Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-81562.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= 81564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=acetone) ---------------------------------------------------------------------- 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=19,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01063 SCF Done: E(RB3LYP) = -1795.44297176 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92430 -24.72514 -24.71692 -19.15276 -14.43723 Alpha occ. eigenvalues -- -14.37634 -14.34437 -14.34363 -14.33881 -10.28970 Alpha occ. eigenvalues -- -10.28662 -10.27660 -10.26598 -10.26463 -10.24840 Alpha occ. eigenvalues -- -10.24560 -10.24038 -10.23911 -10.23799 -10.22940 Alpha occ. eigenvalues -- -10.22364 -10.21943 -10.21669 -10.21581 -10.21201 Alpha occ. eigenvalues -- -10.20906 -10.20858 -10.20852 -10.20473 -10.20289 Alpha occ. eigenvalues -- -10.18129 -7.98543 -5.94920 -5.94564 -5.94284 Alpha occ. eigenvalues -- -1.23244 -1.22963 -1.09301 -1.03695 -0.97617 Alpha occ. eigenvalues -- -0.91779 -0.91495 -0.87913 -0.87824 -0.85598 Alpha occ. eigenvalues -- -0.82513 -0.80799 -0.79918 -0.77266 -0.76628 Alpha occ. eigenvalues -- -0.76531 -0.74647 -0.72973 -0.67450 -0.65849 Alpha occ. eigenvalues -- -0.64062 -0.63978 -0.63826 -0.62721 -0.61013 Alpha occ. eigenvalues -- -0.60229 -0.59026 -0.56597 -0.56151 -0.54813 Alpha occ. eigenvalues -- -0.54216 -0.53679 -0.52005 -0.51760 -0.49956 Alpha occ. eigenvalues -- -0.49594 -0.48582 -0.47780 -0.47621 -0.46733 Alpha occ. eigenvalues -- -0.46616 -0.45854 -0.45265 -0.44817 -0.44358 Alpha occ. eigenvalues -- -0.43912 -0.43673 -0.43402 -0.43155 -0.42628 Alpha occ. eigenvalues -- -0.41530 -0.40600 -0.40236 -0.39352 -0.38926 Alpha occ. eigenvalues -- -0.37950 -0.37698 -0.37243 -0.36953 -0.36737 Alpha occ. eigenvalues -- -0.36410 -0.36131 -0.35966 -0.35367 -0.35000 Alpha occ. eigenvalues -- -0.33782 -0.32825 -0.30579 -0.29885 -0.29583 Alpha occ. eigenvalues -- -0.29235 -0.28494 -0.27802 -0.27401 -0.27166 Alpha occ. eigenvalues -- -0.26501 -0.25115 -0.23050 Alpha virt. eigenvalues -- -0.06637 -0.03300 -0.01845 -0.01632 -0.00901 Alpha virt. eigenvalues -- -0.00689 0.00788 0.02802 0.03343 0.03886 Alpha virt. eigenvalues -- 0.07621 0.08159 0.09414 0.10110 0.10327 Alpha virt. eigenvalues -- 0.11895 0.12084 0.12296 0.13120 0.13954 Alpha virt. eigenvalues -- 0.14105 0.14375 0.14642 0.14883 0.15964 Alpha virt. eigenvalues -- 0.16447 0.16746 0.16966 0.17525 0.17599 Alpha virt. eigenvalues -- 0.18125 0.19163 0.19258 0.20129 0.20626 Alpha virt. eigenvalues -- 0.20800 0.21511 0.21940 0.23007 0.23743 Alpha virt. eigenvalues -- 0.24378 0.24720 0.25313 0.26218 0.26886 Alpha virt. eigenvalues -- 0.28353 0.29444 0.29588 0.30308 0.31477 Alpha virt. eigenvalues -- 0.32347 0.32611 0.33718 0.34560 0.35838 Alpha virt. eigenvalues -- 0.36706 0.37375 0.37893 0.39404 0.39621 Alpha virt. eigenvalues -- 0.42180 0.42868 0.43832 0.44075 0.47278 Alpha virt. eigenvalues -- 0.47862 0.48923 0.49194 0.49991 0.50731 Alpha virt. eigenvalues -- 0.51089 0.51564 0.51640 0.52222 0.53303 Alpha virt. eigenvalues -- 0.53397 0.53645 0.53874 0.54110 0.55307 Alpha virt. eigenvalues -- 0.55871 0.56223 0.56313 0.57236 0.57430 Alpha virt. eigenvalues -- 0.57800 0.57973 0.58270 0.58686 0.59236 Alpha virt. eigenvalues -- 0.59480 0.59814 0.60663 0.61185 0.61489 Alpha virt. eigenvalues -- 0.62378 0.63351 0.63676 0.64344 0.64473 Alpha virt. eigenvalues -- 0.64713 0.64896 0.65066 0.65438 0.66579 Alpha virt. eigenvalues -- 0.67321 0.68476 0.69786 0.69969 0.71264 Alpha virt. eigenvalues -- 0.71558 0.72626 0.73242 0.73670 0.74614 Alpha virt. eigenvalues -- 0.75824 0.76459 0.77225 0.77372 0.77757 Alpha virt. eigenvalues -- 0.78219 0.78697 0.78827 0.79512 0.79820 Alpha virt. eigenvalues -- 0.80361 0.80893 0.81439 0.81817 0.82452 Alpha virt. eigenvalues -- 0.82755 0.82976 0.83282 0.84381 0.85074 Alpha virt. eigenvalues -- 0.85810 0.85967 0.86661 0.86935 0.87207 Alpha virt. eigenvalues -- 0.87830 0.88267 0.88848 0.89265 0.90445 Alpha virt. eigenvalues -- 0.91491 0.92143 0.93115 0.93789 0.94305 Alpha virt. eigenvalues -- 0.94627 0.95029 0.96264 0.97151 0.97626 Alpha virt. eigenvalues -- 0.97937 0.98614 0.99354 1.00630 1.01261 Alpha virt. eigenvalues -- 1.02661 1.03988 1.04396 1.06097 1.07860 Alpha virt. eigenvalues -- 1.09693 1.10678 1.11466 1.12184 1.13113 Alpha virt. eigenvalues -- 1.13938 1.14375 1.15611 1.16187 1.16775 Alpha virt. eigenvalues -- 1.17825 1.18529 1.20120 1.20909 1.21264 Alpha virt. eigenvalues -- 1.22043 1.22547 1.24856 1.25656 1.26627 Alpha virt. eigenvalues -- 1.27149 1.27492 1.29593 1.29913 1.31292 Alpha virt. eigenvalues -- 1.31713 1.33023 1.33864 1.34797 1.35289 Alpha virt. eigenvalues -- 1.35509 1.36587 1.36809 1.37196 1.37388 Alpha virt. eigenvalues -- 1.38009 1.38352 1.38797 1.39898 1.40590 Alpha virt. eigenvalues -- 1.41723 1.42687 1.43057 1.43749 1.44802 Alpha virt. eigenvalues -- 1.45727 1.46721 1.47379 1.48219 1.49289 Alpha virt. eigenvalues -- 1.50562 1.51086 1.52251 1.52596 1.54255 Alpha virt. eigenvalues -- 1.55664 1.57527 1.58771 1.61887 1.62519 Alpha virt. eigenvalues -- 1.63944 1.65176 1.66985 1.67730 1.69664 Alpha virt. eigenvalues -- 1.71200 1.72116 1.73719 1.74248 1.74957 Alpha virt. eigenvalues -- 1.75601 1.75981 1.76829 1.77166 1.78453 Alpha virt. eigenvalues -- 1.79203 1.79817 1.80252 1.80925 1.81064 Alpha virt. eigenvalues -- 1.81359 1.82331 1.83925 1.84373 1.85139 Alpha virt. eigenvalues -- 1.86078 1.87274 1.88145 1.88983 1.90032 Alpha virt. eigenvalues -- 1.90815 1.91175 1.91364 1.92461 1.92539 Alpha virt. eigenvalues -- 1.93100 1.93244 1.93974 1.94734 1.95553 Alpha virt. eigenvalues -- 1.96288 1.96387 1.96992 1.97221 1.98962 Alpha virt. eigenvalues -- 1.99375 2.00147 2.01798 2.02622 2.04212 Alpha virt. eigenvalues -- 2.04615 2.05138 2.05615 2.06187 2.07276 Alpha virt. eigenvalues -- 2.07513 2.08729 2.09720 2.10265 2.11056 Alpha virt. eigenvalues -- 2.11435 2.12121 2.13597 2.14336 2.15086 Alpha virt. eigenvalues -- 2.16346 2.17156 2.18792 2.20046 2.21395 Alpha virt. eigenvalues -- 2.22081 2.23194 2.23807 2.24820 2.24995 Alpha virt. eigenvalues -- 2.26237 2.26456 2.26981 2.27334 2.29236 Alpha virt. eigenvalues -- 2.29359 2.30129 2.30310 2.31253 2.32065 Alpha virt. eigenvalues -- 2.33748 2.34383 2.34917 2.36350 2.37136 Alpha virt. eigenvalues -- 2.37854 2.38936 2.39644 2.40038 2.40535 Alpha virt. eigenvalues -- 2.41166 2.43257 2.44628 2.45063 2.45916 Alpha virt. eigenvalues -- 2.47063 2.48047 2.48208 2.49218 2.49401 Alpha virt. eigenvalues -- 2.49857 2.51582 2.52661 2.53220 2.54944 Alpha virt. eigenvalues -- 2.55984 2.56325 2.56923 2.57455 2.57875 Alpha virt. eigenvalues -- 2.58207 2.58968 2.59362 2.60206 2.60708 Alpha virt. eigenvalues -- 2.61035 2.63100 2.64052 2.64995 2.65320 Alpha virt. eigenvalues -- 2.66721 2.67728 2.67980 2.68404 2.68974 Alpha virt. eigenvalues -- 2.70862 2.72014 2.74109 2.74722 2.75225 Alpha virt. eigenvalues -- 2.76210 2.77736 2.78329 2.79153 2.81310 Alpha virt. eigenvalues -- 2.82058 2.82942 2.83294 2.85930 2.87905 Alpha virt. eigenvalues -- 2.88735 2.90353 2.90472 2.92557 2.93483 Alpha virt. eigenvalues -- 2.95162 2.97069 3.00193 3.03044 3.04028 Alpha virt. eigenvalues -- 3.05150 3.05603 3.07503 3.09179 3.11528 Alpha virt. eigenvalues -- 3.12498 3.17074 3.17862 3.18840 3.19092 Alpha virt. eigenvalues -- 3.22868 3.24766 3.25305 3.29751 3.31132 Alpha virt. eigenvalues -- 3.34537 3.35261 3.37993 3.39387 3.44685 Alpha virt. eigenvalues -- 3.45778 3.46513 3.46988 3.48703 3.50997 Alpha virt. eigenvalues -- 3.53093 3.54618 3.55787 3.76850 3.77514 Alpha virt. eigenvalues -- 3.82362 3.94708 4.00776 4.04001 4.04979 Alpha virt. eigenvalues -- 4.07015 4.08595 4.12245 4.13209 4.14069 Alpha virt. eigenvalues -- 4.14846 4.17302 4.20497 4.26543 4.30040 Alpha virt. eigenvalues -- 4.33527 4.35530 4.39595 4.41396 4.41651 Alpha virt. eigenvalues -- 4.42516 4.46480 4.51181 4.56921 4.62370 Alpha virt. eigenvalues -- 4.62546 4.74025 4.83915 4.89316 5.28016 Alpha virt. eigenvalues -- 5.63104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.393666 -0.000062 -0.000000 -0.000028 0.000012 -0.083768 2 F -0.000062 9.105574 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.081861 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.229396 -0.005083 0.003583 5 N 0.000012 -0.000464 -0.000000 -0.005083 6.703390 0.000014 6 N -0.083768 -0.000000 -0.000000 0.003583 0.000014 6.912807 7 N -0.000001 -0.000003 -0.000000 -0.017084 0.259685 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073904 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001319 0.000711 0.000000 0.218581 -0.034943 -0.003004 11 C -0.060548 -0.006286 -0.000000 -0.059458 0.003357 -0.059865 12 C 0.002149 -0.004011 -0.000000 -0.040929 0.239152 -0.004013 13 C -0.000148 -0.057571 0.000028 -0.050890 -0.006439 0.000069 14 C 0.003022 0.000089 -0.000000 -0.004149 -0.000070 -0.006789 15 C 0.282972 -0.000025 0.000000 -0.003318 0.000305 0.438041 16 C -0.000074 0.270480 0.003297 0.003025 -0.000366 -0.000000 17 C 0.000004 0.002903 0.003102 -0.007822 0.000935 0.000001 18 C -0.076124 -0.000000 -0.000000 0.000308 -0.000004 0.406447 19 C -0.000001 -0.037366 -0.038014 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041614 0.000885 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.388910 -0.000000 22 C 0.307928 0.000000 0.000000 -0.000010 -0.000000 -0.108430 23 C -0.000000 0.002477 0.291450 -0.000013 0.000010 0.000000 24 C 0.004172 -0.000000 0.000000 0.000015 -0.000000 -0.062905 25 C 0.000000 -0.000000 0.000000 0.000266 -0.100978 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005088 27 C 0.000135 -0.000000 0.000000 -0.000075 0.000000 -0.010749 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001242 0.014154 0.000000 0.003255 -0.000009 0.004000 33 H -0.001053 0.000155 0.000000 -0.000436 -0.036421 0.002900 34 H 0.001466 0.013663 0.000000 0.003473 -0.032454 0.000164 35 H 0.000261 -0.000002 -0.000000 0.008301 -0.000002 0.007412 36 H -0.000195 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001313 -0.000000 0.000000 0.000221 0.000001 -0.000350 38 H 0.000014 0.000001 0.000000 0.282031 -0.008220 0.000032 39 H 0.000000 -0.000020 -0.000022 0.021945 0.000048 -0.000000 40 H 0.000000 -0.000510 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001074 0.000003 -0.000001 0.000000 42 H -0.000000 0.000345 0.000000 0.000002 -0.042134 -0.000000 43 H -0.030657 0.000000 -0.000000 -0.000000 0.000000 0.004529 44 H 0.000000 -0.000000 0.000000 0.000004 0.005245 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000341 -0.000000 0.019434 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 -0.001319 -0.060548 0.002149 2 F -0.000003 0.000002 0.000000 0.000711 -0.006286 -0.004011 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017084 -0.000015 -0.000000 0.218581 -0.059458 -0.040929 5 N 0.259685 -0.073904 0.000000 -0.034943 0.003357 0.239152 6 N 0.000003 0.000000 -0.000000 -0.003004 -0.059865 -0.004013 7 N 6.827975 -0.060445 0.000000 -0.000485 -0.000015 -0.053933 8 N -0.060445 6.743022 0.000000 -0.000164 0.000001 0.005130 9 N 0.000000 0.000000 6.733643 -0.000000 0.000000 0.000000 10 C -0.000485 -0.000164 -0.000000 4.918643 0.344960 0.331973 11 C -0.000015 0.000001 0.000000 0.344960 5.085902 -0.046821 12 C -0.053933 0.005130 0.000000 0.331973 -0.046821 5.019313 13 C -0.000810 -0.000327 -0.000000 0.278320 -0.059648 -0.060646 14 C -0.000001 -0.000000 -0.000000 -0.038066 0.360650 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033461 0.321797 -0.007892 16 C -0.000023 -0.000043 0.000000 -0.051826 -0.000522 -0.005136 17 C 0.000599 -0.000069 -0.000000 -0.040983 -0.003104 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35 H -0.000000 -0.000000 0.000000 0.000180 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000008 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000136 -0.000000 -0.000000 0.000000 0.000000 43 H 0.508125 -0.000000 0.002125 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538889 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002125 -0.000000 0.585483 -0.000147 -0.005142 0.000016 46 H -0.000012 -0.000000 -0.000147 0.573228 0.000015 -0.005138 47 H -0.000001 0.000000 -0.005142 0.000015 0.571101 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005138 -0.000151 0.573202 Mulliken charges: 1 1 S 0.257696 2 F -0.304284 3 F -0.297273 4 O -0.585729 5 N -0.259534 6 N -0.465607 7 N -0.323485 8 N -0.495458 9 N -0.531924 10 C 0.248188 11 C -0.097660 12 C -0.074264 13 C 0.030893 14 C -0.312326 15 C 0.064107 16 C 0.317893 17 C -0.128701 18 C 0.257186 19 C -0.194443 20 C -0.145271 21 C 0.284877 22 C -0.339901 23 C 0.355922 24 C 0.094964 25 C 0.229152 26 C -0.135115 27 C -0.123806 28 C -0.093730 29 C -0.088494 30 C 0.093116 31 C 0.253530 32 H 0.125625 33 H 0.165202 34 H 0.154664 35 H 0.134950 36 H 0.116497 37 H 0.115951 38 H 0.334277 39 H 0.123148 40 H 0.136777 41 H 0.124025 42 H 0.165688 43 H 0.165900 44 H 0.141167 45 H 0.118961 46 H 0.126195 47 H 0.130928 48 H 0.129529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.257696 2 F -0.304284 3 F -0.297273 4 O -0.251453 5 N -0.259534 6 N -0.465607 7 N -0.323485 8 N -0.495458 9 N -0.531924 10 C 0.248188 11 C 0.027964 12 C 0.245602 13 C 0.030893 14 C 0.055072 15 C 0.064107 16 C 0.317893 17 C -0.005554 18 C 0.257186 19 C -0.057666 20 C -0.021246 21 C 0.450565 22 C -0.174001 23 C 0.355922 24 C 0.094964 25 C 0.370320 26 C -0.016154 27 C 0.002388 28 C 0.037198 29 C 0.041034 30 C 0.093116 31 C 0.253530 Electronic spatial extent (au): = 17492.8908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2936 Y= -3.4769 Z= 5.2865 Tot= 8.2497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5753 YY= -190.6779 ZZ= -167.5133 XY= -6.6022 XZ= 25.7461 YZ= -5.5810 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3198 YY= 12.5776 ZZ= 35.7422 XY= -6.6022 XZ= 25.7461 YZ= -5.5810 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -620.5688 YYY= 6.0703 ZZZ= -39.2394 XYY= 12.6233 XXY= -151.3555 XXZ= 222.9423 XZZ= -28.2295 YZZ= 14.4047 YYZ= -36.0588 XYZ= 23.7155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25659.8424 YYYY= -3117.1453 ZZZZ= -1948.0493 XXXY= -875.4363 XXXZ= 1622.8203 YYYX= 329.6002 YYYZ= 57.5022 ZZZX= 19.6468 ZZZY= 166.9860 XXYY= -3927.6226 XXZZ= -3394.8548 YYZZ= -827.8444 XXYZ= 118.0171 YYXZ= 57.7339 ZZXY= -60.6356 N-N= 3.079373168151D+03 E-N=-1.035961623296D+04 KE= 1.781585053192D+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 0.001129071 0.000587386 -0.001336965 2 9 -0.000377323 -0.000090165 -0.001474002 3 9 -0.002327659 -0.000318416 -0.000608631 4 8 0.001470371 0.001354451 -0.001971574 5 7 -0.001789952 0.001148109 0.000937298 6 7 0.000817152 0.000462341 -0.001759427 7 7 -0.000720903 0.001257935 0.000283804 8 7 -0.000201375 0.001236105 -0.001082187 9 7 0.001348319 0.000488796 -0.000635846 10 6 -0.001464314 -0.000828346 0.002295063 11 6 -0.000455114 -0.000002491 0.000457550 12 6 0.000095631 -0.001165154 0.000740196 13 6 0.000265439 0.000123676 -0.000547445 14 6 -0.000261350 -0.000093108 0.000472903 15 6 -0.001696005 -0.000872604 0.002250201 16 6 0.000343736 -0.000314591 0.001742894 17 6 0.000519460 -0.000015038 0.000288642 18 6 0.000290209 -0.000059404 0.000645938 19 6 -0.000651363 -0.000087971 -0.000057129 20 6 -0.000961925 0.000047012 -0.000784688 21 6 0.001392406 -0.004137184 0.002432872 22 6 -0.000014808 -0.000238248 0.000161256 23 6 0.003469303 0.000417442 0.001051319 24 6 -0.000670587 -0.000103872 0.000263795 25 6 0.001182516 0.001155160 -0.002742772 26 6 0.000555301 -0.000382853 0.001192315 27 6 0.000475904 0.000147680 -0.000233940 28 6 0.001156514 -0.000093656 0.000826445 29 6 -0.000306599 0.000638916 -0.002018600 30 6 -0.000181221 -0.000081759 0.000127164 31 6 -0.002343132 -0.000772348 0.000923400 32 1 0.000378583 0.000060379 -0.000512475 33 1 -0.000359751 0.000348003 0.000422792 34 1 0.000371937 0.000304086 -0.000315111 35 1 -0.000006277 -0.000481353 -0.000412174 36 1 0.000128535 -0.000041464 -0.000015616 37 1 -0.000111823 0.000142635 -0.000034074 38 1 -0.000777721 -0.000095085 -0.000223721 39 1 -0.000597473 0.000122254 -0.000329355 40 1 0.000098114 -0.000007759 0.000198314 41 1 0.000280311 0.000059799 -0.000188994 42 1 0.000315421 -0.000083680 -0.000049454 43 1 -0.000035140 -0.000080407 0.000206397 44 1 0.000090579 0.000062221 -0.000266420 45 1 0.000201102 0.000235255 -0.000342077 46 1 0.000730064 0.000311147 -0.000373501 47 1 -0.000395427 -0.000200737 0.000394163 48 1 -0.000398734 -0.000063095 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137184 RMS 0.000956650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003462614 RMS 0.000604057 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=-6.98358453D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08661345 RMS(Int)= 0.00245252 Iteration 2 RMS(Cart)= 0.00448538 RMS(Int)= 0.00000807 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00093 0.00000 -0.00316 -0.00316 3.34193 R2 3.26271 -0.00094 0.00000 -0.00331 -0.00331 3.25940 R3 2.57759 -0.00149 0.00000 -0.00286 -0.00286 2.57473 R4 2.54268 0.00242 0.00000 0.00433 0.00433 2.54701 R5 2.66779 0.00253 0.00000 0.00578 0.00578 2.67357 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00162 0.00000 0.00276 0.00276 2.57600 R8 2.75199 0.00053 0.00000 0.00141 0.00141 2.75340 R9 2.55070 -0.00212 0.00000 -0.00395 -0.00396 2.54674 R10 2.45109 0.00235 0.00000 0.00366 0.00366 2.45476 R11 2.61489 0.00147 0.00000 0.00321 0.00321 2.61810 R12 2.50900 -0.00088 0.00000 -0.00152 -0.00152 2.50748 R13 2.50273 0.00346 0.00000 0.00590 0.00590 2.50862 R14 2.56601 0.00134 0.00000 0.00276 0.00276 2.56877 R15 2.19914 0.00157 0.00000 0.00125 0.00125 2.20039 R16 2.97246 0.00064 0.00000 0.00249 0.00249 2.97495 R17 2.93909 0.00038 0.00000 0.00139 0.00139 2.94048 R18 2.91495 0.00010 0.00000 0.00034 0.00034 2.91528 R19 2.90944 0.00027 0.00000 0.00094 0.00094 2.91038 R20 2.85632 0.00071 0.00000 0.00228 0.00228 2.85860 R21 2.06770 -0.00061 0.00000 -0.00176 -0.00176 2.06594 R22 2.06366 -0.00023 0.00000 -0.00068 -0.00068 2.06298 R23 2.05889 -0.00052 0.00000 -0.00148 -0.00148 2.05741 R24 2.64102 0.00036 0.00000 0.00079 0.00079 2.64182 R25 2.64636 0.00051 0.00000 0.00116 0.00116 2.64752 R26 2.06043 0.00010 0.00000 0.00029 0.00029 2.06072 R27 2.06510 -0.00010 0.00000 -0.00030 -0.00030 2.06480 R28 2.06632 -0.00018 0.00000 -0.00051 -0.00051 2.06581 R29 2.62193 0.00001 0.00000 0.00000 0.00000 2.62193 R30 2.63489 0.00015 0.00000 0.00035 0.00035 2.63524 R31 2.04710 -0.00012 0.00000 -0.00034 -0.00034 2.04676 R32 2.59785 -0.00016 0.00000 -0.00046 -0.00047 2.59739 R33 2.78599 0.00013 0.00000 0.00038 0.00038 2.78637 R34 2.62685 -0.00005 0.00000 -0.00015 -0.00015 2.62671 R35 2.04646 0.00008 0.00000 0.00023 0.00023 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62503 R37 2.04818 0.00009 0.00000 0.00025 0.00025 2.04843 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00014 0.00000 0.00039 0.00039 2.04091 R40 2.65668 0.00099 0.00000 0.00220 0.00220 2.65888 R41 2.65658 0.00128 0.00000 0.00284 0.00284 2.65942 R42 2.04273 0.00023 0.00000 0.00065 0.00065 2.04338 R43 2.62246 -0.00033 0.00000 -0.00068 -0.00068 2.62178 R44 2.05053 -0.00040 0.00000 -0.00114 -0.00114 2.04940 R45 2.62445 -0.00051 0.00000 -0.00109 -0.00109 2.62336 R46 2.04773 -0.00041 0.00000 -0.00115 -0.00115 2.04659 R47 2.65648 0.00100 0.00000 0.00226 0.00226 2.65873 R48 2.04966 -0.00011 0.00000 -0.00032 -0.00032 2.04935 R49 2.65456 0.00066 0.00000 0.00148 0.00148 2.65604 R50 2.04987 -0.00003 0.00000 -0.00010 -0.00010 2.04977 R51 2.70765 -0.00106 0.00000 -0.00261 -0.00261 2.70503 A1 1.55421 0.00105 0.00000 0.00325 0.00326 1.55747 A2 1.88035 -0.00046 0.00000 -0.00287 -0.00287 1.87747 A3 2.09895 -0.00032 0.00000 -0.00093 -0.00093 2.09802 A4 1.90495 0.00056 0.00000 0.00169 0.00168 1.90663 A5 2.27888 -0.00024 0.00000 -0.00061 -0.00061 2.27826 A6 1.96577 -0.00070 0.00000 -0.00149 -0.00149 1.96428 A7 1.79023 0.00143 0.00000 0.00484 0.00484 1.79507 A8 1.79080 0.00116 0.00000 0.00652 0.00651 1.79731 A9 1.87027 0.00073 0.00000 0.00646 0.00646 1.87673 A10 1.90410 -0.00026 0.00000 -0.00158 -0.00159 1.90251 A11 1.93188 -0.00044 0.00000 -0.00456 -0.00456 1.92732 A12 1.91944 -0.00022 0.00000 0.00008 0.00007 1.91951 A13 1.90703 -0.00028 0.00000 -0.00161 -0.00161 1.90542 A14 1.93022 0.00048 0.00000 0.00137 0.00136 1.93158 A15 1.94117 0.00033 0.00000 0.00441 0.00437 1.94554 A16 1.97544 0.00027 0.00000 0.00556 0.00553 1.98098 A17 1.85296 -0.00018 0.00000 -0.00359 -0.00358 1.84939 A18 1.91660 -0.00010 0.00000 0.00264 0.00260 1.91920 A19 1.90259 -0.00033 0.00000 -0.00758 -0.00757 1.89502 A20 1.87154 -0.00002 0.00000 -0.00254 -0.00253 1.86901 A21 1.95486 -0.00048 0.00000 -0.00192 -0.00192 1.95293 A22 1.89171 -0.00041 0.00000 -0.00623 -0.00622 1.88548 A23 1.87492 0.00035 0.00000 0.00357 0.00357 1.87849 A24 1.89069 0.00058 0.00000 0.00314 0.00313 1.89382 A25 1.94157 0.00020 0.00000 0.00333 0.00333 1.94489 A26 1.90925 -0.00027 0.00000 -0.00225 -0.00225 1.90700 A27 2.14895 -0.00043 0.00000 -0.00181 -0.00181 2.14714 A28 2.10690 0.00043 0.00000 0.00165 0.00165 2.10855 A29 2.02730 0.00000 0.00000 0.00014 0.00015 2.02745 A30 1.91999 0.00093 0.00000 0.00657 0.00656 1.92655 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00044 1.93237 A32 1.91992 -0.00020 0.00000 -0.00177 -0.00177 1.91815 A33 1.90125 -0.00037 0.00000 -0.00132 -0.00133 1.89992 A34 1.89792 -0.00032 0.00000 -0.00147 -0.00147 1.89645 A35 1.89130 -0.00004 0.00000 -0.00171 -0.00171 1.88959 A36 1.97900 -0.00052 0.00000 -0.00149 -0.00149 1.97751 A37 2.10844 -0.00015 0.00000 -0.00101 -0.00103 2.10742 A38 2.19537 0.00067 0.00000 0.00225 0.00224 2.19760 A39 2.08094 -0.00000 0.00000 -0.00003 -0.00004 2.08090 A40 2.04026 0.00003 0.00000 0.00011 0.00011 2.04036 A41 2.16199 -0.00003 0.00000 -0.00008 -0.00009 2.16190 A42 2.13277 0.00006 0.00000 0.00045 0.00044 2.13321 A43 2.05302 0.00065 0.00000 0.00401 0.00400 2.05703 A44 2.09736 -0.00071 0.00000 -0.00442 -0.00442 2.09294 A45 1.99731 0.00022 0.00000 0.00093 0.00092 1.99823 A46 2.07256 0.00130 0.00000 0.00516 0.00516 2.07771 A47 2.21331 -0.00152 0.00000 -0.00607 -0.00607 2.20724 A48 2.04788 -0.00025 0.00000 -0.00117 -0.00117 2.04671 A49 2.11256 -0.00009 0.00000 -0.00071 -0.00071 2.11184 A50 2.12275 0.00033 0.00000 0.00189 0.00189 2.12463 A51 2.06996 -0.00045 0.00000 -0.00197 -0.00197 2.06800 A52 2.12265 -0.00011 0.00000 -0.00112 -0.00112 2.12153 A53 2.09058 0.00056 0.00000 0.00309 0.00309 2.09366 A54 1.93194 -0.00130 0.00000 -0.00530 -0.00530 1.92663 A55 2.14314 0.00038 0.00000 0.00099 0.00099 2.14413 A56 2.20809 0.00092 0.00000 0.00431 0.00431 2.21240 A57 1.92847 -0.00006 0.00000 -0.00120 -0.00121 1.92726 A58 2.10588 -0.00015 0.00000 -0.00051 -0.00051 2.10537 A59 2.24883 0.00021 0.00000 0.00170 0.00170 2.25054 A60 2.07020 -0.00020 0.00000 -0.00079 -0.00079 2.06941 A61 2.08652 -0.00046 0.00000 -0.00183 -0.00183 2.08469 A62 2.12646 0.00067 0.00000 0.00262 0.00262 2.12908 A63 2.12836 -0.00122 0.00000 -0.00489 -0.00489 2.12347 A64 2.08484 0.00112 0.00000 0.00444 0.00444 2.08928 A65 2.06998 0.00010 0.00000 0.00045 0.00045 2.07043 A66 2.00683 -0.00185 0.00000 -0.00774 -0.00774 1.99909 A67 2.12226 0.00075 0.00000 0.00279 0.00279 2.12505 A68 2.15409 0.00110 0.00000 0.00494 0.00494 2.15903 A69 2.11130 -0.00014 0.00000 -0.00050 -0.00050 2.11080 A70 2.09860 0.00029 0.00000 0.00161 0.00161 2.10021 A71 2.07326 -0.00015 0.00000 -0.00110 -0.00110 2.07216 A72 2.10886 0.00038 0.00000 0.00175 0.00175 2.11061 A73 2.07053 0.00061 0.00000 0.00406 0.00406 2.07459 A74 2.10380 -0.00098 0.00000 -0.00581 -0.00581 2.09799 A75 2.09464 -0.00051 0.00000 -0.00215 -0.00215 2.09249 A76 2.10087 -0.00034 0.00000 -0.00265 -0.00265 2.09822 A77 2.08767 0.00085 0.00000 0.00479 0.00479 2.09246 A78 2.09664 -0.00094 0.00000 -0.00418 -0.00418 2.09247 A79 2.09945 0.00006 0.00000 -0.00048 -0.00048 2.09898 A80 2.08709 0.00088 0.00000 0.00465 0.00465 2.09174 A81 2.08494 0.00112 0.00000 0.00462 0.00462 2.08957 A82 2.09717 -0.00033 0.00000 -0.00138 -0.00138 2.09579 A83 2.10107 -0.00080 0.00000 -0.00324 -0.00324 2.09783 A84 3.14026 0.00004 0.00000 0.00255 0.00255 3.14281 A85 3.14118 -0.00001 0.00000 -0.00079 -0.00079 3.14038 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00011 0.00000 -0.00900 -0.00898 3.11094 D3 -0.00433 0.00005 0.00000 0.00222 0.00222 -0.00211 D4 3.13310 0.00001 0.00000 0.00041 0.00041 3.13350 D5 -2.77069 -0.00050 0.00000 -0.02946 -0.02946 -2.80015 D6 -0.69324 -0.00050 0.00000 -0.02657 -0.02657 -0.71981 D7 1.43453 -0.00036 0.00000 -0.02884 -0.02883 1.40570 D8 3.11496 -0.00003 0.00000 -0.00052 -0.00054 3.11441 D9 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-0.00342 -0.00343 3.14037 D28 -0.00763 -0.00001 0.00000 -0.00072 -0.00071 -0.00834 D29 3.13933 -0.00000 0.00000 0.00025 0.00025 3.13958 D30 -0.89329 -0.00027 0.00000 -0.04946 -0.04947 -0.94276 D31 1.27412 0.00005 0.00000 -0.03828 -0.03826 1.23585 D32 -2.96063 0.00006 0.00000 -0.04059 -0.04059 -3.00122 D33 -2.96082 -0.00026 0.00000 -0.05136 -0.05137 -3.01220 D34 -0.79341 0.00007 0.00000 -0.04018 -0.04017 -0.83358 D35 1.25503 0.00008 0.00000 -0.04250 -0.04250 1.21253 D36 1.20062 -0.00053 0.00000 -0.05207 -0.05208 1.14855 D37 -2.91515 -0.00020 0.00000 -0.04088 -0.04087 -2.95602 D38 -0.86671 -0.00020 0.00000 -0.04320 -0.04320 -0.90991 D39 1.16368 -0.00074 0.00000 -0.06472 -0.06472 1.09896 D40 -0.92181 -0.00031 0.00000 -0.05789 -0.05788 -0.97970 D41 -3.02090 -0.00047 0.00000 -0.05917 -0.05917 -3.08007 D42 -3.07293 -0.00014 0.00000 -0.05779 -0.05779 -3.13072 D43 1.12476 0.00029 0.00000 -0.05095 -0.05095 1.07381 D44 -0.97433 0.00013 0.00000 -0.05223 -0.05224 -1.02656 D45 -0.96509 -0.00033 0.00000 -0.05887 -0.05887 -1.02396 D46 -3.05058 0.00010 0.00000 -0.05204 -0.05203 -3.10262 D47 1.13351 -0.00006 0.00000 -0.05332 -0.05332 1.08020 D48 -3.08044 -0.00007 0.00000 -0.10157 -0.10157 3.10118 D49 0.07059 -0.00004 0.00000 -0.09958 -0.09958 -0.02899 D50 1.14713 -0.00053 0.00000 -0.10577 -0.10577 1.04136 D51 -1.98502 -0.00050 0.00000 -0.10379 -0.10379 -2.08881 D52 -0.96807 -0.00037 0.00000 -0.10569 -0.10568 -1.07376 D53 2.18296 -0.00034 0.00000 -0.10370 -0.10370 2.07926 D54 1.12279 0.00029 0.00000 0.01284 0.01284 1.13563 D55 -0.97986 0.00015 0.00000 0.01048 0.01048 -0.96938 D56 -3.07008 0.00035 0.00000 0.01403 0.01403 -3.05605 D57 -1.07757 -0.00022 0.00000 0.00044 0.00044 -1.07713 D58 3.10296 -0.00035 0.00000 -0.00191 -0.00191 3.10104 D59 1.01274 -0.00015 0.00000 0.00164 0.00163 1.01438 D60 -3.12317 0.00006 0.00000 0.00641 0.00641 -3.11676 D61 1.05736 -0.00008 0.00000 0.00406 0.00405 1.06141 D62 -1.03285 0.00012 0.00000 0.00760 0.00760 -1.02525 D63 1.96571 -0.00014 0.00000 0.00126 0.00125 1.96697 D64 -1.20730 -0.00027 0.00000 -0.00901 -0.00902 -1.21632 D65 -2.13671 0.00041 0.00000 0.01321 0.01322 -2.12349 D66 0.97346 0.00028 0.00000 0.00294 0.00295 0.97641 D67 -0.07181 -0.00006 0.00000 0.00414 0.00414 -0.06767 D68 3.03836 -0.00019 0.00000 -0.00613 -0.00613 3.03223 D69 0.00419 -0.00018 0.00000 -0.00772 -0.00772 -0.00354 D70 -3.13735 -0.00002 0.00000 -0.00042 -0.00042 -3.13778 D71 3.13674 -0.00021 0.00000 -0.00962 -0.00961 3.12713 D72 -0.00480 -0.00004 0.00000 -0.00231 -0.00231 -0.00711 D73 3.13683 0.00003 0.00000 0.00101 0.00101 3.13784 D74 0.00360 -0.00008 0.00000 -0.00411 -0.00412 -0.00051 D75 0.00404 0.00005 0.00000 0.00287 0.00288 0.00692 D76 -3.12918 -0.00005 0.00000 -0.00224 -0.00225 -3.13144 D77 -3.13952 0.00017 0.00000 0.00770 0.00770 -3.13182 D78 0.00239 0.00014 0.00000 0.00627 0.00627 0.00866 D79 0.00202 0.00001 0.00000 0.00056 0.00056 0.00258 D80 -3.13925 -0.00002 0.00000 -0.00088 -0.00088 -3.14013 D81 -0.00065 -0.00003 0.00000 -0.00171 -0.00171 -0.00236 D82 3.14141 -0.00003 0.00000 -0.00153 -0.00153 3.13988 D83 3.13237 0.00008 0.00000 0.00357 0.00356 3.13593 D84 -0.00876 0.00008 0.00000 0.00376 0.00375 -0.00501 D85 0.00202 -0.00007 0.00000 -0.00401 -0.00402 -0.00199 D86 -3.13497 -0.00003 0.00000 -0.00200 -0.00200 -3.13697 D87 3.13779 -0.00002 0.00000 -0.00088 -0.00089 3.13690 D88 0.00080 0.00002 0.00000 0.00113 0.00113 0.00193 D89 -3.04586 -0.00001 0.00000 -0.00107 -0.00107 -3.04692 D90 0.09698 -0.00001 0.00000 -0.00105 -0.00104 0.09593 D91 0.10179 -0.00006 0.00000 -0.00431 -0.00431 0.09748 D92 -3.03856 -0.00006 0.00000 -0.00429 -0.00429 -3.04285 D93 3.14133 0.00002 0.00000 0.00066 0.00066 -3.14119 D94 0.00175 0.00002 0.00000 0.00077 0.00077 0.00252 D95 -0.00058 0.00005 0.00000 0.00211 0.00211 0.00153 D96 -3.14017 0.00005 0.00000 0.00222 0.00222 -3.13795 D97 3.14122 -0.00000 0.00000 -0.00010 -0.00010 3.14112 D98 -0.00240 -0.00000 0.00000 -0.00021 -0.00021 -0.00261 D99 -0.00083 -0.00001 0.00000 -0.00028 -0.00028 -0.00111 D100 3.13874 -0.00001 0.00000 -0.00039 -0.00039 3.13835 D101 -3.13562 -0.00001 0.00000 -0.00044 -0.00044 -3.13606 D102 0.01399 -0.00004 0.00000 -0.00182 -0.00182 0.01216 D103 0.00474 -0.00001 0.00000 -0.00046 -0.00046 0.00429 D104 -3.12884 -0.00004 0.00000 -0.00184 -0.00184 -3.13068 D105 3.13630 0.00002 0.00000 0.00079 0.00079 3.13708 D106 -0.00342 0.00002 0.00000 0.00110 0.00110 -0.00232 D107 -0.00409 0.00002 0.00000 0.00081 0.00081 -0.00329 D108 3.13937 0.00002 0.00000 0.00112 0.00112 3.14049 D109 -0.00219 -0.00001 0.00000 -0.00021 -0.00021 -0.00239 D110 -3.14010 -0.00002 0.00000 -0.00068 -0.00068 -3.14078 D111 3.13151 0.00003 0.00000 0.00117 0.00117 3.13268 D112 -0.00641 0.00002 0.00000 0.00070 0.00070 -0.00571 D113 0.00091 -0.00001 0.00000 -0.00050 -0.00050 0.00041 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13966 D115 3.14059 -0.00002 0.00000 -0.00080 -0.00080 3.13979 D116 -0.00010 -0.00000 0.00000 -0.00018 -0.00018 -0.00028 D117 -0.00109 0.00001 0.00000 0.00053 0.00053 -0.00056 D118 -3.14112 -0.00001 0.00000 -0.00028 -0.00028 -3.14140 D119 3.13686 0.00002 0.00000 0.00098 0.00098 3.13783 D120 -0.00317 0.00000 0.00000 0.00017 0.00017 -0.00301 D121 0.00172 -0.00000 0.00000 -0.00018 -0.00018 0.00155 D122 -3.14144 0.00001 0.00000 0.00064 0.00064 -3.14080 D123 -3.14077 -0.00002 0.00000 -0.00080 -0.00080 -3.14157 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003463 0.000002 NO RMS Force 0.000604 0.000001 NO Maximum Displacement 0.545912 0.000006 NO RMS Displacement 0.087315 0.000004 NO Predicted change in Energy=-3.898211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769372 -1.765436 2.600911 2 9 0 -3.554414 -1.328894 1.702256 3 9 0 -7.039066 -1.184760 -1.443985 4 8 0 -0.893837 0.277304 -1.253454 5 7 0 -2.097765 2.085562 0.697983 6 7 0 1.540666 -1.019479 0.259737 7 7 0 -1.699117 2.777922 -0.406518 8 7 0 -3.384541 3.864686 0.635093 9 7 0 8.640070 1.015792 -1.684760 10 6 0 -1.585082 -0.216546 -0.122112 11 6 0 -0.903400 -1.572796 0.295308 12 6 0 -1.466093 0.816641 1.035304 13 6 0 -3.065472 -0.478936 -0.467837 14 6 0 -0.837942 -2.558026 -0.886625 15 6 0 0.473164 -1.395914 0.897029 16 6 0 -3.977772 -1.014891 0.445854 17 6 0 -3.564841 -0.196533 -1.746001 18 6 0 2.661388 -0.986809 1.073588 19 6 0 -5.311179 -1.262010 0.152560 20 6 0 -4.896171 -0.426184 -2.091664 21 6 0 -3.102013 2.751730 1.301259 22 6 0 2.431059 -1.361661 2.375749 23 6 0 -5.748315 -0.955601 -1.130837 24 6 0 3.952175 -0.566730 0.497823 25 6 0 -2.505641 3.831560 -0.401356 26 6 0 5.145206 -0.620239 1.241813 27 6 0 4.004726 -0.097186 -0.827798 28 6 0 6.350569 -0.214992 0.687087 29 6 0 5.205343 0.309794 -1.393523 30 6 0 6.389598 0.254748 -0.638547 31 6 0 7.631062 0.673666 -1.215004 32 1 0 -1.540789 -2.002968 1.072407 33 1 0 -0.407522 1.005673 1.223622 34 1 0 -1.932916 0.448052 1.947206 35 1 0 -0.187606 -2.168280 -1.670409 36 1 0 -1.833188 -2.726582 -1.304888 37 1 0 -0.441117 -3.518910 -0.548582 38 1 0 -1.088853 1.232973 -1.324648 39 1 0 -2.879014 0.210689 -2.478748 40 1 0 -5.978415 -1.677781 0.897516 41 1 0 -5.271439 -0.202164 -3.083635 42 1 0 -3.580638 2.398913 2.203810 43 1 0 3.127265 -1.417003 3.199548 44 1 0 -2.449419 4.595036 -1.165016 45 1 0 5.138245 -0.986940 2.262405 46 1 0 3.088879 -0.055353 -1.404321 47 1 0 7.263272 -0.261895 1.270905 48 1 0 5.233114 0.671574 -2.415725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437710 0.000000 3 F 8.813062 4.697064 0.000000 4 O 4.668530 4.288911 6.319634 0.000000 5 N 5.164474 3.845633 6.300753 2.920162 0.000000 6 N 2.575352 5.304379 8.748817 3.146140 4.803282 7 N 5.981652 4.975439 6.730100 2.760230 1.363160 8 N 7.267579 5.304805 6.570771 4.758101 2.196595 9 N 9.383501 12.871475 15.834636 9.572187 11.050926 10 C 3.918848 2.905840 5.694798 1.414794 2.497018 11 C 2.855009 3.011124 6.389219 2.412804 3.869397 12 C 3.757066 3.067446 6.419541 2.420078 1.457036 13 C 5.077236 2.381343 4.152168 2.430040 2.978631 14 C 3.921041 3.948708 6.375771 2.859508 5.065673 15 C 1.768473 4.107830 7.871375 3.048430 4.332432 16 C 5.267158 1.362488 3.601649 3.750743 3.634667 17 C 6.335811 3.629438 3.624644 2.757062 3.651483 18 C 2.553175 6.256872 10.023780 4.433140 5.677154 19 C 6.574265 2.343556 2.353830 4.884596 4.672232 20 C 7.477448 4.124200 2.363668 4.149237 4.682102 21 C 6.089458 4.125161 6.207472 4.186333 1.347678 22 C 1.724800 6.023334 10.212978 5.187701 5.933674 23 C 7.553940 3.602633 1.347819 5.010095 5.091146 24 C 3.998764 7.640709 11.178550 5.221417 6.608819 25 C 7.146026 5.670573 6.841235 3.994587 2.103193 26 C 4.722981 8.740572 12.489543 6.595603 7.750983 27 C 5.000662 8.065908 11.114308 4.931261 6.658287 28 C 6.100521 10.018983 13.592801 7.515947 8.755970 29 C 6.319804 9.434113 12.335388 6.100874 7.801483 30 C 6.794275 10.337827 13.529595 7.309381 8.784847 31 C 8.221509 11.731817 14.789146 8.534195 10.015141 32 H 2.780214 2.214898 6.101864 3.320815 4.143246 33 H 3.310748 3.947432 7.476062 2.627342 2.073493 34 H 3.553761 2.418014 6.343424 3.369430 2.066197 35 H 4.395709 4.838888 6.925395 2.579437 5.230025 36 H 4.790864 3.736183 5.431182 3.147755 5.219025 37 H 3.802533 4.422110 7.055702 3.887549 5.975660 38 H 5.277638 4.669508 6.423762 0.977959 2.415750 39 H 6.558866 4.506359 4.508220 2.333820 3.770560 40 H 6.960019 2.577811 2.617380 5.856788 5.409437 41 H 8.440929 5.207921 2.603546 4.768947 5.441188 42 H 6.035071 3.761488 6.173317 4.865470 2.136496 43 H 2.457526 6.847955 11.179026 6.234514 6.769544 44 H 8.062160 6.673470 7.385711 4.590258 3.145137 45 H 4.450584 8.717398 12.730412 7.095462 8.015456 46 H 4.934205 7.443525 10.190800 3.999431 5.992035 47 H 6.797080 10.878735 14.586952 8.555790 9.667875 48 H 7.143573 9.908596 12.449765 6.248667 8.089272 6 7 8 9 10 6 N 0.000000 7 N 5.035905 0.000000 8 N 6.946482 2.259793 0.000000 9 N 7.637076 10.565879 12.573352 0.000000 10 C 3.249740 3.010104 4.524142 10.417018 0.000000 11 C 2.506169 4.478222 5.986462 10.084606 1.574276 12 C 3.607415 2.445358 3.623698 10.467710 1.556036 13 C 4.694471 3.532395 4.492807 11.863171 1.542702 14 C 3.055986 5.426276 7.074746 10.160803 2.573952 15 C 1.299001 4.882515 6.528737 8.898332 2.581848 16 C 5.521577 4.506023 4.919147 12.956586 2.585518 17 C 5.546749 3.757995 4.711223 12.265127 2.560636 18 C 1.385438 5.947934 7.764183 6.882117 4.478339 19 C 6.856974 5.447992 5.497980 14.254875 3.879721 20 C 6.878514 4.829821 5.303942 13.618909 3.858288 21 C 6.071346 2.210272 1.327505 12.239538 3.624600 22 C 2.321076 6.475763 8.010355 7.790496 4.866209 23 C 7.420715 5.555163 5.651646 14.533370 4.346980 24 C 2.465166 6.628849 8.572263 5.407809 5.582846 25 C 6.351553 1.326899 1.359334 11.567305 4.160837 26 C 3.757203 7.817241 9.656048 4.843088 6.878957 27 C 2.846919 6.401371 8.511036 4.843503 5.635441 28 C 4.895405 8.657421 10.555512 3.518850 7.976802 29 C 4.234394 7.398473 9.515180 3.518608 6.928448 30 C 5.093399 8.476294 10.497029 2.595838 8.005270 31 C 6.491111 9.598634 11.616754 1.164396 9.323315 32 H 3.335123 5.006915 6.166038 10.971088 2.149452 33 H 2.970817 2.732478 4.169288 9.503563 2.165980 34 H 4.131218 3.320086 3.937289 11.193817 2.201080 35 H 2.834101 5.324190 7.206415 9.384369 2.856472 36 H 4.092083 5.578944 7.043794 11.128288 2.785821 37 H 3.290593 6.422837 8.036312 10.213833 3.520815 38 H 3.807648 1.897961 4.004583 9.738007 1.947676 39 H 5.342863 3.503853 4.827345 11.574451 2.722227 40 H 7.574741 6.313968 6.125030 15.087199 4.740909 41 H 7.632229 5.367435 5.824825 14.034613 4.728641 42 H 6.456979 3.239997 2.155879 12.898826 4.028993 43 H 3.364195 7.341326 8.767912 7.756673 5.889036 44 H 7.033738 2.107172 2.155982 11.664386 4.998604 45 H 4.117562 8.249052 9.941041 5.643919 7.175135 46 H 2.468925 5.652253 7.837799 5.660540 4.849326 47 H 5.860428 9.611381 11.437169 3.502001 8.957451 48 H 4.863325 7.518606 9.683358 3.501449 7.248256 11 12 13 14 15 11 C 0.000000 12 C 2.563909 0.000000 13 C 2.540369 2.548719 0.000000 14 C 1.540107 3.934052 3.075693 0.000000 15 C 1.512708 2.945376 3.902007 2.500186 0.000000 16 C 3.128208 3.163936 1.397988 3.743701 4.489941 17 C 3.625509 3.628626 1.401008 3.708255 4.972888 18 C 3.695513 4.504442 5.952382 4.307722 2.233129 19 C 4.421027 4.459228 2.457905 4.771730 5.833592 20 C 4.791093 4.804995 2.447663 4.739840 6.221127 21 C 4.954529 2.547849 3.683509 6.173035 5.490741 22 C 3.935915 4.661500 6.251163 4.770822 2.453800 23 C 5.088027 5.115704 2.804358 5.170993 6.558423 24 C 4.962841 5.617850 7.084319 5.369095 3.598671 25 C 5.679752 3.497770 4.347207 6.621444 6.155126 26 C 6.195876 6.768793 8.387974 6.639528 4.748529 27 C 5.246760 5.851162 7.089641 5.432369 4.139282 28 C 7.390344 7.892131 9.490276 7.722763 5.998544 29 C 6.611583 7.117876 8.359747 6.708400 5.527168 30 C 7.576267 8.051670 9.485030 7.759548 6.331419 31 C 8.953472 9.372436 10.784368 9.070595 7.744633 32 H 1.093250 2.820842 2.649469 2.154040 2.110753 33 H 2.784989 1.091682 3.482786 4.163936 2.578739 34 H 2.805796 1.088736 2.823902 4.273882 3.208161 35 H 2.175088 4.226721 3.547136 1.090485 2.761323 36 H 2.180907 4.262123 2.696496 1.092643 3.455196 37 H 2.170994 4.728242 4.016864 1.093179 2.726319 38 H 3.245149 2.425906 2.751687 3.824460 3.779787 39 H 3.844380 3.835634 2.134036 3.790332 5.021369 40 H 5.111698 5.157730 3.433170 5.512028 6.457734 41 H 5.689961 5.699498 3.432971 5.480222 7.090218 42 H 5.156012 2.887956 3.960443 6.453249 5.704533 43 H 4.970427 5.547257 7.258077 5.807031 3.513729 44 H 6.524176 4.481585 5.158563 7.337619 6.977464 45 H 6.380766 6.955284 8.661020 6.935382 4.877960 46 H 4.596701 5.240221 6.239588 4.685222 3.732999 47 H 8.328552 8.798896 10.476320 8.692343 6.894298 48 H 7.074157 7.537242 8.601422 7.044585 6.156782 16 17 18 19 20 16 C 0.000000 17 C 2.375806 0.000000 18 C 6.668829 6.880447 0.000000 19 C 1.387467 2.790962 8.030309 0.000000 20 C 2.762071 1.394511 8.212784 2.430510 0.000000 21 C 3.960569 4.265238 6.873521 4.723350 4.982978 22 C 6.702078 7.368661 1.374477 8.055728 8.632565 23 C 2.371559 2.392105 8.693881 1.389993 1.389108 24 C 7.942771 7.853491 1.474484 9.295825 9.220544 25 C 5.135468 4.376701 7.217363 5.841432 5.167220 26 C 9.166135 9.217998 2.516352 10.532537 10.582012 27 C 8.135394 7.625701 2.492239 9.439492 8.996197 28 C 10.362077 10.209584 3.788817 11.720850 11.586855 29 C 9.458736 8.791856 3.773529 10.745146 10.152322 30 C 10.500965 10.026015 4.286306 11.825168 11.399289 31 C 11.847983 11.242217 5.717734 13.157457 12.605941 32 H 2.703285 3.911958 4.323294 3.951073 4.874031 33 H 4.175438 4.498069 3.662063 5.507759 5.761016 34 H 2.928428 4.088819 4.891795 4.190194 5.085041 35 H 4.491574 3.911422 4.128215 5.513215 5.038148 36 H 3.254877 3.097475 5.374493 4.045435 3.910590 37 H 4.446002 4.714833 4.320707 5.413196 5.638577 38 H 4.066132 2.889904 4.974261 5.122024 4.223362 39 H 3.355982 1.083101 6.689481 3.874022 2.150433 40 H 2.155457 3.873966 8.669178 1.083065 3.416569 41 H 3.845958 2.168357 8.990435 3.405555 1.083982 42 H 3.860335 4.726267 7.190508 4.539247 5.306873 43 H 7.630601 8.410249 2.218516 8.973043 9.661996 44 H 6.033411 4.953872 7.892319 6.650614 5.661972 45 H 9.295289 9.614353 2.747382 10.663845 10.952711 46 H 7.367592 6.663983 2.681491 8.627913 8.023153 47 H 11.296405 11.240731 4.662807 12.663639 12.616890 48 H 9.791486 8.866011 4.641046 11.023472 10.193747 21 22 23 24 25 21 C 0.000000 22 C 6.977778 0.000000 23 C 5.163556 8.908601 0.000000 24 C 7.837044 2.544074 9.843945 0.000000 25 C 2.102520 7.684586 5.827864 7.864914 0.000000 26 C 8.910125 3.033499 11.153956 1.407021 9.002999 27 C 7.947008 3.786560 9.795433 1.407304 7.615890 28 C 9.926225 4.419161 12.257093 2.431426 9.797537 29 C 9.068465 4.969690 11.029635 2.432265 8.535016 30 C 10.004421 5.231519 12.208040 2.811973 9.590366 31 C 11.218236 6.638982 13.478476 4.243414 10.648336 32 H 5.009685 4.229131 4.863593 5.706626 6.094640 33 H 3.211700 3.871590 6.157446 4.691076 3.876634 34 H 2.662887 4.743731 5.099202 6.145306 4.158352 35 H 6.444461 4.886658 5.716923 4.940038 6.556056 36 H 6.197889 5.796024 4.300568 6.433130 6.654157 37 H 7.058555 4.631935 5.922493 5.395493 7.636318 38 H 3.640718 5.728424 5.151505 5.654405 3.100389 39 H 4.560161 7.364462 3.377867 7.491963 4.191143 40 H 5.296911 8.544259 2.165342 10.000541 6.640789 41 H 5.714822 9.511981 2.146741 9.901253 5.578099 42 H 1.080814 7.093094 5.203024 8.273373 3.161485 43 H 7.732124 1.080005 9.886407 2.950044 8.499621 44 H 3.147406 8.475749 6.457047 8.389831 1.081310 45 H 9.099632 2.735347 11.403169 2.167276 9.420327 46 H 7.316216 4.053158 8.887139 2.150567 6.885687 47 H 10.794535 5.077445 13.249565 3.413787 10.723082 48 H 9.360414 5.911326 11.175437 3.415107 8.598343 26 27 28 29 30 26 C 0.000000 27 C 2.420242 0.000000 28 C 1.387387 2.794948 0.000000 29 C 2.795277 1.388221 2.432258 0.000000 30 C 2.418650 2.418117 1.406942 1.405518 0.000000 31 C 3.726877 3.727526 2.459131 2.459346 1.431442 32 H 6.829581 6.164051 8.100547 7.545858 8.421145 33 H 5.785907 4.989244 6.888373 6.232010 7.087483 34 H 7.192958 6.576741 8.404977 7.882532 8.717094 35 H 6.270275 4.751322 7.219477 5.941499 7.084872 36 H 7.721422 6.420481 8.789193 7.666052 8.771918 37 H 6.543303 5.617088 7.653087 6.874257 7.804310 38 H 6.991753 5.287790 7.841471 6.361910 7.573301 39 H 8.883757 7.085640 9.766725 8.157473 9.449628 40 H 11.179083 10.253687 12.417241 11.587741 12.611975 41 H 11.286753 9.547097 12.218412 10.624573 11.923381 42 H 9.283377 8.541598 10.380839 9.721043 10.586881 43 H 2.922268 4.327976 4.259927 5.328840 5.307405 44 H 9.522093 7.986655 10.198355 8.775586 9.861212 45 H 1.084493 3.409675 2.132430 3.879668 3.394583 46 H 3.398471 1.083007 3.877898 2.147759 3.402546 47 H 2.148362 3.879408 1.084467 3.414831 2.162459 48 H 3.879960 2.149753 3.414989 1.084690 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.824432 0.000000 33 H 8.406900 3.218553 0.000000 34 H 10.075720 2.631831 1.778016 0.000000 35 H 8.331603 3.062919 4.300902 4.793582 0.000000 36 H 10.056927 2.502128 4.728173 4.545807 1.775739 37 H 9.120410 2.476886 4.859392 4.918455 1.773969 38 H 8.738521 4.052337 2.647557 3.468944 3.535579 39 H 10.595900 4.393384 4.521926 4.532164 3.681927 40 H 13.971754 4.452961 6.192101 4.689038 6.353605 41 H 13.066499 5.867992 6.608254 6.072716 5.631002 42 H 11.847657 4.981728 3.601465 2.566456 6.883422 43 H 6.644046 5.163217 4.718937 5.536445 5.938793 44 H 10.816457 7.026046 4.770583 5.210583 7.149382 45 H 4.589566 6.859877 5.983738 7.222179 6.725123 46 H 4.604208 5.600108 4.500743 6.058430 3.907763 47 H 2.681470 8.976760 7.774963 9.248312 8.234148 48 H 2.681770 8.075023 6.721104 8.392681 6.164776 36 37 38 39 40 36 H 0.000000 37 H 1.771339 0.000000 38 H 4.028958 4.858213 0.000000 39 H 3.331556 4.855800 2.362560 0.000000 40 H 4.809727 6.011873 6.108872 4.956991 0.000000 41 H 4.621494 6.384302 4.758958 2.502006 4.304279 42 H 6.452538 7.242436 4.474196 5.216028 4.906646 43 H 6.827227 5.585682 6.728029 8.424240 9.395784 44 H 7.348837 8.381491 3.630440 4.597058 7.487061 45 H 8.022021 6.741053 7.521417 9.390916 11.221422 46 H 5.601080 5.018903 4.372594 6.069672 9.494554 47 H 9.770106 8.560157 8.872965 10.823548 13.322403 48 H 7.919220 7.296799 6.439943 8.125454 11.924571 41 42 43 44 45 41 H 0.000000 42 H 6.130373 0.000000 43 H 10.558999 7.781303 0.000000 44 H 5.887106 4.177511 9.289426 0.000000 45 H 11.728493 9.353415 2.259919 10.023888 0.000000 46 H 8.528574 7.970225 4.801164 7.235754 4.302631 47 H 13.269686 11.204490 4.707493 11.129234 2.454486 48 H 10.561967 10.099803 6.350436 8.716601 4.964329 46 47 48 46 H 0.000000 47 H 4.962363 0.000000 48 H 2.479738 4.310933 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651908 0.0625394 0.0589553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.1855338415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.89D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-81564.chk" B after Tr= 0.012131 -0.014684 -0.011686 Rot= 0.999999 0.000865 0.000218 -0.000912 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3418 3241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3174 600. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44265437 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000109471 0.000060801 -0.000380343 2 9 -0.000969435 0.001561890 0.000105927 3 9 -0.000836777 -0.000167850 -0.000211682 4 8 0.000513280 -0.002675480 -0.000081579 5 7 -0.000747521 0.000574085 0.000320903 6 7 0.000863704 0.000526808 -0.000517878 7 7 -0.000384579 0.000374110 -0.000512255 8 7 -0.000805444 0.001573544 0.000054426 9 7 0.000179638 0.000014713 -0.000026700 10 6 -0.000090037 -0.001257626 -0.000361357 11 6 0.000057371 0.000407846 0.000412321 12 6 0.000774219 -0.000738798 -0.000723736 13 6 -0.000054358 0.000063766 -0.000269291 14 6 0.000166916 0.000454596 0.000133438 15 6 -0.000446226 -0.000136547 0.000435388 16 6 0.000161646 -0.000097338 0.000843257 17 6 0.000245097 0.000561436 0.000788341 18 6 -0.000156307 -0.000214746 -0.000466955 19 6 -0.000443750 -0.000037764 -0.000240718 20 6 -0.000571834 0.000038618 -0.000146645 21 6 0.000740254 -0.000316256 -0.001259634 22 6 -0.000267802 -0.000022347 0.000277385 23 6 0.001332979 0.000280167 0.000391670 24 6 -0.000382222 0.000045265 -0.000249893 25 6 -0.000593925 -0.000928900 0.001790774 26 6 -0.000047207 -0.000014511 0.000047697 27 6 -0.000111147 -0.000318140 0.000757563 28 6 0.000193373 0.000111071 -0.000231373 29 6 0.000239206 0.000139944 -0.000256087 30 6 0.000056586 -0.000092137 0.000283275 31 6 -0.000181820 0.000038724 -0.000088156 32 1 0.001058812 0.000024272 -0.000773808 33 1 0.000012166 -0.000019121 0.000443855 34 1 -0.000640289 -0.000378767 0.000399150 35 1 0.000073154 -0.000066916 -0.000350821 36 1 0.000098056 -0.000028886 -0.000044265 37 1 0.000088504 -0.000013714 -0.000045837 38 1 0.001252509 0.001263302 0.000239934 39 1 -0.000362895 -0.000573244 -0.000428821 40 1 0.000061369 -0.000040830 -0.000015795 41 1 0.000114624 0.000007919 0.000044294 42 1 -0.000002710 0.000113913 -0.000109204 43 1 -0.000153979 0.000022491 0.000029570 44 1 -0.000049190 -0.000137659 0.000126558 45 1 0.000043746 0.000033546 -0.000089454 46 1 -0.000064894 0.000031921 -0.000117579 47 1 -0.000054841 -0.000002770 -0.000032945 48 1 -0.000017488 -0.000044401 0.000107083 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675480 RMS 0.000538514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003107100 RMS 0.000680040 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.17D-04 DEPred=-3.90D-04 R=-8.14D-01 Trust test=-8.14D-01 RLast= 3.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00703 Eigenvalues --- 0.00947 0.01105 0.01142 0.01327 0.01567 Eigenvalues --- 0.01575 0.01646 0.01655 0.01668 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02418 Eigenvalues --- 0.02440 0.02470 0.02507 0.03568 0.04608 Eigenvalues --- 0.04807 0.04981 0.05409 0.05507 0.05601 Eigenvalues --- 0.05732 0.06356 0.06890 0.09287 0.12686 Eigenvalues --- 0.14697 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 0.16959 Eigenvalues --- 0.17013 0.18299 0.18586 0.21341 0.22050 Eigenvalues --- 0.22352 0.22702 0.23276 0.23566 0.23688 Eigenvalues --- 0.23915 0.24027 0.24543 0.24647 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26644 0.27222 0.28187 Eigenvalues --- 0.28404 0.28549 0.31168 0.31998 0.34294 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34934 Eigenvalues --- 0.35237 0.35361 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37500 0.40392 0.41086 0.41845 Eigenvalues --- 0.42195 0.42530 0.42985 0.44525 0.44737 Eigenvalues --- 0.46042 0.46106 0.46453 0.46685 0.46716 Eigenvalues --- 0.47091 0.47556 0.47618 0.48106 0.50214 Eigenvalues --- 0.51701 0.51873 0.53622 0.54721 0.56606 Eigenvalues --- 0.59890 0.64652 1.25109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.23165306D-03. DidBck=T Rises=T En-DIIS coefs: 0.42610 0.57390 Iteration 1 RMS(Cart)= 0.07509189 RMS(Int)= 0.00184485 Iteration 2 RMS(Cart)= 0.00322177 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34193 -0.00043 0.00181 -0.00393 -0.00213 3.33980 R2 3.25940 -0.00034 0.00190 -0.00399 -0.00209 3.25731 R3 2.57473 -0.00056 0.00164 -0.00349 -0.00185 2.57288 R4 2.54701 0.00088 -0.00248 0.00525 0.00277 2.54978 R5 2.67357 0.00024 -0.00332 0.00651 0.00319 2.67676 R6 1.84807 0.00097 -0.00005 0.00071 0.00066 1.84874 R7 2.57600 -0.00033 -0.00158 0.00284 0.00125 2.57725 R8 2.75340 0.00181 -0.00081 0.00315 0.00234 2.75574 R9 2.54674 0.00008 0.00227 -0.00427 -0.00200 2.54474 R10 2.45476 0.00074 -0.00210 0.00438 0.00228 2.45704 R11 2.61810 -0.00032 -0.00184 0.00330 0.00146 2.61956 R12 2.50748 0.00043 0.00087 -0.00142 -0.00055 2.50692 R13 2.50862 -0.00002 -0.00338 0.00642 0.00304 2.51166 R14 2.56877 -0.00081 -0.00158 0.00249 0.00091 2.56968 R15 2.20039 0.00017 -0.00072 0.00141 0.00070 2.20109 R16 2.97495 -0.00054 -0.00143 0.00202 0.00059 2.97554 R17 2.94048 0.00033 -0.00080 0.00192 0.00112 2.94160 R18 2.91528 0.00081 -0.00019 0.00132 0.00112 2.91641 R19 2.91038 0.00003 -0.00054 0.00106 0.00052 2.91090 R20 2.85860 -0.00036 -0.00131 0.00211 0.00080 2.85941 R21 2.06594 -0.00118 0.00101 -0.00306 -0.00205 2.06389 R22 2.06298 0.00008 0.00039 -0.00066 -0.00027 2.06271 R23 2.05741 0.00074 0.00085 -0.00092 -0.00007 2.05735 R24 2.64182 0.00083 -0.00045 0.00149 0.00104 2.64286 R25 2.64752 0.00006 -0.00067 0.00133 0.00067 2.64819 R26 2.06072 0.00027 -0.00016 0.00057 0.00041 2.06113 R27 2.06480 -0.00007 0.00017 -0.00040 -0.00022 2.06457 R28 2.06581 0.00003 0.00029 -0.00053 -0.00023 2.06557 R29 2.62193 0.00020 -0.00000 0.00015 0.00015 2.62208 R30 2.63524 0.00017 -0.00020 0.00049 0.00029 2.63553 R31 2.04676 -0.00015 0.00019 -0.00051 -0.00032 2.04644 R32 2.59739 0.00032 0.00027 -0.00031 -0.00004 2.59734 R33 2.78637 -0.00020 -0.00022 0.00023 0.00001 2.78638 R34 2.62671 -0.00039 0.00008 -0.00046 -0.00037 2.62633 R35 2.04670 -0.00003 -0.00013 0.00023 0.00009 2.04679 R36 2.62503 -0.00038 -0.00001 -0.00027 -0.00028 2.62475 R37 2.04843 -0.00008 -0.00014 0.00020 0.00005 2.04848 R38 2.04244 -0.00013 0.00022 -0.00054 -0.00032 2.04212 R39 2.04091 -0.00008 -0.00022 0.00036 0.00013 2.04105 R40 2.65888 0.00013 -0.00126 0.00250 0.00124 2.66012 R41 2.65942 -0.00049 -0.00163 0.00273 0.00111 2.66052 R42 2.04338 -0.00019 -0.00037 0.00054 0.00016 2.04354 R43 2.62178 0.00022 0.00039 -0.00059 -0.00020 2.62159 R44 2.04940 -0.00009 0.00065 -0.00133 -0.00068 2.04872 R45 2.62336 0.00028 0.00063 -0.00100 -0.00037 2.62299 R46 2.04659 0.00012 0.00066 -0.00114 -0.00049 2.04610 R47 2.65873 -0.00022 -0.00130 0.00231 0.00101 2.65975 R48 2.04935 -0.00006 0.00018 -0.00040 -0.00022 2.04912 R49 2.65604 -0.00004 -0.00085 0.00159 0.00074 2.65678 R50 2.04977 -0.00012 0.00006 -0.00022 -0.00016 2.04961 R51 2.70503 0.00006 0.00150 -0.00281 -0.00131 2.70372 A1 1.55747 -0.00001 -0.00187 0.00350 0.00163 1.55910 A2 1.87747 0.00111 0.00165 -0.00084 0.00081 1.87828 A3 2.09802 0.00245 0.00054 0.00224 0.00278 2.10079 A4 1.90663 -0.00071 -0.00097 0.00088 -0.00008 1.90655 A5 2.27826 -0.00175 0.00035 -0.00301 -0.00265 2.27561 A6 1.96428 -0.00040 0.00086 -0.00209 -0.00124 1.96304 A7 1.79507 -0.00045 -0.00278 0.00468 0.00190 1.79697 A8 1.79731 -0.00148 -0.00374 0.00490 0.00116 1.79848 A9 1.87673 -0.00293 -0.00371 0.00025 -0.00345 1.87328 A10 1.90251 0.00218 0.00091 0.00259 0.00350 1.90601 A11 1.92732 0.00091 0.00262 -0.00149 0.00113 1.92844 A12 1.91951 0.00028 -0.00004 -0.00058 -0.00062 1.91890 A13 1.90542 0.00268 0.00092 0.00356 0.00448 1.90990 A14 1.93158 -0.00311 -0.00078 -0.00421 -0.00498 1.92660 A15 1.94554 -0.00019 -0.00251 0.00382 0.00133 1.94687 A16 1.98098 -0.00023 -0.00318 0.00464 0.00148 1.98246 A17 1.84939 0.00046 0.00205 -0.00107 0.00097 1.85036 A18 1.91920 0.00003 -0.00149 0.00162 0.00015 1.91935 A19 1.89502 0.00002 0.00434 -0.00735 -0.00301 1.89201 A20 1.86901 -0.00007 0.00145 -0.00271 -0.00127 1.86774 A21 1.95293 0.00238 0.00110 0.00173 0.00283 1.95576 A22 1.88548 0.00016 0.00357 -0.00184 0.00171 1.88719 A23 1.87849 -0.00161 -0.00205 -0.00253 -0.00458 1.87391 A24 1.89382 -0.00024 -0.00180 0.00637 0.00457 1.89839 A25 1.94489 -0.00099 -0.00191 -0.00096 -0.00286 1.94203 A26 1.90700 0.00029 0.00129 -0.00301 -0.00171 1.90529 A27 2.14714 0.00026 0.00104 -0.00162 -0.00061 2.14652 A28 2.10855 0.00021 -0.00094 0.00207 0.00110 2.10965 A29 2.02745 -0.00046 -0.00008 -0.00034 -0.00043 2.02701 A30 1.92655 0.00031 -0.00377 0.00779 0.00402 1.93058 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91815 -0.00001 0.00102 -0.00196 -0.00094 1.91721 A33 1.89992 -0.00019 0.00076 -0.00185 -0.00109 1.89883 A34 1.89645 -0.00015 0.00084 -0.00192 -0.00107 1.89538 A35 1.88959 -0.00003 0.00098 -0.00193 -0.00094 1.88864 A36 1.97751 0.00023 0.00086 -0.00128 -0.00042 1.97709 A37 2.10742 -0.00035 0.00059 -0.00162 -0.00103 2.10639 A38 2.19760 0.00012 -0.00128 0.00257 0.00129 2.19889 A39 2.08090 0.00056 0.00002 0.00068 0.00069 2.08159 A40 2.04036 -0.00055 -0.00006 -0.00062 -0.00070 2.03967 A41 2.16190 -0.00000 0.00005 -0.00002 0.00002 2.16192 A42 2.13321 0.00024 -0.00026 0.00085 0.00060 2.13381 A43 2.05703 0.00043 -0.00230 0.00531 0.00301 2.06004 A44 2.09294 -0.00068 0.00254 -0.00616 -0.00363 2.08931 A45 1.99823 0.00011 -0.00053 0.00113 0.00060 1.99883 A46 2.07771 -0.00022 -0.00296 0.00535 0.00239 2.08010 A47 2.20724 0.00011 0.00348 -0.00648 -0.00299 2.20425 A48 2.04671 0.00006 0.00067 -0.00121 -0.00054 2.04617 A49 2.11184 -0.00007 0.00041 -0.00089 -0.00048 2.11136 A50 2.12463 0.00001 -0.00108 0.00210 0.00102 2.12565 A51 2.06800 0.00001 0.00113 -0.00222 -0.00109 2.06690 A52 2.12153 -0.00010 0.00064 -0.00139 -0.00074 2.12079 A53 2.09366 0.00009 -0.00177 0.00361 0.00183 2.09550 A54 1.92663 0.00135 0.00304 -0.00386 -0.00081 1.92582 A55 2.14413 -0.00058 -0.00057 0.00031 -0.00026 2.14388 A56 2.21240 -0.00077 -0.00247 0.00353 0.00105 2.21345 A57 1.92726 0.00008 0.00069 -0.00127 -0.00058 1.92668 A58 2.10537 -0.00017 0.00029 -0.00084 -0.00055 2.10482 A59 2.25054 0.00009 -0.00098 0.00210 0.00113 2.25166 A60 2.06941 -0.00007 0.00045 -0.00091 -0.00046 2.06896 A61 2.08469 -0.00008 0.00105 -0.00206 -0.00101 2.08368 A62 2.12908 0.00015 -0.00150 0.00298 0.00147 2.13055 A63 2.12347 0.00031 0.00281 -0.00492 -0.00211 2.12136 A64 2.08928 -0.00016 -0.00255 0.00464 0.00209 2.09137 A65 2.07043 -0.00015 -0.00026 0.00028 0.00002 2.07046 A66 1.99909 0.00129 0.00444 -0.00662 -0.00218 1.99691 A67 2.12505 -0.00062 -0.00160 0.00218 0.00058 2.12563 A68 2.15903 -0.00066 -0.00284 0.00444 0.00160 2.16063 A69 2.11080 0.00007 0.00029 -0.00044 -0.00015 2.11065 A70 2.10021 0.00001 -0.00092 0.00179 0.00087 2.10108 A71 2.07216 -0.00008 0.00063 -0.00135 -0.00071 2.07144 A72 2.11061 0.00013 -0.00100 0.00208 0.00108 2.11169 A73 2.07459 0.00000 -0.00233 0.00448 0.00215 2.07674 A74 2.09799 -0.00014 0.00333 -0.00656 -0.00323 2.09476 A75 2.09249 0.00001 0.00123 -0.00232 -0.00109 2.09141 A76 2.09822 -0.00001 0.00152 -0.00291 -0.00139 2.09684 A77 2.09246 0.00000 -0.00275 0.00523 0.00247 2.09494 A78 2.09247 0.00002 0.00240 -0.00454 -0.00214 2.09032 A79 2.09898 -0.00002 0.00027 -0.00056 -0.00028 2.09870 A80 2.09174 0.00001 -0.00267 0.00510 0.00243 2.09416 A81 2.08957 -0.00009 -0.00265 0.00493 0.00228 2.09184 A82 2.09579 0.00012 0.00079 -0.00134 -0.00055 2.09524 A83 2.09783 -0.00003 0.00186 -0.00358 -0.00172 2.09611 A84 3.14281 -0.00013 -0.00146 0.00014 -0.00132 3.14149 A85 3.14038 0.00005 0.00046 0.00006 0.00052 3.14090 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11094 0.00001 0.00515 -0.00886 -0.00371 3.10723 D3 -0.00211 -0.00007 -0.00128 0.00109 -0.00019 -0.00229 D4 3.13350 -0.00003 -0.00023 -0.00012 -0.00036 3.13315 D5 -2.80015 0.00153 0.01691 -0.01215 0.00477 -2.79539 D6 -0.71981 0.00139 0.01525 -0.01126 0.00399 -0.71582 D7 1.40570 -0.00047 0.01655 -0.01575 0.00080 1.40650 D8 3.11441 0.00009 0.00031 0.00112 0.00145 3.11586 D9 -0.00448 0.00016 0.00320 -0.00350 -0.00029 -0.00477 D10 -1.00379 -0.00060 -0.00029 -0.00273 -0.00302 -1.00681 D11 1.07978 0.00064 0.00047 0.00499 0.00545 1.08523 D12 3.13702 0.00022 0.00279 -0.00090 0.00188 3.13891 D13 2.10960 -0.00065 -0.00390 0.00309 -0.00081 2.10879 D14 -2.09001 0.00059 -0.00314 0.01081 0.00766 -2.08235 D15 -0.03277 0.00017 -0.00082 0.00492 0.00410 -0.02867 D16 -0.00039 -0.00020 -0.00322 0.00295 -0.00026 -0.00065 D17 -3.13609 -0.00003 -0.00347 0.00576 0.00230 -3.13380 D18 -3.11617 -0.00020 0.00006 -0.00240 -0.00233 -3.11849 D19 0.03131 -0.00002 -0.00019 0.00041 0.00023 0.03154 D20 -0.00832 0.00004 0.00129 -0.00180 -0.00051 -0.00883 D21 -3.11090 0.00006 -0.00422 0.00816 0.00394 -3.10697 D22 0.00678 -0.00010 -0.00236 0.00274 0.00037 0.00715 D23 -3.13233 -0.00005 -0.00073 0.00080 0.00008 -3.13225 D24 0.00806 -0.00007 -0.00224 0.00298 0.00074 0.00881 D25 -3.13973 -0.00003 -0.00171 0.00276 0.00106 -3.13867 D26 0.00496 0.00015 0.00170 -0.00103 0.00067 0.00563 D27 3.14037 -0.00004 0.00197 -0.00399 -0.00202 3.13836 D28 -0.00834 -0.00005 0.00041 -0.00130 -0.00090 -0.00924 D29 3.13958 -0.00009 -0.00014 -0.00107 -0.00121 3.13837 D30 -0.94276 0.00028 0.02839 -0.03578 -0.00739 -0.95015 D31 1.23585 -0.00001 0.02196 -0.02690 -0.00495 1.23091 D32 -3.00122 0.00008 0.02330 -0.02836 -0.00507 -3.00629 D33 -3.01220 -0.00077 0.02948 -0.03872 -0.00923 -3.02142 D34 -0.83358 -0.00106 0.02305 -0.02984 -0.00679 -0.84037 D35 1.21253 -0.00098 0.02439 -0.03130 -0.00691 1.20563 D36 1.14855 0.00118 0.02989 -0.03543 -0.00553 1.14301 D37 -2.95602 0.00089 0.02346 -0.02655 -0.00309 -2.95912 D38 -0.90991 0.00098 0.02479 -0.02801 -0.00321 -0.91312 D39 1.09896 0.00237 0.03714 0.01077 0.04792 1.14688 D40 -0.97970 0.00088 0.03322 0.00787 0.04108 -0.93861 D41 -3.08007 0.00128 0.03396 0.00805 0.04201 -3.03806 D42 -3.13072 0.00027 0.03317 0.01227 0.04544 -3.08528 D43 1.07381 -0.00123 0.02924 0.00937 0.03861 1.11242 D44 -1.02656 -0.00083 0.02998 0.00956 0.03953 -0.98703 D45 -1.02396 0.00179 0.03379 0.01362 0.04741 -0.97655 D46 -3.10262 0.00029 0.02986 0.01072 0.04057 -3.06204 D47 1.08020 0.00069 0.03060 0.01090 0.04150 1.12170 D48 3.10118 0.00077 0.05829 0.04871 0.10700 -3.07501 D49 -0.02899 0.00016 0.05715 0.03652 0.09367 0.06468 D50 1.04136 0.00218 0.06070 0.04712 0.10782 1.14918 D51 -2.08881 0.00157 0.05957 0.03494 0.09450 -1.99431 D52 -1.07376 0.00207 0.06065 0.04819 0.10885 -0.96491 D53 2.07926 0.00145 0.05951 0.03601 0.09553 2.17478 D54 1.13563 -0.00032 -0.00737 0.00776 0.00038 1.13602 D55 -0.96938 -0.00033 -0.00602 0.00517 -0.00085 -0.97023 D56 -3.05605 -0.00032 -0.00805 0.00904 0.00099 -3.05506 D57 -1.07713 0.00009 -0.00025 -0.00242 -0.00267 -1.07980 D58 3.10104 0.00009 0.00110 -0.00500 -0.00390 3.09714 D59 1.01438 0.00009 -0.00094 -0.00113 -0.00207 1.01231 D60 -3.11676 0.00015 -0.00368 0.00418 0.00050 -3.11626 D61 1.06141 0.00015 -0.00233 0.00160 -0.00073 1.06068 D62 -1.02525 0.00015 -0.00436 0.00547 0.00111 -1.02415 D63 1.96697 0.00023 -0.00072 0.00148 0.00077 1.96773 D64 -1.21632 0.00023 0.00518 -0.00914 -0.00396 -1.22028 D65 -2.12349 -0.00016 -0.00759 0.01138 0.00378 -2.11971 D66 0.97641 -0.00017 -0.00169 0.00075 -0.00095 0.97546 D67 -0.06767 -0.00016 -0.00238 0.00193 -0.00045 -0.06812 D68 3.03223 -0.00016 0.00352 -0.00870 -0.00518 3.02705 D69 -0.00354 0.00072 0.00443 -0.00080 0.00364 0.00011 D70 -3.13778 -0.00025 0.00024 -0.00684 -0.00659 3.13882 D71 3.12713 0.00131 0.00552 0.01087 0.01639 -3.13967 D72 -0.00711 0.00034 0.00133 0.00483 0.00616 -0.00095 D73 3.13784 0.00019 -0.00058 0.00634 0.00577 -3.13958 D74 -0.00051 0.00059 0.00236 0.00728 0.00966 0.00914 D75 0.00692 -0.00039 -0.00165 -0.00503 -0.00668 0.00024 D76 -3.13144 0.00001 0.00129 -0.00410 -0.00279 -3.13423 D77 -3.13182 -0.00102 -0.00442 -0.00731 -0.01172 3.13964 D78 0.00866 -0.00082 -0.00360 -0.00549 -0.00908 -0.00042 D79 0.00258 -0.00007 -0.00032 -0.00139 -0.00171 0.00087 D80 -3.14013 0.00014 0.00050 0.00043 0.00093 -3.13920 D81 -0.00236 0.00018 0.00098 0.00188 0.00287 0.00051 D82 3.13988 0.00021 0.00088 0.00218 0.00305 -3.14025 D83 3.13593 -0.00023 -0.00204 0.00095 -0.00108 3.13486 D84 -0.00501 -0.00020 -0.00215 0.00125 -0.00089 -0.00590 D85 -0.00199 0.00011 0.00231 -0.00237 -0.00006 -0.00205 D86 -3.13697 0.00007 0.00115 -0.00101 0.00014 -3.13683 D87 3.13690 0.00005 0.00051 -0.00024 0.00027 3.13717 D88 0.00193 0.00001 -0.00065 0.00111 0.00047 0.00239 D89 -3.04692 -0.00004 0.00061 -0.00206 -0.00145 -3.04837 D90 0.09593 -0.00006 0.00060 -0.00234 -0.00174 0.09420 D91 0.09748 0.00002 0.00247 -0.00426 -0.00179 0.09569 D92 -3.04285 0.00000 0.00246 -0.00454 -0.00208 -3.04493 D93 -3.14119 0.00001 -0.00038 0.00091 0.00053 -3.14066 D94 0.00252 -0.00017 -0.00044 -0.00212 -0.00256 -0.00004 D95 0.00153 -0.00020 -0.00121 -0.00092 -0.00213 -0.00061 D96 -3.13795 -0.00037 -0.00127 -0.00395 -0.00523 3.14001 D97 3.14112 -0.00006 0.00006 -0.00118 -0.00112 3.14000 D98 -0.00261 0.00011 0.00012 0.00187 0.00200 -0.00061 D99 -0.00111 -0.00009 0.00016 -0.00147 -0.00131 -0.00242 D100 3.13835 0.00008 0.00023 0.00158 0.00181 3.14016 D101 -3.13606 -0.00002 0.00025 -0.00072 -0.00047 -3.13652 D102 0.01216 -0.00001 0.00105 -0.00208 -0.00104 0.01113 D103 0.00429 0.00000 0.00026 -0.00044 -0.00018 0.00410 D104 -3.13068 0.00001 0.00106 -0.00181 -0.00075 -3.13143 D105 3.13708 0.00001 -0.00045 0.00106 0.00061 3.13770 D106 -0.00232 0.00001 -0.00063 0.00134 0.00071 -0.00161 D107 -0.00329 -0.00000 -0.00046 0.00080 0.00034 -0.00295 D108 3.14049 -0.00001 -0.00064 0.00108 0.00044 3.14093 D109 -0.00239 0.00000 0.00012 -0.00022 -0.00010 -0.00249 D110 -3.14078 0.00001 0.00039 -0.00063 -0.00024 -3.14102 D111 3.13268 -0.00001 -0.00067 0.00114 0.00047 3.13314 D112 -0.00571 -0.00000 -0.00040 0.00072 0.00032 -0.00539 D113 0.00041 0.00000 0.00029 -0.00049 -0.00021 0.00020 D114 -3.13966 -0.00001 -0.00007 0.00005 -0.00002 -3.13968 D115 3.13979 0.00001 0.00046 -0.00076 -0.00030 3.13949 D116 -0.00028 -0.00000 0.00010 -0.00022 -0.00012 -0.00040 D117 -0.00056 -0.00000 -0.00030 0.00053 0.00023 -0.00033 D118 -3.14140 0.00001 0.00016 -0.00014 0.00002 -3.14138 D119 3.13783 -0.00001 -0.00056 0.00093 0.00037 3.13820 D120 -0.00301 0.00001 -0.00010 0.00026 0.00016 -0.00285 D121 0.00155 -0.00000 0.00010 -0.00018 -0.00008 0.00147 D122 -3.14080 -0.00001 -0.00036 0.00049 0.00013 -3.14067 D123 -3.14157 0.00001 0.00046 -0.00072 -0.00027 3.14135 D124 -0.00073 -0.00000 -0.00001 -0.00005 -0.00006 -0.00078 Item Value Threshold Converged? Maximum Force 0.003107 0.000002 NO RMS Force 0.000680 0.000001 NO Maximum Displacement 0.472387 0.000006 NO RMS Displacement 0.075806 0.000004 NO Predicted change in Energy=-6.618870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.785688 -1.763466 2.583700 2 9 0 -3.607775 -1.078917 1.751726 3 9 0 -7.034166 -1.140967 -1.459795 4 8 0 -0.876604 0.287437 -1.261694 5 7 0 -2.147585 2.069611 0.724061 6 7 0 1.557971 -1.015633 0.243897 7 7 0 -1.803950 2.791547 -0.380810 8 7 0 -3.497552 3.802190 0.719447 9 7 0 8.678285 0.986599 -1.671582 10 6 0 -1.573392 -0.208736 -0.132661 11 6 0 -0.889268 -1.564967 0.282000 12 6 0 -1.461879 0.819642 1.030565 13 6 0 -3.054318 -0.466595 -0.482132 14 6 0 -0.826732 -2.551458 -0.899398 15 6 0 0.488618 -1.389366 0.882136 16 6 0 -3.997600 -0.885421 0.461646 17 6 0 -3.526850 -0.285579 -1.788944 18 6 0 2.679263 -0.989311 1.058506 19 6 0 -5.333472 -1.119493 0.168482 20 6 0 -4.859178 -0.507833 -2.136213 21 6 0 -3.157808 2.689919 1.362853 22 6 0 2.447966 -1.366139 2.359901 23 6 0 -5.740346 -0.922044 -1.145671 24 6 0 3.973460 -0.573883 0.487021 25 6 0 -2.646601 3.815388 -0.341121 26 6 0 5.163133 -0.634419 1.237066 27 6 0 4.034793 -0.102597 -0.838226 28 6 0 6.373038 -0.234641 0.688555 29 6 0 5.239339 0.299039 -1.398911 30 6 0 6.419217 0.236330 -0.636982 31 6 0 7.664531 0.649589 -1.207467 32 1 0 -1.523522 -1.997239 1.058971 33 1 0 -0.407334 1.043785 1.201312 34 1 0 -1.896890 0.426852 1.948034 35 1 0 -0.179633 -2.165569 -1.688055 36 1 0 -1.823220 -2.721893 -1.313614 37 1 0 -0.428844 -3.511488 -0.560579 38 1 0 -1.067817 1.244398 -1.330633 39 1 0 -2.820620 0.031719 -2.546112 40 1 0 -6.024856 -1.441205 0.937652 41 1 0 -5.211461 -0.365192 -3.151412 42 1 0 -3.597310 2.308485 2.273423 43 1 0 3.143374 -1.426241 3.184132 44 1 0 -2.638220 4.589690 -1.095976 45 1 0 5.150194 -1.001565 2.257058 46 1 0 3.123318 -0.054187 -1.420649 47 1 0 7.281811 -0.287184 1.277778 48 1 0 5.272403 0.661822 -2.420509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.523638 0.000000 3 F 8.825388 4.696581 0.000000 4 O 4.664384 4.290329 6.324172 0.000000 5 N 5.172507 3.619596 6.241451 2.955463 0.000000 6 N 2.574948 5.381680 8.760314 3.145147 4.845662 7 N 6.020190 4.773047 6.632045 2.811849 1.363824 8 N 7.266231 4.990286 6.456899 4.811214 2.196420 9 N 9.378880 12.920242 15.857254 9.589199 11.140534 10 C 3.919319 2.906345 5.696524 1.416481 2.500907 11 C 2.853542 3.128357 6.401047 2.411338 3.871555 12 C 3.759818 2.954568 6.410637 2.424921 1.458274 13 C 5.082011 2.381465 4.153287 2.432842 2.951170 14 C 3.918265 4.114734 6.390287 2.862355 5.072924 15 C 1.767348 4.199167 7.882806 3.044916 4.351906 16 C 5.306027 1.361511 3.602495 3.753147 3.496231 17 C 6.316814 3.629364 3.625093 2.762271 3.710052 18 C 2.551698 6.325775 10.035714 4.433690 5.724275 19 C 6.609999 2.342294 2.354593 4.887589 4.541908 20 C 7.464496 4.124102 2.364101 4.154291 4.709259 21 C 6.072419 3.815471 6.137522 4.226589 1.346620 22 C 1.723695 6.092977 10.225048 5.186813 5.966527 23 C 7.563420 3.601025 1.349285 5.013212 5.035259 24 C 3.996632 7.702575 11.192833 5.227140 6.671690 25 C 7.173479 5.409075 6.713242 4.052997 2.105081 26 C 4.717012 8.797231 12.502150 6.600913 7.811630 27 C 5.002474 8.128339 11.134919 4.945025 6.736545 28 C 6.094864 10.072723 13.608451 7.525513 8.826769 29 C 6.320612 9.491928 12.357842 6.117493 7.887242 30 C 6.790333 10.391167 13.548708 7.322696 8.865859 31 C 8.216707 11.781741 14.809505 8.548981 10.100737 32 H 2.777030 2.380617 6.119198 3.320201 4.128062 33 H 3.348875 3.879644 7.467900 2.618908 2.075707 34 H 3.521050 2.287576 6.361050 3.370872 2.063884 35 H 4.397888 4.976451 6.934445 2.585496 5.256224 36 H 4.786861 3.909004 5.447445 3.155130 5.216881 37 H 3.796993 4.622743 7.075185 3.888944 5.979385 38 H 5.273019 4.620619 6.426817 0.978310 2.463462 39 H 6.522508 4.508274 4.506578 2.343997 3.911523 40 H 7.014045 2.576092 2.618511 5.859166 5.234948 41 H 8.415015 5.207877 2.604928 4.773672 5.507712 42 H 5.990637 3.427356 6.135765 4.897339 2.135248 43 H 2.456202 6.910169 11.190611 6.233963 6.801999 44 H 8.100972 6.417363 7.231676 4.651895 3.147071 45 H 4.442534 8.772876 12.739429 7.096861 8.064725 46 H 4.941757 7.511434 10.215532 4.017629 6.073938 47 H 6.788554 10.928612 14.600358 8.563810 9.735225 48 H 7.145261 9.964702 12.474962 6.268437 8.180857 6 7 8 9 10 6 N 0.000000 7 N 5.117362 0.000000 8 N 6.999706 2.258374 0.000000 9 N 7.640476 10.714532 12.723819 0.000000 10 C 3.255506 3.019343 4.529460 10.435229 0.000000 11 C 2.508426 4.500574 5.983383 10.092822 1.574589 12 C 3.620300 2.448959 3.624411 10.495351 1.556628 13 C 4.701252 3.491299 4.456768 11.881941 1.543295 14 C 3.058217 5.456335 7.079745 10.171503 2.575604 15 C 1.300208 4.932640 6.547387 8.901535 2.583716 16 C 5.561362 4.363705 4.721251 12.989734 2.586095 17 C 5.524565 3.797358 4.796118 12.271818 2.562259 18 C 1.386210 6.038685 7.824735 6.880833 4.484781 19 C 6.892638 5.296742 5.281774 14.288134 3.880510 20 C 6.863132 4.827190 5.346506 13.627623 3.860060 21 C 6.100963 2.209891 1.329114 12.337025 3.626174 22 C 2.322158 6.548026 8.046856 7.784928 4.870706 23 C 7.430013 5.465435 5.552224 14.553915 4.347241 24 C 2.467558 6.742234 8.661412 5.406482 5.593292 25 C 6.431131 1.326608 1.359815 11.748414 4.169989 26 C 3.758844 7.930638 9.744685 4.841924 6.887535 27 C 2.852941 6.532704 8.626119 4.841782 5.653391 28 C 4.898218 8.784332 10.664216 3.517931 7.988793 29 C 4.240242 7.540362 9.648460 3.517590 6.947988 30 C 5.096574 8.614827 10.625326 2.595514 8.020862 31 C 6.493804 9.742868 11.757720 1.164765 9.339762 32 H 3.335190 5.008401 6.135589 10.974337 2.149702 33 H 3.003377 2.740130 4.170184 9.529180 2.169789 34 H 4.113504 3.320231 3.932487 11.191482 2.199527 35 H 2.841489 5.377759 7.240083 9.402082 2.861994 36 H 4.095072 5.591825 7.035651 11.142830 2.788014 37 H 3.289971 6.453796 8.034010 10.217971 3.521544 38 H 3.805476 1.959011 4.080286 9.755471 1.949959 39 H 5.296523 3.652232 5.033743 11.571578 2.727295 40 H 7.626380 6.121321 5.824781 15.128935 4.741316 41 H 7.601079 5.408546 5.940380 14.033612 4.729998 42 H 6.461088 3.239512 2.157764 12.961508 4.027640 43 H 3.365574 7.414484 8.804151 7.748226 5.893329 44 H 7.129020 2.107318 2.157399 11.890200 5.008665 45 H 4.117898 8.349022 10.011185 5.642202 7.179551 46 H 2.478992 5.784240 7.955348 5.657196 4.872564 47 H 5.861902 9.735531 11.542503 3.503054 8.967169 48 H 4.869284 7.666217 9.830226 3.502342 7.270285 11 12 13 14 15 11 C 0.000000 12 C 2.564096 0.000000 13 C 2.545144 2.545293 0.000000 14 C 1.540382 3.936049 3.079433 0.000000 15 C 1.513133 2.950625 3.907062 2.500893 0.000000 16 C 3.186814 3.108182 1.398540 3.831778 4.533975 17 C 3.589217 3.665413 1.401361 3.635401 4.947423 18 C 3.697129 4.519087 5.959929 4.308793 2.233848 19 C 4.467916 4.415050 2.458479 4.847844 5.871871 20 C 4.767124 4.830353 2.448511 4.686868 6.203745 21 C 4.941515 2.546474 3.657630 6.166339 5.492548 22 C 3.936285 4.672436 6.257911 4.769870 2.454256 23 C 5.097505 5.106345 2.804009 5.182591 6.567374 24 C 4.966931 5.637398 7.095099 5.373528 3.600729 25 C 5.694271 3.501369 4.303661 6.645324 6.198018 26 C 6.197551 6.785847 8.397041 6.642138 4.748369 27 C 5.257358 5.878461 7.107375 5.443812 4.146176 28 C 7.394332 7.912926 9.502596 7.728254 5.999771 29 C 6.622674 7.147006 8.379225 6.721016 5.533827 30 C 7.583083 8.076672 9.500839 7.768166 6.334241 31 C 8.960483 9.398353 10.801189 9.079821 7.747096 32 H 1.092163 2.817699 2.657293 2.151251 2.109381 33 H 2.807665 1.091539 3.481631 4.185051 2.612438 34 H 2.785375 1.088701 2.836123 4.257164 3.182050 35 H 2.178399 4.236335 3.550292 1.090700 2.766755 36 H 2.180992 4.262418 2.700617 1.092525 3.455654 37 H 2.170455 4.728381 4.021273 1.093055 2.725173 38 H 3.244225 2.431246 2.755655 3.827873 3.775653 39 H 3.778590 3.906356 2.136105 3.655142 4.972266 40 H 5.178750 5.093214 3.433620 5.623869 6.513917 41 H 5.648817 5.740395 3.433454 5.392326 7.057574 42 H 5.128633 2.884687 3.948289 6.431325 5.683713 43 H 4.970294 5.557895 7.264558 5.805435 3.514011 44 H 6.545032 4.485445 5.110378 7.369948 7.031299 45 H 6.379136 6.967107 8.666220 6.934625 4.875560 46 H 4.613276 5.272196 6.262114 4.702229 3.745285 47 H 8.330117 8.816932 10.486421 8.695718 6.893389 48 H 7.087196 7.568710 8.623509 7.059632 6.164369 16 17 18 19 20 16 C 0.000000 17 C 2.376251 0.000000 18 C 6.704293 6.864332 0.000000 19 C 1.387547 2.791203 8.063065 0.000000 20 C 2.762926 1.394665 8.201594 2.431194 0.000000 21 C 3.781598 4.350127 6.906574 4.546609 5.036242 22 C 6.736452 7.353839 1.374455 8.087887 8.622417 23 C 2.371070 2.391329 8.703606 1.389796 1.388957 24 C 7.977186 7.843327 1.474490 9.328351 9.214185 25 C 4.956535 4.437225 7.308141 5.641988 5.177653 26 C 9.196919 9.208378 2.515441 10.562002 10.575526 27 C 8.174461 7.623371 2.494256 9.476915 8.997316 28 C 10.393514 10.205310 3.788187 11.751417 11.585189 29 C 9.496613 8.794314 3.775279 10.782081 10.157494 30 C 10.534486 10.026148 4.285338 11.858023 11.401914 31 C 11.880551 11.245428 5.716075 13.189805 12.611323 32 H 2.777409 3.879913 4.321958 4.009879 4.853260 33 H 4.142337 4.521086 3.698778 5.478443 5.776288 34 H 2.888667 4.138760 4.872162 4.167503 5.131263 35 H 4.564741 3.840364 4.135272 5.577011 4.984683 36 H 3.354415 3.010634 5.375979 4.133540 3.846527 37 H 4.547218 4.638211 4.317771 5.505319 5.579643 38 H 4.041290 2.932187 4.973736 5.102072 4.253668 39 H 3.357533 1.082931 6.654659 3.874110 2.148220 40 H 2.155282 3.874252 8.716680 1.083113 3.417402 41 H 3.846854 2.168081 8.965292 3.406693 1.084011 42 H 3.693752 4.820472 7.193529 4.381332 5.382271 43 H 7.661458 8.397886 2.219143 9.002508 9.653517 44 H 5.852430 5.003810 8.002666 6.438790 5.656809 45 H 9.323043 9.600721 2.746302 10.690337 10.942217 46 H 7.412250 6.664376 2.686605 8.670496 8.027332 47 H 11.324711 11.235298 4.660956 12.691282 12.613787 48 H 9.830247 8.872615 4.642646 11.061670 10.202835 21 22 23 24 25 21 C 0.000000 22 C 6.990738 0.000000 23 C 5.099850 8.918224 0.000000 24 C 7.891417 2.542141 9.856213 0.000000 25 C 2.105122 7.752313 5.715053 7.986033 0.000000 26 C 8.961312 3.027921 11.164499 1.407677 9.125974 27 C 8.023491 3.787159 9.814243 1.407889 7.761363 28 C 9.992235 4.413601 12.270737 2.431805 9.940667 29 C 9.157277 4.969230 11.050279 2.433348 8.698948 30 C 10.086568 5.226858 12.225202 2.810970 9.751218 31 C 11.308957 6.633387 13.496836 4.241718 10.820919 32 H 4.973197 4.226514 4.878330 5.707002 6.083437 33 H 3.209510 3.911880 6.149295 4.724238 3.882679 34 H 2.655903 4.718287 5.114948 6.131643 4.157460 35 H 6.461681 4.891760 5.723815 4.951021 6.608480 36 H 6.183228 5.794464 4.314109 6.438768 6.660311 37 H 7.043031 4.626852 5.937980 5.395116 7.658311 38 H 3.703033 5.726751 5.153660 5.659018 3.175166 39 H 4.739170 7.333551 3.375751 7.464997 4.382742 40 H 5.046478 8.591690 2.165804 10.045976 6.378059 41 H 5.824928 9.489114 2.147743 9.881524 5.652742 42 H 1.080644 7.075006 5.169055 8.295531 3.163928 43 H 7.743690 1.080075 9.895550 2.947875 8.568892 44 H 3.150387 8.560623 6.324941 8.537135 1.081397 45 H 9.135073 2.728649 11.410029 2.168097 9.525943 46 H 7.398009 4.058309 8.910293 2.152215 7.030715 47 H 10.856152 5.069635 13.260948 3.413602 10.863945 48 H 9.460205 5.911209 11.198862 3.415838 8.773794 26 27 28 29 30 26 C 0.000000 27 C 2.421327 0.000000 28 C 1.387284 2.795690 0.000000 29 C 2.797415 1.388024 2.434667 0.000000 30 C 2.418265 2.416785 1.407478 1.405909 0.000000 31 C 3.725776 3.725201 2.458600 2.457863 1.430749 32 H 6.826445 6.171214 8.099358 7.553169 8.423312 33 H 5.817883 5.020598 6.918868 6.261049 7.115695 34 H 7.174657 6.574833 8.391399 7.883156 8.710697 35 H 6.280598 4.768590 7.232859 5.960131 7.100612 36 H 7.724807 6.434518 8.796235 7.681995 8.783318 37 H 6.540586 5.623316 7.652690 6.881222 7.806915 38 H 6.996268 5.300329 7.850541 6.377977 7.586371 39 H 8.859825 7.066230 9.749737 8.145580 9.437226 40 H 11.221036 10.302531 12.458957 11.634864 12.654981 41 H 11.267805 9.534831 12.205040 10.617518 11.914565 42 H 9.299467 8.587472 10.410914 9.778051 10.634618 43 H 2.915043 4.327358 4.251887 5.326720 5.300585 44 H 9.674477 8.161684 10.376005 8.975377 10.059800 45 H 1.084134 3.410725 2.131601 3.881447 3.393857 46 H 3.400142 1.082750 3.878400 2.145411 3.400219 47 H 2.147330 3.880035 1.084349 3.417603 2.164356 48 H 3.882015 2.149334 3.417795 1.084604 2.162682 31 32 33 34 35 31 C 0.000000 32 H 9.826634 0.000000 33 H 8.432829 3.242525 0.000000 34 H 10.071126 2.608842 1.776789 0.000000 35 H 8.347874 3.062763 4.324378 4.784429 0.000000 36 H 10.069537 2.498819 4.744462 4.534134 1.775128 37 H 9.123363 2.472693 4.884183 4.894775 1.773360 38 H 8.753449 4.052911 2.624353 3.479282 3.541821 39 H 10.588301 4.335407 4.570713 4.605080 3.541066 40 H 14.013289 4.537169 6.148271 4.642263 6.448695 41 H 13.061388 5.830249 6.634083 6.133357 5.540944 42 H 11.903680 4.930999 3.595112 2.556922 6.884110 43 H 6.635968 5.159677 4.758166 5.510550 5.943669 44 H 11.031024 7.019543 4.777847 5.210066 7.213094 45 H 4.588151 6.853120 6.015329 7.197032 6.732450 46 H 4.600366 5.614007 4.532739 6.064809 3.929240 47 H 2.683367 8.972516 7.803864 9.230799 8.246069 48 H 2.682144 8.084676 6.747066 8.398700 6.185090 36 37 38 39 40 36 H 0.000000 37 H 1.770538 0.000000 38 H 4.037622 4.860013 0.000000 39 H 3.177457 4.713517 2.453630 0.000000 40 H 4.935798 6.151919 6.076990 4.957140 0.000000 41 H 4.517933 6.283711 4.803728 2.498008 4.305794 42 H 6.427980 7.207137 4.529882 5.386541 4.662342 43 H 6.824624 5.579593 6.726779 8.398249 9.439457 44 H 7.360084 8.414100 3.702999 4.786571 7.209483 45 H 8.021080 6.735314 7.521937 9.363333 11.261254 46 H 5.621063 5.030955 4.388626 6.050161 9.548533 47 H 9.774698 8.557447 8.880644 10.806616 13.360944 48 H 7.938679 7.306168 6.459537 8.118488 11.971969 41 42 43 44 45 41 H 0.000000 42 H 6.259622 0.000000 43 H 10.538891 7.759794 0.000000 44 H 5.949558 4.180502 9.377504 0.000000 45 H 11.705572 9.352835 2.251031 10.156986 0.000000 46 H 8.518263 8.024663 4.804888 7.407180 4.304797 47 H 13.255401 11.228717 4.696627 11.305999 2.452167 48 H 10.559374 10.169381 6.348605 8.930873 4.966027 46 47 48 46 H 0.000000 47 H 4.962747 0.000000 48 H 2.476078 4.314586 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689361 0.0618326 0.0587848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.1332267669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.004901 0.015625 0.003555 Rot= 0.999999 -0.000683 -0.000109 0.000767 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3044 2465. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1628 725. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44307124 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000449449 -0.000127321 0.000125796 2 9 0.000196250 -0.000577483 0.000032759 3 9 0.000103150 -0.000044767 0.000082819 4 8 0.000160913 -0.000481686 0.000523403 5 7 0.000650531 0.000768915 -0.001107398 6 7 0.000495374 0.000325105 0.000193893 7 7 0.001130288 -0.001716601 -0.001136484 8 7 -0.001245657 0.000773566 0.000883881 9 7 -0.000546389 -0.000186209 0.000244196 10 6 -0.000176256 0.000051063 0.000060094 11 6 -0.000136290 0.000898939 -0.000790785 12 6 0.000732711 -0.000048317 -0.000376061 13 6 -0.000140083 0.000555375 -0.000184611 14 6 0.000098347 0.000228849 0.000081761 15 6 0.000588851 0.000234103 0.000087047 16 6 0.000210352 0.000063700 -0.000067174 17 6 0.000318419 -0.000222042 0.000359438 18 6 -0.000410476 -0.000089512 -0.000876217 19 6 -0.000291388 -0.000015755 -0.000369171 20 6 -0.000220370 -0.000135484 0.000226333 21 6 0.000147691 0.001788944 -0.002028006 22 6 -0.000340318 0.000003416 0.000221832 23 6 -0.000089933 0.000076813 -0.000039212 24 6 -0.000084263 0.000118146 -0.000473059 25 6 -0.000471769 -0.002157029 0.003049291 26 6 -0.000348742 0.000176214 -0.000563970 27 6 -0.000396205 -0.000468603 0.001047899 28 6 -0.000350186 0.000187390 -0.000707323 29 6 0.000455815 -0.000151888 0.000732599 30 6 0.000084802 -0.000039634 0.000202554 31 6 0.001116712 0.000354892 -0.000458481 32 1 -0.000758262 -0.000137456 0.000551211 33 1 0.000299109 -0.000163636 -0.000106952 34 1 -0.000042311 0.000061154 -0.000033866 35 1 0.000090874 0.000187743 -0.000004176 36 1 0.000023162 0.000015235 0.000024441 37 1 0.000166956 -0.000077958 0.000001572 38 1 -0.000141512 -0.000123999 0.000331267 39 1 0.000198501 0.000044987 0.000057282 40 1 0.000031868 0.000030413 -0.000091440 41 1 0.000016700 -0.000008313 0.000151111 42 1 -0.000258941 0.000212106 -0.000065910 43 1 -0.000176512 0.000044571 -0.000074174 44 1 -0.000071400 -0.000124104 0.000273175 45 1 -0.000044163 -0.000072578 0.000082465 46 1 -0.000438251 -0.000105677 0.000038510 47 1 0.000136429 0.000096162 -0.000236103 48 1 0.000175317 -0.000021750 0.000123939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049291 RMS 0.000565965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002550490 RMS 0.000463494 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-04 DEPred=-6.62D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 2.5227D-01 8.4912D-01 Trust test= 6.30D-01 RLast= 2.83D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00280 0.00614 0.00787 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01585 0.01643 0.01655 0.01666 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02113 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02587 0.03618 0.04635 Eigenvalues --- 0.04807 0.05028 0.05420 0.05486 0.05604 Eigenvalues --- 0.05814 0.06410 0.06858 0.09304 0.12785 Eigenvalues --- 0.14296 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16091 0.16930 Eigenvalues --- 0.17071 0.18349 0.19098 0.21743 0.22177 Eigenvalues --- 0.22528 0.22858 0.23325 0.23622 0.23862 Eigenvalues --- 0.23988 0.24418 0.24629 0.24820 0.24985 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25400 0.26346 0.27178 0.27959 0.28373 Eigenvalues --- 0.28518 0.29868 0.31472 0.31802 0.34418 Eigenvalues --- 0.34477 0.34550 0.34637 0.34788 0.34957 Eigenvalues --- 0.35257 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35597 0.35616 0.35652 0.35862 0.35918 Eigenvalues --- 0.36039 0.37386 0.40536 0.41100 0.41780 Eigenvalues --- 0.42135 0.42461 0.43047 0.44674 0.44989 Eigenvalues --- 0.46044 0.46131 0.46498 0.46685 0.46860 Eigenvalues --- 0.47105 0.47551 0.47746 0.48584 0.50539 Eigenvalues --- 0.51308 0.51869 0.53957 0.54360 0.57978 Eigenvalues --- 0.60098 0.64389 1.25106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.30741999D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35907 0.19281 0.44812 Iteration 1 RMS(Cart)= 0.03107848 RMS(Int)= 0.00022995 Iteration 2 RMS(Cart)= 0.00041833 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33980 -0.00020 0.00278 -0.00318 -0.00041 3.33940 R2 3.25731 0.00004 0.00282 -0.00272 0.00011 3.25742 R3 2.57288 0.00017 0.00246 -0.00234 0.00012 2.57301 R4 2.54978 -0.00011 -0.00371 0.00366 -0.00005 2.54973 R5 2.67676 -0.00088 -0.00463 0.00361 -0.00102 2.67574 R6 1.84874 -0.00012 -0.00046 0.00048 0.00002 1.84876 R7 2.57725 -0.00179 -0.00204 0.00038 -0.00167 2.57559 R8 2.75574 -0.00029 -0.00213 0.00208 -0.00005 2.75568 R9 2.54474 0.00095 0.00305 -0.00213 0.00093 2.54567 R10 2.45704 -0.00042 -0.00310 0.00280 -0.00031 2.45673 R11 2.61956 -0.00118 -0.00237 0.00107 -0.00130 2.61825 R12 2.50692 0.00057 0.00103 -0.00049 0.00055 2.50747 R13 2.51166 -0.00190 -0.00459 0.00294 -0.00165 2.51001 R14 2.56968 -0.00064 -0.00182 0.00104 -0.00078 2.56890 R15 2.20109 -0.00063 -0.00101 0.00075 -0.00025 2.20083 R16 2.97554 -0.00175 -0.00150 -0.00197 -0.00347 2.97207 R17 2.94160 -0.00084 -0.00134 -0.00009 -0.00143 2.94017 R18 2.91641 -0.00032 -0.00087 0.00053 -0.00034 2.91606 R19 2.91090 -0.00030 -0.00075 0.00024 -0.00051 2.91039 R20 2.85941 -0.00056 -0.00154 0.00056 -0.00098 2.85843 R21 2.06389 0.00089 0.00211 -0.00107 0.00103 2.06492 R22 2.06271 0.00024 0.00048 -0.00011 0.00036 2.06307 R23 2.05735 -0.00004 0.00071 -0.00058 0.00012 2.05747 R24 2.64286 -0.00006 -0.00102 0.00109 0.00006 2.64292 R25 2.64819 -0.00061 -0.00095 0.00029 -0.00066 2.64753 R26 2.06113 0.00012 -0.00039 0.00061 0.00022 2.06134 R27 2.06457 -0.00003 0.00028 -0.00033 -0.00006 2.06452 R28 2.06557 0.00013 0.00038 -0.00018 0.00020 2.06577 R29 2.62208 0.00027 -0.00010 0.00041 0.00031 2.62240 R30 2.63553 0.00018 -0.00034 0.00054 0.00020 2.63573 R31 2.04644 0.00010 0.00036 -0.00024 0.00011 2.04656 R32 2.59734 0.00049 0.00024 0.00031 0.00054 2.59789 R33 2.78638 -0.00026 -0.00018 -0.00023 -0.00041 2.78597 R34 2.62633 -0.00032 0.00031 -0.00069 -0.00038 2.62595 R35 2.04679 -0.00009 -0.00016 0.00002 -0.00014 2.04665 R36 2.62475 -0.00022 0.00017 -0.00047 -0.00030 2.62445 R37 2.04848 -0.00015 -0.00015 -0.00008 -0.00022 2.04826 R38 2.04212 -0.00003 0.00038 -0.00044 -0.00006 2.04206 R39 2.04105 -0.00017 -0.00026 0.00001 -0.00025 2.04079 R40 2.66012 -0.00035 -0.00178 0.00139 -0.00040 2.65973 R41 2.66052 -0.00124 -0.00198 0.00051 -0.00147 2.65906 R42 2.04354 -0.00028 -0.00040 -0.00002 -0.00042 2.04313 R43 2.62159 0.00042 0.00043 0.00004 0.00047 2.62206 R44 2.04872 0.00010 0.00094 -0.00080 0.00014 2.04886 R45 2.62299 0.00061 0.00073 -0.00005 0.00068 2.62367 R46 2.04610 0.00034 0.00083 -0.00032 0.00051 2.04661 R47 2.65975 -0.00079 -0.00166 0.00074 -0.00092 2.65883 R48 2.04912 -0.00002 0.00028 -0.00032 -0.00003 2.04909 R49 2.65678 -0.00040 -0.00114 0.00068 -0.00046 2.65633 R50 2.04961 -0.00012 0.00015 -0.00033 -0.00019 2.04942 R51 2.70372 0.00063 0.00201 -0.00121 0.00080 2.70452 A1 1.55910 -0.00061 -0.00250 0.00142 -0.00109 1.55801 A2 1.87828 -0.00066 0.00077 -0.00222 -0.00145 1.87683 A3 2.10079 -0.00059 -0.00136 0.00092 -0.00044 2.10035 A4 1.90655 0.00036 -0.00070 0.00115 0.00044 1.90699 A5 2.27561 0.00022 0.00198 -0.00207 -0.00009 2.27551 A6 1.96304 -0.00017 0.00146 -0.00210 -0.00064 1.96240 A7 1.79697 -0.00200 -0.00339 -0.00067 -0.00406 1.79291 A8 1.79848 -0.00213 -0.00367 -0.00152 -0.00519 1.79329 A9 1.87328 0.00017 -0.00068 -0.00179 -0.00247 1.87080 A10 1.90601 -0.00054 -0.00153 -0.00015 -0.00169 1.90433 A11 1.92844 0.00011 0.00132 0.00050 0.00182 1.93026 A12 1.91890 -0.00020 0.00036 -0.00144 -0.00109 1.91781 A13 1.90990 -0.00028 -0.00215 0.00342 0.00128 1.91117 A14 1.92660 0.00072 0.00258 -0.00058 0.00200 1.92860 A15 1.94687 0.00033 -0.00281 0.00273 -0.00007 1.94680 A16 1.98246 -0.00054 -0.00343 0.00036 -0.00305 1.97940 A17 1.85036 -0.00007 0.00098 -0.00036 0.00061 1.85097 A18 1.91935 -0.00003 -0.00126 0.00025 -0.00098 1.91837 A19 1.89201 0.00011 0.00532 -0.00265 0.00267 1.89468 A20 1.86774 0.00021 0.00195 -0.00070 0.00125 1.86899 A21 1.95576 -0.00090 -0.00095 -0.00037 -0.00132 1.95445 A22 1.88719 0.00045 0.00169 0.00013 0.00183 1.88903 A23 1.87391 0.00022 0.00134 -0.00200 -0.00066 1.87324 A24 1.89839 -0.00014 -0.00433 0.00345 -0.00088 1.89751 A25 1.94203 0.00046 0.00034 0.00025 0.00059 1.94262 A26 1.90529 -0.00006 0.00211 -0.00158 0.00053 1.90582 A27 2.14652 0.00020 0.00120 -0.00073 0.00049 2.14701 A28 2.10965 -0.00027 -0.00144 0.00094 -0.00049 2.10916 A29 2.02701 0.00007 0.00021 -0.00022 0.00000 2.02701 A30 1.93058 -0.00027 -0.00552 0.00457 -0.00094 1.92964 A31 1.93227 0.00003 0.00026 -0.00002 0.00025 1.93252 A32 1.91721 0.00006 0.00140 -0.00114 0.00026 1.91747 A33 1.89883 0.00010 0.00129 -0.00119 0.00011 1.89895 A34 1.89538 0.00005 0.00135 -0.00148 -0.00013 1.89525 A35 1.88864 0.00003 0.00137 -0.00091 0.00047 1.88911 A36 1.97709 0.00066 0.00094 0.00037 0.00132 1.97840 A37 2.10639 -0.00017 0.00112 -0.00147 -0.00034 2.10605 A38 2.19889 -0.00049 -0.00183 0.00095 -0.00086 2.19803 A39 2.08159 0.00002 -0.00042 0.00060 0.00018 2.08177 A40 2.03967 0.00008 0.00040 -0.00043 -0.00002 2.03964 A41 2.16192 -0.00010 0.00002 -0.00017 -0.00015 2.16178 A42 2.13381 -0.00003 -0.00058 0.00056 -0.00002 2.13379 A43 2.06004 -0.00017 -0.00372 0.00336 -0.00037 2.05967 A44 2.08931 0.00020 0.00431 -0.00392 0.00039 2.08971 A45 1.99883 -0.00001 -0.00080 0.00076 -0.00004 1.99879 A46 2.08010 -0.00090 -0.00384 0.00198 -0.00186 2.07824 A47 2.20425 0.00091 0.00464 -0.00274 0.00189 2.20614 A48 2.04617 0.00005 0.00087 -0.00070 0.00017 2.04634 A49 2.11136 0.00001 0.00063 -0.00060 0.00003 2.11140 A50 2.12565 -0.00006 -0.00150 0.00129 -0.00020 2.12545 A51 2.06690 0.00013 0.00158 -0.00133 0.00025 2.06715 A52 2.12079 -0.00003 0.00098 -0.00103 -0.00005 2.12074 A53 2.09550 -0.00009 -0.00256 0.00236 -0.00020 2.09530 A54 1.92582 0.00121 0.00290 0.00004 0.00294 1.92876 A55 2.14388 -0.00027 -0.00028 -0.00012 -0.00040 2.14348 A56 2.21345 -0.00094 -0.00260 0.00004 -0.00256 2.21089 A57 1.92668 0.00014 0.00091 -0.00045 0.00047 1.92715 A58 2.10482 -0.00014 0.00058 -0.00107 -0.00050 2.10432 A59 2.25166 0.00001 -0.00149 0.00152 0.00004 2.25170 A60 2.06896 -0.00003 0.00065 -0.00070 -0.00005 2.06890 A61 2.08368 0.00015 0.00147 -0.00116 0.00031 2.08399 A62 2.13055 -0.00012 -0.00211 0.00186 -0.00026 2.13029 A63 2.12136 0.00096 0.00355 -0.00151 0.00204 2.12340 A64 2.09137 -0.00073 -0.00333 0.00183 -0.00150 2.08987 A65 2.07046 -0.00023 -0.00022 -0.00032 -0.00054 2.06992 A66 1.99691 0.00255 0.00486 0.00101 0.00588 2.00279 A67 2.12563 -0.00115 -0.00162 -0.00092 -0.00254 2.12309 A68 2.16063 -0.00140 -0.00324 -0.00008 -0.00332 2.15731 A69 2.11065 0.00016 0.00032 0.00003 0.00035 2.11100 A70 2.10108 -0.00013 -0.00128 0.00095 -0.00033 2.10075 A71 2.07144 -0.00003 0.00095 -0.00098 -0.00002 2.07142 A72 2.11169 -0.00003 -0.00148 0.00137 -0.00011 2.11158 A73 2.07674 -0.00029 -0.00320 0.00230 -0.00090 2.07584 A74 2.09476 0.00032 0.00467 -0.00367 0.00100 2.09576 A75 2.09141 0.00028 0.00166 -0.00104 0.00062 2.09203 A76 2.09684 0.00015 0.00208 -0.00145 0.00063 2.09746 A77 2.09494 -0.00043 -0.00373 0.00249 -0.00125 2.09369 A78 2.09032 0.00050 0.00325 -0.00213 0.00112 2.09144 A79 2.09870 -0.00007 0.00039 -0.00037 0.00003 2.09872 A80 2.09416 -0.00043 -0.00364 0.00249 -0.00115 2.09302 A81 2.09184 -0.00068 -0.00353 0.00209 -0.00144 2.09040 A82 2.09524 0.00028 0.00097 -0.00036 0.00061 2.09584 A83 2.09611 0.00040 0.00256 -0.00173 0.00083 2.09694 A84 3.14149 0.00001 -0.00030 -0.00015 -0.00044 3.14105 A85 3.14090 0.00002 0.00002 0.00066 0.00068 3.14158 D1 0.00652 0.00002 -0.00027 0.00059 0.00032 0.00684 D2 3.10723 0.00007 0.00640 -0.00308 0.00331 3.11053 D3 -0.00229 -0.00007 -0.00088 -0.00119 -0.00207 -0.00437 D4 3.13315 -0.00003 0.00005 -0.00090 -0.00085 3.13230 D5 -2.79539 0.00012 0.01015 -0.00375 0.00640 -2.78899 D6 -0.71582 -0.00032 0.00935 -0.00659 0.00276 -0.71305 D7 1.40650 0.00029 0.01241 -0.00709 0.00532 1.41181 D8 3.11586 0.00011 -0.00068 0.00269 0.00200 3.11786 D9 -0.00477 0.00023 0.00268 0.00307 0.00576 0.00099 D10 -1.00681 0.00040 0.00171 0.00787 0.00958 -0.99723 D11 1.08523 -0.00003 -0.00313 0.01202 0.00889 1.09412 D12 3.13891 0.00025 0.00097 0.00916 0.01012 -3.13416 D13 2.10879 0.00025 -0.00253 0.00746 0.00493 2.11373 D14 -2.08235 -0.00018 -0.00737 0.01160 0.00424 -2.07811 D15 -0.02867 0.00010 -0.00327 0.00874 0.00547 -0.02320 D16 -0.00065 -0.00020 -0.00235 -0.00306 -0.00542 -0.00607 D17 -3.13380 -0.00015 -0.00418 0.00061 -0.00357 -3.13736 D18 -3.11849 -0.00005 0.00154 -0.00269 -0.00116 -3.11965 D19 0.03154 0.00000 -0.00029 0.00099 0.00069 0.03224 D20 -0.00883 0.00004 0.00133 0.00021 0.00154 -0.00728 D21 -3.10697 -0.00003 -0.00582 0.00418 -0.00165 -3.10862 D22 0.00715 -0.00011 -0.00208 -0.00118 -0.00327 0.00389 D23 -3.13225 -0.00005 -0.00062 -0.00057 -0.00119 -3.13344 D24 0.00881 -0.00017 -0.00223 -0.00217 -0.00440 0.00441 D25 -3.13867 -0.00008 -0.00201 0.00014 -0.00187 -3.14054 D26 0.00563 0.00008 0.00090 0.00161 0.00251 0.00814 D27 3.13836 0.00003 0.00283 -0.00225 0.00058 3.13894 D28 -0.00924 0.00006 0.00089 0.00041 0.00131 -0.00793 D29 3.13837 -0.00003 0.00066 -0.00194 -0.00127 3.13710 D30 -0.95015 0.00005 0.02690 -0.00021 0.02671 -0.92344 D31 1.23091 -0.00014 0.02032 0.00262 0.02293 1.25384 D32 -3.00629 -0.00022 0.02144 0.00173 0.02317 -2.98311 D33 -3.02142 0.00071 0.02894 0.00182 0.03076 -2.99066 D34 -0.84037 0.00052 0.02235 0.00464 0.02699 -0.81338 D35 1.20563 0.00044 0.02347 0.00376 0.02723 1.23285 D36 1.14301 0.00013 0.02688 0.00127 0.02815 1.17117 D37 -2.95912 -0.00006 0.02030 0.00409 0.02438 -2.93473 D38 -0.91312 -0.00014 0.02142 0.00320 0.02462 -0.88850 D39 1.14688 0.00013 -0.00171 0.01997 0.01826 1.16514 D40 -0.93861 0.00022 -0.00039 0.01776 0.01737 -0.92124 D41 -3.03806 0.00010 -0.00041 0.01733 0.01692 -3.02114 D42 -3.08528 -0.00011 -0.00323 0.01687 0.01364 -3.07164 D43 1.11242 -0.00002 -0.00191 0.01466 0.01275 1.12517 D44 -0.98703 -0.00013 -0.00193 0.01423 0.01230 -0.97473 D45 -0.97655 -0.00012 -0.00400 0.01983 0.01582 -0.96074 D46 -3.06204 -0.00003 -0.00269 0.01762 0.01493 -3.04712 D47 1.12170 -0.00014 -0.00271 0.01718 0.01448 1.13617 D48 -3.07501 -0.00041 -0.02306 -0.01037 -0.03343 -3.10844 D49 0.06468 -0.00017 -0.01541 -0.01308 -0.02849 0.03620 D50 1.14918 -0.00051 -0.02171 -0.01056 -0.03227 1.11691 D51 -1.99431 -0.00027 -0.01406 -0.01327 -0.02733 -2.02164 D52 -0.96491 -0.00054 -0.02240 -0.01062 -0.03302 -0.99793 D53 2.17478 -0.00030 -0.01475 -0.01332 -0.02808 2.14671 D54 1.13602 -0.00024 -0.00600 -0.00245 -0.00845 1.12756 D55 -0.97023 -0.00020 -0.00416 -0.00398 -0.00814 -0.97836 D56 -3.05506 -0.00030 -0.00692 -0.00212 -0.00904 -3.06410 D57 -1.07980 0.00024 0.00151 -0.00516 -0.00364 -1.08345 D58 3.09714 0.00027 0.00336 -0.00669 -0.00333 3.09381 D59 1.01231 0.00017 0.00059 -0.00483 -0.00423 1.00808 D60 -3.11626 -0.00007 -0.00319 -0.00294 -0.00613 -3.12239 D61 1.06068 -0.00003 -0.00135 -0.00447 -0.00581 1.05487 D62 -1.02415 -0.00013 -0.00412 -0.00261 -0.00672 -1.03086 D63 1.96773 -0.00017 -0.00105 -0.00310 -0.00415 1.96358 D64 -1.22028 -0.00008 0.00658 -0.00729 -0.00071 -1.22099 D65 -2.11971 -0.00016 -0.00835 0.00100 -0.00735 -2.12706 D66 0.97546 -0.00007 -0.00071 -0.00319 -0.00390 0.97156 D67 -0.06812 0.00008 -0.00157 -0.00241 -0.00398 -0.07210 D68 3.02705 0.00017 0.00607 -0.00660 -0.00054 3.02652 D69 0.00011 -0.00024 0.00113 -0.00296 -0.00184 -0.00173 D70 3.13882 0.00009 0.00441 -0.00237 0.00204 3.14086 D71 -3.13967 -0.00047 -0.00620 -0.00037 -0.00656 3.13695 D72 -0.00095 -0.00014 -0.00291 0.00022 -0.00269 -0.00364 D73 -3.13958 -0.00005 -0.00415 0.00272 -0.00144 -3.14102 D74 0.00914 -0.00012 -0.00434 0.00269 -0.00166 0.00748 D75 0.00024 0.00017 0.00299 0.00019 0.00318 0.00342 D76 -3.13423 0.00010 0.00280 0.00016 0.00296 -3.13127 D77 3.13964 0.00034 0.00406 0.00021 0.00427 -3.13927 D78 -0.00042 0.00027 0.00301 0.00020 0.00321 0.00278 D79 0.00087 0.00002 0.00085 -0.00037 0.00048 0.00134 D80 -3.13920 -0.00006 -0.00020 -0.00038 -0.00058 -3.13978 D81 0.00051 -0.00008 -0.00107 -0.00042 -0.00149 -0.00099 D82 -3.14025 -0.00006 -0.00127 0.00042 -0.00085 -3.14111 D83 3.13486 -0.00001 -0.00091 -0.00036 -0.00127 3.13359 D84 -0.00590 0.00001 -0.00111 0.00048 -0.00063 -0.00653 D85 -0.00205 0.00012 0.00184 0.00159 0.00343 0.00138 D86 -3.13683 0.00007 0.00081 0.00127 0.00208 -3.13475 D87 3.13717 0.00005 0.00023 0.00093 0.00117 3.13834 D88 0.00239 0.00000 -0.00081 0.00062 -0.00019 0.00221 D89 -3.04837 -0.00005 0.00141 -0.00344 -0.00203 -3.05041 D90 0.09420 -0.00007 0.00158 -0.00417 -0.00258 0.09161 D91 0.09569 0.00002 0.00308 -0.00276 0.00032 0.09601 D92 -3.04493 0.00000 0.00325 -0.00348 -0.00023 -3.04516 D93 -3.14066 -0.00004 -0.00064 -0.00015 -0.00079 -3.14145 D94 -0.00004 0.00008 0.00130 0.00012 0.00141 0.00137 D95 -0.00061 0.00004 0.00042 -0.00014 0.00028 -0.00032 D96 3.14001 0.00016 0.00236 0.00013 0.00248 -3.14069 D97 3.14000 0.00007 0.00077 0.00053 0.00130 3.14129 D98 -0.00061 -0.00005 -0.00118 0.00026 -0.00092 -0.00154 D99 -0.00242 0.00005 0.00096 -0.00030 0.00067 -0.00175 D100 3.14016 -0.00007 -0.00099 -0.00057 -0.00155 3.13861 D101 -3.13652 -0.00001 0.00050 -0.00085 -0.00036 -3.13688 D102 0.01113 0.00001 0.00148 -0.00142 0.00006 0.01119 D103 0.00410 0.00001 0.00032 -0.00013 0.00019 0.00429 D104 -3.13143 0.00002 0.00131 -0.00070 0.00061 -3.13083 D105 3.13770 0.00001 -0.00075 0.00101 0.00026 3.13795 D106 -0.00161 -0.00000 -0.00095 0.00102 0.00007 -0.00154 D107 -0.00295 -0.00001 -0.00058 0.00030 -0.00028 -0.00323 D108 3.14093 -0.00002 -0.00078 0.00031 -0.00047 3.14046 D109 -0.00249 0.00000 0.00016 -0.00014 0.00001 -0.00248 D110 -3.14102 0.00001 0.00046 -0.00020 0.00025 -3.14077 D111 3.13314 -0.00002 -0.00082 0.00042 -0.00040 3.13274 D112 -0.00539 -0.00001 -0.00052 0.00036 -0.00016 -0.00555 D113 0.00020 0.00001 0.00036 -0.00019 0.00016 0.00037 D114 -3.13968 -0.00001 -0.00004 -0.00015 -0.00020 -3.13988 D115 3.13949 0.00001 0.00055 -0.00020 0.00035 3.13984 D116 -0.00040 -0.00000 0.00015 -0.00016 -0.00001 -0.00040 D117 -0.00033 -0.00000 -0.00038 0.00025 -0.00013 -0.00046 D118 -3.14138 0.00001 0.00011 0.00025 0.00036 -3.14101 D119 3.13820 -0.00001 -0.00067 0.00031 -0.00037 3.13783 D120 -0.00285 0.00000 -0.00018 0.00031 0.00013 -0.00272 D121 0.00147 0.00000 0.00013 -0.00009 0.00004 0.00151 D122 -3.14067 -0.00002 -0.00037 -0.00009 -0.00045 -3.14112 D123 3.14135 0.00002 0.00053 -0.00012 0.00040 -3.14143 D124 -0.00078 -0.00000 0.00003 -0.00012 -0.00009 -0.00088 Item Value Threshold Converged? Maximum Force 0.002550 0.000002 NO RMS Force 0.000463 0.000001 NO Maximum Displacement 0.124689 0.000006 NO RMS Displacement 0.031031 0.000004 NO Predicted change in Energy=-1.166090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765578 -1.765733 2.576352 2 9 0 -3.570703 -1.130854 1.746358 3 9 0 -7.053326 -1.118878 -1.404615 4 8 0 -0.881549 0.263658 -1.294485 5 7 0 -2.127038 2.065383 0.698937 6 7 0 1.554864 -1.019435 0.240897 7 7 0 -1.820129 2.772558 -0.425039 8 7 0 -3.481079 3.797112 0.719765 9 7 0 8.677482 0.993658 -1.643588 10 6 0 -1.569607 -0.216619 -0.153961 11 6 0 -0.890458 -1.572934 0.261636 12 6 0 -1.430902 0.819511 0.998398 13 6 0 -3.056998 -0.464472 -0.481738 14 6 0 -0.815069 -2.554016 -0.923159 15 6 0 0.482206 -1.395546 0.871821 16 6 0 -3.983758 -0.904306 0.468879 17 6 0 -3.551438 -0.257744 -1.776196 18 6 0 2.669292 -0.989803 1.063598 19 6 0 -5.324750 -1.131920 0.193780 20 6 0 -4.889923 -0.471858 -2.104823 21 6 0 -3.119667 2.691216 1.360547 22 6 0 2.428116 -1.362663 2.364647 23 6 0 -5.754352 -0.905931 -1.108273 24 6 0 3.965686 -0.572567 0.499010 25 6 0 -2.661864 3.796540 -0.365067 26 6 0 5.151972 -0.625639 1.254573 27 6 0 4.032121 -0.107173 -0.827249 28 6 0 6.363378 -0.223987 0.710128 29 6 0 5.238492 0.296311 -1.383558 30 6 0 6.415235 0.241460 -0.616635 31 6 0 7.662343 0.656248 -1.183139 32 1 0 -1.530891 -2.007665 1.032911 33 1 0 -0.372353 1.045420 1.140922 34 1 0 -1.843026 0.433398 1.929249 35 1 0 -0.166148 -2.159745 -1.706315 36 1 0 -1.808005 -2.729329 -1.343740 37 1 0 -0.411994 -3.512741 -0.586443 38 1 0 -1.061625 1.222659 -1.365208 39 1 0 -2.857536 0.073634 -2.538796 40 1 0 -6.002644 -1.471231 0.967280 41 1 0 -5.259422 -0.308477 -3.110608 42 1 0 -3.531328 2.318667 2.287620 43 1 0 3.116698 -1.418039 3.194745 44 1 0 -2.677999 4.562953 -1.127492 45 1 0 5.135412 -0.988857 2.275996 46 1 0 3.122780 -0.065053 -1.413980 47 1 0 7.269831 -0.270873 1.303358 48 1 0 5.275692 0.654519 -2.406523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460413 0.000000 3 F 8.797828 4.696535 0.000000 4 O 4.670635 4.292194 6.325691 0.000000 5 N 5.154548 3.660217 6.231594 2.961619 0.000000 6 N 2.575710 5.343244 8.764618 3.152750 4.825174 7 N 6.024144 4.797509 6.594634 2.816283 1.362943 8 N 7.240598 5.034558 6.437461 4.827014 2.198351 9 N 9.381916 12.885003 15.873822 9.593219 11.107370 10 C 3.912474 2.907133 5.696436 1.415939 2.499139 11 C 2.852637 3.095730 6.400273 2.407210 3.867520 12 C 3.741384 2.990337 6.414318 2.422410 1.458245 13 C 5.065301 2.381673 4.153382 2.433785 2.942616 14 C 3.920001 4.092094 6.419289 2.842813 5.068660 15 C 1.767134 4.154630 7.876735 3.050520 4.337750 16 C 5.266848 1.361577 3.602537 3.754635 3.509898 17 C 6.313108 3.629198 3.625306 2.762646 3.681320 18 C 2.552375 6.278820 10.031851 4.442993 5.698414 19 C 6.570423 2.342474 2.354360 4.889234 4.550087 20 C 7.454676 4.123859 2.364157 4.155081 4.683182 21 C 6.036365 3.867881 6.134869 4.236910 1.347110 22 C 1.723751 6.035051 10.206102 5.195002 5.939320 23 C 7.538249 3.601088 1.349258 5.014661 5.025149 24 C 3.997460 7.659289 11.195574 5.235608 6.642292 25 C 7.165067 5.437216 6.672851 4.063815 2.101202 26 C 4.720950 8.751123 12.501354 6.609986 7.780380 27 C 5.000562 8.091619 11.146481 4.949745 6.707048 28 C 6.098782 10.029065 13.611793 7.532944 8.793663 29 C 6.319800 9.457013 12.373035 6.120777 7.856045 30 C 6.792835 10.353064 13.559999 7.328235 8.833338 31 C 8.219801 11.745509 14.824002 8.553631 10.067763 32 H 2.777501 2.332088 6.101537 3.316221 4.129970 33 H 3.355283 3.915631 7.469896 2.607995 2.077161 34 H 3.472713 2.337776 6.377416 3.368339 2.063421 35 H 4.400521 4.956870 6.971919 2.560134 5.242331 36 H 4.787376 3.900119 5.487317 3.133483 5.221453 37 H 3.800261 4.592688 7.106847 3.870787 5.975704 38 H 5.273049 4.638570 6.433104 0.978321 2.471029 39 H 6.532608 4.507987 4.507006 2.342849 3.870867 40 H 6.963093 2.576268 2.618010 5.860975 5.253567 41 H 8.412237 5.207513 2.604852 4.774035 5.473543 42 H 5.935410 3.491949 6.152544 4.906716 2.135438 43 H 2.455823 6.848476 11.165706 6.242377 6.772005 44 H 8.101169 6.440137 7.176593 4.662516 3.142810 45 H 4.448505 8.723366 12.732994 7.107809 8.034842 46 H 4.936746 7.478394 10.230531 4.019575 6.046799 47 H 6.794146 10.883610 14.601542 8.572019 9.701781 48 H 7.143374 9.934419 12.496137 6.269053 8.150757 6 7 8 9 10 6 N 0.000000 7 N 5.119888 0.000000 8 N 6.984924 2.262531 0.000000 9 N 7.637769 10.716770 12.699425 0.000000 10 C 3.250037 3.011880 4.530691 10.425285 0.000000 11 C 2.507267 4.496566 5.979849 10.087752 1.572754 12 C 3.587524 2.447869 3.625875 10.449394 1.555871 13 C 4.701006 3.465750 4.447984 11.881669 1.543115 14 C 3.053940 5.443405 7.081218 10.159406 2.573795 15 C 1.300046 4.935148 6.534100 8.899332 2.579154 16 C 5.544507 4.358865 4.734867 12.975815 2.586304 17 C 5.542848 3.742431 4.761999 12.293497 2.561444 18 C 1.385520 6.043699 7.801272 6.881956 4.477557 19 C 6.880695 5.283016 5.288775 14.281334 3.880697 20 C 6.880227 4.771954 5.309166 13.654119 3.859470 21 C 6.072379 2.209917 1.328242 12.291430 3.626558 22 C 2.321785 6.552098 8.015455 7.789272 4.861953 23 C 7.433558 5.429199 5.534267 14.566153 4.347178 24 C 2.465437 6.746805 8.636964 5.407847 5.585028 25 C 6.429743 1.326896 1.359403 11.750384 4.164497 26 C 3.757898 7.935932 9.714748 4.842590 6.879744 27 C 2.847799 6.534788 8.607257 4.843306 5.643106 28 C 4.896399 8.788496 10.634034 3.518197 7.979909 29 C 4.235465 7.541531 9.628630 3.518602 6.937234 30 C 5.093960 8.617679 10.600267 2.595803 8.011342 31 C 6.491309 9.745294 11.732942 1.164631 9.330058 32 H 3.335531 5.005977 6.131618 10.971894 2.148956 33 H 2.964428 2.744320 4.172933 9.468668 2.168613 34 H 4.062869 3.318865 3.932003 11.124753 2.199328 35 H 2.837926 5.357699 7.235937 9.389231 2.855738 36 H 4.091907 5.578075 7.046394 11.130857 2.790362 37 H 3.281706 6.443126 8.034888 10.200184 3.520160 38 H 3.801654 1.965053 4.102278 9.745775 1.948508 39 H 5.328299 3.581672 4.987115 11.606226 2.725885 40 H 7.605765 6.118965 5.845938 15.112855 4.741630 41 H 7.627092 5.341704 5.889833 14.074267 4.729158 42 H 6.418827 3.239250 2.155573 12.894381 4.029559 43 H 3.365030 7.418639 8.766641 7.755518 5.883765 44 H 7.138114 2.105919 2.154950 11.914410 5.002059 45 H 4.118603 8.356039 9.978541 5.642674 7.173445 46 H 2.471402 5.784669 7.942302 5.659355 4.860979 47 H 5.860889 9.740492 11.509611 3.502144 8.958927 48 H 4.863694 7.665706 9.814816 3.502750 7.258859 11 12 13 14 15 11 C 0.000000 12 C 2.560994 0.000000 13 C 2.544639 2.546292 0.000000 14 C 1.540112 3.930944 3.096336 0.000000 15 C 1.512614 2.929588 3.901921 2.499386 0.000000 16 C 3.171516 3.125541 1.398574 3.834045 4.510933 17 C 3.600458 3.654521 1.401011 3.672637 4.957508 18 C 3.695267 4.482126 5.954362 4.305199 2.232655 19 C 4.456686 4.429170 2.458559 4.858718 5.852349 20 C 4.775795 4.823115 2.448280 4.726114 6.210748 21 C 4.935580 2.546833 3.654628 6.167572 5.469367 22 C 3.934438 4.639024 6.244608 4.769406 2.452789 23 C 5.096961 5.109543 2.804131 5.210276 6.561643 24 C 4.963790 5.595573 7.091660 5.366966 3.598738 25 C 5.688750 3.498143 4.280884 6.637144 6.194581 26 C 6.196309 6.744503 8.392136 6.638278 4.748259 27 C 5.250324 5.834068 7.106522 5.430607 4.141091 28 C 7.391816 7.869104 9.498519 7.721837 5.998906 29 C 6.615494 7.101287 8.378976 6.706857 5.529138 30 C 7.578689 8.031460 9.499460 7.757959 6.332150 31 C 8.955837 9.352693 10.800567 9.068621 7.745133 32 H 1.092709 2.829154 2.646622 2.153396 2.110261 33 H 2.810223 1.091731 3.481396 4.172813 2.600193 34 H 2.777352 1.088767 2.844776 4.256474 3.141639 35 H 2.177568 4.217943 3.567991 1.090816 2.766071 36 H 2.180912 4.268733 2.726281 1.092495 3.454382 37 H 2.170488 4.724225 4.037196 1.093160 2.721882 38 H 3.239021 2.426010 2.758341 3.810442 3.773952 39 H 3.797763 3.886304 2.135611 3.699527 4.994465 40 H 5.161659 5.113637 3.433663 5.626466 6.485994 41 H 5.662042 5.728337 3.433069 5.438718 7.071616 42 H 5.120875 2.884675 3.954769 6.436630 5.648745 43 H 4.968342 5.523698 7.248472 5.805719 3.512410 44 H 6.540189 4.481965 5.082877 7.359586 7.034761 45 H 6.380431 6.929570 8.660003 6.934878 4.877440 46 H 4.602985 5.228580 6.262450 4.684282 3.737343 47 H 8.328917 8.774092 10.481767 8.691129 6.893690 48 H 7.078278 7.523238 8.625002 7.042189 6.158556 16 17 18 19 20 16 C 0.000000 17 C 2.375985 0.000000 18 C 6.680125 6.877341 0.000000 19 C 1.387714 2.790990 8.042480 0.000000 20 C 2.762623 1.394770 8.212727 2.430706 0.000000 21 C 3.803880 4.326886 6.866594 4.565097 5.014741 22 C 6.701951 7.356800 1.374743 8.054368 8.621102 23 C 2.371163 2.391464 8.699530 1.389594 1.388801 24 C 7.956420 7.860206 1.474274 9.312263 9.231030 25 C 4.953869 4.384044 7.305572 5.629653 5.119591 26 C 9.173687 9.223354 2.516503 10.542453 10.590035 27 C 8.159024 7.644184 2.492317 9.468033 9.020425 28 C 10.372283 10.221865 3.789154 11.734705 11.602680 29 C 9.482768 8.816123 3.774050 10.775432 10.183079 30 C 10.518087 10.046311 4.286173 11.847793 11.424978 31 C 11.865755 11.266587 5.717331 13.181731 12.636515 32 H 2.748106 3.877618 4.321865 3.983019 4.846357 33 H 4.158764 4.507150 3.660561 5.492188 5.765885 34 H 2.916309 4.138438 4.809975 4.193384 5.135835 35 H 4.569654 3.883644 4.132904 5.592671 5.032080 36 H 3.369005 3.055374 5.372841 4.157304 3.895336 37 H 4.546992 4.676177 4.310705 5.514729 5.621770 38 H 4.052988 2.925692 4.971300 5.113582 4.251386 39 H 3.357209 1.082992 6.682362 3.873949 2.148603 40 H 2.155391 3.873967 8.685822 1.083039 3.416828 41 H 3.846434 2.168049 8.986250 3.406069 1.083894 42 H 3.728279 4.811746 7.133854 4.416682 5.378323 43 H 7.623040 8.397654 2.219312 8.963576 9.648143 44 H 5.843314 4.941945 8.014205 6.417369 5.585436 45 H 9.296885 9.613332 2.748028 10.666353 10.952909 46 H 7.399485 6.686817 2.683134 8.665095 8.052712 47 H 11.302249 11.250942 4.662543 12.672649 12.629953 48 H 9.820147 8.896503 4.640997 11.059942 10.232277 21 22 23 24 25 21 C 0.000000 22 C 6.944066 0.000000 23 C 5.096676 8.900706 0.000000 24 C 7.848360 2.543417 9.857669 0.000000 25 C 2.099778 7.744457 5.677065 7.984995 0.000000 26 C 8.912506 3.032303 11.162863 1.407468 9.123318 27 C 7.985330 3.786461 9.823036 1.407114 7.762862 28 C 9.942313 4.418179 12.272368 2.432079 9.938595 29 C 9.117264 4.969854 11.061817 2.432910 8.700836 30 C 10.041161 5.230522 12.233440 2.812044 9.751698 31 C 11.263355 6.637764 13.507542 4.243216 10.822195 32 H 4.971020 4.226498 4.861698 5.705867 6.076367 33 H 3.210080 3.890886 6.150818 4.674239 3.883108 34 H 2.655368 4.653823 5.130186 6.066192 4.152723 35 H 6.454513 4.892675 5.758275 4.945163 6.595823 36 H 6.198059 5.793499 4.353605 6.432951 6.653859 37 H 7.043532 4.625796 5.967290 5.383949 7.650915 38 H 3.717786 5.724858 5.159321 5.654379 3.191537 39 H 4.703756 7.351518 3.376017 7.496813 4.315485 40 H 5.078600 8.546469 2.165441 10.019704 6.378509 41 H 5.793784 9.496734 2.147383 9.909677 5.580006 42 H 1.080612 7.005219 5.183817 8.231863 3.158612 43 H 7.690417 1.079942 9.872879 2.950015 8.558965 44 H 3.144647 8.566234 6.274791 8.553223 1.081175 45 H 9.084454 2.734417 11.403820 2.167772 9.522224 46 H 7.366354 4.055166 8.922108 2.151184 7.033792 47 H 10.803652 5.075484 13.260792 3.413996 10.861218 48 H 9.424489 5.911156 11.215272 3.415257 8.777507 26 27 28 29 30 26 C 0.000000 27 C 2.420094 0.000000 28 C 1.387534 2.794983 0.000000 29 C 2.795928 1.388384 2.433022 0.000000 30 C 2.418493 2.417671 1.406992 1.405668 0.000000 31 C 3.726611 3.726658 2.458980 2.458612 1.431172 32 H 6.827869 6.165969 8.099703 7.547992 8.421430 33 H 5.772652 4.959995 6.867827 6.198043 7.057386 34 H 7.106810 6.512131 8.322469 7.819296 8.643914 35 H 6.277159 4.755131 7.226414 5.945293 7.089978 36 H 7.721271 6.422581 8.790143 7.668716 8.773594 37 H 6.533178 5.604109 7.642164 6.860923 7.791405 38 H 6.992013 5.291890 7.844136 6.367883 7.578031 39 H 8.889929 7.101370 9.781071 8.181065 9.471386 40 H 11.190309 10.284818 12.431421 11.619543 12.635102 41 H 11.293915 9.570111 12.234976 10.656203 11.950730 42 H 9.226907 8.531873 10.337252 9.719939 10.568046 43 H 2.921388 4.328141 4.259110 5.329341 5.306685 44 H 9.690416 8.180827 10.394139 8.996701 10.080832 45 H 1.084209 3.409508 2.131871 3.880029 3.393957 46 H 3.398977 1.083018 3.877959 2.146566 3.401465 47 H 2.147921 3.879310 1.084332 3.415780 2.163144 48 H 3.880429 2.149593 3.415895 1.084506 2.161683 31 32 33 34 35 31 C 0.000000 32 H 9.824605 0.000000 33 H 8.373114 3.267294 0.000000 34 H 10.004432 2.619091 1.777333 0.000000 35 H 8.335994 3.064149 4.292128 4.770077 0.000000 36 H 10.058599 2.499212 4.741664 4.551540 1.775270 37 H 9.106669 2.477800 4.874648 4.893727 1.773457 38 H 8.744231 4.050454 2.605225 3.476631 3.515521 39 H 10.622857 4.341530 4.545418 4.595877 3.595077 40 H 13.995796 4.504291 6.169592 4.674977 6.456535 41 H 13.100299 5.827343 6.617552 6.133701 5.598274 42 H 11.836725 4.928812 3.593772 2.555980 6.879835 43 H 6.643149 5.159580 4.739229 5.443176 5.945384 44 H 11.053873 7.011149 4.778571 5.205196 7.199937 45 H 4.588831 6.857319 5.980146 7.130332 6.733224 46 H 4.602302 5.605147 4.469522 6.007068 3.910274 47 H 2.682590 8.974536 7.756415 9.161435 8.241343 48 H 2.681934 8.077531 6.681136 8.338103 6.166360 36 37 38 39 40 36 H 0.000000 37 H 1.770898 0.000000 38 H 4.021909 4.842779 0.000000 39 H 3.222775 4.759669 2.433693 0.000000 40 H 4.951627 6.151193 6.091897 4.956903 0.000000 41 H 4.571063 6.335319 4.797113 2.498406 4.305061 42 H 6.452820 7.210811 4.543547 5.365488 4.713176 43 H 6.824224 5.580038 6.724942 8.413683 9.387588 44 H 7.347178 8.405018 3.718432 4.709352 7.200883 45 H 8.021395 6.733295 7.520136 9.391397 11.225048 46 H 5.604993 5.006595 4.378337 6.086759 9.535256 47 H 9.770273 8.549356 8.874967 10.837176 13.330881 48 H 7.922039 7.282068 6.447380 8.155018 11.962534 41 42 43 44 45 41 H 0.000000 42 H 6.247325 0.000000 43 H 10.542675 7.679980 0.000000 44 H 5.858952 4.174683 9.382564 0.000000 45 H 11.727361 9.276434 2.259093 10.171318 0.000000 46 H 8.555648 7.978792 4.803224 7.426275 4.303490 47 H 13.284076 11.150763 4.705512 11.324055 2.453013 48 H 10.602439 10.117705 6.350666 8.953936 4.964509 46 47 48 46 H 0.000000 47 H 4.962289 0.000000 48 H 2.477489 4.312326 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705046 0.0619975 0.0588291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3775481007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.003079 -0.003442 0.002956 Rot= 1.000000 0.000086 0.000030 0.000024 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1635 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1458 732. Error on total polarization charges = 0.01061 SCF Done: E(RB3LYP) = -1795.44316546 A.U. after 10 cycles NFock= 10 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 -0.000209881 0.000028542 -0.000126951 2 9 0.000234318 0.000175069 0.000034579 3 9 0.000075211 0.000007608 0.000051596 4 8 0.000061145 0.000665254 0.000074673 5 7 -0.000068467 -0.000011522 -0.000384210 6 7 0.000166495 -0.000019053 0.000163664 7 7 0.000468033 -0.000308387 0.000110100 8 7 -0.000040254 -0.000167406 0.000000852 9 7 -0.000327413 -0.000083699 0.000134254 10 6 0.000043067 -0.000260012 0.000326862 11 6 0.000014331 0.000192535 -0.000346003 12 6 -0.000322417 0.000046104 -0.000270305 13 6 0.000077692 0.000018996 -0.000313503 14 6 0.000040201 0.000140876 -0.000004859 15 6 0.000247241 -0.000093068 0.000136375 16 6 0.000126146 -0.000054306 0.000093283 17 6 0.000189270 -0.000015621 0.000215760 18 6 -0.000167024 0.000171635 -0.000259207 19 6 -0.000084304 0.000021410 -0.000173264 20 6 -0.000120710 -0.000073992 0.000105572 21 6 0.000358484 0.000563512 -0.000161381 22 6 0.000005870 -0.000094187 0.000079144 23 6 -0.000071287 0.000020997 -0.000086050 24 6 0.000054711 0.000028130 -0.000159532 25 6 -0.000206540 -0.000267948 0.000272870 26 6 -0.000130947 0.000103042 -0.000294872 27 6 -0.000160392 -0.000166410 0.000342834 28 6 -0.000242804 0.000050939 -0.000280490 29 6 0.000185087 -0.000088446 0.000385668 30 6 0.000013022 0.000009673 0.000035595 31 6 0.000599578 0.000148317 -0.000220595 32 1 -0.000074907 -0.000101285 0.000120606 33 1 0.000056152 -0.000119480 -0.000010829 34 1 -0.000232228 -0.000159014 0.000194467 35 1 -0.000028734 0.000068161 0.000102543 36 1 -0.000133581 0.000045973 -0.000035040 37 1 0.000025505 -0.000053897 0.000015548 38 1 -0.000327830 -0.000328245 0.000025732 39 1 0.000089670 -0.000037696 0.000007585 40 1 0.000020417 0.000001668 -0.000033976 41 1 0.000005893 -0.000004231 0.000061881 42 1 -0.000113553 -0.000000202 0.000023561 43 1 -0.000022080 0.000001298 -0.000045731 44 1 -0.000019668 0.000038721 0.000041450 45 1 -0.000034808 -0.000043141 0.000083863 46 1 -0.000168750 -0.000045387 0.000031409 47 1 0.000074835 0.000043496 -0.000093125 48 1 0.000076203 0.000004683 0.000027598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665254 RMS 0.000179148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629031 RMS 0.000160807 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= -9.42D-05 DEPred=-1.17D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.2426D-01 3.7133D-01 Trust test= 8.08D-01 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00234 0.00241 0.00523 0.00623 0.00808 Eigenvalues --- 0.00911 0.01100 0.01154 0.01400 0.01572 Eigenvalues --- 0.01588 0.01646 0.01655 0.01678 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02109 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02252 0.02330 0.02428 Eigenvalues --- 0.02476 0.02500 0.02773 0.03672 0.04685 Eigenvalues --- 0.04828 0.04943 0.05415 0.05499 0.05606 Eigenvalues --- 0.05812 0.06591 0.06815 0.09355 0.12785 Eigenvalues --- 0.14174 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.16065 0.17007 Eigenvalues --- 0.17045 0.18431 0.19055 0.21635 0.22112 Eigenvalues --- 0.22430 0.22830 0.23194 0.23601 0.23825 Eigenvalues --- 0.23998 0.24078 0.24633 0.24821 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.25377 0.25852 0.26966 0.27533 0.28025 Eigenvalues --- 0.28549 0.29276 0.31289 0.31936 0.34418 Eigenvalues --- 0.34484 0.34508 0.34585 0.34775 0.35049 Eigenvalues --- 0.35221 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35566 0.35603 0.35641 0.35869 0.35897 Eigenvalues --- 0.36019 0.37529 0.40575 0.41106 0.41786 Eigenvalues --- 0.42294 0.42445 0.43149 0.44694 0.44787 Eigenvalues --- 0.45868 0.46096 0.46509 0.46623 0.46728 Eigenvalues --- 0.47080 0.47537 0.47628 0.48257 0.50291 Eigenvalues --- 0.51399 0.51922 0.53702 0.54527 0.57438 Eigenvalues --- 0.60060 0.64277 1.25251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.03615774D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.05854 0.28595 0.21407 0.55851 Iteration 1 RMS(Cart)= 0.01931415 RMS(Int)= 0.00007533 Iteration 2 RMS(Cart)= 0.00016782 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33940 -0.00019 0.00383 -0.00423 -0.00040 3.33900 R2 3.25742 0.00013 0.00335 -0.00330 0.00005 3.25747 R3 2.57301 0.00007 0.00289 -0.00292 -0.00003 2.57298 R4 2.54973 -0.00008 -0.00450 0.00459 0.00009 2.54982 R5 2.67574 -0.00009 -0.00461 0.00447 -0.00014 2.67560 R6 1.84876 -0.00026 -0.00058 0.00047 -0.00011 1.84865 R7 2.57559 -0.00032 -0.00075 0.00025 -0.00049 2.57509 R8 2.75568 -0.00028 -0.00254 0.00244 -0.00010 2.75558 R9 2.54567 -0.00000 0.00277 -0.00267 0.00011 2.54578 R10 2.45673 -0.00017 -0.00348 0.00345 -0.00003 2.45670 R11 2.61825 -0.00040 -0.00154 0.00106 -0.00048 2.61778 R12 2.50747 0.00008 0.00070 -0.00055 0.00014 2.50761 R13 2.51001 -0.00034 -0.00390 0.00350 -0.00040 2.50962 R14 2.56890 -0.00016 -0.00142 0.00119 -0.00023 2.56867 R15 2.20083 -0.00036 -0.00097 0.00086 -0.00011 2.20073 R16 2.97207 -0.00035 0.00182 -0.00299 -0.00116 2.97091 R17 2.94017 -0.00042 -0.00013 -0.00060 -0.00072 2.93945 R18 2.91606 -0.00052 -0.00069 0.00014 -0.00055 2.91551 R19 2.91039 -0.00020 -0.00039 0.00009 -0.00029 2.91010 R20 2.85843 -0.00006 -0.00086 0.00062 -0.00024 2.85818 R21 2.06492 0.00017 0.00148 -0.00121 0.00027 2.06519 R22 2.06307 0.00003 0.00020 -0.00011 0.00009 2.06317 R23 2.05747 0.00031 0.00075 -0.00046 0.00029 2.05776 R24 2.64292 -0.00027 -0.00131 0.00121 -0.00011 2.64281 R25 2.64753 -0.00035 -0.00046 0.00012 -0.00035 2.64718 R26 2.06134 -0.00007 -0.00071 0.00072 0.00002 2.06136 R27 2.06452 0.00013 0.00040 -0.00032 0.00008 2.06460 R28 2.06577 0.00006 0.00026 -0.00017 0.00009 2.06586 R29 2.62240 0.00007 -0.00045 0.00058 0.00012 2.62252 R30 2.63573 0.00011 -0.00063 0.00076 0.00013 2.63587 R31 2.04656 0.00004 0.00032 -0.00027 0.00004 2.04660 R32 2.59789 0.00013 -0.00028 0.00049 0.00021 2.59809 R33 2.78597 -0.00007 0.00021 -0.00036 -0.00015 2.78582 R34 2.62595 -0.00005 0.00077 -0.00091 -0.00014 2.62582 R35 2.04665 -0.00004 -0.00005 -0.00000 -0.00006 2.04659 R36 2.62445 -0.00006 0.00052 -0.00064 -0.00011 2.62434 R37 2.04826 -0.00006 0.00005 -0.00015 -0.00010 2.04817 R38 2.04206 0.00006 0.00053 -0.00051 0.00002 2.04208 R39 2.04079 -0.00005 -0.00005 -0.00004 -0.00009 2.04070 R40 2.65973 -0.00020 -0.00177 0.00161 -0.00016 2.65957 R41 2.65906 -0.00046 -0.00089 0.00030 -0.00058 2.65848 R42 2.04313 0.00000 -0.00005 -0.00004 -0.00009 2.04304 R43 2.62206 0.00012 0.00003 0.00014 0.00017 2.62223 R44 2.04886 0.00010 0.00101 -0.00093 0.00008 2.04893 R45 2.62367 0.00023 0.00018 0.00011 0.00028 2.62395 R46 2.04661 0.00012 0.00048 -0.00029 0.00019 2.04680 R47 2.65883 -0.00031 -0.00107 0.00071 -0.00036 2.65847 R48 2.04909 0.00001 0.00038 -0.00039 -0.00001 2.04908 R49 2.65633 -0.00019 -0.00092 0.00073 -0.00019 2.65614 R50 2.04942 -0.00002 0.00038 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Maximum Force 0.000629 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.146276 0.000006 NO RMS Displacement 0.019346 0.000004 NO Predicted change in Energy=-4.195975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761058 -1.781636 2.571180 2 9 0 -3.578826 -1.114566 1.755831 3 9 0 -7.059310 -1.125118 -1.397868 4 8 0 -0.888147 0.261884 -1.289722 5 7 0 -2.108299 2.063405 0.699114 6 7 0 1.549285 -1.022076 0.239491 7 7 0 -1.778133 2.765085 -0.421392 8 7 0 -3.435321 3.816538 0.706454 9 7 0 8.663280 1.021693 -1.640475 10 6 0 -1.574901 -0.224294 -0.151004 11 6 0 -0.894352 -1.581494 0.257013 12 6 0 -1.435072 0.806690 1.005311 13 6 0 -3.062292 -0.471207 -0.478112 14 6 0 -0.816038 -2.554483 -0.934048 15 6 0 0.477704 -1.404551 0.868379 16 6 0 -3.990655 -0.899961 0.475911 17 6 0 -3.555004 -0.275649 -1.774764 18 6 0 2.663129 -0.993093 1.062582 19 6 0 -5.332029 -1.127001 0.201869 20 6 0 -4.893809 -0.489748 -2.102392 21 6 0 -3.097509 2.705323 1.350470 22 6 0 2.422450 -1.372480 2.361950 23 6 0 -5.760044 -0.912257 -1.102531 24 6 0 3.958025 -0.569342 0.499619 25 6 0 -2.604575 3.801973 -0.369325 26 6 0 5.144917 -0.620578 1.254199 27 6 0 4.022199 -0.099327 -0.824793 28 6 0 6.354647 -0.212616 0.710485 29 6 0 5.226998 0.310504 -1.380243 30 6 0 6.404470 0.257537 -0.614492 31 6 0 7.649940 0.678734 -1.180307 32 1 0 -1.534425 -2.022182 1.025403 33 1 0 -0.374937 1.016458 1.160535 34 1 0 -1.863981 0.424859 1.930507 35 1 0 -0.168014 -2.152999 -1.714287 36 1 0 -1.808446 -2.729573 -1.356079 37 1 0 -0.410278 -3.514340 -0.603692 38 1 0 -1.070936 1.220640 -1.355900 39 1 0 -2.859498 0.046160 -2.540028 40 1 0 -6.011326 -1.457361 0.977965 41 1 0 -5.262059 -0.335212 -3.109976 42 1 0 -3.525069 2.339347 2.272965 43 1 0 3.110722 -1.429394 3.192139 44 1 0 -2.600593 4.568596 -1.131633 45 1 0 5.130234 -0.987414 2.274400 46 1 0 3.112222 -0.058729 -1.410833 47 1 0 7.261698 -0.258169 1.302892 48 1 0 5.262495 0.672237 -2.401987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465912 0.000000 3 F 8.794459 4.696775 0.000000 4 O 4.669306 4.290659 6.326035 0.000000 5 N 5.149969 3.657677 6.251121 2.947833 0.000000 6 N 2.575851 5.348398 8.763530 3.150892 4.807221 7 N 6.006301 4.799426 6.631592 2.795011 1.362681 8 N 7.240604 5.043567 6.479307 4.807117 2.198753 9 N 9.383060 12.882843 15.870333 9.588018 11.071845 10 C 3.910537 2.905911 5.696042 1.415867 2.498155 11 C 2.852334 3.109804 6.399501 2.406339 3.867093 12 C 3.738230 2.974926 6.413984 2.421387 1.458192 13 C 5.062945 2.381432 4.153276 2.433729 2.953002 14 C 3.920606 4.116042 6.421577 2.839653 5.065772 15 C 1.766922 4.162583 7.875311 3.049583 4.329294 16 C 5.267474 1.361563 3.602552 3.754051 3.517758 17 C 6.307426 3.628974 3.625439 2.763391 3.699216 18 C 2.552557 6.281509 10.029809 4.440705 5.678100 19 C 6.570228 2.342792 2.354285 4.888960 4.562716 20 C 7.449079 4.123768 2.364200 4.155804 4.703838 21 C 6.042473 3.871374 6.158043 4.221645 1.347167 22 C 1.723778 6.037318 10.202999 5.192870 5.924357 23 C 7.535035 3.601233 1.349305 5.014881 5.043385 24 C 3.997703 7.660252 11.193347 5.232405 6.616000 25 C 7.151975 5.444062 6.721517 4.040481 2.100112 26 C 4.722364 8.752106 12.499247 6.606674 7.753775 27 C 4.999784 8.091101 11.143630 4.945516 6.677029 28 C 6.100184 10.028965 13.609263 7.528880 8.763667 29 C 6.319448 9.455598 12.369910 6.116009 7.823234 30 C 6.793735 10.352164 13.557241 7.323812 8.800794 31 C 8.220935 11.744020 14.821040 8.548957 10.033582 32 H 2.777864 2.353055 6.099289 3.315786 4.138576 33 H 3.333127 3.893655 7.470784 2.614674 2.076909 34 H 3.488541 2.311068 6.361757 3.368781 2.064183 35 H 4.400718 4.975309 6.974713 2.555486 5.231374 36 H 4.787932 3.927655 5.490682 3.130522 5.223635 37 H 3.801855 4.622332 7.109763 3.867669 5.974263 38 H 5.271795 4.628777 6.431560 0.978265 2.451420 39 H 6.524854 4.507674 4.507199 2.344360 3.889167 40 H 6.964817 2.576750 2.617869 5.860475 5.263760 41 H 8.405094 5.207374 2.604875 4.775034 5.496247 42 H 5.953345 3.492826 6.161849 4.895094 2.135506 43 H 2.455725 6.849244 11.162002 6.240068 6.756700 44 H 8.083129 6.449242 7.236671 4.637373 3.141651 45 H 4.450682 8.725412 12.731437 7.105254 8.011579 46 H 4.934857 7.477477 10.227287 4.015023 6.017405 47 H 6.796163 10.883728 14.599211 8.568085 9.672182 48 H 7.142606 9.932224 12.492622 6.263859 8.116698 6 7 8 9 10 6 N 0.000000 7 N 5.084394 0.000000 8 N 6.962509 2.263595 0.000000 9 N 7.636766 10.655922 12.637063 0.000000 10 C 3.247996 3.008455 4.530421 10.420717 0.000000 11 C 2.506913 4.487098 5.983081 10.085899 1.572137 12 C 3.582911 2.447138 3.626223 10.441414 1.555488 13 C 4.699474 3.482222 4.463978 11.877242 1.542822 14 C 3.052903 5.430124 7.081087 10.156059 2.572705 15 C 1.300028 4.913062 6.526695 8.898577 2.577854 16 C 5.546327 4.374125 4.754672 12.972815 2.585618 17 C 5.537882 3.772923 4.787145 12.287701 2.561258 18 C 1.385268 6.004239 7.774990 6.882418 4.474901 19 C 6.882217 5.307256 5.318899 14.278648 3.880131 20 C 6.876136 4.809068 5.344240 13.648900 3.859214 21 C 6.059742 2.209937 1.328033 12.251389 3.627039 22 C 2.321644 6.520071 7.998752 7.790984 4.859226 23 C 7.432320 5.462821 5.571200 14.562343 4.346737 24 C 2.464684 6.698521 8.598854 5.408402 5.581724 25 C 6.395050 1.326972 1.359283 11.675202 4.161577 26 C 3.757580 7.886631 9.675149 4.843043 6.876597 27 C 2.845957 6.481623 8.561151 4.843723 5.638894 28 C 4.895770 8.734412 10.586669 3.518567 7.976216 29 C 4.233779 7.484399 9.575090 3.518742 6.932739 30 C 5.093086 8.560379 10.546699 2.595919 8.007331 31 C 6.490498 9.685937 11.674274 1.164575 9.325910 32 H 3.335736 5.007048 6.148640 10.971110 2.148947 33 H 2.950690 2.743929 4.172839 9.462296 2.167835 34 H 4.074745 3.318954 3.933306 11.132446 2.199467 35 H 2.836433 5.334005 7.222925 9.384874 2.853610 36 H 4.090935 5.573672 7.053532 11.126991 2.789834 37 H 3.280582 6.429264 8.037980 10.197056 3.519329 38 H 3.800080 1.938748 4.072138 9.740406 1.947714 39 H 5.320171 3.612550 5.008689 11.598934 2.725945 40 H 7.609051 6.140616 5.875672 15.111121 4.740980 41 H 7.621359 5.383127 5.927827 14.068251 4.728949 42 H 6.417417 3.239228 2.155018 12.868841 4.031257 43 H 3.364836 7.385944 8.749234 7.758407 5.880810 44 H 7.096273 2.105596 2.154281 11.820079 4.998547 45 H 4.118890 8.311082 9.945106 5.643152 7.171037 46 H 2.468680 5.733104 7.897525 5.659885 4.856305 47 H 5.860550 9.686680 11.462338 3.502269 8.955470 48 H 4.861691 7.607445 9.757102 3.502479 7.254011 11 12 13 14 15 11 C 0.000000 12 C 2.560420 0.000000 13 C 2.544231 2.545861 0.000000 14 C 1.539957 3.929605 3.097349 0.000000 15 C 1.512486 2.926952 3.900736 2.498970 0.000000 16 C 3.177971 3.118321 1.398517 3.847548 4.513854 17 C 3.593385 3.659834 1.400827 3.660850 4.952106 18 C 3.694703 4.476355 5.952021 4.304541 2.232286 19 C 4.461231 4.423907 2.458485 4.870543 5.854423 20 C 4.770153 4.827155 2.448078 4.717666 6.206085 21 C 4.942302 2.547084 3.665419 6.171684 5.468604 22 C 3.933906 4.633543 6.241846 4.769543 2.452309 23 C 5.096195 5.109125 2.803978 5.212340 6.560209 24 C 4.962748 5.588801 7.088755 5.365433 3.598083 25 C 5.683210 3.497011 4.299001 6.627391 6.175779 26 C 6.196008 6.737604 8.389368 6.637876 4.748300 27 C 5.247818 5.826831 7.102710 5.426626 4.139310 28 C 7.391038 7.861656 9.495176 7.720592 5.998675 29 C 6.612956 7.093677 8.374798 6.702651 5.527523 30 C 7.577226 8.023949 9.495749 7.755341 6.331509 31 C 8.954297 9.345092 10.796636 9.065711 7.744557 32 H 1.092851 2.830687 2.645838 2.153804 2.110636 33 H 2.799196 1.091780 3.481406 4.163348 2.583338 34 H 2.786794 1.088919 2.835548 4.263841 3.155685 35 H 2.177202 4.214429 3.568389 1.090825 2.765373 36 H 2.180761 4.268574 2.728217 1.092539 3.454038 37 H 2.170491 4.723387 4.038515 1.093207 2.721527 38 H 3.237996 2.424720 2.756512 3.807162 3.773239 39 H 3.786092 3.895744 2.135484 3.676717 4.985852 40 H 5.169004 5.105758 3.433579 5.643624 6.490170 41 H 5.653910 5.734575 3.432809 5.424659 7.065102 42 H 5.133978 2.885146 3.960025 6.447740 5.657899 43 H 4.967767 5.517838 7.245341 5.806090 3.511874 44 H 6.531707 4.480726 5.102928 7.345878 7.011023 45 H 6.381099 6.923341 8.657961 6.935993 4.878211 46 H 4.599255 5.221550 6.258173 4.678390 3.734532 47 H 8.328637 8.766772 10.478651 8.690615 6.893880 48 H 7.075051 7.515662 8.620374 7.036699 6.156507 16 17 18 19 20 16 C 0.000000 17 C 2.375942 0.000000 18 C 6.680248 6.872441 0.000000 19 C 1.387779 2.791003 8.042470 0.000000 20 C 2.762537 1.394840 8.208394 2.430586 0.000000 21 C 3.815840 4.343107 6.851724 4.582474 5.035616 22 C 6.701368 7.351557 1.374852 8.053456 8.616102 23 C 2.371153 2.391521 8.697362 1.389522 1.388740 24 C 7.955589 7.855233 1.474194 9.311539 9.226688 25 C 4.974317 4.416511 7.265791 5.662160 5.163622 26 C 9.172921 9.218580 2.516894 10.541834 10.585832 27 C 8.157124 7.638556 2.491600 9.466347 9.015536 28 C 10.370764 10.216732 3.789514 11.733421 11.598139 29 C 9.480278 8.810379 3.773616 10.773233 10.178047 30 C 10.516055 10.040998 4.286523 11.846046 11.420306 31 C 11.863338 11.261216 5.717852 13.179628 12.631754 32 H 2.755792 3.869633 4.322021 3.987651 4.839103 33 H 4.149071 4.516453 3.643863 5.485091 5.773695 34 H 2.897196 4.132712 4.822719 4.174185 5.126465 35 H 4.580356 3.872958 4.131798 5.602801 5.024954 36 H 3.386104 3.040971 5.372176 4.172657 3.885004 37 H 4.562852 4.663672 4.310334 5.529191 5.612157 38 H 4.046881 2.930003 4.969196 5.108325 4.254061 39 H 3.357165 1.083014 6.675197 3.873980 2.148755 40 H 2.155426 3.873949 8.687283 1.083009 3.416683 41 H 3.846296 2.168035 8.980626 3.405898 1.083842 42 H 3.733536 4.819046 7.131899 4.423812 5.387112 43 H 7.621532 8.392446 2.219394 8.961763 9.643003 44 H 5.866991 4.979078 7.965785 6.455912 5.638090 45 H 9.296927 9.609147 2.748662 10.666482 10.949220 46 H 7.397184 6.680673 2.681883 8.662989 8.047394 47 H 11.300941 11.246036 4.663121 12.671586 12.625607 48 H 9.817072 8.890455 4.640395 11.057182 10.226949 21 22 23 24 25 21 C 0.000000 22 C 6.936967 0.000000 23 C 5.117928 8.897620 0.000000 24 C 7.824829 2.543875 9.855220 0.000000 25 C 2.098409 7.714000 5.720013 7.932918 0.000000 26 C 8.888671 3.033859 11.160530 1.407384 9.069146 27 C 7.955380 3.786218 9.819892 1.406805 7.703358 28 C 9.912981 4.419818 12.269566 2.432182 9.876769 29 C 9.082367 4.970104 11.058362 2.432756 8.633994 30 C 10.007015 5.231888 12.230373 2.812484 9.684319 31 C 11.225843 6.639406 13.504257 4.243828 10.750227 32 H 4.989810 4.226739 4.859619 5.705629 6.083689 33 H 3.209477 3.869857 6.151487 4.661130 3.882119 34 H 2.656793 4.667983 5.115321 6.077141 4.152422 35 H 6.448098 4.892384 5.760598 4.943030 6.573237 36 H 6.206865 5.793610 4.356839 6.431361 6.653465 37 H 7.051536 4.626763 5.969898 5.382599 7.641878 38 H 3.692658 5.722798 5.157634 5.651322 3.160485 39 H 4.718450 7.344447 3.376112 7.489787 4.345465 40 H 5.094803 8.546999 2.165351 10.020247 6.409504 41 H 5.815986 9.490499 2.147279 9.904238 5.629359 42 H 1.080621 7.011316 5.192496 8.222039 3.157258 43 H 7.683083 1.079894 9.869251 2.950810 8.527359 44 H 3.143175 8.528333 6.326352 8.489692 1.081129 45 H 9.065634 2.736428 11.402082 2.167650 9.473901 46 H 7.336589 4.054086 8.918557 2.150799 6.976498 47 H 10.774866 5.077560 13.258192 3.414137 10.799278 48 H 9.386376 5.911161 11.211404 3.415037 8.707339 26 27 28 29 30 26 C 0.000000 27 C 2.419588 0.000000 28 C 1.387625 2.794678 0.000000 29 C 2.795342 1.388534 2.432363 0.000000 30 C 2.418587 2.418015 1.406801 1.405568 0.000000 31 C 3.726951 3.727234 2.459143 2.458905 1.431344 32 H 6.828649 6.164143 8.100071 7.546217 8.420952 33 H 5.758251 4.951899 6.855688 6.191575 7.048904 34 H 7.118637 6.520243 8.333107 7.826630 8.652879 35 H 6.275943 4.750437 7.224244 5.940251 7.086451 36 H 7.720795 6.418480 8.788734 7.664211 8.770677 37 H 6.533437 5.599825 7.641507 6.856481 7.788964 38 H 6.988528 5.288138 7.839862 6.363404 7.573569 39 H 8.883206 7.093726 9.774111 8.173518 9.464326 40 H 11.190991 10.284251 12.431340 11.618366 12.634429 41 H 11.288605 9.564264 12.229423 10.650316 11.945153 42 H 9.217792 8.514956 10.322918 9.698495 10.548321 43 H 2.923653 4.328465 4.261714 5.330342 5.308950 44 H 9.623547 8.108331 10.317447 8.914278 9.997191 45 H 1.084249 3.409024 2.131978 3.879481 3.394006 46 H 3.398517 1.083120 3.877756 2.146986 3.401924 47 H 2.148132 3.878999 1.084327 3.415056 2.162673 48 H 3.879806 2.149695 3.415148 1.084468 2.161301 31 32 33 34 35 31 C 0.000000 32 H 9.824085 0.000000 33 H 8.366137 3.255150 0.000000 34 H 10.012807 2.629797 1.777667 0.000000 35 H 8.332121 3.064326 4.284026 4.775582 0.000000 36 H 10.055273 2.499389 4.735086 4.555785 1.775322 37 H 9.103925 2.478748 4.862291 4.904356 1.773517 38 H 8.739460 4.049854 2.618883 3.473134 3.510719 39 H 10.615896 4.329684 4.561654 4.595667 3.572427 40 H 13.994685 4.512640 6.158083 4.653016 6.471200 41 H 13.094709 5.817429 6.629346 6.126264 5.585838 42 H 11.813701 4.953989 3.593169 2.557685 6.881073 43 H 6.645825 5.159799 4.717990 5.456889 5.945311 44 H 10.963887 7.016258 4.777579 5.204791 7.171943 45 H 4.589114 6.859185 5.963482 7.143657 6.733472 46 H 4.603029 5.601938 4.464105 6.013402 3.903588 47 H 2.682312 8.975551 7.743587 9.172702 8.239804 48 H 2.681871 8.074962 6.677626 8.343762 6.159977 36 37 38 39 40 36 H 0.000000 37 H 1.771107 0.000000 38 H 4.018470 4.839661 0.000000 39 H 3.195487 4.735529 2.445509 0.000000 40 H 4.972975 6.172888 6.084905 4.956902 0.000000 41 H 4.553741 6.318868 4.802392 2.498516 4.304867 42 H 6.466119 7.227913 4.521387 5.372764 4.719480 43 H 6.824585 5.581466 6.722618 8.407052 9.386964 44 H 7.344463 8.391070 3.687677 4.743736 7.238484 45 H 8.022517 6.735432 7.517253 9.385245 11.226574 46 H 5.599052 5.000072 4.374769 6.078447 9.534235 47 H 9.769620 8.549674 8.870673 10.830478 13.331047 48 H 7.916088 7.276101 6.442623 8.147257 11.960699 41 42 43 44 45 41 H 0.000000 42 H 6.256712 0.000000 43 H 10.536476 7.686482 0.000000 44 H 5.919845 4.173187 9.342912 0.000000 45 H 11.722484 9.272627 2.261862 10.111182 0.000000 46 H 8.549392 7.960826 4.802715 7.357060 4.302996 47 H 13.278698 11.137436 4.708676 11.246749 2.453317 48 H 10.596341 10.092359 6.351474 8.866993 4.963923 46 47 48 46 H 0.000000 47 H 4.962080 0.000000 48 H 2.477978 4.311449 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697556 0.0621740 0.0589241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.9498328657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000244 0.000748 0.000837 Rot= 1.000000 -0.000093 -0.000093 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1635 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1635 726. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44318362 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000112339 0.000024665 -0.000144192 2 9 0.000148031 -0.000152790 -0.000000046 3 9 0.000101388 0.000027190 0.000050374 4 8 -0.000008956 -0.000306844 0.000053258 5 7 -0.000244382 -0.000442391 0.000099308 6 7 0.000013880 -0.000129153 0.000157805 7 7 -0.000288601 0.000474800 0.000414264 8 7 0.000407613 -0.000298041 -0.000271091 9 7 -0.000216730 -0.000065410 0.000102227 10 6 0.000088232 0.000039119 0.000008437 11 6 -0.000004153 0.000058054 -0.000228799 12 6 0.000049846 0.000109745 0.000015432 13 6 0.000080174 0.000093318 -0.000196508 14 6 -0.000013747 0.000008905 -0.000022697 15 6 0.000145951 -0.000159456 0.000139234 16 6 0.000011855 -0.000032398 0.000038202 17 6 0.000090150 -0.000058795 0.000068726 18 6 -0.000086091 0.000170960 -0.000048426 19 6 0.000006086 0.000028982 -0.000043041 20 6 -0.000058124 -0.000055750 0.000073073 21 6 0.000270354 0.000110484 0.000188876 22 6 0.000104516 -0.000075648 0.000022855 23 6 -0.000115528 -0.000021452 -0.000116025 24 6 0.000102297 -0.000004336 -0.000039166 25 6 -0.000264634 0.000437446 -0.000390195 26 6 -0.000047198 0.000076628 -0.000177787 27 6 -0.000065487 -0.000046175 0.000057388 28 6 -0.000200528 -0.000003833 -0.000109530 29 6 0.000075033 -0.000067262 0.000248429 30 6 0.000006567 0.000008878 -0.000013829 31 6 0.000354478 0.000111459 -0.000155688 32 1 -0.000099207 -0.000110067 0.000167948 33 1 -0.000051350 0.000032144 -0.000032718 34 1 -0.000053747 -0.000020265 -0.000008811 35 1 -0.000049947 0.000046138 0.000131640 36 1 -0.000101937 0.000026450 -0.000027256 37 1 -0.000011003 -0.000037416 0.000011484 38 1 -0.000009035 0.000165561 -0.000123303 39 1 0.000100623 0.000054004 0.000043540 40 1 0.000000437 0.000003291 -0.000015766 41 1 -0.000009944 0.000000207 0.000026433 42 1 -0.000050470 -0.000051231 0.000043253 43 1 0.000023503 -0.000012562 -0.000032403 44 1 -0.000012428 0.000057421 -0.000026762 45 1 -0.000023805 -0.000028336 0.000077438 46 1 -0.000071058 -0.000021750 0.000030907 47 1 0.000050507 0.000022138 -0.000037198 48 1 0.000038910 0.000013373 -0.000009293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474800 RMS 0.000138272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526256 RMS 0.000121837 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.82D-05 DEPred=-4.20D-05 R= 4.33D-01 Trust test= 4.33D-01 RLast= 7.26D-02 DXMaxT set to 3.71D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00293 0.00613 0.00717 0.00832 Eigenvalues --- 0.00953 0.01096 0.01154 0.01438 0.01571 Eigenvalues --- 0.01604 0.01647 0.01655 0.01703 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02256 0.02351 0.02426 Eigenvalues --- 0.02473 0.02500 0.02883 0.03728 0.04744 Eigenvalues --- 0.04841 0.05084 0.05483 0.05497 0.05602 Eigenvalues --- 0.05804 0.06643 0.07204 0.09322 0.12817 Eigenvalues --- 0.14622 0.15899 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16114 0.16907 Eigenvalues --- 0.17141 0.18456 0.19118 0.21855 0.22263 Eigenvalues --- 0.22355 0.22692 0.23004 0.23422 0.23632 Eigenvalues --- 0.23957 0.24129 0.24623 0.24734 0.24868 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25039 Eigenvalues --- 0.25497 0.26789 0.27094 0.27906 0.28534 Eigenvalues --- 0.29270 0.31045 0.31817 0.32870 0.34371 Eigenvalues --- 0.34422 0.34523 0.34630 0.34867 0.35062 Eigenvalues --- 0.35218 0.35363 0.35416 0.35438 0.35524 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35958 Eigenvalues --- 0.36016 0.38773 0.40439 0.41092 0.41762 Eigenvalues --- 0.42112 0.42419 0.43098 0.44278 0.44740 Eigenvalues --- 0.45796 0.46091 0.46467 0.46680 0.46964 Eigenvalues --- 0.47092 0.47531 0.47585 0.48162 0.50699 Eigenvalues --- 0.51244 0.52259 0.53545 0.54283 0.57895 Eigenvalues --- 0.60350 0.64369 1.25176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.46980626D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50435 0.28817 0.15256 0.06575 -0.01083 Iteration 1 RMS(Cart)= 0.01452357 RMS(Int)= 0.00002267 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33900 -0.00012 0.00036 -0.00086 -0.00050 3.33850 R2 3.25747 0.00013 0.00003 0.00036 0.00039 3.25786 R3 2.57298 0.00007 0.00006 0.00006 0.00012 2.57310 R4 2.54982 -0.00011 -0.00014 -0.00001 -0.00015 2.54967 R5 2.67560 0.00000 0.00017 -0.00037 -0.00020 2.67540 R6 1.84865 0.00017 0.00001 0.00012 0.00013 1.84878 R7 2.57509 0.00033 0.00055 -0.00055 0.00001 2.57510 R8 2.75558 0.00033 -0.00005 0.00053 0.00047 2.75606 R9 2.54578 -0.00013 -0.00018 0.00018 -0.00000 2.54578 R10 2.45670 -0.00012 -0.00001 -0.00021 -0.00022 2.45648 R11 2.61778 -0.00013 0.00046 -0.00104 -0.00058 2.61720 R12 2.50761 0.00003 -0.00017 0.00034 0.00017 2.50778 R13 2.50962 0.00015 0.00043 -0.00068 -0.00025 2.50937 R14 2.56867 -0.00027 0.00025 -0.00081 -0.00055 2.56812 R15 2.20073 -0.00025 0.00008 -0.00031 -0.00023 2.20050 R16 2.97091 0.00013 0.00129 -0.00183 -0.00054 2.97037 R17 2.93945 0.00026 0.00061 -0.00058 0.00003 2.93948 R18 2.91551 -0.00031 0.00029 -0.00138 -0.00109 2.91442 R19 2.91010 -0.00012 0.00023 -0.00072 -0.00048 2.90961 R20 2.85818 0.00010 0.00030 -0.00033 -0.00002 2.85816 R21 2.06519 0.00022 -0.00025 0.00082 0.00056 2.06575 R22 2.06317 -0.00005 -0.00011 0.00010 -0.00001 2.06316 R23 2.05776 0.00002 -0.00018 0.00051 0.00033 2.05809 R24 2.64281 -0.00008 -0.00001 -0.00021 -0.00021 2.64260 R25 2.64718 -0.00020 0.00029 -0.00084 -0.00055 2.64663 R26 2.06136 -0.00011 -0.00007 -0.00012 -0.00019 2.06117 R27 2.06460 0.00010 -0.00002 0.00027 0.00025 2.06485 R28 2.06586 0.00003 -0.00008 0.00021 0.00014 2.06600 R29 2.62252 0.00001 -0.00013 0.00024 0.00010 2.62262 R30 2.63587 0.00007 -0.00012 0.00030 0.00018 2.63604 R31 2.04660 0.00005 -0.00003 0.00015 0.00012 2.04672 R32 2.59809 0.00000 -0.00022 0.00039 0.00017 2.59826 R33 2.78582 0.00000 0.00016 -0.00027 -0.00011 2.78571 R34 2.62582 0.00002 0.00017 -0.00023 -0.00006 2.62575 R35 2.04659 -0.00001 0.00006 -0.00012 -0.00007 2.04652 R36 2.62434 -0.00003 0.00013 -0.00026 -0.00012 2.62421 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00011 2.04805 R38 2.04208 0.00007 0.00002 0.00013 0.00014 2.04222 R39 2.04070 -0.00001 0.00009 -0.00018 -0.00009 2.04062 R40 2.65957 -0.00013 0.00012 -0.00046 -0.00035 2.65922 R41 2.65848 -0.00016 0.00056 -0.00126 -0.00069 2.65778 R42 2.04304 0.00006 0.00013 -0.00009 0.00004 2.04308 R43 2.62223 0.00000 -0.00018 0.00032 0.00014 2.62237 R44 2.04893 0.00008 -0.00004 0.00027 0.00023 2.04916 R45 2.62395 0.00008 -0.00027 0.00061 0.00034 2.62429 R46 2.04680 0.00004 -0.00019 0.00042 0.00024 2.04704 R47 2.65847 -0.00012 0.00034 -0.00081 -0.00047 2.65799 R48 2.04908 0.00002 0.00002 0.00002 0.00004 2.04912 R49 2.65614 -0.00010 0.00016 -0.00048 -0.00031 2.65583 R50 2.04935 0.00001 0.00008 -0.00011 -0.00003 2.04932 R51 2.70485 0.00015 -0.00028 0.00081 0.00053 2.70537 A1 1.55773 0.00001 0.00031 -0.00050 -0.00019 1.55754 A2 1.87581 0.00020 0.00073 -0.00058 0.00015 1.87596 A3 2.09969 0.00052 0.00025 0.00062 0.00088 2.10057 A4 1.90723 -0.00038 -0.00019 -0.00057 -0.00076 1.90647 A5 2.27594 -0.00014 -0.00005 0.00002 -0.00003 2.27590 A6 1.96221 0.00012 0.00028 -0.00013 0.00015 1.96236 A7 1.79179 0.00048 0.00135 -0.00091 0.00044 1.79223 A8 1.79196 0.00041 0.00174 -0.00180 -0.00006 1.79191 A9 1.87046 0.00003 0.00094 -0.00122 -0.00028 1.87018 A10 1.90358 0.00000 0.00051 0.00015 0.00067 1.90424 A11 1.93056 0.00002 -0.00064 0.00059 -0.00005 1.93051 A12 1.91808 0.00024 0.00013 0.00128 0.00140 1.91948 A13 1.91155 -0.00034 -0.00071 -0.00090 -0.00161 1.90994 A14 1.92874 0.00006 -0.00020 0.00009 -0.00011 1.92863 A15 1.94629 -0.00025 0.00024 -0.00161 -0.00136 1.94493 A16 1.97861 0.00026 0.00101 -0.00041 0.00060 1.97921 A17 1.85153 0.00001 -0.00049 0.00101 0.00052 1.85204 A18 1.91816 0.00002 0.00033 -0.00035 -0.00002 1.91814 A19 1.89527 0.00003 -0.00077 0.00074 -0.00002 1.89525 A20 1.86950 -0.00007 -0.00047 0.00083 0.00036 1.86986 A21 1.95371 0.00053 0.00046 0.00071 0.00117 1.95488 A22 1.88870 -0.00009 -0.00038 0.00069 0.00032 1.88901 A23 1.87419 -0.00026 -0.00004 -0.00068 -0.00072 1.87347 A24 1.89687 -0.00013 0.00028 -0.00069 -0.00040 1.89646 A25 1.94313 -0.00015 -0.00018 -0.00043 -0.00061 1.94252 A26 1.90609 0.00010 -0.00017 0.00044 0.00027 1.90635 A27 2.14647 -0.00013 0.00018 -0.00092 -0.00074 2.14574 A28 2.10948 -0.00000 -0.00010 0.00037 0.00027 2.10975 A29 2.02723 0.00013 -0.00008 0.00054 0.00046 2.02769 A30 1.92931 -0.00014 0.00021 -0.00118 -0.00098 1.92833 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91762 0.00004 -0.00009 0.00047 0.00038 1.91800 A33 1.89896 0.00007 0.00001 0.00014 0.00015 1.89911 A34 1.89527 0.00006 0.00006 0.00028 0.00034 1.89561 A35 1.88932 0.00002 -0.00017 0.00053 0.00036 1.88969 A36 1.97882 -0.00003 -0.00047 0.00068 0.00021 1.97903 A37 2.10604 0.00012 0.00012 0.00022 0.00034 2.10639 A38 2.19768 -0.00009 0.00031 -0.00081 -0.00050 2.19718 A39 2.08151 -0.00009 0.00005 -0.00048 -0.00043 2.08108 A40 2.04002 0.00016 -0.00014 0.00083 0.00069 2.04071 A41 2.16165 -0.00006 0.00009 -0.00035 -0.00026 2.16140 A42 2.13364 -0.00006 0.00005 -0.00035 -0.00030 2.13333 A43 2.05970 -0.00008 -0.00006 -0.00028 -0.00034 2.05936 A44 2.08982 0.00014 0.00001 0.00063 0.00065 2.09047 A45 1.99876 -0.00004 0.00000 -0.00013 -0.00013 1.99864 A46 2.07760 -0.00008 0.00063 -0.00140 -0.00077 2.07683 A47 2.20682 0.00012 -0.00063 0.00153 0.00090 2.20772 A48 2.04634 0.00000 -0.00002 0.00005 0.00004 2.04637 A49 2.11140 0.00001 0.00001 0.00004 0.00005 2.11145 A50 2.12545 -0.00001 0.00001 -0.00009 -0.00008 2.12537 A51 2.06722 0.00001 -0.00005 0.00019 0.00014 2.06736 A52 2.12068 0.00001 0.00007 -0.00005 0.00002 2.12070 A53 2.09528 -0.00002 -0.00002 -0.00014 -0.00016 2.09512 A54 1.92945 -0.00001 -0.00096 0.00154 0.00057 1.93002 A55 2.14350 -0.00000 0.00010 -0.00011 -0.00002 2.14348 A56 2.21020 0.00001 0.00086 -0.00139 -0.00053 2.20967 A57 1.92723 -0.00007 -0.00012 0.00007 -0.00005 1.92718 A58 2.10419 0.00007 0.00019 -0.00008 0.00012 2.10431 A59 2.25175 0.00000 -0.00007 0.00001 -0.00007 2.25168 A60 2.06883 -0.00002 0.00006 -0.00016 -0.00010 2.06873 A61 2.08407 0.00004 -0.00007 0.00025 0.00018 2.08425 A62 2.13029 -0.00002 0.00000 -0.00009 -0.00008 2.13021 A63 2.12416 0.00010 -0.00074 0.00164 0.00091 2.12506 A64 2.08934 -0.00008 0.00051 -0.00117 -0.00066 2.08868 A65 2.06969 -0.00003 0.00023 -0.00048 -0.00025 2.06944 A66 2.00431 -0.00050 -0.00194 0.00174 -0.00019 2.00411 A67 2.12248 0.00027 0.00083 -0.00052 0.00031 2.12279 A68 2.15639 0.00023 0.00111 -0.00123 -0.00012 2.15627 A69 2.11114 0.00002 -0.00014 0.00029 0.00015 2.11129 A70 2.10062 -0.00003 0.00010 -0.00034 -0.00024 2.10038 A71 2.07141 0.00001 0.00004 0.00005 0.00009 2.07149 A72 2.11156 -0.00004 -0.00001 -0.00015 -0.00016 2.11140 A73 2.07553 -0.00005 0.00026 -0.00080 -0.00053 2.07500 A74 2.09609 0.00009 -0.00026 0.00095 0.00069 2.09678 A75 2.09228 0.00008 -0.00022 0.00067 0.00045 2.09273 A76 2.09769 0.00002 -0.00019 0.00055 0.00035 2.09804 A77 2.09321 -0.00011 0.00041 -0.00121 -0.00080 2.09241 A78 2.09187 0.00011 -0.00037 0.00109 0.00071 2.09259 A79 2.09872 -0.00002 0.00001 0.00000 0.00001 2.09873 A80 2.09259 -0.00010 0.00037 -0.00109 -0.00072 2.09187 A81 2.08982 -0.00015 0.00051 -0.00142 -0.00091 2.08892 A82 2.09610 0.00006 -0.00024 0.00060 0.00036 2.09646 A83 2.09726 0.00009 -0.00027 0.00082 0.00054 2.09781 A84 3.14150 -0.00001 -0.00003 0.00004 0.00001 3.14151 A85 3.14126 -0.00001 -0.00002 -0.00063 -0.00065 3.14061 D1 0.00667 0.00000 -0.00000 -0.00029 -0.00029 0.00638 D2 3.11199 -0.00000 -0.00130 0.00243 0.00113 3.11312 D3 -0.00448 0.00003 0.00052 0.00032 0.00084 -0.00364 D4 3.13215 0.00001 0.00027 -0.00000 0.00027 3.13242 D5 -2.79087 -0.00025 -0.00098 -0.00218 -0.00316 -2.79403 D6 -0.71521 0.00005 -0.00001 -0.00127 -0.00129 -0.71650 D7 1.40953 0.00013 -0.00033 -0.00069 -0.00102 1.40851 D8 3.11773 -0.00005 -0.00044 -0.00052 -0.00095 3.11678 D9 0.00059 -0.00012 -0.00104 -0.00304 -0.00408 -0.00348 D10 -0.99402 -0.00006 -0.00341 0.00442 0.00102 -0.99301 D11 1.09587 0.00004 -0.00302 0.00445 0.00143 1.09730 D12 -3.13177 -0.00004 -0.00344 0.00497 0.00153 -3.13024 D13 2.11725 0.00002 -0.00265 0.00754 0.00488 2.12214 D14 -2.07604 0.00012 -0.00227 0.00757 0.00530 -2.07074 D15 -0.02049 0.00005 -0.00269 0.00809 0.00540 -0.01509 D16 -0.00549 0.00011 0.00091 0.00295 0.00387 -0.00162 D17 -3.13782 0.00003 0.00091 -0.00004 0.00087 -3.13695 D18 -3.11936 0.00002 0.00022 0.00009 0.00031 -3.11905 D19 0.03149 -0.00006 0.00022 -0.00290 -0.00269 0.02881 D20 -0.00688 -0.00003 -0.00052 0.00017 -0.00035 -0.00722 D21 -3.10994 -0.00003 0.00086 -0.00275 -0.00188 -3.11183 D22 0.00337 0.00005 0.00096 0.00008 0.00103 0.00441 D23 -3.13368 0.00002 0.00037 -0.00021 0.00017 -3.13351 D24 0.00451 0.00009 0.00086 0.00225 0.00312 0.00763 D25 -3.14066 0.00003 0.00042 0.00031 0.00073 -3.13993 D26 0.00765 -0.00004 -0.00035 -0.00147 -0.00182 0.00584 D27 3.13955 0.00004 -0.00035 0.00167 0.00133 3.14087 D28 -0.00770 -0.00003 -0.00035 -0.00056 -0.00091 -0.00860 D29 3.13755 0.00003 0.00011 0.00142 0.00153 3.13908 D30 -0.92069 0.00002 -0.00704 -0.00214 -0.00918 -0.92987 D31 1.25528 0.00004 -0.00562 -0.00421 -0.00982 1.24546 D32 -2.98113 0.00011 -0.00595 -0.00278 -0.00873 -2.98986 D33 -2.98695 -0.00013 -0.00827 -0.00232 -0.01059 -2.99754 D34 -0.81098 -0.00011 -0.00685 -0.00438 -0.01123 -0.82221 D35 1.23579 -0.00004 -0.00719 -0.00295 -0.01014 1.22565 D36 1.17429 -0.00014 -0.00765 -0.00266 -0.01031 1.16398 D37 -2.93293 -0.00011 -0.00623 -0.00472 -0.01095 -2.94388 D38 -0.88615 -0.00005 -0.00656 -0.00329 -0.00986 -0.89601 D39 1.14398 0.00009 0.00337 0.00177 0.00514 1.14911 D40 -0.94111 -0.00003 0.00336 0.00092 0.00429 -0.93683 D41 -3.04124 0.00003 0.00350 0.00109 0.00459 -3.03665 D42 -3.09350 0.00027 0.00488 0.00111 0.00600 -3.08750 D43 1.10460 0.00015 0.00488 0.00027 0.00515 1.10974 D44 -0.99553 0.00020 0.00502 0.00043 0.00545 -0.99007 D45 -0.98186 0.00004 0.00395 0.00088 0.00483 -0.97703 D46 -3.06695 -0.00009 0.00394 0.00004 0.00398 -3.06297 D47 1.11611 -0.00003 0.00409 0.00020 0.00429 1.12039 D48 -3.09393 -0.00023 -0.00723 -0.00204 -0.00928 -3.10321 D49 0.05117 -0.00016 -0.00773 0.00093 -0.00681 0.04436 D50 1.13144 -0.00007 -0.00757 -0.00035 -0.00792 1.12352 D51 -2.00665 -0.00000 -0.00807 0.00263 -0.00545 -2.01210 D52 -0.98408 -0.00018 -0.00714 -0.00140 -0.00854 -0.99262 D53 2.16102 -0.00011 -0.00764 0.00157 -0.00607 2.15495 D54 1.12594 0.00009 0.00268 -0.00108 0.00160 1.12754 D55 -0.97975 0.00012 0.00254 -0.00034 0.00220 -0.97755 D56 -3.06580 0.00010 0.00282 -0.00118 0.00164 -3.06416 D57 -1.08348 -0.00008 0.00093 0.00091 0.00184 -1.08164 D58 3.09401 -0.00005 0.00079 0.00165 0.00244 3.09645 D59 1.00796 -0.00007 0.00107 0.00082 0.00188 1.00984 D60 -3.12327 -0.00002 0.00175 -0.00031 0.00143 -3.12183 D61 1.05423 0.00001 0.00161 0.00042 0.00203 1.05626 D62 -1.03182 -0.00001 0.00189 -0.00041 0.00148 -1.03034 D63 1.96255 0.00009 0.00134 -0.00094 0.00040 1.96295 D64 -1.22016 0.00009 -0.00015 0.00218 0.00204 -1.21812 D65 -2.12953 -0.00003 0.00269 -0.00365 -0.00096 -2.13050 D66 0.97094 -0.00003 0.00120 -0.00053 0.00067 0.97162 D67 -0.07369 -0.00003 0.00168 -0.00248 -0.00080 -0.07449 D68 3.02679 -0.00003 0.00020 0.00064 0.00084 3.02762 D69 -0.00075 -0.00007 -0.00039 0.00044 0.00005 -0.00070 D70 3.14110 0.00002 -0.00018 0.00113 0.00095 -3.14114 D71 3.13749 -0.00014 0.00009 -0.00240 -0.00231 3.13518 D72 -0.00385 -0.00004 0.00030 -0.00171 -0.00141 -0.00526 D73 -3.14127 -0.00002 0.00012 -0.00111 -0.00099 3.14092 D74 0.00793 -0.00005 -0.00046 -0.00058 -0.00104 0.00689 D75 0.00360 0.00004 -0.00035 0.00167 0.00132 0.00492 D76 -3.13038 0.00001 -0.00093 0.00219 0.00127 -3.12911 D77 -3.13993 0.00010 0.00017 0.00126 0.00143 -3.13850 D78 0.00219 0.00008 0.00019 0.00081 0.00100 0.00319 D79 0.00141 0.00001 -0.00003 0.00059 0.00055 0.00196 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00100 -0.00002 0.00014 -0.00055 -0.00040 -0.00141 D82 -3.14098 -0.00002 -0.00007 -0.00040 -0.00047 -3.14145 D83 3.13285 0.00002 0.00073 -0.00108 -0.00036 3.13249 D84 -0.00712 0.00001 0.00051 -0.00094 -0.00043 -0.00755 D85 0.00175 -0.00005 -0.00094 -0.00030 -0.00123 0.00052 D86 -3.13435 -0.00003 -0.00066 0.00006 -0.00060 -3.13495 D87 3.13840 -0.00001 -0.00030 0.00001 -0.00029 3.13811 D88 0.00231 0.00000 -0.00002 0.00036 0.00033 0.00264 D89 -3.05155 -0.00001 0.00106 -0.00274 -0.00168 -3.05323 D90 0.09035 -0.00000 0.00125 -0.00284 -0.00159 0.08876 D91 0.09518 -0.00004 0.00040 -0.00306 -0.00266 0.09252 D92 -3.04610 -0.00004 0.00058 -0.00315 -0.00257 -3.04867 D93 3.14159 0.00001 0.00021 -0.00019 0.00003 -3.14157 D94 0.00148 0.00002 -0.00020 0.00067 0.00047 0.00195 D95 -0.00054 0.00003 0.00019 0.00027 0.00046 -0.00008 D96 -3.14065 0.00004 -0.00022 0.00113 0.00090 -3.13975 D97 3.14142 -0.00000 -0.00027 0.00018 -0.00009 3.14132 D98 -0.00167 -0.00002 0.00015 -0.00068 -0.00054 -0.00221 D99 -0.00177 0.00000 -0.00006 0.00004 -0.00002 -0.00179 D100 3.13833 -0.00001 0.00036 -0.00082 -0.00047 3.13786 D101 -3.13695 0.00000 0.00013 -0.00008 0.00004 -3.13690 D102 0.01119 -0.00000 0.00002 0.00003 0.00005 0.01125 D103 0.00434 -0.00000 -0.00006 0.00001 -0.00005 0.00429 D104 -3.13070 -0.00001 -0.00017 0.00013 -0.00004 -3.13074 D105 3.13799 -0.00000 -0.00010 -0.00000 -0.00010 3.13789 D106 -0.00156 -0.00000 -0.00003 -0.00010 -0.00014 -0.00170 D107 -0.00330 0.00000 0.00009 -0.00009 -0.00001 -0.00331 D108 3.14033 0.00000 0.00015 -0.00020 -0.00005 3.14028 D109 -0.00248 0.00000 -0.00000 0.00007 0.00007 -0.00241 D110 -3.14072 -0.00000 -0.00007 0.00009 0.00002 -3.14070 D111 3.13268 0.00000 0.00010 -0.00005 0.00006 3.13273 D112 -0.00557 0.00000 0.00003 -0.00002 0.00001 -0.00555 D113 0.00042 0.00000 -0.00005 0.00010 0.00004 0.00046 D114 -3.13994 0.00000 0.00008 -0.00012 -0.00005 -3.13999 D115 3.13995 -0.00000 -0.00012 0.00020 0.00008 3.14003 D116 -0.00041 -0.00000 0.00001 -0.00002 -0.00001 -0.00042 D117 -0.00050 0.00000 0.00004 -0.00006 -0.00003 -0.00052 D118 -3.14090 -0.00000 -0.00014 0.00014 0.00000 -3.14090 D119 3.13776 0.00000 0.00011 -0.00009 0.00002 3.13777 D120 -0.00265 0.00000 -0.00007 0.00012 0.00005 -0.00260 D121 0.00152 -0.00000 -0.00001 -0.00002 -0.00003 0.00149 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14130 -0.00000 -0.00014 0.00020 0.00007 -3.14124 D124 -0.00090 0.00000 0.00003 -0.00000 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000526 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.057023 0.000006 NO RMS Displacement 0.014524 0.000004 NO Predicted change in Energy=-1.231695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765382 -1.773186 2.581573 2 9 0 -3.581170 -1.130052 1.745815 3 9 0 -7.043863 -1.131623 -1.428043 4 8 0 -0.876887 0.267503 -1.275871 5 7 0 -2.120007 2.067096 0.707705 6 7 0 1.550414 -1.022465 0.246113 7 7 0 -1.790341 2.771877 -0.411005 8 7 0 -3.454170 3.815216 0.713962 9 7 0 8.659397 1.007547 -1.663658 10 6 0 -1.571516 -0.218502 -0.141998 11 6 0 -0.894127 -1.575726 0.270075 12 6 0 -1.442024 0.812949 1.015127 13 6 0 -3.055500 -0.467587 -0.480031 14 6 0 -0.820803 -2.551697 -0.918530 15 6 0 0.479583 -1.401097 0.878355 16 6 0 -3.987403 -0.907015 0.465481 17 6 0 -3.540582 -0.266222 -1.778355 18 6 0 2.665767 -0.992194 1.066597 19 6 0 -5.326242 -1.137490 0.181807 20 6 0 -4.876627 -0.483515 -2.115414 21 6 0 -3.111374 2.706083 1.358662 22 6 0 2.427325 -1.367904 2.367539 23 6 0 -5.747292 -0.915640 -1.123635 24 6 0 3.959512 -0.571988 0.498507 25 6 0 -2.622650 3.804272 -0.360891 26 6 0 5.148631 -0.619584 1.249470 27 6 0 4.019887 -0.108838 -0.828109 28 6 0 6.356870 -0.214717 0.699974 29 6 0 5.223408 0.297858 -1.389057 30 6 0 6.403387 0.248704 -0.627226 31 6 0 7.647537 0.666713 -1.198981 32 1 0 -1.534454 -2.012700 1.040795 33 1 0 -0.383520 1.027194 1.175261 34 1 0 -1.873706 0.428309 1.938074 35 1 0 -0.171572 -2.153958 -1.699540 36 1 0 -1.814390 -2.723031 -1.339675 37 1 0 -0.418866 -3.512684 -0.586552 38 1 0 -1.061130 1.225842 -1.344986 39 1 0 -2.841136 0.062792 -2.537024 40 1 0 -6.008804 -1.476133 0.951390 41 1 0 -5.239433 -0.324066 -3.124142 42 1 0 -3.539010 2.338210 2.280456 43 1 0 3.117324 -1.423646 3.196313 44 1 0 -2.620992 4.571342 -1.122787 45 1 0 5.136861 -0.981240 2.271686 46 1 0 3.107805 -0.071212 -1.411297 47 1 0 7.265924 -0.257352 1.289560 48 1 0 5.256173 0.654373 -2.412711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.472653 0.000000 3 F 8.801871 4.697193 0.000000 4 O 4.662760 4.289160 6.325528 0.000000 5 N 5.156028 3.665301 6.248006 2.952703 0.000000 6 N 2.575700 5.347321 8.756501 3.142013 4.819798 7 N 6.012058 4.804580 6.623532 2.802549 1.362684 8 N 7.247264 5.053368 6.476519 4.815402 2.199080 9 N 9.384558 12.885081 15.850045 9.572813 11.087901 10 C 3.911006 2.904044 5.695111 1.415760 2.499360 11 C 2.852365 3.097843 6.395317 2.405771 3.868392 12 C 3.743593 2.980789 6.413349 2.421892 1.458442 13 C 5.067262 2.381088 4.152916 2.433120 2.951353 14 C 3.920814 4.091385 6.403334 2.842310 5.066145 15 C 1.766659 4.161209 7.873647 3.043834 4.337667 16 C 5.274188 1.361626 3.602476 3.753279 3.520110 17 C 6.310406 3.628722 3.625550 2.762720 3.693629 18 C 2.552757 6.285266 10.025946 4.429942 5.691370 19 C 6.578059 2.343385 2.354118 4.888311 4.563539 20 C 7.453670 4.123749 2.364199 4.155331 4.698358 21 C 6.048851 3.884138 6.161021 4.228519 1.347167 22 C 1.723983 6.045256 10.206159 5.183320 5.935698 23 C 7.541808 3.601638 1.349225 5.014364 5.040607 24 C 3.998063 7.663491 11.184769 5.219571 6.630919 25 C 7.158554 5.450186 6.711855 4.048903 2.100554 26 C 4.724211 8.758788 12.493526 6.593265 7.768196 27 C 4.998779 8.089749 11.127110 4.931584 6.692662 28 C 6.101965 10.034752 13.599589 7.514236 8.778620 29 C 6.318950 9.454467 12.350339 6.101420 7.839155 30 C 6.794964 10.354887 13.541608 7.309138 8.816850 31 C 8.222515 11.746661 14.802828 8.534113 10.049947 32 H 2.778598 2.337769 6.101233 3.316423 4.135040 33 H 3.337636 3.899257 7.469796 2.613157 2.077352 34 H 3.496492 2.319673 6.363541 3.368820 2.064000 35 H 4.398953 4.954211 6.953220 2.557427 5.235315 36 H 4.788905 3.896067 5.466971 3.134689 5.218284 37 H 3.803329 4.595328 7.090003 3.869723 5.975193 38 H 5.267654 4.631834 6.430990 0.978333 2.458143 39 H 6.525168 4.507021 4.507703 2.343221 3.881433 40 H 6.973904 2.577652 2.617582 5.859823 5.266555 41 H 8.409098 5.207296 2.604778 4.774711 5.489219 42 H 5.960037 3.509481 6.170632 4.901244 2.135561 43 H 2.455955 6.860026 11.167796 6.230099 6.768167 44 H 8.089675 6.454201 7.223488 4.646328 3.142122 45 H 4.453430 8.735144 12.731090 7.092932 8.024994 46 H 4.932208 7.472007 10.206915 4.001354 6.032624 47 H 6.798830 10.891704 14.591769 8.553495 9.686966 48 H 7.141646 9.928551 12.467968 6.249520 8.132700 6 7 8 9 10 6 N 0.000000 7 N 5.097988 0.000000 8 N 6.976239 2.263281 0.000000 9 N 7.635824 10.671411 12.659960 0.000000 10 C 3.247065 3.010418 4.532984 10.415863 0.000000 11 C 2.506482 4.490959 5.984406 10.083771 1.571851 12 C 3.593719 2.447973 3.626712 10.452390 1.555506 13 C 4.695703 3.478436 4.463963 11.866583 1.542245 14 C 3.052477 5.434889 7.080765 10.153700 2.571064 15 C 1.299912 4.922267 6.535393 8.897907 2.578111 16 C 5.543362 4.373734 4.758733 12.966893 2.584490 17 C 5.530698 3.763380 4.783017 12.266830 2.560695 18 C 1.384963 6.017344 7.790326 6.883084 4.473686 19 C 6.877919 5.304449 5.321386 14.269023 3.879092 20 C 6.868343 4.798723 5.339273 13.625391 3.858544 21 C 6.072241 2.209340 1.327902 12.270717 3.629923 22 C 2.321367 6.530451 8.011931 7.793076 4.858974 23 C 7.425910 5.455555 5.569216 14.544516 4.345885 24 C 2.463815 6.713379 8.617231 5.409141 5.579200 25 C 6.409392 1.327061 1.358991 11.696300 4.163593 26 C 3.757154 7.899906 9.693422 4.843485 6.874404 27 C 2.843759 6.498557 8.581243 4.844533 5.634409 28 C 4.894943 8.748203 10.606464 3.518852 7.972969 29 C 4.231775 7.501334 9.596607 3.519245 6.927681 30 C 5.092145 8.576149 10.568360 2.596076 8.003300 31 C 6.489724 9.701863 11.697022 1.164454 9.321574 32 H 3.335940 5.006533 6.144651 10.970440 2.149307 33 H 2.967242 2.745779 4.173099 9.478090 2.167548 34 H 4.085594 3.319252 3.932869 11.146939 2.199178 35 H 2.833915 5.342713 7.227135 9.379893 2.851625 36 H 4.090056 5.572882 7.046629 11.123057 2.786769 37 H 3.282162 6.434863 8.037570 10.198407 3.518219 38 H 3.795609 1.947894 4.082986 9.728198 1.947769 39 H 5.311247 3.600453 5.002540 11.572276 2.725291 40 H 7.605591 6.139800 5.880553 15.105074 4.739901 41 H 7.612385 5.370494 5.920462 14.038649 4.728419 42 H 6.429225 3.238808 2.154681 12.889058 4.034364 43 H 3.364495 7.395967 8.763120 7.761739 5.880638 44 H 7.110921 2.105870 2.153964 11.842311 5.000595 45 H 4.119131 8.322790 9.961843 5.643621 7.170073 46 H 2.465230 5.751136 7.917106 5.661058 4.850655 47 H 5.860139 9.699695 11.482053 3.501890 8.952720 48 H 4.859401 7.625221 9.779422 3.502534 7.248129 11 12 13 14 15 11 C 0.000000 12 C 2.561457 0.000000 13 C 2.542079 2.545305 0.000000 14 C 1.539700 3.930113 3.087016 0.000000 15 C 1.512474 2.934839 3.900444 2.498735 0.000000 16 C 3.170759 3.120791 1.398403 3.827247 4.513152 17 C 3.593687 3.656787 1.400534 3.655118 4.950532 18 C 3.694293 4.487220 5.949804 4.304527 2.232048 19 C 4.454602 4.425583 2.458265 4.848680 5.853398 20 C 4.769044 4.824686 2.447699 4.707400 6.204320 21 C 4.943187 2.547293 3.668255 6.170621 5.476732 22 C 3.933775 4.642952 6.243444 4.769691 2.452034 23 C 5.092283 5.108586 2.803698 5.195098 6.558780 24 C 4.961601 5.600138 7.083702 5.364574 3.597446 25 C 5.685973 3.497901 4.295385 6.629929 6.185099 26 C 6.195834 6.748615 8.385825 6.638331 4.748527 27 C 5.244550 5.837781 7.093023 5.422916 4.137114 28 C 7.390136 7.872621 9.489419 7.720105 5.998485 29 C 6.609635 7.104463 8.363764 6.698795 5.525530 30 C 7.575448 8.035308 9.487112 7.753453 6.330883 31 C 8.952468 9.356483 10.786961 9.063642 7.744077 32 H 1.093149 2.827277 2.648371 2.153781 2.111111 33 H 2.802726 1.091775 3.480494 4.169369 2.594166 34 H 2.785310 1.089096 2.836635 4.260191 3.163495 35 H 2.176193 4.217345 3.556415 1.090722 2.763393 36 H 2.180479 4.264611 2.714106 1.092672 3.453907 37 H 2.170597 4.724758 4.029367 1.093279 2.722492 38 H 3.238069 2.426045 2.755606 3.809123 3.770656 39 H 3.788850 3.890761 2.135058 3.679242 4.983468 40 H 5.160817 5.108761 3.433385 5.618611 6.489232 41 H 5.654117 5.731201 3.432416 5.417688 7.063081 42 H 5.133803 2.885278 3.965674 6.444637 5.665456 43 H 4.967669 5.526987 7.247987 5.806313 3.511569 44 H 6.535179 4.481758 5.098308 7.349836 7.020552 45 H 6.382216 6.933959 8.657399 6.938125 4.879333 46 H 4.594130 5.231655 6.245855 4.672215 3.730771 47 H 8.328499 8.777768 10.474132 8.691078 6.894321 48 H 7.070846 7.526025 8.606855 7.031436 6.154013 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.680813 6.865825 0.000000 19 C 1.387833 2.791043 8.042150 0.000000 20 C 2.762443 1.394934 8.201930 2.430444 0.000000 21 C 3.823568 4.342774 6.865706 4.589519 5.035757 22 C 6.706636 7.349697 1.374941 8.059052 8.615493 23 C 2.371197 2.391646 8.693822 1.389488 1.388674 24 C 7.954042 7.844043 1.474135 9.308347 9.215083 25 C 4.974099 4.406895 7.280876 5.659059 5.152075 26 C 9.174114 9.208421 2.517319 10.541874 10.575763 27 C 8.150286 7.621577 2.490757 9.456648 8.996972 28 C 10.370064 10.203152 3.789871 11.730947 11.584045 29 C 9.472595 8.790748 3.773062 10.762107 10.156221 30 C 10.511813 10.023611 4.287035 11.838930 11.401297 31 C 11.858283 11.241888 5.718640 13.171206 12.610216 32 H 2.751451 3.875866 4.322494 3.985161 4.844603 33 H 4.151255 4.512628 3.658947 5.486648 5.770510 34 H 2.901608 4.131911 4.835713 4.178062 5.126375 35 H 4.561003 3.862640 4.129370 5.580618 5.010077 36 H 3.358346 3.034483 5.371941 4.142698 3.872273 37 H 4.542107 4.658864 4.312857 5.505838 5.602224 38 H 4.048449 2.926046 4.962376 5.109561 4.251291 39 H 3.357006 1.083076 6.665212 3.874077 2.149286 40 H 2.155474 3.873953 8.688824 1.082972 3.416490 41 H 3.846141 2.168083 8.972228 3.405656 1.083783 42 H 3.745220 4.822552 7.145929 4.436104 5.392125 43 H 7.628990 8.391344 2.219402 8.970113 9.643730 44 H 5.865327 4.967639 7.980987 6.450667 5.623591 45 H 9.301616 9.602712 2.749302 10.670920 10.943688 46 H 7.386666 6.661367 2.680217 8.649166 8.026015 47 H 11.302147 11.233554 4.663812 12.671401 12.612951 48 H 9.806406 8.867513 4.639716 11.042182 10.200823 21 22 23 24 25 21 C 0.000000 22 C 6.949273 0.000000 23 C 5.121204 8.900404 0.000000 24 C 7.841113 2.544476 9.847410 0.000000 25 C 2.098031 7.726447 5.711632 7.950791 0.000000 26 C 8.905037 3.035716 11.155287 1.407201 9.086065 27 C 7.972493 3.785983 9.804900 1.406437 7.723602 28 C 9.930387 4.421757 12.260815 2.432192 9.894922 29 C 9.100445 4.970398 11.040801 2.432481 8.655211 30 C 10.025625 5.233652 12.216429 2.813065 9.704759 31 C 11.245210 6.641562 13.488179 4.244688 10.771416 32 H 4.985442 4.227494 4.861718 5.705558 6.081616 33 H 3.208347 3.880576 6.150575 4.677319 3.884022 34 H 2.656274 4.680779 5.117121 6.090927 4.152503 35 H 6.450971 4.890120 5.740536 4.939624 6.580294 36 H 6.199877 5.794131 4.333712 6.429918 6.649586 37 H 7.050285 4.628989 5.951909 5.384723 7.644961 38 H 3.701936 5.716614 5.157040 5.642474 3.170976 39 H 4.715547 7.338821 3.376499 7.474370 4.333816 40 H 5.104107 8.554850 2.165241 10.019477 6.408651 41 H 5.814290 9.488273 2.147070 9.889673 5.614827 42 H 1.080698 7.024245 5.201142 8.238473 3.156861 43 H 7.695992 1.079848 9.874281 2.951738 8.540030 44 H 3.142810 8.540639 6.315119 8.507965 1.081149 45 H 9.080933 2.738664 11.401635 2.167440 9.489025 46 H 7.352838 4.052662 8.899919 2.150241 6.997202 47 H 10.792360 5.080099 13.251439 3.414252 10.816869 48 H 9.404712 5.911241 11.189410 3.414745 8.729700 26 27 28 29 30 26 C 0.000000 27 C 2.418938 0.000000 28 C 1.387697 2.794233 0.000000 29 C 2.794480 1.388714 2.431363 0.000000 30 C 2.418744 2.418525 1.406550 1.405402 0.000000 31 C 3.727466 3.728118 2.459425 2.459387 1.431623 32 H 6.829931 6.161835 8.100734 7.543975 8.420545 33 H 5.772529 4.969312 6.870306 6.208486 7.065205 34 H 7.133406 6.532591 8.347979 7.839378 8.667370 35 H 6.273398 4.744495 7.220725 5.934105 7.081859 36 H 7.720870 6.413618 8.787565 7.658904 8.767592 37 H 6.537434 5.598844 7.644759 6.855618 7.790561 38 H 6.978390 5.278756 7.828397 6.352835 7.562341 39 H 8.867894 7.072728 9.754920 8.149229 9.441562 40 H 11.194235 10.276710 12.432388 11.609794 12.630502 41 H 11.275092 9.542175 12.211063 10.623951 11.921322 42 H 9.235074 8.531598 10.341364 9.716395 10.567494 43 H 2.926247 4.328893 4.264725 5.331490 5.311724 44 H 9.640558 8.129711 10.335899 8.936899 10.018493 45 H 1.084370 3.408437 2.132195 3.878740 3.394192 46 H 3.397848 1.083245 3.877433 2.147669 3.402643 47 H 2.148429 3.878573 1.084347 3.413960 2.161973 48 H 3.878930 2.149850 3.414039 1.084455 2.160700 31 32 33 34 35 31 C 0.000000 32 H 9.823686 0.000000 33 H 8.382413 3.253257 0.000000 34 H 10.027563 2.622733 1.777976 0.000000 35 H 8.327377 3.063795 4.292916 4.774683 0.000000 36 H 10.051777 2.499915 4.736716 4.547318 1.775444 37 H 9.105454 2.478457 4.869880 4.901196 1.773706 38 H 8.727819 4.050202 2.617301 3.474884 3.512843 39 H 10.590908 4.337727 4.555327 4.593040 3.569584 40 H 13.989694 4.507295 6.161216 4.658270 6.446717 41 H 13.067589 5.824522 6.625002 6.125375 5.573258 42 H 11.833817 4.948274 3.591286 2.556987 6.881829 43 H 6.649138 5.160647 4.727280 5.470218 5.943026 44 H 10.986110 7.015074 4.779988 5.205000 7.180665 45 H 4.589637 6.861884 5.975831 7.158644 6.732410 46 H 4.604213 5.597562 4.481755 6.023559 3.895539 47 H 2.681857 8.977181 7.757391 9.188228 8.237000 48 H 2.681775 8.071716 6.694675 8.355573 6.152702 36 37 38 39 40 36 H 0.000000 37 H 1.771506 0.000000 38 H 4.020078 4.841627 0.000000 39 H 3.201353 4.738751 2.437634 0.000000 40 H 4.939316 6.144934 6.087158 4.956959 0.000000 41 H 4.546457 6.312251 4.798523 2.499239 4.304550 42 H 6.457230 7.224126 4.530020 5.373329 4.734502 43 H 6.825349 5.583797 6.715851 8.401422 9.398332 44 H 7.342038 8.395736 3.697961 4.730280 7.235429 45 H 8.024690 6.741204 7.507770 9.373479 11.234498 46 H 5.591536 4.996133 4.366550 6.055998 9.522009 47 H 9.769573 8.554121 8.858923 10.811932 13.334849 48 H 7.908927 7.273602 6.432334 8.119841 11.948051 41 42 43 44 45 41 H 0.000000 42 H 6.260098 0.000000 43 H 10.535303 7.700463 0.000000 44 H 5.901413 4.172733 9.355360 0.000000 45 H 11.713851 9.289218 2.264771 10.126099 0.000000 46 H 8.524913 7.975870 4.802004 7.379407 4.302277 47 H 13.261567 11.156407 4.712412 11.264404 2.453873 48 H 10.565094 10.110211 6.352479 8.891359 4.963168 46 47 48 46 H 0.000000 47 H 4.961777 0.000000 48 H 2.478868 4.310122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688903 0.0621637 0.0589689 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8590702599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000949 -0.000973 -0.001977 Rot= 1.000000 -0.000026 0.000059 -0.000059 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2281 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3407 3191. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319256 A.U. after 9 cycles NFock= 9 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 0.000036859 0.000011378 -0.000094250 2 9 -0.000032284 0.000017241 0.000025391 3 9 0.000046892 0.000022721 0.000014826 4 8 -0.000020057 0.000211611 -0.000018965 5 7 0.000021144 -0.000004677 0.000128264 6 7 -0.000059891 -0.000070825 0.000077695 7 7 -0.000346070 0.000005959 -0.000120086 8 7 0.000326189 -0.000258533 -0.000087885 9 7 0.000010555 -0.000015231 -0.000005133 10 6 -0.000008231 0.000055244 0.000025143 11 6 0.000010744 -0.000100774 0.000035841 12 6 0.000061502 0.000032371 0.000134311 13 6 -0.000046129 0.000000697 -0.000065382 14 6 -0.000005235 -0.000120454 -0.000081584 15 6 -0.000120659 0.000068425 0.000072780 16 6 -0.000089910 -0.000015958 0.000029049 17 6 -0.000054874 0.000049961 -0.000036752 18 6 -0.000014851 -0.000028359 0.000104575 19 6 0.000092905 0.000010364 0.000092734 20 6 0.000009775 0.000000403 0.000013083 21 6 -0.000188842 -0.000292487 0.000345224 22 6 0.000111767 0.000022453 -0.000006117 23 6 -0.000047093 -0.000021742 -0.000080160 24 6 0.000082165 -0.000040041 0.000088620 25 6 0.000204245 0.000450281 -0.000327663 26 6 0.000068578 0.000016237 0.000038708 27 6 0.000059322 0.000088654 -0.000249123 28 6 -0.000041540 -0.000059873 0.000124223 29 6 -0.000071825 -0.000007720 -0.000022952 30 6 -0.000007968 0.000005664 -0.000074756 31 6 -0.000080329 0.000021135 0.000028132 32 1 0.000063449 0.000007639 -0.000035561 33 1 0.000004061 0.000017350 0.000043319 34 1 -0.000020281 -0.000009645 -0.000046897 35 1 -0.000006028 -0.000009740 0.000011130 36 1 0.000054232 -0.000029751 0.000002505 37 1 -0.000011978 0.000012934 -0.000021122 38 1 -0.000045118 -0.000022590 -0.000058408 39 1 -0.000005803 0.000019712 0.000016527 40 1 -0.000017183 -0.000009401 0.000004879 41 1 -0.000013794 0.000004614 -0.000021962 42 1 -0.000007191 -0.000060438 0.000010994 43 1 0.000048073 -0.000014761 0.000005870 44 1 0.000011718 0.000016268 -0.000047421 45 1 0.000000072 0.000007058 0.000019186 46 1 0.000061190 0.000015970 0.000012031 47 1 -0.000000318 -0.000013570 0.000037122 48 1 -0.000021955 0.000014226 -0.000039986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450281 RMS 0.000096267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421460 RMS 0.000075551 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.94D-06 DEPred=-1.23D-05 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 6.2449D-01 1.2533D-01 Trust test= 7.26D-01 RLast= 4.18D-02 DXMaxT set to 3.71D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00327 0.00598 0.00683 0.00733 Eigenvalues --- 0.00946 0.01086 0.01166 0.01453 0.01565 Eigenvalues --- 0.01589 0.01642 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02414 0.02449 Eigenvalues --- 0.02496 0.02695 0.02937 0.03778 0.04743 Eigenvalues --- 0.04909 0.05094 0.05468 0.05510 0.05600 Eigenvalues --- 0.05788 0.06578 0.07582 0.09321 0.12848 Eigenvalues --- 0.14475 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16048 0.16137 0.17015 Eigenvalues --- 0.17278 0.18842 0.18997 0.21850 0.22252 Eigenvalues --- 0.22543 0.22785 0.23159 0.23524 0.23704 Eigenvalues --- 0.24085 0.24454 0.24660 0.24866 0.24964 Eigenvalues --- 0.24992 0.25000 0.25000 0.25025 0.25396 Eigenvalues --- 0.25511 0.26831 0.27640 0.28406 0.28769 Eigenvalues --- 0.30046 0.31078 0.31814 0.33326 0.34419 Eigenvalues --- 0.34510 0.34548 0.34629 0.34857 0.35036 Eigenvalues --- 0.35299 0.35348 0.35436 0.35440 0.35531 Eigenvalues --- 0.35600 0.35630 0.35667 0.35863 0.35981 Eigenvalues --- 0.36161 0.38478 0.40572 0.41120 0.41781 Eigenvalues --- 0.42318 0.42370 0.43037 0.44639 0.45232 Eigenvalues --- 0.45726 0.46112 0.46496 0.46770 0.46997 Eigenvalues --- 0.47064 0.47559 0.47836 0.48463 0.50930 Eigenvalues --- 0.51390 0.52251 0.53735 0.54532 0.59196 Eigenvalues --- 0.60869 0.64393 1.25012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.91630514D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88819 0.31606 -0.00724 -0.13360 -0.00993 RFO-DIIS coefs: -0.05348 Iteration 1 RMS(Cart)= 0.00581494 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33850 -0.00001 -0.00041 0.00013 -0.00028 3.33822 R2 3.25786 0.00005 -0.00032 0.00038 0.00006 3.25792 R3 2.57310 0.00001 -0.00026 0.00021 -0.00006 2.57304 R4 2.54967 -0.00005 0.00043 -0.00037 0.00006 2.54973 R5 2.67540 0.00010 0.00030 -0.00007 0.00023 2.67563 R6 1.84878 -0.00001 0.00001 0.00004 0.00005 1.84883 R7 2.57510 0.00029 -0.00020 0.00055 0.00035 2.57545 R8 2.75606 -0.00010 0.00014 -0.00007 0.00007 2.75613 R9 2.54578 -0.00013 -0.00013 -0.00010 -0.00024 2.54554 R10 2.45648 0.00001 0.00030 -0.00022 0.00007 2.45655 R11 2.61720 0.00012 -0.00003 0.00008 0.00005 2.61725 R12 2.50778 -0.00011 0.00000 -0.00008 -0.00008 2.50770 R13 2.50937 0.00017 0.00013 0.00010 0.00023 2.50960 R14 2.56812 0.00012 0.00007 -0.00004 0.00003 2.56815 R15 2.20050 0.00001 0.00006 -0.00009 -0.00002 2.20048 R16 2.97037 0.00028 -0.00069 0.00112 0.00043 2.97079 R17 2.93948 -0.00006 -0.00029 0.00018 -0.00011 2.93937 R18 2.91442 0.00014 0.00003 0.00002 0.00005 2.91447 R19 2.90961 0.00016 -0.00002 0.00024 0.00021 2.90982 R20 2.85816 0.00011 -0.00007 0.00030 0.00023 2.85839 R21 2.06575 -0.00006 -0.00003 0.00001 -0.00002 2.06573 R22 2.06316 0.00001 0.00004 -0.00002 0.00002 2.06317 R23 2.05809 -0.00003 -0.00004 0.00005 0.00001 2.05810 R24 2.64260 0.00009 0.00012 -0.00000 0.00012 2.64272 R25 2.64663 0.00005 -0.00004 -0.00002 -0.00006 2.64657 R26 2.06117 -0.00002 0.00011 -0.00016 -0.00005 2.06111 R27 2.06485 -0.00005 -0.00005 0.00002 -0.00003 2.06482 R28 2.06600 -0.00002 -0.00000 -0.00001 -0.00001 2.06599 R29 2.62262 -0.00007 0.00009 -0.00012 -0.00004 2.62259 R30 2.63604 -0.00001 0.00008 -0.00003 0.00006 2.63610 R31 2.04672 -0.00001 -0.00002 0.00002 0.00000 2.04672 R32 2.59826 -0.00008 0.00010 -0.00015 -0.00005 2.59822 R33 2.78571 0.00007 -0.00008 0.00016 0.00008 2.78579 R34 2.62575 0.00007 -0.00013 0.00017 0.00004 2.62579 R35 2.04652 0.00002 -0.00001 0.00003 0.00001 2.04653 R36 2.62421 -0.00001 -0.00008 0.00002 -0.00006 2.62415 R37 2.04805 0.00003 -0.00003 0.00005 0.00001 2.04806 R38 2.04222 0.00003 -0.00007 0.00013 0.00006 2.04229 R39 2.04062 0.00004 -0.00003 0.00007 0.00004 2.04066 R40 2.65922 0.00002 0.00012 -0.00013 -0.00001 2.65922 R41 2.65778 0.00022 -0.00011 0.00025 0.00014 2.65792 R42 2.04308 0.00005 -0.00006 0.00015 0.00009 2.04317 R43 2.62237 -0.00011 0.00006 -0.00017 -0.00010 2.62226 R44 2.04916 0.00002 -0.00009 0.00014 0.00005 2.04921 R45 2.62429 -0.00011 0.00007 -0.00013 -0.00005 2.62423 R46 2.04704 -0.00006 0.00002 -0.00007 -0.00005 2.04699 R47 2.65799 0.00014 -0.00002 0.00011 0.00009 2.65809 R48 2.04912 0.00002 -0.00004 0.00008 0.00003 2.04915 R49 2.65583 0.00004 0.00003 -0.00004 -0.00000 2.65582 R50 2.04932 0.00004 -0.00006 0.00011 0.00005 2.04937 R51 2.70537 -0.00007 -0.00006 0.00004 -0.00002 2.70536 A1 1.55754 0.00012 0.00003 0.00027 0.00029 1.55783 A2 1.87596 0.00004 -0.00061 0.00075 0.00014 1.87610 A3 2.10057 -0.00002 -0.00019 0.00044 0.00025 2.10082 A4 1.90647 0.00007 0.00031 -0.00029 0.00001 1.90648 A5 2.27590 -0.00005 -0.00013 -0.00012 -0.00025 2.27565 A6 1.96236 0.00009 -0.00034 0.00052 0.00018 1.96254 A7 1.79223 0.00020 -0.00070 0.00132 0.00062 1.79284 A8 1.79191 0.00042 -0.00086 0.00186 0.00099 1.79290 A9 1.87018 0.00010 -0.00040 0.00087 0.00047 1.87065 A10 1.90424 -0.00003 -0.00042 0.00028 -0.00014 1.90410 A11 1.93051 -0.00005 0.00025 -0.00042 -0.00017 1.93034 A12 1.91948 -0.00008 -0.00035 0.00037 0.00002 1.91950 A13 1.90994 0.00008 0.00071 -0.00046 0.00025 1.91018 A14 1.92863 -0.00001 0.00019 -0.00059 -0.00040 1.92823 A15 1.94493 0.00011 0.00035 0.00004 0.00039 1.94532 A16 1.97921 -0.00002 -0.00044 0.00073 0.00029 1.97950 A17 1.85204 -0.00003 0.00005 -0.00012 -0.00007 1.85198 A18 1.91814 -0.00003 -0.00009 0.00018 0.00009 1.91823 A19 1.89525 -0.00002 0.00005 -0.00028 -0.00022 1.89502 A20 1.86986 -0.00002 0.00009 -0.00064 -0.00055 1.86931 A21 1.95488 -0.00017 -0.00046 0.00031 -0.00016 1.95472 A22 1.88901 0.00002 0.00003 -0.00004 -0.00000 1.88901 A23 1.87347 0.00008 0.00004 -0.00012 -0.00008 1.87339 A24 1.89646 0.00007 0.00020 0.00004 0.00024 1.89670 A25 1.94252 0.00003 0.00028 -0.00038 -0.00010 1.94242 A26 1.90635 -0.00002 -0.00010 0.00020 0.00010 1.90645 A27 2.14574 -0.00001 -0.00007 -0.00016 -0.00023 2.14551 A28 2.10975 0.00002 0.00010 0.00006 0.00015 2.10990 A29 2.02769 -0.00001 -0.00003 0.00011 0.00008 2.02777 A30 1.92833 -0.00000 0.00046 -0.00053 -0.00006 1.92827 A31 1.93224 0.00005 0.00003 0.00013 0.00016 1.93241 A32 1.91800 0.00000 -0.00012 0.00015 0.00003 1.91803 A33 1.89911 -0.00001 -0.00013 0.00013 -0.00000 1.89911 A34 1.89561 -0.00001 -0.00020 0.00015 -0.00005 1.89556 A35 1.88969 -0.00003 -0.00006 -0.00003 -0.00008 1.88960 A36 1.97903 -0.00014 0.00021 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2.14348 0.00011 -0.00004 0.00025 0.00021 2.14369 A56 2.20967 0.00019 -0.00029 0.00068 0.00039 2.21005 A57 1.92718 -0.00007 0.00001 -0.00025 -0.00023 1.92694 A58 2.10431 0.00006 -0.00020 0.00039 0.00019 2.10450 A59 2.25168 0.00001 0.00019 -0.00014 0.00005 2.25173 A60 2.06873 -0.00001 -0.00009 0.00002 -0.00007 2.06866 A61 2.08425 -0.00001 -0.00010 0.00008 -0.00002 2.08423 A62 2.13021 0.00002 0.00019 -0.00010 0.00009 2.13030 A63 2.12506 -0.00015 0.00006 -0.00026 -0.00020 2.12487 A64 2.08868 0.00011 0.00004 0.00012 0.00016 2.08884 A65 2.06944 0.00004 -0.00010 0.00014 0.00004 2.06948 A66 2.00411 -0.00039 0.00094 -0.00195 -0.00101 2.00310 A67 2.12279 0.00017 -0.00047 0.00091 0.00044 2.12323 A68 2.15627 0.00022 -0.00046 0.00104 0.00058 2.15685 A69 2.11129 -0.00003 0.00004 -0.00008 -0.00004 2.11126 A70 2.10038 0.00002 0.00008 -0.00005 0.00003 2.10041 A71 2.07149 0.00001 -0.00012 0.00013 0.00001 2.07150 A72 2.11140 -0.00002 0.00015 -0.00017 -0.00002 2.11138 A73 2.07500 0.00004 0.00017 -0.00009 0.00008 2.07508 A74 2.09678 -0.00002 -0.00033 0.00026 -0.00006 2.09672 A75 2.09273 -0.00002 -0.00006 0.00007 0.00001 2.09274 A76 2.09804 -0.00002 -0.00010 0.00003 -0.00007 2.09797 A77 2.09241 0.00005 0.00016 -0.00009 0.00006 2.09247 A78 2.09259 -0.00005 -0.00013 0.00009 -0.00004 2.09254 A79 2.09873 0.00000 -0.00004 0.00001 -0.00003 2.09870 A80 2.09187 0.00005 0.00017 -0.00009 0.00008 2.09195 A81 2.08892 0.00008 0.00009 -0.00004 0.00005 2.08896 A82 2.09646 -0.00003 0.00002 -0.00002 0.00001 2.09647 A83 2.09781 -0.00005 -0.00011 0.00006 -0.00005 2.09775 A84 3.14151 -0.00001 0.00006 -0.00050 -0.00044 3.14107 A85 3.14061 0.00004 0.00013 0.00103 0.00116 3.14178 D1 0.00638 0.00001 0.00009 0.00034 0.00042 0.00680 D2 3.11312 -0.00002 0.00011 -0.00098 -0.00087 3.11225 D3 -0.00364 -0.00001 -0.00042 0.00030 -0.00012 -0.00376 D4 3.13242 0.00001 -0.00023 0.00044 0.00021 3.13263 D5 -2.79403 0.00002 -0.00004 -0.00202 -0.00206 -2.79609 D6 -0.71650 -0.00004 -0.00092 -0.00093 -0.00185 -0.71835 D7 1.40851 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-0.00025 -0.00009 -0.00034 -3.14027 D26 0.00584 0.00004 0.00048 0.00020 0.00069 0.00652 D27 3.14087 -0.00002 -0.00022 -0.00008 -0.00030 3.14058 D28 -0.00860 0.00004 0.00031 0.00060 0.00091 -0.00769 D29 3.13908 -0.00004 -0.00039 -0.00044 -0.00083 3.13825 D30 -0.92987 0.00000 0.00374 0.00040 0.00414 -0.92573 D31 1.24546 0.00003 0.00355 0.00124 0.00479 1.25025 D32 -2.98986 -0.00002 0.00345 0.00078 0.00424 -2.98562 D33 -2.99754 0.00002 0.00467 -0.00065 0.00402 -2.99352 D34 -0.82221 0.00005 0.00448 0.00019 0.00467 -0.81754 D35 1.22565 0.00000 0.00439 -0.00026 0.00412 1.22977 D36 1.16398 0.00004 0.00420 0.00015 0.00435 1.16833 D37 -2.94388 0.00007 0.00401 0.00099 0.00500 -2.93887 D38 -0.89601 0.00002 0.00392 0.00053 0.00445 -0.89156 D39 1.14911 -0.00008 -0.00172 -0.00037 -0.00209 1.14703 D40 -0.93683 -0.00004 -0.00161 -0.00054 -0.00214 -0.93897 D41 -3.03665 -0.00008 -0.00179 -0.00057 -0.00236 -3.03901 D42 -3.08750 -0.00003 -0.00266 0.00107 -0.00159 -3.08909 D43 1.10974 0.00001 -0.00254 0.00090 -0.00164 1.10810 D44 -0.99007 -0.00003 -0.00272 0.00086 -0.00186 -0.99193 D45 -0.97703 0.00001 -0.00188 0.00035 -0.00153 -0.97856 D46 -3.06297 0.00005 -0.00177 0.00018 -0.00158 -3.06456 D47 1.12039 0.00001 -0.00195 0.00014 -0.00180 1.11859 D48 -3.10321 0.00009 -0.00123 0.00110 -0.00013 -3.10334 D49 0.04436 0.00006 -0.00118 0.00015 -0.00103 0.04333 D50 1.12352 -0.00005 -0.00133 0.00056 -0.00076 1.12276 D51 -2.01210 -0.00008 -0.00127 -0.00039 -0.00166 -2.01376 D52 -0.99262 0.00001 -0.00147 0.00079 -0.00069 -0.99330 D53 2.15495 -0.00002 -0.00142 -0.00017 -0.00159 2.15336 D54 1.12754 0.00001 -0.00146 0.00145 -0.00001 1.12753 D55 -0.97755 -0.00000 -0.00162 0.00155 -0.00007 -0.97762 D56 -3.06416 0.00000 -0.00150 0.00141 -0.00009 -3.06425 D57 -1.08164 -0.00002 -0.00108 0.00033 -0.00074 -1.08239 D58 3.09645 -0.00004 -0.00124 0.00043 -0.00080 3.09565 D59 1.00984 -0.00003 -0.00111 0.00029 -0.00082 1.00902 D60 -3.12183 0.00003 -0.00117 0.00117 -0.00001 -3.12184 D61 1.05626 0.00001 -0.00133 0.00127 -0.00007 1.05619 D62 -1.03034 0.00002 -0.00121 0.00112 -0.00009 -1.03043 D63 1.96295 -0.00005 -0.00096 0.00021 -0.00074 1.96221 D64 -1.21812 -0.00008 -0.00093 -0.00129 -0.00222 -1.22033 D65 -2.13050 0.00006 -0.00090 0.00096 0.00006 -2.13044 D66 0.97162 0.00002 -0.00087 -0.00054 -0.00142 0.97020 D67 -0.07449 0.00001 -0.00083 0.00035 -0.00047 -0.07496 D68 3.02762 -0.00003 -0.00080 -0.00115 -0.00195 3.02568 D69 -0.00070 0.00001 -0.00035 0.00013 -0.00022 -0.00093 D70 -3.14114 -0.00001 -0.00010 -0.00034 -0.00044 -3.14158 D71 3.13518 0.00003 -0.00040 0.00104 0.00064 3.13581 D72 -0.00526 0.00002 -0.00015 0.00057 0.00043 -0.00484 D73 3.14092 0.00001 0.00020 0.00011 0.00030 3.14123 D74 0.00689 0.00000 0.00027 0.00005 0.00032 0.00721 D75 0.00492 -0.00002 0.00025 -0.00078 -0.00054 0.00438 D76 -3.12911 -0.00002 0.00032 -0.00085 -0.00052 -3.12963 D77 -3.13850 -0.00002 0.00021 -0.00047 -0.00026 -3.13876 D78 0.00319 -0.00001 0.00016 -0.00039 -0.00023 0.00297 D79 0.00196 -0.00000 -0.00003 -0.00002 -0.00005 0.00191 D80 -3.13953 0.00000 -0.00009 0.00007 -0.00002 -3.13955 D81 -0.00141 0.00001 -0.00016 0.00044 0.00028 -0.00113 D82 -3.14145 0.00000 0.00002 0.00008 0.00010 -3.14135 D83 3.13249 0.00001 -0.00024 0.00050 0.00026 3.13276 D84 -0.00755 0.00001 -0.00005 0.00013 0.00008 -0.00747 D85 0.00052 0.00000 0.00067 -0.00086 -0.00019 0.00032 D86 -3.13495 -0.00001 0.00046 -0.00102 -0.00055 -3.13551 D87 3.13811 0.00001 0.00025 0.00008 0.00033 3.13844 D88 0.00264 -0.00001 0.00004 -0.00007 -0.00003 0.00261 D89 -3.05323 -0.00002 -0.00059 -0.00107 -0.00167 -3.05490 D90 0.08876 -0.00002 -0.00076 -0.00075 -0.00151 0.08725 D91 0.09252 -0.00003 -0.00015 -0.00206 -0.00221 0.09031 D92 -3.04867 -0.00002 -0.00031 -0.00174 -0.00205 -3.05073 D93 -3.14157 0.00001 -0.00012 0.00035 0.00023 -3.14134 D94 0.00195 -0.00001 0.00013 -0.00037 -0.00024 0.00171 D95 -0.00008 0.00000 -0.00006 0.00026 0.00020 0.00012 D96 -3.13975 -0.00001 0.00018 -0.00046 -0.00027 -3.14002 D97 3.14132 -0.00001 0.00021 -0.00056 -0.00035 3.14098 D98 -0.00221 0.00001 -0.00003 0.00016 0.00013 -0.00208 D99 -0.00179 -0.00001 0.00003 -0.00020 -0.00017 -0.00196 D100 3.13786 0.00001 -0.00022 0.00053 0.00031 3.13817 D101 -3.13690 -0.00000 -0.00014 0.00007 -0.00007 -3.13698 D102 0.01125 -0.00001 -0.00016 -0.00005 -0.00021 0.01104 D103 0.00429 -0.00001 0.00002 -0.00025 -0.00023 0.00406 D104 -3.13074 -0.00001 0.00000 -0.00037 -0.00036 -3.13111 D105 3.13789 0.00000 0.00015 -0.00009 0.00006 3.13795 D106 -0.00170 0.00000 0.00013 -0.00008 0.00005 -0.00165 D107 -0.00331 0.00001 -0.00001 0.00022 0.00021 -0.00310 D108 3.14028 0.00001 -0.00003 0.00023 0.00020 3.14049 D109 -0.00241 0.00000 -0.00002 0.00013 0.00011 -0.00230 D110 -3.14070 -0.00000 0.00001 -0.00002 -0.00001 -3.14071 D111 3.13273 0.00001 -0.00001 0.00025 0.00024 3.13297 D112 -0.00555 0.00000 0.00002 0.00010 0.00012 -0.00543 D113 0.00046 -0.00000 -0.00000 -0.00007 -0.00007 0.00039 D114 -3.13999 -0.00000 -0.00004 0.00001 -0.00004 -3.14002 D115 3.14003 -0.00000 0.00002 -0.00008 -0.00006 3.13996 D116 -0.00042 -0.00000 -0.00002 -0.00001 -0.00003 -0.00045 D117 -0.00052 0.00000 0.00001 0.00002 0.00004 -0.00049 D118 -3.14090 -0.00000 0.00008 -0.00017 -0.00009 -3.14099 D119 3.13777 0.00000 -0.00001 0.00017 0.00016 3.13793 D120 -0.00260 0.00000 0.00005 -0.00002 0.00003 -0.00257 D121 0.00149 -0.00000 -0.00000 -0.00005 -0.00006 0.00144 D122 -3.14132 0.00000 -0.00007 0.00014 0.00007 -3.14125 D123 -3.14124 -0.00000 0.00004 -0.00013 -0.00009 -3.14133 D124 -0.00087 0.00000 -0.00003 0.00006 0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000076 0.000001 NO Maximum Displacement 0.025951 0.000006 NO RMS Displacement 0.005815 0.000004 NO Predicted change in Energy=-3.438394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763268 -1.775187 2.577431 2 9 0 -3.575834 -1.132521 1.747475 3 9 0 -7.049544 -1.131518 -1.414311 4 8 0 -0.882005 0.267105 -1.282477 5 7 0 -2.118060 2.066772 0.703309 6 7 0 1.550835 -1.022232 0.243897 7 7 0 -1.791851 2.769754 -0.417768 8 7 0 -3.447645 3.817779 0.713164 9 7 0 8.663187 1.008074 -1.654426 10 6 0 -1.572828 -0.219453 -0.146366 11 6 0 -0.893697 -1.576555 0.264097 12 6 0 -1.440477 0.812225 1.010157 13 6 0 -3.057852 -0.468686 -0.479813 14 6 0 -0.817934 -2.551041 -0.925718 15 6 0 0.479132 -1.401295 0.874481 16 6 0 -3.986476 -0.908781 0.468704 17 6 0 -3.547501 -0.265833 -1.776157 18 6 0 2.665235 -0.992332 1.065732 19 6 0 -5.326280 -1.138973 0.189486 20 6 0 -4.884722 -0.482944 -2.108765 21 6 0 -3.105933 2.707827 1.357280 22 6 0 2.425457 -1.369404 2.366009 23 6 0 -5.751815 -0.916068 -1.114342 24 6 0 3.959749 -0.571668 0.499630 25 6 0 -2.620209 3.805126 -0.364838 26 6 0 5.147389 -0.617894 1.253009 27 6 0 4.022398 -0.109340 -0.827247 28 6 0 6.356409 -0.212770 0.705563 29 6 0 5.226746 0.297629 -1.386145 30 6 0 6.405243 0.249674 -0.621947 31 6 0 7.650230 0.668059 -1.191574 32 1 0 -1.534013 -2.015624 1.033622 33 1 0 -0.381572 1.025784 1.168600 34 1 0 -1.871130 0.428248 1.933868 35 1 0 -0.168687 -2.151323 -1.705665 36 1 0 -1.810845 -2.723526 -1.347945 37 1 0 -0.414733 -3.511803 -0.594636 38 1 0 -1.068516 1.224992 -1.352148 39 1 0 -2.850779 0.064193 -2.536893 40 1 0 -6.006220 -1.478165 0.961155 41 1 0 -5.251090 -0.322426 -3.116042 42 1 0 -3.531201 2.341376 2.280774 43 1 0 3.114598 -1.426142 3.195455 44 1 0 -2.619653 4.571730 -1.127270 45 1 0 5.133799 -0.978567 2.275579 46 1 0 3.111473 -0.072573 -1.412247 47 1 0 7.264297 -0.254349 1.297047 48 1 0 5.261252 0.653458 -2.410006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464264 0.000000 3 F 8.797064 4.697185 0.000000 4 O 4.666559 4.289089 6.325508 0.000000 5 N 5.155098 3.667542 6.247631 2.951267 0.000000 6 N 2.575380 5.343749 8.759459 3.148162 4.818070 7 N 6.013014 4.806103 6.622413 2.799785 1.362868 8 N 7.244898 5.058824 6.480383 4.813769 2.198617 9 N 9.384236 12.882109 15.859553 9.581132 11.086706 10 C 3.911102 2.903853 5.695083 1.415883 2.499209 11 C 2.852455 3.097004 6.396058 2.406473 3.868566 12 C 3.742664 2.980843 6.412317 2.421822 1.458480 13 C 5.065041 2.381134 4.152859 2.433098 2.951530 14 C 3.920995 4.094408 6.409893 2.841360 5.066384 15 C 1.766512 4.156574 7.873519 3.047740 4.336150 16 C 5.268534 1.361596 3.602463 3.753276 3.521354 17 C 6.309881 3.628765 3.625555 2.762717 3.692166 18 C 2.552563 6.279759 10.027309 4.436574 5.689410 19 C 6.571882 2.343380 2.354115 4.888283 4.564371 20 C 7.451853 4.123800 2.364185 4.155366 4.697151 21 C 6.046230 3.888615 6.162333 4.227445 1.347042 22 C 1.724016 6.037731 10.204070 5.189308 5.934259 23 C 7.537478 3.601631 1.349259 5.014301 5.040373 24 C 3.997901 7.658766 11.188437 5.227048 6.628923 25 C 7.158544 5.454855 6.714973 4.047346 2.101182 26 C 4.723764 8.752369 12.495743 6.600418 7.765073 27 C 4.998880 8.087597 11.134513 4.939850 6.692032 28 C 6.101497 10.029007 13.603585 7.521783 8.775702 29 C 6.318951 9.452530 12.359229 6.109707 7.838486 30 C 6.794701 10.351161 13.548683 7.317143 8.815035 31 C 8.222232 11.743280 14.811193 8.542135 10.048208 32 H 2.778246 2.336342 6.098778 3.316667 4.137169 33 H 3.337799 3.898293 7.469085 2.614156 2.077389 34 H 3.494188 2.318784 6.360750 3.368859 2.063980 35 H 4.399423 4.956893 6.962118 2.556698 5.234075 36 H 4.788943 3.902321 5.475660 3.132237 5.220055 37 H 3.803357 4.597720 7.096361 3.869317 5.975490 38 H 5.272390 4.631650 6.428817 0.978360 2.456632 39 H 6.526941 4.507066 4.507720 2.343246 3.878931 40 H 6.966099 2.577702 2.617542 5.859815 5.267907 41 H 8.408248 5.207354 2.604794 4.774768 5.487402 42 H 5.956220 3.514877 6.171983 4.900776 2.135596 43 H 2.456124 6.851624 11.164521 6.236330 6.766976 44 H 8.090261 6.458864 7.227265 4.644708 3.142838 45 H 4.452782 8.726988 12.730771 7.099392 8.020947 46 H 4.932595 7.471775 10.216048 4.009999 6.033274 47 H 6.798214 10.884968 14.594757 8.560847 9.683427 48 H 7.141758 9.928166 12.479313 6.257811 8.132923 6 7 8 9 10 6 N 0.000000 7 N 5.098089 0.000000 8 N 6.973573 2.262524 0.000000 9 N 7.636185 10.674299 12.655915 0.000000 10 C 3.248697 3.009483 4.533538 10.419073 0.000000 11 C 2.506676 4.490214 5.985244 10.084398 1.572076 12 C 3.591704 2.448337 3.626332 10.450952 1.555449 13 C 4.697890 3.477658 4.466421 11.871954 1.542271 14 C 3.052266 5.432991 7.082597 10.153324 2.571684 15 C 1.299951 4.921882 6.533324 8.898269 2.578646 16 C 5.543034 4.374224 4.763451 12.969040 2.584411 17 C 5.535864 3.760627 4.783573 12.277563 2.560801 18 C 1.384989 6.018279 7.786448 6.883045 4.475232 19 C 6.878321 5.304630 5.326621 14.272877 3.879010 20 C 6.873300 4.796391 5.340851 13.637280 3.858637 21 C 6.069469 2.209398 1.328023 12.266692 3.630472 22 C 2.321390 6.532054 8.008251 7.792662 4.860112 23 C 7.428647 5.454523 5.572996 14.552880 4.345824 24 C 2.463995 6.714732 8.612916 5.409055 5.581288 25 C 6.408709 1.327017 1.359006 11.696220 4.164370 26 C 3.757259 7.900678 9.687169 4.843324 6.875923 27 C 2.844177 6.500949 8.578850 4.844560 5.637577 28 C 4.895089 8.749369 10.600229 3.518698 7.974874 29 C 4.232185 7.503989 9.593936 3.519352 6.930991 30 C 5.092416 8.578160 10.563773 2.596054 8.005989 31 C 6.490014 9.704061 11.692374 1.164442 9.324427 32 H 3.335683 5.007280 6.147623 10.970471 2.149443 33 H 2.963722 2.747159 4.171745 9.475097 2.167681 34 H 4.082860 3.319507 3.932485 11.143783 2.199062 35 H 2.834148 5.339508 7.227204 9.380108 2.852218 36 H 4.090142 5.571510 7.050954 11.123135 2.787621 37 H 3.280939 6.433172 8.039382 10.196130 3.518764 38 H 3.802418 1.944883 4.080234 9.738813 1.947989 39 H 5.318583 3.596121 5.000853 11.586246 2.725479 40 H 7.604697 6.140615 5.886835 15.106759 4.739823 41 H 7.618734 5.367364 5.920855 14.053956 4.728551 42 H 6.425716 3.238978 2.155028 12.882803 4.035354 43 H 3.364550 7.398255 8.759196 7.761031 5.881822 44 H 7.110942 2.106126 2.154348 11.843987 5.001345 45 H 4.119134 8.322779 9.954258 5.643426 7.170838 46 H 2.465817 5.754163 7.916706 5.661094 4.854555 47 H 5.860240 9.700495 11.474705 3.501685 8.954297 48 H 4.859869 7.628498 9.778139 3.502830 7.251944 11 12 13 14 15 11 C 0.000000 12 C 2.561610 0.000000 13 C 2.542507 2.544926 0.000000 14 C 1.539813 3.930233 3.090674 0.000000 15 C 1.512596 2.933083 3.900529 2.499003 0.000000 16 C 3.170657 3.120440 1.398467 3.831590 4.510973 17 C 3.594899 3.655859 1.400504 3.660048 4.952668 18 C 3.694582 4.485130 5.951188 4.304407 2.232235 19 C 4.454754 4.424945 2.458254 4.854153 5.851567 20 C 4.770192 4.823688 2.447681 4.713320 6.205969 21 C 4.944185 2.547065 3.669803 6.172739 5.474547 22 C 3.934175 4.641474 6.243130 4.769835 2.452316 23 C 5.092902 5.107654 2.803608 5.201144 6.558625 24 C 4.961977 5.598057 7.086370 5.364308 3.597706 25 C 5.686730 3.498548 4.297700 6.630509 6.184549 26 C 6.196104 6.745680 8.387546 6.638449 4.748645 27 C 5.245164 5.836809 7.097871 5.422215 4.137603 28 C 7.390456 7.869868 9.492045 7.720090 5.998625 29 C 6.610272 7.103446 8.369184 6.698140 5.525994 30 C 7.575930 8.033402 9.491386 7.753101 6.331175 31 C 8.952987 9.354644 10.791748 9.063283 7.744382 32 H 1.093139 2.829492 2.646807 2.153707 2.110800 33 H 2.802243 1.091784 3.480400 4.167764 2.591916 34 H 2.786170 1.089101 2.835252 4.261762 3.161211 35 H 2.176226 4.216131 3.561075 1.090694 2.763940 36 H 2.180684 4.266070 2.719004 1.092657 3.454196 37 H 2.170717 4.724905 4.032347 1.093275 2.722416 38 H 3.239055 2.426771 2.754445 3.808288 3.774980 39 H 3.790484 3.889739 2.135045 3.683448 4.987328 40 H 5.160762 5.108258 3.433411 5.624025 6.486387 41 H 5.655533 5.730072 3.432403 5.423754 7.065669 42 H 5.135523 2.885117 3.967537 6.448190 5.662863 43 H 4.968090 5.525806 7.247307 5.806400 3.511869 44 H 6.535766 4.482514 5.100688 7.349877 7.020435 45 H 6.382348 6.930320 8.657674 6.938596 4.879313 46 H 4.594941 5.231745 6.251952 4.671162 3.731467 47 H 8.328751 8.774564 10.476160 8.691257 6.894383 48 H 7.071576 7.525683 8.613498 7.030536 6.154554 16 17 18 19 20 16 C 0.000000 17 C 2.376022 0.000000 18 C 6.678974 6.870387 0.000000 19 C 1.387813 2.791090 8.040748 0.000000 20 C 2.762522 1.394965 8.206020 2.430495 0.000000 21 C 3.826850 4.342356 6.861673 4.592553 5.035730 22 C 6.702598 7.351981 1.374917 8.054798 8.616735 23 C 2.371183 2.391612 8.695130 1.389509 1.388642 24 C 7.953433 7.850576 1.474176 9.308510 9.221511 25 C 4.978193 4.407312 7.279976 5.663410 5.153334 26 C 9.172091 9.214169 2.517214 10.540415 10.581257 27 C 8.152340 7.630746 2.490970 9.460004 9.006589 28 C 10.368982 10.210248 3.789749 11.730703 11.591223 29 C 9.475197 8.800966 3.773200 10.766281 10.167264 30 C 10.512819 10.032699 4.287014 11.841258 11.410988 31 C 11.859843 11.251803 5.718610 13.174313 12.621057 32 H 2.749329 3.874371 4.322250 3.982760 4.842619 33 H 4.150630 4.512535 3.656010 5.485888 5.770246 34 H 2.899835 4.129921 4.832217 4.175776 5.123952 35 H 4.565885 3.869939 4.129772 5.587237 5.018662 36 H 3.365543 3.039670 5.371980 4.151239 3.879146 37 H 4.545741 4.663319 4.311701 5.510759 5.607796 38 H 4.047589 2.923646 4.970269 5.108181 4.248875 39 H 3.357097 1.083078 6.672449 3.874127 2.149320 40 H 2.155475 3.874006 8.685684 1.082978 3.416524 41 H 3.846227 2.168113 8.977985 3.405718 1.083788 42 H 3.748920 4.822499 7.140432 4.439439 5.392296 43 H 7.624178 8.393260 2.219424 8.964750 9.644351 44 H 5.869527 4.968297 7.981109 6.455370 5.625264 45 H 9.297800 9.606743 2.749132 10.667276 10.947095 46 H 7.390406 6.671710 2.680572 8.654388 8.036957 47 H 11.300192 11.240093 4.663635 12.670118 12.619448 48 H 9.810608 8.879245 4.639901 11.048349 10.213861 21 22 23 24 25 21 C 0.000000 22 C 6.945331 0.000000 23 C 5.122716 8.898659 0.000000 24 C 7.836741 2.544367 9.850787 0.000000 25 C 2.098972 7.726062 5.714752 7.949810 0.000000 26 C 8.898799 3.035202 11.157326 1.407198 9.083838 27 C 7.970049 3.786141 9.811650 1.406511 7.724059 28 C 9.924239 4.421229 12.264411 2.432117 9.892871 29 C 9.097745 4.970400 11.048790 2.432510 8.655652 30 C 10.021094 5.233353 12.222744 2.813001 9.703923 31 C 11.240656 6.641228 13.495564 4.244613 10.770636 32 H 4.988654 4.227322 4.859283 5.705399 6.084130 33 H 3.207337 3.879449 6.149970 4.674018 3.884285 34 H 2.655875 4.677495 5.114537 6.087366 4.153128 35 H 6.451386 4.890757 5.748638 4.939901 6.579291 36 H 6.204441 5.794252 4.341972 6.429913 6.651682 37 H 7.052399 4.628388 5.957549 5.383113 7.645547 38 H 3.700117 5.723935 5.154995 5.651595 3.168537 39 H 4.713649 7.343863 3.376474 7.483855 4.331924 40 H 5.107945 8.548604 2.165262 10.017749 6.413774 41 H 5.813324 9.490965 2.147077 9.898220 5.614922 42 H 1.080732 7.018471 5.202776 8.232414 3.157805 43 H 7.691788 1.079869 9.871566 2.951590 8.539899 44 H 3.143818 8.541265 6.318745 8.508224 1.081197 45 H 9.073365 2.737891 11.401407 2.167477 9.485787 46 H 7.352349 4.053098 8.908317 2.150335 6.998985 47 H 10.785165 5.079410 13.254126 3.414177 10.814095 48 H 9.403332 5.911347 11.199545 3.414795 8.731160 26 27 28 29 30 26 C 0.000000 27 C 2.419028 0.000000 28 C 1.387642 2.794246 0.000000 29 C 2.794568 1.388685 2.431437 0.000000 30 C 2.418746 2.418468 1.406599 1.405401 0.000000 31 C 3.727448 3.728036 2.459463 2.459340 1.431613 32 H 6.829562 6.162016 8.100411 7.544155 8.420466 33 H 5.768728 4.966575 6.866499 6.205656 7.061817 34 H 7.128646 6.530423 8.343382 7.837052 8.663857 35 H 6.274219 4.744102 7.221418 5.933815 7.082075 36 H 7.721119 6.413410 8.787766 7.658756 8.767616 37 H 6.536490 5.596337 7.643461 6.853068 7.788550 38 H 6.987171 5.288986 7.837783 6.363292 7.572418 39 H 8.876897 7.084742 9.765374 8.162422 9.453854 40 H 11.190543 10.278387 12.429849 11.612183 12.630758 41 H 11.282920 9.554139 12.220913 10.637766 11.933897 42 H 9.226674 8.527758 10.332946 9.712097 10.560963 43 H 2.925509 4.328995 4.263939 5.331380 5.311239 44 H 9.639755 8.131376 10.335396 8.938732 10.019195 45 H 1.084398 3.408562 2.132175 3.878857 3.394230 46 H 3.397929 1.083218 3.877419 2.147583 3.402548 47 H 2.148349 3.878603 1.084363 3.414061 2.162071 48 H 3.879043 2.149825 3.414159 1.084480 2.160766 31 32 33 34 35 31 C 0.000000 32 H 9.823643 0.000000 33 H 8.379036 3.255226 0.000000 34 H 10.024081 2.626138 1.778051 0.000000 35 H 8.327585 3.063694 4.289608 4.774798 0.000000 36 H 10.051829 2.499924 4.736365 4.550561 1.775405 37 H 9.103362 2.478420 4.868244 4.902900 1.773648 38 H 8.737992 4.050947 2.620258 3.475182 3.512004 39 H 10.604044 4.336829 4.555472 4.591291 3.576740 40 H 13.990681 4.504970 6.160313 4.656130 6.453051 41 H 13.081617 5.822653 6.624805 6.122845 5.582549 42 H 11.827155 4.952535 3.589969 2.556607 6.883498 43 H 6.648583 5.160484 4.726869 5.466978 5.943638 44 H 10.986960 7.017215 4.780561 5.205699 7.179222 45 H 4.589657 6.861316 5.971779 7.152966 6.733648 46 H 4.604080 5.598058 4.479791 6.022760 3.894451 47 H 2.681979 8.976733 7.753358 9.183001 8.237964 48 H 2.681791 8.072062 6.692273 8.354091 6.152003 36 37 38 39 40 36 H 0.000000 37 H 1.771435 0.000000 38 H 4.017694 4.841331 0.000000 39 H 3.204129 4.742829 2.434653 0.000000 40 H 4.948135 6.149870 6.085996 4.957017 0.000000 41 H 4.552662 6.318225 4.795805 2.499276 4.304589 42 H 6.463781 7.227729 4.528715 5.372007 4.738777 43 H 6.825371 5.583096 6.723664 8.406346 9.390641 44 H 7.343272 8.395766 3.695572 4.728461 7.240966 45 H 8.025141 6.741041 7.515637 9.380870 11.228417 46 H 5.591146 4.993087 4.377168 6.068936 9.525810 47 H 9.769904 8.553185 8.868059 10.821984 13.331061 48 H 7.908639 7.270610 6.442956 8.134395 11.952593 41 42 43 44 45 41 H 0.000000 42 H 6.259352 0.000000 43 H 10.537454 7.693990 0.000000 44 H 5.901901 4.173747 9.356392 0.000000 45 H 11.719472 9.279239 2.263552 10.124288 0.000000 46 H 8.538021 7.974376 4.802404 7.382179 4.302405 47 H 13.270829 11.146672 4.711375 11.263251 2.453780 48 H 10.581124 10.107409 6.352484 8.894208 4.963310 46 47 48 46 H 0.000000 47 H 4.961780 0.000000 48 H 2.478749 4.310283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691464 0.0621540 0.0589367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7152766908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000177 -0.000385 0.000765 Rot= 1.000000 0.000038 -0.000022 0.000016 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 494. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2420 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1482 493. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319595 A.U. after 8 cycles NFock= 8 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 0.000003471 0.000003300 0.000014901 2 9 -0.000035580 0.000000880 0.000035853 3 9 0.000066683 0.000010400 0.000013402 4 8 0.000042300 -0.000013632 0.000044533 5 7 -0.000080798 -0.000072639 -0.000165727 6 7 -0.000065073 0.000035904 0.000019681 7 7 0.000052253 0.000045431 0.000018595 8 7 0.000055017 -0.000054714 0.000051384 9 7 0.000020918 0.000037508 -0.000018313 10 6 0.000012919 0.000088461 -0.000065943 11 6 0.000011106 -0.000080987 0.000056871 12 6 0.000054696 0.000042394 0.000075676 13 6 -0.000030013 -0.000036387 -0.000011799 14 6 0.000003688 -0.000037963 -0.000054129 15 6 -0.000015975 -0.000027049 -0.000013421 16 6 -0.000091989 -0.000002682 -0.000031214 17 6 -0.000055838 0.000006652 -0.000047246 18 6 -0.000002583 -0.000046909 0.000040765 19 6 0.000094834 -0.000000868 0.000086702 20 6 0.000037618 0.000012801 0.000009734 21 6 -0.000027416 0.000075030 0.000150646 22 6 0.000038714 0.000011676 -0.000026487 23 6 -0.000098291 -0.000001450 -0.000063773 24 6 0.000042805 -0.000011289 0.000053017 25 6 -0.000024788 -0.000022356 -0.000043663 26 6 0.000040059 -0.000000175 0.000044568 27 6 0.000042638 0.000052625 -0.000173404 28 6 0.000005424 -0.000033237 0.000090379 29 6 -0.000059537 0.000000563 -0.000023894 30 6 -0.000014933 0.000038578 -0.000057127 31 6 -0.000065941 -0.000072933 0.000048421 32 1 0.000056482 0.000035013 -0.000036296 33 1 -0.000006244 0.000017137 0.000030191 34 1 -0.000001465 0.000002136 -0.000040057 35 1 -0.000002813 -0.000006429 -0.000003438 36 1 0.000015999 0.000000697 0.000005317 37 1 -0.000017749 0.000016109 -0.000002968 38 1 -0.000011562 0.000016243 0.000003233 39 1 -0.000008155 0.000000873 0.000010419 40 1 -0.000016333 -0.000006601 0.000001451 41 1 -0.000015375 0.000003729 -0.000015496 42 1 -0.000003168 -0.000022255 -0.000014584 43 1 0.000016744 -0.000012887 -0.000000265 44 1 0.000007699 -0.000014416 -0.000000881 45 1 0.000006930 0.000013608 -0.000003715 46 1 0.000040820 0.000008075 0.000010858 47 1 -0.000003021 -0.000007896 0.000020000 48 1 -0.000015178 0.000009931 -0.000022753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173404 RMS 0.000044688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151652 RMS 0.000029258 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.39D-06 DEPred=-3.44D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 6.2449D-01 5.5536D-02 Trust test= 9.86D-01 RLast= 1.85D-02 DXMaxT set to 3.71D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00346 0.00488 0.00632 0.00716 Eigenvalues --- 0.00939 0.01073 0.01171 0.01460 0.01533 Eigenvalues --- 0.01580 0.01651 0.01662 0.01732 0.01745 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02111 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02447 Eigenvalues --- 0.02499 0.02891 0.03195 0.03782 0.04766 Eigenvalues --- 0.04900 0.05087 0.05463 0.05509 0.05615 Eigenvalues --- 0.05799 0.06683 0.07565 0.09367 0.12858 Eigenvalues --- 0.14832 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16011 0.16020 0.16047 0.16136 0.17021 Eigenvalues --- 0.17279 0.18567 0.18968 0.21917 0.22306 Eigenvalues --- 0.22607 0.23032 0.23185 0.23584 0.23900 Eigenvalues --- 0.24098 0.24406 0.24705 0.24888 0.24959 Eigenvalues --- 0.24999 0.25000 0.25012 0.25081 0.25447 Eigenvalues --- 0.25900 0.26750 0.27641 0.28161 0.28943 Eigenvalues --- 0.30298 0.30990 0.31841 0.32956 0.34418 Eigenvalues --- 0.34521 0.34605 0.34655 0.34798 0.35038 Eigenvalues --- 0.35251 0.35362 0.35430 0.35438 0.35534 Eigenvalues --- 0.35589 0.35624 0.35656 0.35870 0.36000 Eigenvalues --- 0.36041 0.38448 0.40623 0.41121 0.41805 Eigenvalues --- 0.42369 0.42433 0.43439 0.44701 0.45173 Eigenvalues --- 0.45752 0.46116 0.46521 0.46868 0.46954 Eigenvalues --- 0.47092 0.47566 0.47843 0.48431 0.50761 Eigenvalues --- 0.51504 0.52174 0.53718 0.54775 0.58878 Eigenvalues --- 0.61364 0.64495 1.25221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.71870005D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54873 -0.21402 -0.20890 -0.06100 -0.00113 RFO-DIIS coefs: -0.02598 -0.03770 Iteration 1 RMS(Cart)= 0.00273055 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33822 0.00002 -0.00065 0.00045 -0.00020 3.33802 R2 3.25792 0.00002 -0.00008 0.00017 0.00009 3.25801 R3 2.57304 0.00002 -0.00021 0.00020 -0.00001 2.57303 R4 2.54973 -0.00007 0.00033 -0.00038 -0.00004 2.54968 R5 2.67563 -0.00002 0.00040 -0.00034 0.00006 2.67569 R6 1.84883 0.00002 0.00010 -0.00005 0.00006 1.84889 R7 2.57545 0.00000 0.00021 -0.00015 0.00006 2.57551 R8 2.75613 -0.00003 0.00038 -0.00040 -0.00002 2.75611 R9 2.54554 0.00004 -0.00033 0.00031 -0.00002 2.54552 R10 2.45655 0.00000 0.00023 -0.00017 0.00006 2.45661 R11 2.61725 0.00005 -0.00010 0.00012 0.00002 2.61727 R12 2.50770 -0.00002 -0.00003 -0.00002 -0.00005 2.50765 R13 2.50960 -0.00005 0.00030 -0.00034 -0.00004 2.50956 R14 2.56815 0.00004 -0.00009 0.00011 0.00003 2.56818 R15 2.20048 0.00004 -0.00003 0.00002 -0.00001 2.20047 R16 2.97079 0.00010 -0.00019 0.00050 0.00032 2.97111 R17 2.93937 0.00003 -0.00011 0.00005 -0.00006 2.93931 R18 2.91447 0.00015 -0.00035 0.00076 0.00041 2.91489 R19 2.90982 0.00005 -0.00005 0.00025 0.00020 2.91002 R20 2.85839 0.00002 0.00016 -0.00001 0.00015 2.85854 R21 2.06573 -0.00007 0.00008 -0.00019 -0.00011 2.06562 R22 2.06317 0.00000 -0.00000 0.00003 0.00003 2.06320 R23 2.05810 -0.00004 0.00010 -0.00018 -0.00007 2.05803 R24 2.64272 0.00008 0.00008 0.00015 0.00023 2.64295 R25 2.64657 0.00006 -0.00022 0.00023 0.00001 2.64658 R26 2.06111 -0.00000 -0.00004 -0.00000 -0.00004 2.06107 R27 2.06482 -0.00002 0.00005 -0.00009 -0.00004 2.06478 R28 2.06599 -0.00002 0.00003 -0.00007 -0.00004 2.06595 R29 2.62259 -0.00006 0.00006 -0.00017 -0.00011 2.62248 R30 2.63610 -0.00002 0.00015 -0.00012 0.00003 2.63613 R31 2.04672 -0.00001 0.00002 -0.00004 -0.00002 2.04670 R32 2.59822 -0.00003 0.00007 -0.00011 -0.00003 2.59818 R33 2.78579 0.00005 -0.00003 0.00018 0.00015 2.78594 R34 2.62579 0.00006 -0.00007 0.00018 0.00010 2.62590 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04656 R36 2.62415 0.00000 -0.00013 0.00006 -0.00007 2.62409 R37 2.04806 0.00002 -0.00005 0.00008 0.00004 2.04810 R38 2.04229 -0.00001 0.00005 -0.00004 0.00001 2.04230 R39 2.04066 0.00001 -0.00001 0.00004 0.00003 2.04069 R40 2.65922 0.00003 -0.00000 0.00004 0.00004 2.65926 R41 2.65792 0.00015 -0.00015 0.00041 0.00027 2.65819 R42 2.04317 -0.00001 0.00006 -0.00005 0.00001 2.04317 R43 2.62226 -0.00006 0.00000 -0.00015 -0.00015 2.62212 R44 2.04921 -0.00001 0.00004 -0.00002 0.00002 2.04924 R45 2.62423 -0.00008 0.00010 -0.00023 -0.00013 2.62411 R46 2.04699 -0.00004 0.00003 -0.00013 -0.00010 2.04689 R47 2.65809 0.00009 -0.00006 0.00023 0.00017 2.65825 R48 2.04915 0.00001 0.00000 0.00004 0.00004 2.04919 R49 2.65582 0.00003 -0.00006 0.00009 0.00003 2.65585 R50 2.04937 0.00002 -0.00002 0.00009 0.00007 2.04944 R51 2.70536 -0.00006 0.00008 -0.00017 -0.00009 2.70526 A1 1.55783 0.00002 0.00022 -0.00008 0.00014 1.55798 A2 1.87610 -0.00001 -0.00015 -0.00013 -0.00028 1.87581 A3 2.10082 0.00002 0.00046 -0.00027 0.00018 2.10100 A4 1.90648 0.00005 -0.00013 0.00038 0.00025 1.90673 A5 2.27565 -0.00007 -0.00030 -0.00008 -0.00038 2.27527 A6 1.96254 0.00002 -0.00005 0.00015 0.00010 1.96265 A7 1.79284 -0.00003 0.00038 -0.00045 -0.00007 1.79277 A8 1.79290 0.00004 0.00034 -0.00003 0.00031 1.79321 A9 1.87065 -0.00002 -0.00001 -0.00000 -0.00002 1.87063 A10 1.90410 -0.00000 0.00011 -0.00054 -0.00043 1.90367 A11 1.93034 0.00001 -0.00005 0.00018 0.00013 1.93047 A12 1.91950 -0.00001 0.00041 -0.00036 0.00005 1.91955 A13 1.91018 0.00003 -0.00005 0.00029 0.00024 1.91042 A14 1.92823 -0.00001 -0.00038 0.00041 0.00003 1.92826 A15 1.94532 0.00000 -0.00006 0.00019 0.00013 1.94545 A16 1.97950 -0.00000 0.00036 -0.00027 0.00009 1.97959 A17 1.85198 -0.00000 0.00017 -0.00021 -0.00004 1.85194 A18 1.91823 0.00000 0.00006 0.00004 0.00010 1.91833 A19 1.89502 0.00000 -0.00036 0.00033 -0.00003 1.89500 A20 1.86931 -0.00001 -0.00021 -0.00008 -0.00029 1.86902 A21 1.95472 -0.00001 0.00023 -0.00046 -0.00023 1.95449 A22 1.88901 0.00000 0.00006 -0.00001 0.00005 1.88905 A23 1.87339 -0.00001 -0.00036 0.00019 -0.00018 1.87322 A24 1.89670 0.00002 0.00027 0.00006 0.00033 1.89703 A25 1.94242 -0.00000 -0.00021 0.00014 -0.00007 1.94235 A26 1.90645 -0.00000 0.00002 0.00009 0.00011 1.90656 A27 2.14551 0.00005 -0.00051 0.00051 -0.00001 2.14550 A28 2.10990 -0.00001 0.00031 -0.00025 0.00006 2.10996 A29 2.02777 -0.00004 0.00020 -0.00025 -0.00005 2.02772 A30 1.92827 0.00002 0.00004 -0.00000 0.00004 1.92831 A31 1.93241 -0.00000 0.00000 0.00001 0.00001 1.93242 A32 1.91803 -0.00001 0.00005 -0.00010 -0.00005 1.91798 A33 1.89911 -0.00000 -0.00006 0.00008 0.00002 1.89913 A34 1.89556 0.00000 -0.00004 0.00008 0.00004 1.89560 A35 1.88960 -0.00000 0.00001 -0.00008 -0.00007 1.88953 A36 1.97876 -0.00003 -0.00002 -0.00010 -0.00012 1.97864 A37 2.10653 0.00003 0.00007 0.00016 0.00023 2.10676 A38 2.19725 -0.00001 -0.00006 -0.00004 -0.00010 2.19715 A39 2.08110 0.00005 -0.00011 0.00025 0.00014 2.08124 A40 2.04076 -0.00006 0.00026 -0.00039 -0.00012 2.04064 A41 2.16132 0.00001 -0.00015 0.00014 -0.00001 2.16131 A42 2.13330 0.00002 -0.00008 0.00013 0.00005 2.13335 A43 2.05938 -0.00001 0.00022 -0.00026 -0.00005 2.05933 A44 2.09048 -0.00001 -0.00014 0.00013 -0.00000 2.09047 A45 1.99866 -0.00000 0.00004 -0.00005 -0.00001 1.99866 A46 2.07700 0.00007 -0.00002 0.00027 0.00025 2.07724 A47 2.20752 -0.00007 -0.00002 -0.00022 -0.00024 2.20728 A48 2.04635 0.00001 -0.00007 0.00008 0.00001 2.04636 A49 2.11147 0.00001 -0.00003 0.00010 0.00007 2.11154 A50 2.12536 -0.00002 0.00009 -0.00017 -0.00008 2.12528 A51 2.06732 0.00000 -0.00010 0.00007 -0.00003 2.06729 A52 2.12070 0.00001 -0.00010 0.00014 0.00004 2.12074 A53 2.09517 -0.00001 0.00019 -0.00020 -0.00001 2.09516 A54 1.92942 -0.00006 -0.00011 -0.00023 -0.00034 1.92907 A55 2.14369 0.00001 0.00011 0.00003 0.00013 2.14382 A56 2.21005 0.00004 0.00001 0.00020 0.00021 2.21027 A57 1.92694 -0.00000 -0.00019 0.00007 -0.00011 1.92683 A58 2.10450 0.00001 0.00004 0.00007 0.00011 2.10461 A59 2.25173 -0.00001 0.00015 -0.00014 0.00001 2.25173 A60 2.06866 0.00000 -0.00014 0.00010 -0.00004 2.06861 A61 2.08423 -0.00000 -0.00005 0.00006 0.00001 2.08423 A62 2.13030 -0.00000 0.00020 -0.00016 0.00004 2.13034 A63 2.12487 -0.00009 0.00010 -0.00040 -0.00030 2.12457 A64 2.08884 0.00006 0.00000 0.00020 0.00020 2.08904 A65 2.06948 0.00003 -0.00011 0.00020 0.00010 2.06957 A66 2.00310 -0.00000 -0.00048 0.00033 -0.00015 2.00295 A67 2.12323 -0.00002 0.00025 -0.00028 -0.00004 2.12319 A68 2.15685 0.00002 0.00023 -0.00005 0.00019 2.15703 A69 2.11126 -0.00002 0.00004 -0.00010 -0.00006 2.11120 A70 2.10041 0.00002 0.00001 0.00007 0.00009 2.10050 A71 2.07150 0.00000 -0.00006 0.00003 -0.00003 2.07147 A72 2.11138 -0.00001 0.00006 -0.00011 -0.00004 2.11134 A73 2.07508 0.00002 0.00006 0.00003 0.00009 2.07517 A74 2.09672 -0.00001 -0.00012 0.00007 -0.00005 2.09667 A75 2.09274 -0.00003 0.00008 -0.00013 -0.00005 2.09269 A76 2.09797 -0.00001 -0.00004 -0.00003 -0.00007 2.09790 A77 2.09247 0.00003 -0.00004 0.00016 0.00012 2.09260 A78 2.09254 -0.00004 0.00005 -0.00014 -0.00009 2.09245 A79 2.09870 0.00000 -0.00005 0.00001 -0.00004 2.09866 A80 2.09195 0.00003 0.00000 0.00013 0.00013 2.09208 A81 2.08896 0.00006 -0.00012 0.00028 0.00015 2.08912 A82 2.09647 -0.00004 0.00011 -0.00021 -0.00010 2.09637 A83 2.09775 -0.00003 0.00002 -0.00007 -0.00006 2.09770 A84 3.14107 0.00003 -0.00020 0.00205 0.00186 3.14292 A85 3.14178 -0.00004 0.00043 -0.00284 -0.00241 3.13937 D1 0.00680 -0.00001 0.00016 -0.00060 -0.00044 0.00636 D2 3.11225 -0.00000 -0.00028 0.00010 -0.00018 3.11207 D3 -0.00376 0.00000 0.00014 0.00007 0.00021 -0.00355 D4 3.13263 0.00001 0.00013 0.00046 0.00059 3.13322 D5 -2.79609 0.00001 -0.00282 0.00096 -0.00186 -2.79795 D6 -0.71835 -0.00001 -0.00229 0.00024 -0.00205 -0.72040 D7 1.40596 -0.00002 -0.00272 0.00051 -0.00221 1.40375 D8 3.11936 -0.00000 0.00128 -0.00010 0.00118 3.12054 D9 -0.00113 -0.00003 0.00002 -0.00118 -0.00116 -0.00229 D10 -0.99068 -0.00002 0.00247 -0.00015 0.00232 -0.98836 D11 1.09983 0.00001 0.00298 -0.00037 0.00261 1.10244 D12 -3.12763 0.00000 0.00284 -0.00017 0.00267 -3.12496 D13 2.12476 0.00002 0.00404 0.00119 0.00523 2.12999 D14 -2.06792 0.00004 0.00455 0.00098 0.00553 -2.06240 D15 -0.01220 0.00004 0.00441 0.00118 0.00558 -0.00662 D16 -0.00361 0.00002 0.00012 0.00063 0.00075 -0.00286 D17 -3.13800 0.00000 -0.00020 0.00031 0.00011 -3.13789 D18 -3.12130 -0.00001 -0.00132 -0.00059 -0.00192 -3.12321 D19 0.02749 -0.00003 -0.00164 -0.00091 -0.00255 0.02494 D20 -0.00783 0.00001 -0.00041 0.00095 0.00053 -0.00730 D21 -3.11106 0.00001 0.00004 0.00021 0.00025 -3.11081 D22 0.00493 -0.00001 0.00054 -0.00091 -0.00037 0.00456 D23 -3.13347 -0.00001 0.00003 -0.00043 -0.00040 -3.13387 D24 0.00558 0.00003 -0.00016 0.00140 0.00124 0.00682 D25 -3.14027 0.00001 0.00010 0.00037 0.00047 -3.13980 D26 0.00652 0.00000 -0.00020 0.00021 0.00001 0.00653 D27 3.14058 0.00002 0.00014 0.00054 0.00068 3.14126 D28 -0.00769 -0.00002 0.00023 -0.00105 -0.00082 -0.00851 D29 3.13825 -0.00000 -0.00004 0.00001 -0.00003 3.13822 D30 -0.92573 -0.00002 -0.00106 -0.00003 -0.00109 -0.92682 D31 1.25025 -0.00001 -0.00075 -0.00004 -0.00079 1.24946 D32 -2.98562 -0.00002 -0.00070 -0.00041 -0.00111 -2.98674 D33 -2.99352 -0.00000 -0.00140 0.00081 -0.00059 -2.99411 D34 -0.81754 0.00001 -0.00109 0.00081 -0.00028 -0.81782 D35 1.22977 -0.00000 -0.00104 0.00043 -0.00061 1.22917 D36 1.16833 0.00000 -0.00116 0.00035 -0.00082 1.16752 D37 -2.93887 0.00001 -0.00085 0.00034 -0.00051 -2.93938 D38 -0.89156 -0.00000 -0.00080 -0.00003 -0.00083 -0.89240 D39 1.14703 0.00003 -0.00029 0.00046 0.00016 1.14719 D40 -0.93897 0.00002 -0.00068 0.00072 0.00003 -0.93894 D41 -3.03901 0.00001 -0.00075 0.00048 -0.00027 -3.03927 D42 -3.08909 0.00000 -0.00001 -0.00007 -0.00009 -3.08917 D43 1.10810 -0.00001 -0.00040 0.00019 -0.00022 1.10789 D44 -0.99193 -0.00002 -0.00047 -0.00005 -0.00052 -0.99245 D45 -0.97856 0.00002 -0.00006 0.00032 0.00026 -0.97830 D46 -3.06456 0.00001 -0.00044 0.00058 0.00013 -3.06442 D47 1.11859 0.00000 -0.00051 0.00034 -0.00017 1.11842 D48 -3.10334 0.00002 -0.00053 0.00087 0.00033 -3.10301 D49 0.04333 0.00001 -0.00060 0.00029 -0.00031 0.04302 D50 1.12276 0.00002 -0.00045 0.00059 0.00013 1.12289 D51 -2.01376 0.00001 -0.00052 0.00001 -0.00051 -2.01427 D52 -0.99330 0.00002 -0.00069 0.00058 -0.00010 -0.99341 D53 2.15336 0.00001 -0.00075 0.00000 -0.00074 2.15262 D54 1.12753 0.00000 0.00029 0.00060 0.00088 1.12841 D55 -0.97762 -0.00000 0.00034 0.00049 0.00082 -0.97680 D56 -3.06425 0.00001 0.00029 0.00064 0.00093 -3.06332 D57 -1.08239 -0.00000 -0.00019 0.00078 0.00059 -1.08180 D58 3.09565 -0.00001 -0.00014 0.00066 0.00053 3.09617 D59 1.00902 0.00000 -0.00018 0.00082 0.00063 1.00965 D60 -3.12184 0.00000 0.00024 0.00066 0.00090 -3.12094 D61 1.05619 -0.00000 0.00029 0.00055 0.00084 1.05703 D62 -1.03043 0.00001 0.00025 0.00070 0.00095 -1.02949 D63 1.96221 -0.00001 -0.00058 -0.00018 -0.00075 1.96146 D64 -1.22033 -0.00000 -0.00107 0.00061 -0.00046 -1.22079 D65 -2.13044 0.00000 -0.00034 -0.00009 -0.00043 -2.13087 D66 0.97020 0.00001 -0.00083 0.00070 -0.00014 0.97006 D67 -0.07496 0.00000 -0.00086 0.00028 -0.00057 -0.07553 D68 3.02568 0.00001 -0.00135 0.00107 -0.00028 3.02540 D69 -0.00093 0.00000 -0.00016 -0.00022 -0.00038 -0.00131 D70 -3.14158 -0.00001 -0.00020 -0.00020 -0.00040 3.14121 D71 3.13581 0.00002 -0.00010 0.00033 0.00023 3.13604 D72 -0.00484 0.00001 -0.00013 0.00035 0.00021 -0.00462 D73 3.14123 0.00001 0.00011 0.00027 0.00038 -3.14158 D74 0.00721 0.00001 0.00024 0.00006 0.00030 0.00751 D75 0.00438 -0.00001 0.00006 -0.00028 -0.00022 0.00416 D76 -3.12963 -0.00001 0.00018 -0.00048 -0.00030 -3.12993 D77 -3.13876 -0.00001 0.00008 -0.00017 -0.00010 -3.13885 D78 0.00297 -0.00001 0.00000 -0.00009 -0.00009 0.00288 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00184 D80 -3.13955 0.00000 0.00004 -0.00011 -0.00007 -3.13962 D81 -0.00113 0.00000 0.00004 0.00005 0.00009 -0.00103 D82 -3.14135 0.00000 -0.00001 0.00003 0.00003 -3.14133 D83 3.13276 0.00000 -0.00008 0.00026 0.00018 3.13293 D84 -0.00747 0.00000 -0.00013 0.00024 0.00011 -0.00736 D85 0.00032 0.00000 -0.00040 0.00044 0.00004 0.00036 D86 -3.13551 -0.00000 -0.00039 0.00000 -0.00039 -3.13589 D87 3.13844 -0.00000 0.00015 -0.00008 0.00007 3.13851 D88 0.00261 -0.00001 0.00017 -0.00052 -0.00035 0.00226 D89 -3.05490 -0.00003 -0.00189 -0.00174 -0.00362 -3.05852 D90 0.08725 -0.00002 -0.00184 -0.00168 -0.00351 0.08374 D91 0.09031 -0.00002 -0.00246 -0.00119 -0.00366 0.08665 D92 -3.05073 -0.00002 -0.00241 -0.00114 -0.00355 -3.05427 D93 -3.14134 -0.00000 0.00013 -0.00009 0.00004 -3.14130 D94 0.00171 -0.00000 -0.00000 -0.00006 -0.00006 0.00165 D95 0.00012 -0.00000 0.00020 -0.00016 0.00003 0.00016 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14008 D97 3.14098 0.00000 -0.00020 0.00015 -0.00005 3.14093 D98 -0.00208 0.00000 -0.00007 0.00012 0.00006 -0.00202 D99 -0.00196 0.00000 -0.00015 0.00017 0.00002 -0.00194 D100 3.13817 0.00000 -0.00002 0.00014 0.00012 3.13829 D101 -3.13698 -0.00000 -0.00010 -0.00010 -0.00020 -3.13718 D102 0.01104 -0.00001 -0.00023 -0.00025 -0.00047 0.01056 D103 0.00406 -0.00000 -0.00015 -0.00016 -0.00031 0.00376 D104 -3.13111 -0.00001 -0.00028 -0.00031 -0.00058 -3.13169 D105 3.13795 0.00000 0.00009 0.00008 0.00017 3.13812 D106 -0.00165 0.00000 0.00007 0.00004 0.00011 -0.00153 D107 -0.00310 0.00000 0.00014 0.00014 0.00027 -0.00283 D108 3.14049 0.00000 0.00012 0.00010 0.00022 3.14070 D109 -0.00230 0.00000 0.00007 0.00004 0.00011 -0.00219 D110 -3.14071 -0.00000 -0.00002 0.00001 -0.00001 -3.14072 D111 3.13297 0.00001 0.00019 0.00019 0.00038 3.13335 D112 -0.00543 0.00000 0.00010 0.00016 0.00026 -0.00518 D113 0.00039 -0.00000 -0.00004 -0.00000 -0.00004 0.00035 D114 -3.14002 -0.00000 -0.00005 -0.00003 -0.00008 -3.14011 D115 3.13996 0.00000 -0.00002 0.00004 0.00002 3.13998 D116 -0.00045 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00049 0.00000 0.00003 0.00009 0.00013 -0.00036 D118 -3.14099 0.00000 -0.00002 0.00006 0.00004 -3.14094 D119 3.13793 0.00000 0.00012 0.00013 0.00025 3.13818 D120 -0.00257 0.00000 0.00007 0.00010 0.00016 -0.00240 D121 0.00144 -0.00000 -0.00005 -0.00011 -0.00016 0.00127 D122 -3.14125 -0.00000 0.00000 -0.00008 -0.00008 -3.14133 D123 -3.14133 -0.00000 -0.00003 -0.00009 -0.00012 -3.14145 D124 -0.00083 -0.00000 0.00002 -0.00006 -0.00004 -0.00087 Item Value Threshold Converged? Maximum Force 0.000152 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.015479 0.000006 NO RMS Displacement 0.002730 0.000004 NO Predicted change in Energy=-8.269951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763892 -1.774216 2.577359 2 9 0 -3.577142 -1.134404 1.746444 3 9 0 -7.049620 -1.130850 -1.416477 4 8 0 -0.881886 0.268410 -1.281389 5 7 0 -2.119683 2.066172 0.704126 6 7 0 1.551084 -1.021786 0.243718 7 7 0 -1.795497 2.768389 -0.418055 8 7 0 -3.446605 3.818815 0.717253 9 7 0 8.663452 1.007640 -1.655590 10 6 0 -1.573166 -0.219321 -0.146019 11 6 0 -0.893410 -1.576437 0.263998 12 6 0 -1.441564 0.811916 1.010938 13 6 0 -3.058183 -0.468828 -0.480309 14 6 0 -0.817618 -2.550861 -0.926004 15 6 0 0.479463 -1.400974 0.874427 16 6 0 -3.987191 -0.909675 0.467660 17 6 0 -3.547541 -0.264767 -1.776580 18 6 0 2.665701 -0.991936 1.065282 19 6 0 -5.326845 -1.139644 0.187832 20 6 0 -4.884671 -0.481637 -2.109782 21 6 0 -3.104460 2.708877 1.361119 22 6 0 2.426172 -1.368736 2.365665 23 6 0 -5.751992 -0.915658 -1.115996 24 6 0 3.960386 -0.571658 0.499073 25 6 0 -2.622868 3.804435 -0.363575 26 6 0 5.147105 -0.614170 1.254156 27 6 0 4.024135 -0.113469 -0.829335 28 6 0 6.356351 -0.209807 0.706845 29 6 0 5.228728 0.292737 -1.388093 30 6 0 6.406307 0.248232 -0.622243 31 6 0 7.651599 0.665758 -1.191708 32 1 0 -1.533327 -2.015800 1.033602 33 1 0 -0.382857 1.025984 1.170106 34 1 0 -1.872694 0.427500 1.934197 35 1 0 -0.168026 -2.151304 -1.705714 36 1 0 -1.810446 -2.723011 -1.348510 37 1 0 -0.414886 -3.511779 -0.594879 38 1 0 -1.070460 1.225906 -1.351307 39 1 0 -2.850648 0.066109 -2.536777 40 1 0 -6.007099 -1.479488 0.958960 41 1 0 -5.250805 -0.320199 -3.117018 42 1 0 -3.527527 2.343304 2.285978 43 1 0 3.115576 -1.425762 3.194895 44 1 0 -2.623766 4.570492 -1.126562 45 1 0 5.132573 -0.971078 2.278045 46 1 0 3.113944 -0.079385 -1.415541 47 1 0 7.263517 -0.248491 1.299670 48 1 0 5.264100 0.645267 -2.413105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465910 0.000000 3 F 8.798614 4.697040 0.000000 4 O 4.665923 4.289530 6.325909 0.000000 5 N 5.154860 3.668010 6.246774 2.950655 0.000000 6 N 2.575209 5.345051 8.760152 3.147999 4.818920 7 N 6.013172 4.805321 6.618664 2.798201 1.362900 8 N 7.243636 5.060697 6.483341 4.814325 2.198329 9 N 9.384010 12.883879 15.859728 9.581230 11.088948 10 C 3.911052 2.904258 5.695305 1.415915 2.498981 11 C 2.852614 3.097654 6.396989 2.406619 3.868600 12 C 3.742431 2.981581 6.412252 2.421446 1.458470 13 C 5.065730 2.381331 4.152861 2.433417 2.951253 14 C 3.921467 4.094301 6.410526 2.842308 5.066526 15 C 1.766405 4.157826 7.874535 3.047565 4.336549 16 C 5.269824 1.361591 3.602411 3.753662 3.521245 17 C 6.310600 3.628890 3.625511 2.763189 3.691336 18 C 2.552492 6.281510 10.028255 4.436294 5.690550 19 C 6.573400 2.343237 2.354111 4.888649 4.563957 20 C 7.452940 4.123859 2.364139 4.155851 4.696229 21 C 6.044957 3.891364 6.166265 4.228305 1.347031 22 C 1.724066 6.039712 10.205480 5.188882 5.934990 23 C 7.538881 3.601581 1.349235 5.014709 5.039625 24 C 3.997873 7.660740 11.189382 5.227174 6.630795 25 C 7.158253 5.454810 6.712807 4.046836 2.101128 26 C 4.723255 8.753599 12.496374 6.599748 7.764856 27 C 4.999283 8.090511 11.135882 4.941582 6.696928 28 C 6.100967 10.030450 13.604296 7.521558 8.776289 29 C 6.319167 9.455443 12.360633 6.111594 7.843571 30 C 6.794453 10.353338 13.549710 7.317966 8.817974 31 C 8.221913 11.745550 14.812298 8.543201 10.051533 32 H 2.778266 2.337131 6.100452 3.316802 4.137011 33 H 3.337142 3.899090 7.469142 2.613958 2.077425 34 H 3.494681 2.319469 6.360506 3.368531 2.063813 35 H 4.399475 4.957172 6.962853 2.558254 5.234826 36 H 4.789559 3.901747 5.476180 3.132942 5.219695 37 H 3.804174 4.597126 7.096728 3.870299 5.975557 38 H 5.272570 4.631477 6.427200 0.978391 2.455957 39 H 6.527333 4.507217 4.507677 2.343705 3.877888 40 H 6.967955 2.577577 2.617461 5.860215 5.267698 41 H 8.409321 5.207432 2.604752 4.775296 5.486332 42 H 5.954423 3.519661 6.179244 4.902113 2.135669 43 H 2.456255 6.853858 11.166151 6.235947 6.767974 44 H 8.090153 6.458245 7.223402 4.643924 3.142791 45 H 4.451966 8.727452 12.731098 7.097860 8.018562 46 H 4.933401 7.475416 10.217808 4.013179 6.040468 47 H 6.797459 10.885970 14.595270 8.560177 9.682809 48 H 7.142164 9.931598 12.481009 6.260667 8.139801 6 7 8 9 10 6 N 0.000000 7 N 5.099311 0.000000 8 N 6.973703 2.262405 0.000000 9 N 7.636212 10.678078 12.656483 0.000000 10 C 3.249121 3.008296 4.534484 10.419818 0.000000 11 C 2.506711 4.489596 5.986067 10.084438 1.572243 12 C 3.592636 2.448484 3.626000 10.452753 1.555416 13 C 4.698438 3.475316 4.468658 11.872572 1.542491 14 C 3.052388 5.432189 7.084111 10.153124 2.572024 15 C 1.299980 4.922351 6.533368 8.898320 2.578934 16 C 5.543935 4.372204 4.765831 12.970084 2.584707 17 C 5.536304 3.757031 4.785921 12.277704 2.561045 18 C 1.385001 6.020185 7.786188 6.882912 4.475732 19 C 6.879166 5.301909 5.329344 14.273663 3.879247 20 C 6.873840 4.792453 5.343599 13.637298 3.858917 21 C 6.069639 2.209612 1.328001 12.266968 3.631895 22 C 2.321381 6.533559 8.007337 7.792389 4.860496 23 C 7.429334 5.450979 5.575917 14.553188 4.346070 24 C 2.464256 6.717680 8.613209 5.408844 5.582158 25 C 6.409609 1.326990 1.359021 11.699248 4.164111 26 C 3.757460 7.901755 9.684600 4.843716 6.875932 27 C 2.844726 6.507102 8.582933 4.843846 5.639850 28 C 4.895343 8.751439 10.598483 3.519374 7.975256 29 C 4.232711 7.510630 9.598287 3.518518 6.933305 30 C 5.092742 8.582684 10.565187 2.596000 8.007333 31 C 6.490342 9.709131 11.694273 1.164439 9.325938 32 H 3.335502 5.006446 6.148450 10.970290 2.149519 33 H 2.965078 2.748415 4.170315 9.477374 2.167904 34 H 4.084165 3.319460 3.931814 11.146009 2.198953 35 H 2.833980 5.339486 7.229258 9.379577 2.853003 36 H 4.090139 5.569690 7.052650 11.122706 2.787607 37 H 3.281517 6.432563 8.040561 10.196396 3.519001 38 H 3.803777 1.943165 4.080218 9.741113 1.947848 39 H 5.318827 3.592304 5.002667 11.586090 2.725647 40 H 7.605734 6.138259 5.889530 15.107838 4.740123 41 H 7.619218 5.363108 5.923530 14.053665 4.728852 42 H 6.425492 3.239201 2.155128 12.881768 4.037472 43 H 3.364561 7.400199 8.758225 7.760644 5.882304 44 H 7.112004 2.106083 2.154469 11.847999 5.000753 45 H 4.119238 8.321702 9.948941 5.644105 7.169949 46 H 2.466534 5.762587 7.923734 5.660061 4.858010 47 H 5.860453 9.701437 11.471220 3.503035 8.954208 48 H 4.860480 7.637132 9.785036 3.501533 7.255026 11 12 13 14 15 11 C 0.000000 12 C 2.561763 0.000000 13 C 2.543037 2.545109 0.000000 14 C 1.539918 3.930562 3.090895 0.000000 15 C 1.512676 2.933575 3.901172 2.499242 0.000000 16 C 3.171362 3.120776 1.398588 3.831708 4.511965 17 C 3.595671 3.655768 1.400511 3.660899 4.953338 18 C 3.694722 4.486253 5.951919 4.304530 2.232348 19 C 4.455552 4.425098 2.458299 4.854410 5.852599 20 C 4.771120 4.823604 2.447735 4.714227 6.206820 21 C 4.945335 2.546823 3.672983 6.174578 5.474691 22 C 3.934434 4.642189 6.244001 4.770187 2.452449 23 C 5.093804 5.107656 2.803634 5.201733 6.559599 24 C 4.962275 5.599763 7.087317 5.364458 3.597983 25 C 5.686710 3.498562 4.296964 6.630614 6.184932 26 C 6.196305 6.745624 8.387863 6.639412 4.748699 27 C 5.245751 5.840960 7.099812 5.421513 4.138258 28 C 7.390725 7.870443 9.492622 7.720917 5.998731 29 C 6.610884 7.107580 8.371198 6.697603 5.526588 30 C 7.576325 8.035801 9.492675 7.753211 6.331459 31 C 8.953418 9.357277 10.793183 9.063381 7.744665 32 H 1.093080 2.829295 2.647685 2.153738 2.110609 33 H 2.802552 1.091797 3.480762 4.168515 2.592517 34 H 2.786455 1.089062 2.835247 4.261991 3.162131 35 H 2.176331 4.216962 3.561650 1.090671 2.763941 36 H 2.180772 4.266003 2.718816 1.092636 3.454405 37 H 2.170760 4.725152 4.032331 1.093252 2.722907 38 H 3.239396 2.426790 2.753507 3.809039 3.775798 39 H 3.791185 3.889477 2.135015 3.684607 4.987814 40 H 5.161608 5.108556 3.433517 5.624202 6.487588 41 H 5.656528 5.729924 3.432480 5.424901 7.066519 42 H 5.137252 2.884808 3.972494 6.450836 5.662867 43 H 4.968382 5.526699 7.248320 5.806692 3.512019 44 H 6.535482 4.482566 5.099128 7.349561 7.020853 45 H 6.382423 6.928486 8.657324 6.940203 4.879179 46 H 4.595748 5.237831 6.254716 4.669584 3.732431 47 H 8.328956 8.774182 10.476372 8.692484 6.894377 48 H 7.072325 7.531121 8.616107 7.029509 6.155300 16 17 18 19 20 16 C 0.000000 17 C 2.376091 0.000000 18 C 6.680187 6.870905 0.000000 19 C 1.387754 2.791101 8.041923 0.000000 20 C 2.762588 1.394982 8.206678 2.430539 0.000000 21 C 3.830326 4.345576 6.861362 4.596380 5.039413 22 C 6.704057 7.352699 1.374899 8.056346 8.617714 23 C 2.371187 2.391575 8.696054 1.389564 1.388607 24 C 7.954824 7.851226 1.474257 9.309787 9.222216 25 C 4.977465 4.405680 7.281193 5.662107 5.151253 26 C 9.172855 9.214354 2.517091 10.541196 10.581597 27 C 8.154600 7.632198 2.491309 9.461950 9.007882 28 C 10.369951 10.210656 3.789604 11.731626 11.591715 29 C 9.477488 8.802536 3.773399 10.768258 10.168645 30 C 10.514439 10.033681 4.286944 11.842689 11.411909 31 C 11.861574 11.252942 5.718490 13.175835 12.622102 32 H 2.750500 3.875603 4.322168 3.984188 4.844174 33 H 4.151076 4.512674 3.657417 5.486149 5.770348 34 H 2.899976 4.129674 4.833926 4.175750 5.123700 35 H 4.566314 3.871067 4.129475 5.587700 5.019741 36 H 3.365246 3.040346 5.372048 4.151200 3.879968 37 H 4.545470 4.664014 4.312281 5.510626 5.608535 38 H 4.046810 2.922138 4.971683 5.107014 4.247257 39 H 3.357161 1.083069 6.672661 3.874130 2.149326 40 H 2.155479 3.874035 8.687144 1.082995 3.416537 41 H 3.846313 2.168169 8.978527 3.405776 1.083809 42 H 3.754922 4.827713 7.139328 4.446424 5.398596 43 H 7.625841 8.394081 2.219424 8.966535 9.645461 44 H 5.867938 4.965442 7.982684 6.452900 5.621603 45 H 9.297923 9.606417 2.748943 10.667560 10.947044 46 H 7.393372 6.673837 2.681073 8.656897 8.038757 47 H 11.300789 11.240220 4.663428 12.670736 12.619715 48 H 9.813412 8.881349 4.640182 11.050742 10.215649 21 22 23 24 25 21 C 0.000000 22 C 6.944345 0.000000 23 C 5.126673 8.899978 0.000000 24 C 7.836905 2.544270 9.851754 0.000000 25 C 2.099225 7.726788 5.712865 7.951955 0.000000 26 C 8.896202 3.034518 11.157905 1.407218 9.083701 27 C 7.973744 3.786451 9.813172 1.406652 7.729784 28 C 9.922385 4.420532 12.265111 2.432027 9.893752 29 C 9.101534 4.970464 11.050361 2.432543 8.661942 30 C 10.022134 5.232939 12.223856 2.812845 9.707703 31 C 11.242067 6.640720 13.496772 4.244407 10.775054 32 H 4.989819 4.227377 4.860887 5.705449 6.083941 33 H 3.205579 3.880037 6.150110 4.676164 3.884536 34 H 2.655249 4.678983 5.114362 6.089558 4.152855 35 H 6.453639 4.890645 5.749370 4.939651 6.580153 36 H 6.206606 5.794660 4.342393 6.429959 6.651141 37 H 7.053814 4.629154 5.957861 5.383683 7.645631 38 H 3.700488 5.724901 5.153485 5.653721 3.167712 39 H 4.716167 7.344219 3.376430 7.484204 4.330101 40 H 5.111696 8.550506 2.165278 10.019302 6.412640 41 H 5.816855 9.491851 2.147056 9.898757 5.612496 42 H 1.080738 7.016561 5.209847 8.231578 3.158075 43 H 7.690697 1.079885 9.873082 2.951382 8.540926 44 H 3.144079 8.542362 6.315358 8.510902 1.081200 45 H 9.068161 2.736863 11.401594 2.167557 9.483172 46 H 7.358858 4.053761 8.910325 2.150475 7.007261 47 H 10.781686 5.078504 13.254585 3.414099 10.813566 48 H 9.409360 5.911572 11.201485 3.414873 8.739862 26 27 28 29 30 26 C 0.000000 27 C 2.419235 0.000000 28 C 1.387564 2.794344 0.000000 29 C 2.794749 1.388617 2.431635 0.000000 30 C 2.418718 2.418358 1.406687 1.405417 0.000000 31 C 3.727325 3.727868 2.459428 2.459271 1.431563 32 H 6.829450 6.162369 8.100333 7.544491 8.420537 33 H 5.768679 4.971690 6.867220 6.210630 7.064712 34 H 7.129174 6.534704 8.344444 7.841299 8.666567 35 H 6.274889 4.742893 7.222005 5.932890 7.081916 36 H 7.721955 6.412612 8.788472 7.658085 8.767598 37 H 6.538411 5.595391 7.645074 6.852293 7.788909 38 H 6.988022 5.293514 7.839311 6.368040 7.575581 39 H 8.876825 7.085920 9.765554 8.163771 9.454619 40 H 11.191613 10.280548 12.431032 11.614356 12.632413 41 H 11.283179 9.555143 12.221301 10.638867 11.934625 42 H 9.222829 8.530447 10.329719 9.714712 10.560688 43 H 2.924425 4.329206 4.262812 5.331269 5.310528 44 H 9.640279 8.137716 10.337076 8.945907 10.023895 45 H 1.084409 3.408803 2.132096 3.879052 3.394228 46 H 3.398091 1.083166 3.877465 2.147450 3.402398 47 H 2.148253 3.878722 1.084384 3.414288 2.162243 48 H 3.879261 2.149772 3.414418 1.084517 2.160893 31 32 33 34 35 31 C 0.000000 32 H 9.823728 0.000000 33 H 8.382149 3.254945 0.000000 34 H 10.026974 2.626015 1.778098 0.000000 35 H 8.327459 3.063701 4.290881 4.775466 0.000000 36 H 10.051797 2.500280 4.736708 4.550358 1.775383 37 H 9.103637 2.478067 4.869034 4.902994 1.773637 38 H 8.741485 4.051012 2.621125 3.474992 3.513622 39 H 10.604998 4.337890 4.555474 4.590926 3.578274 40 H 13.992408 4.506422 6.160688 4.656285 6.453418 41 H 13.082468 5.824290 6.624845 6.122537 5.583849 42 H 11.827144 4.954500 3.587402 2.555881 6.886316 43 H 6.647725 5.160584 4.727564 5.468709 5.943435 44 H 10.992466 7.016737 4.781202 5.205453 7.179736 45 H 4.589544 6.861072 5.969569 7.151785 6.734956 46 H 4.603874 5.598672 4.487207 6.028618 3.892091 47 H 2.682057 8.976560 7.752942 9.183134 8.238985 48 H 2.681861 8.072551 6.698692 8.359443 6.150546 36 37 38 39 40 36 H 0.000000 37 H 1.771356 0.000000 38 H 4.017652 4.842275 0.000000 39 H 3.205181 4.743963 2.433010 0.000000 40 H 4.947997 6.149591 6.084973 4.957038 0.000000 41 H 4.553812 6.319295 4.794107 2.499333 4.304594 42 H 6.467257 7.229790 4.529415 5.376128 4.745839 43 H 6.825765 5.583727 6.724745 8.406757 9.392842 44 H 7.342066 8.395531 3.694526 4.725426 7.238688 45 H 8.026624 6.744121 7.515089 9.380304 11.229015 46 H 5.589531 4.990737 4.383737 6.070807 9.528482 47 H 9.771024 8.555480 8.868862 10.821906 13.331942 48 H 7.907456 7.268966 6.449125 8.136330 11.955139 41 42 43 44 45 41 H 0.000000 42 H 6.265485 0.000000 43 H 10.538446 7.691736 0.000000 44 H 5.897636 4.174036 9.357889 0.000000 45 H 11.719424 9.272677 2.261776 10.122309 0.000000 46 H 8.539440 7.979962 4.803005 7.390952 4.302623 47 H 13.271042 11.141671 4.709911 11.263550 2.453624 48 H 10.582574 10.112241 6.352557 8.903989 4.963543 46 47 48 46 H 0.000000 47 H 4.961847 0.000000 48 H 2.478594 4.310588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691097 0.0621328 0.0589302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.5348448067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000016 -0.000036 -0.000132 Rot= 1.000000 -0.000068 0.000001 0.000007 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1639 728. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1639 728. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319664 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010711 -0.000042132 0.000070892 2 9 0.000003979 0.000008978 0.000017988 3 9 0.000047308 0.000005197 0.000006833 4 8 -0.000005208 -0.000104893 0.000012786 5 7 0.000040279 -0.000068150 -0.000063982 6 7 -0.000018822 -0.000009393 -0.000025455 7 7 -0.000077475 -0.000044746 0.000035142 8 7 -0.000092362 0.000017767 0.000000905 9 7 0.000081744 -0.000057257 0.000010364 10 6 0.000069173 0.000061286 -0.000095397 11 6 -0.000006143 -0.000039944 0.000042335 12 6 0.000012456 0.000013811 0.000057670 13 6 -0.000006767 -0.000031184 0.000082158 14 6 0.000004091 0.000014055 0.000001468 15 6 0.000013539 0.000051120 -0.000079781 16 6 -0.000012156 0.000014393 -0.000058401 17 6 -0.000027403 -0.000004254 -0.000026258 18 6 0.000006315 0.000000496 0.000005476 19 6 0.000043384 -0.000003378 0.000030964 20 6 0.000049226 0.000016633 -0.000003060 21 6 0.000015752 0.000099664 -0.000027717 22 6 -0.000015028 0.000003065 -0.000021045 23 6 -0.000091514 -0.000005896 -0.000016130 24 6 -0.000011673 0.000002653 0.000006316 25 6 0.000047662 0.000033378 0.000095942 26 6 -0.000009848 -0.000002994 0.000035144 27 6 0.000014618 -0.000002702 -0.000019050 28 6 0.000031940 -0.000010482 0.000007224 29 6 -0.000010964 0.000004252 -0.000036481 30 6 0.000050327 -0.000058221 0.000041806 31 6 -0.000145778 0.000126351 -0.000036607 32 1 0.000001008 0.000017939 -0.000023107 33 1 -0.000001784 -0.000018838 0.000014136 34 1 -0.000000261 -0.000005745 0.000001980 35 1 0.000005299 0.000003994 -0.000015963 36 1 0.000002444 0.000007047 0.000004362 37 1 -0.000002221 0.000006866 -0.000000021 38 1 0.000004776 0.000021920 -0.000003484 39 1 -0.000004218 -0.000004303 -0.000002200 40 1 -0.000004466 -0.000001910 -0.000002708 41 1 -0.000006287 0.000002873 -0.000002926 42 1 0.000006910 -0.000010854 -0.000016769 43 1 -0.000012284 -0.000014199 -0.000002446 44 1 -0.000002996 -0.000007832 0.000013572 45 1 0.000006937 0.000015263 -0.000019066 46 1 0.000002055 0.000003515 0.000004286 47 1 -0.000005658 -0.000003152 -0.000005313 48 1 -0.000000617 -0.000000053 0.000003617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145778 RMS 0.000037398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131856 RMS 0.000024663 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= -6.85D-07 DEPred=-8.27D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.48D-02 DXMaxT set to 3.71D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00210 0.00247 0.00353 0.00624 0.00710 Eigenvalues --- 0.00939 0.01060 0.01169 0.01458 0.01481 Eigenvalues --- 0.01581 0.01650 0.01698 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02101 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02195 0.02214 0.02227 Eigenvalues --- 0.02239 0.02252 0.02335 0.02435 0.02446 Eigenvalues --- 0.02701 0.02914 0.03731 0.04048 0.04778 Eigenvalues --- 0.04910 0.05238 0.05508 0.05616 0.05670 Eigenvalues --- 0.05801 0.06665 0.07915 0.09359 0.12858 Eigenvalues --- 0.14705 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16029 0.16059 0.16130 0.17052 Eigenvalues --- 0.17364 0.18816 0.19027 0.21891 0.22268 Eigenvalues --- 0.22560 0.23022 0.23210 0.23597 0.24063 Eigenvalues --- 0.24080 0.24587 0.24785 0.24866 0.24955 Eigenvalues --- 0.25000 0.25003 0.25023 0.25087 0.25548 Eigenvalues --- 0.26312 0.26763 0.27548 0.28472 0.29284 Eigenvalues --- 0.30829 0.31746 0.32387 0.33311 0.34419 Eigenvalues --- 0.34520 0.34605 0.34651 0.34847 0.35086 Eigenvalues --- 0.35227 0.35424 0.35431 0.35448 0.35539 Eigenvalues --- 0.35575 0.35618 0.35647 0.35876 0.36017 Eigenvalues --- 0.36293 0.39006 0.40643 0.41117 0.41768 Eigenvalues --- 0.42394 0.42842 0.43326 0.44752 0.45057 Eigenvalues --- 0.46035 0.46106 0.46492 0.46784 0.46950 Eigenvalues --- 0.47136 0.47517 0.47782 0.48360 0.50951 Eigenvalues --- 0.51857 0.52170 0.53726 0.54810 0.59793 Eigenvalues --- 0.61586 0.64615 1.25525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.85100136D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92454 0.74327 -0.42155 -0.23436 -0.03973 RFO-DIIS coefs: 0.04490 -0.01785 0.00079 Iteration 1 RMS(Cart)= 0.00186018 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33802 0.00006 -0.00032 0.00026 -0.00006 3.33796 R2 3.25801 -0.00001 0.00009 -0.00005 0.00005 3.25806 R3 2.57303 0.00002 -0.00004 0.00005 0.00001 2.57305 R4 2.54968 -0.00005 0.00005 -0.00011 -0.00005 2.54963 R5 2.67569 -0.00003 0.00018 -0.00019 -0.00001 2.67568 R6 1.84889 0.00002 0.00007 -0.00003 0.00004 1.84893 R7 2.57551 -0.00007 0.00029 -0.00032 -0.00003 2.57548 R8 2.75611 0.00005 0.00020 -0.00015 0.00006 2.75617 R9 2.54552 0.00007 -0.00021 0.00024 0.00003 2.54555 R10 2.45661 -0.00001 0.00004 -0.00003 0.00000 2.45661 R11 2.61727 0.00001 -0.00006 0.00002 -0.00004 2.61724 R12 2.50765 0.00003 -0.00003 0.00004 0.00001 2.50766 R13 2.50956 -0.00001 0.00018 -0.00023 -0.00004 2.50952 R14 2.56818 -0.00002 -0.00009 0.00004 -0.00004 2.56814 R15 2.20047 0.00005 -0.00005 0.00005 -0.00001 2.20046 R16 2.97111 -0.00002 0.00022 -0.00018 0.00004 2.97115 R17 2.93931 0.00006 -0.00001 0.00003 0.00002 2.93933 R18 2.91489 0.00000 -0.00024 0.00032 0.00008 2.91496 R19 2.91002 -0.00002 0.00003 0.00000 0.00003 2.91005 R20 2.85854 -0.00003 0.00017 -0.00014 0.00003 2.85858 R21 2.06562 -0.00002 0.00007 -0.00009 -0.00001 2.06561 R22 2.06320 -0.00000 -0.00001 0.00002 0.00001 2.06321 R23 2.05803 0.00000 0.00009 -0.00010 -0.00000 2.05803 R24 2.64295 -0.00003 0.00002 0.00002 0.00005 2.64299 R25 2.64658 0.00003 -0.00015 0.00013 -0.00003 2.64656 R26 2.06107 0.00001 -0.00008 0.00006 -0.00002 2.06105 R27 2.06478 -0.00001 0.00004 -0.00005 -0.00001 2.06477 R28 2.06595 -0.00000 0.00002 -0.00003 -0.00001 2.06594 R29 2.62248 -0.00002 0.00000 -0.00005 -0.00005 2.62243 R30 2.63613 -0.00002 0.00008 -0.00007 0.00001 2.63615 R31 2.04670 -0.00000 0.00003 -0.00002 0.00000 2.04671 R32 2.59818 0.00001 0.00000 0.00001 0.00001 2.59819 R33 2.78594 0.00000 0.00002 0.00003 0.00005 2.78600 R34 2.62590 0.00002 0.00001 0.00005 0.00005 2.62595 R35 2.04656 0.00000 -0.00001 0.00001 0.00001 2.04657 R36 2.62409 0.00002 -0.00007 0.00004 -0.00002 2.62406 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04230 -0.00002 0.00007 -0.00007 0.00000 2.04230 R39 2.04069 -0.00001 0.00001 -0.00001 -0.00000 2.04068 R40 2.65926 0.00002 -0.00006 0.00006 0.00000 2.65926 R41 2.65819 0.00001 -0.00005 0.00011 0.00006 2.65825 R42 2.04317 -0.00001 0.00008 -0.00009 -0.00000 2.04317 R43 2.62212 0.00002 -0.00004 0.00000 -0.00004 2.62208 R44 2.04924 -0.00002 0.00008 -0.00007 0.00001 2.04924 R45 2.62411 -0.00001 0.00004 -0.00007 -0.00003 2.62407 R46 2.04689 -0.00000 0.00001 -0.00004 -0.00002 2.04686 R47 2.65825 0.00001 -0.00003 0.00007 0.00004 2.65829 R48 2.04919 -0.00001 0.00002 -0.00001 0.00001 2.04920 R49 2.65585 0.00001 -0.00006 0.00005 -0.00001 2.65585 R50 2.04944 -0.00000 0.00002 0.00000 0.00002 2.04946 R51 2.70526 -0.00003 0.00009 -0.00010 -0.00002 2.70524 A1 1.55798 -0.00003 0.00019 -0.00018 0.00001 1.55798 A2 1.87581 0.00002 0.00019 -0.00031 -0.00011 1.87570 A3 2.10100 0.00009 0.00042 -0.00020 0.00022 2.10122 A4 1.90673 -0.00006 -0.00021 0.00019 -0.00003 1.90670 A5 2.27527 -0.00002 -0.00019 0.00002 -0.00016 2.27510 A6 1.96265 -0.00002 0.00015 -0.00012 0.00003 1.96267 A7 1.79277 0.00002 0.00065 -0.00063 0.00002 1.79279 A8 1.79321 -0.00008 0.00077 -0.00075 0.00002 1.79323 A9 1.87063 -0.00004 0.00025 -0.00032 -0.00007 1.87056 A10 1.90367 0.00007 0.00020 -0.00011 0.00010 1.90377 A11 1.93047 0.00000 -0.00016 0.00025 0.00009 1.93056 A12 1.91955 -0.00002 0.00037 -0.00037 0.00000 1.91955 A13 1.91042 0.00002 -0.00020 0.00013 -0.00007 1.91035 A14 1.92826 -0.00003 -0.00044 0.00039 -0.00005 1.92822 A15 1.94545 -0.00001 -0.00007 0.00003 -0.00004 1.94541 A16 1.97959 -0.00000 0.00043 -0.00041 0.00002 1.97961 A17 1.85194 -0.00000 0.00009 -0.00010 -0.00001 1.85193 A18 1.91833 -0.00000 0.00007 -0.00006 0.00001 1.91834 A19 1.89500 0.00001 -0.00027 0.00031 0.00005 1.89504 A20 1.86902 0.00001 -0.00030 0.00027 -0.00004 1.86898 A21 1.95449 0.00010 0.00028 -0.00019 0.00009 1.95458 A22 1.88905 -0.00000 0.00005 0.00008 0.00013 1.88919 A23 1.87322 -0.00005 -0.00027 0.00008 -0.00019 1.87303 A24 1.89703 -0.00002 0.00013 -0.00003 0.00009 1.89712 A25 1.94235 -0.00003 -0.00027 0.00013 -0.00014 1.94221 A26 1.90656 0.00001 0.00009 -0.00007 0.00002 1.90658 A27 2.14550 0.00001 -0.00036 0.00030 -0.00006 2.14544 A28 2.10996 -0.00000 0.00020 -0.00015 0.00005 2.11001 A29 2.02772 -0.00001 0.00016 -0.00015 0.00001 2.02773 A30 1.92831 0.00001 -0.00020 0.00016 -0.00004 1.92828 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91798 -0.00001 0.00010 -0.00011 -0.00001 1.91798 A33 1.89913 0.00000 0.00001 0.00001 0.00002 1.89915 A34 1.89560 0.00000 0.00003 0.00001 0.00004 1.89564 A35 1.88953 0.00001 0.00001 -0.00001 0.00000 1.88953 A36 1.97864 0.00002 -0.00016 0.00015 -0.00000 1.97864 A37 2.10676 -0.00002 0.00016 -0.00008 0.00008 2.10684 A38 2.19715 0.00000 -0.00002 -0.00005 -0.00008 2.19708 A39 2.08124 -0.00001 -0.00010 0.00010 0.00000 2.08125 A40 2.04064 -0.00000 0.00021 -0.00020 0.00001 2.04065 A41 2.16131 0.00001 -0.00011 0.00010 -0.00001 2.16129 A42 2.13335 0.00000 -0.00009 0.00009 -0.00000 2.13335 A43 2.05933 0.00000 -0.00001 -0.00003 -0.00004 2.05930 A44 2.09047 -0.00001 0.00010 -0.00006 0.00004 2.09051 A45 1.99866 0.00000 -0.00000 -0.00001 -0.00001 1.99865 A46 2.07724 -0.00001 -0.00002 0.00003 0.00002 2.07726 A47 2.20728 0.00001 0.00002 -0.00003 -0.00001 2.20727 A48 2.04636 0.00000 -0.00002 0.00003 0.00001 2.04637 A49 2.11154 0.00000 0.00001 0.00003 0.00004 2.11159 A50 2.12528 -0.00001 0.00000 -0.00006 -0.00005 2.12523 A51 2.06729 0.00000 -0.00002 0.00002 0.00000 2.06729 A52 2.12074 0.00000 -0.00001 0.00003 0.00002 2.12076 A53 2.09516 -0.00001 0.00003 -0.00005 -0.00003 2.09513 A54 1.92907 0.00008 -0.00032 0.00033 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-3.13980 0.00000 -0.00002 0.00020 0.00018 -3.13962 D26 0.00653 -0.00002 -0.00005 -0.00035 -0.00040 0.00613 D27 3.14126 -0.00001 0.00004 0.00004 0.00008 3.14134 D28 -0.00851 0.00004 0.00040 0.00004 0.00044 -0.00807 D29 3.13822 -0.00000 -0.00016 0.00011 -0.00005 3.13818 D30 -0.92682 0.00002 -0.00021 0.00003 -0.00019 -0.92701 D31 1.24946 0.00001 0.00016 -0.00034 -0.00018 1.24928 D32 -2.98674 0.00002 0.00009 -0.00030 -0.00022 -2.98695 D33 -2.99411 -0.00003 -0.00081 0.00055 -0.00026 -2.99437 D34 -0.81782 -0.00004 -0.00043 0.00018 -0.00026 -0.81807 D35 1.22917 -0.00003 -0.00051 0.00021 -0.00029 1.22887 D36 1.16752 0.00001 -0.00037 0.00021 -0.00016 1.16736 D37 -2.93938 0.00000 0.00000 -0.00016 -0.00015 -2.93953 D38 -0.89240 0.00001 -0.00007 -0.00012 -0.00019 -0.89259 D39 1.14719 0.00005 -0.00003 0.00053 0.00050 1.14769 D40 -0.93894 0.00001 -0.00035 0.00057 0.00022 -0.93872 D41 -3.03927 0.00003 -0.00037 0.00059 0.00022 -3.03905 D42 -3.08917 0.00003 0.00061 -0.00013 0.00047 -3.08870 D43 1.10789 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0.00026 1.05729 D62 -1.02949 -0.00000 0.00042 -0.00014 0.00028 -1.02921 D63 1.96146 0.00001 -0.00022 0.00000 -0.00022 1.96123 D64 -1.22079 0.00000 -0.00097 0.00067 -0.00031 -1.22110 D65 -2.13087 -0.00000 0.00006 -0.00031 -0.00025 -2.13111 D66 0.97006 -0.00001 -0.00069 0.00036 -0.00033 0.96974 D67 -0.07553 0.00001 -0.00039 0.00018 -0.00020 -0.07574 D68 3.02540 0.00000 -0.00114 0.00085 -0.00029 3.02511 D69 -0.00131 0.00001 0.00002 -0.00011 -0.00009 -0.00139 D70 3.14121 -0.00000 -0.00019 0.00011 -0.00008 3.14113 D71 3.13604 0.00001 0.00032 -0.00033 -0.00001 3.13603 D72 -0.00462 0.00000 0.00010 -0.00011 -0.00001 -0.00463 D73 -3.14158 0.00000 0.00006 0.00002 0.00008 -3.14150 D74 0.00751 0.00000 0.00015 -0.00007 0.00008 0.00759 D75 0.00416 -0.00000 -0.00022 0.00023 0.00001 0.00417 D76 -3.12993 0.00000 -0.00013 0.00014 0.00001 -3.12992 D77 -3.13885 -0.00001 -0.00015 0.00015 0.00000 -3.13885 D78 0.00288 -0.00001 -0.00015 0.00014 -0.00001 0.00286 D79 0.00184 -0.00000 0.00007 -0.00007 -0.00000 0.00183 D80 -3.13962 0.00000 0.00006 -0.00007 -0.00002 -3.13964 D81 -0.00103 0.00000 0.00017 -0.00017 0.00001 -0.00103 D82 -3.14133 0.00000 0.00003 -0.00003 -0.00000 -3.14133 D83 3.13293 -0.00000 0.00008 -0.00008 0.00000 3.13294 D84 -0.00736 -0.00000 -0.00007 0.00006 -0.00001 -0.00737 D85 0.00036 0.00000 -0.00052 0.00061 0.00009 0.00045 D86 -3.13589 -0.00001 -0.00054 0.00023 -0.00031 -3.13620 D87 3.13851 0.00001 0.00012 0.00007 0.00018 3.13869 D88 0.00226 -0.00000 0.00010 -0.00031 -0.00021 0.00204 D89 -3.05852 -0.00002 -0.00124 -0.00105 -0.00229 -3.06081 D90 0.08374 -0.00002 -0.00111 -0.00119 -0.00229 0.08144 D91 0.08665 -0.00002 -0.00190 -0.00048 -0.00239 0.08426 D92 -3.05427 -0.00002 -0.00177 -0.00062 -0.00239 -3.05667 D93 -3.14130 -0.00000 0.00019 -0.00020 -0.00001 -3.14131 D94 0.00165 -0.00000 -0.00012 0.00014 0.00002 0.00166 D95 0.00016 -0.00000 0.00020 -0.00019 0.00000 0.00016 D96 -3.14008 -0.00000 -0.00011 0.00014 0.00003 -3.14006 D97 3.14093 0.00000 -0.00030 0.00031 0.00001 3.14094 D98 -0.00202 0.00000 0.00001 -0.00003 -0.00002 -0.00204 D99 -0.00194 0.00000 -0.00016 0.00018 0.00002 -0.00192 D100 3.13829 -0.00000 0.00015 -0.00016 -0.00001 3.13828 D101 -3.13718 -0.00000 -0.00002 -0.00014 -0.00016 -3.13733 D102 0.01056 -0.00001 -0.00011 -0.00021 -0.00032 0.01025 D103 0.00376 -0.00000 -0.00015 -0.00000 -0.00015 0.00361 D104 -3.13169 -0.00000 -0.00024 -0.00007 -0.00031 -3.13200 D105 3.13812 0.00000 0.00000 0.00012 0.00013 3.13824 D106 -0.00153 0.00000 0.00000 0.00010 0.00010 -0.00144 D107 -0.00283 0.00000 0.00013 -0.00001 0.00012 -0.00271 D108 3.14070 0.00000 0.00013 -0.00004 0.00009 3.14080 D109 -0.00219 0.00000 0.00008 0.00003 0.00011 -0.00208 D110 -3.14072 -0.00000 -0.00001 -0.00000 -0.00002 -3.14074 D111 3.13335 0.00001 0.00016 0.00010 0.00027 3.13362 D112 -0.00518 0.00000 0.00007 0.00007 0.00014 -0.00504 D113 0.00035 -0.00000 -0.00004 -0.00001 -0.00005 0.00030 D114 -3.14011 0.00000 -0.00003 -0.00001 -0.00003 -3.14014 D115 3.13998 -0.00000 -0.00004 0.00002 -0.00002 3.13996 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00048 D117 -0.00036 -0.00000 0.00001 -0.00005 -0.00004 -0.00040 D118 -3.14094 -0.00001 -0.00007 -0.00004 -0.00010 -3.14105 D119 3.13818 -0.00000 0.00011 -0.00002 0.00009 3.13827 D120 -0.00240 -0.00000 0.00002 0.00000 0.00002 -0.00238 D121 0.00127 0.00000 -0.00003 0.00004 0.00001 0.00128 D122 -3.14133 0.00001 0.00005 0.00002 0.00007 -3.14126 D123 -3.14145 0.00000 -0.00005 0.00004 -0.00001 -3.14146 D124 -0.00087 0.00000 0.00004 0.00002 0.00006 -0.00081 Item Value Threshold Converged? Maximum Force 0.000132 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010260 0.000006 NO RMS Displacement 0.001860 0.000004 NO Predicted change in Energy=-7.368793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763956 -1.773949 2.577097 2 9 0 -3.577520 -1.133518 1.746132 3 9 0 -7.049312 -1.131148 -1.417516 4 8 0 -0.881639 0.268991 -1.281263 5 7 0 -2.120760 2.065967 0.704866 6 7 0 1.551197 -1.021683 0.243456 7 7 0 -1.798011 2.768389 -0.417584 8 7 0 -3.446637 3.819376 0.720759 9 7 0 8.665427 1.004230 -1.654382 10 6 0 -1.573151 -0.219047 -0.146174 11 6 0 -0.893293 -1.576200 0.263636 12 6 0 -1.442023 0.811876 1.011128 13 6 0 -3.058099 -0.468766 -0.480792 14 6 0 -0.817385 -2.550374 -0.926583 15 6 0 0.479548 -1.400762 0.874184 16 6 0 -3.987312 -0.909265 0.467175 17 6 0 -3.547178 -0.265203 -1.777232 18 6 0 2.665786 -0.991699 1.065021 19 6 0 -5.326882 -1.139332 0.187154 20 6 0 -4.884245 -0.482201 -2.110633 21 6 0 -3.103973 2.709133 1.363776 22 6 0 2.426236 -1.368331 2.365452 23 6 0 -5.751772 -0.915829 -1.116872 24 6 0 3.960531 -0.571573 0.498760 25 6 0 -2.624540 3.805017 -0.361289 26 6 0 5.146752 -0.611426 1.254773 27 6 0 4.024815 -0.116264 -0.830645 28 6 0 6.356051 -0.207435 0.707354 29 6 0 5.229472 0.289571 -1.389489 30 6 0 6.406559 0.247663 -0.622743 31 6 0 7.651890 0.664919 -1.192301 32 1 0 -1.533197 -2.015731 1.033147 33 1 0 -0.383420 1.026268 1.170598 34 1 0 -1.873213 0.426916 1.934133 35 1 0 -0.167588 -2.150692 -1.706047 36 1 0 -1.810154 -2.722283 -1.349312 37 1 0 -0.414862 -3.511417 -0.595585 38 1 0 -1.071249 1.226275 -1.351577 39 1 0 -2.850094 0.065380 -2.537384 40 1 0 -6.007335 -1.478901 0.958232 41 1 0 -5.250193 -0.321149 -3.118005 42 1 0 -3.525844 2.343403 2.289119 43 1 0 3.115663 -1.425483 3.194652 44 1 0 -2.626290 4.571268 -1.124077 45 1 0 5.131782 -0.965805 2.279538 46 1 0 3.114986 -0.084170 -1.417503 47 1 0 7.262842 -0.244029 1.300897 48 1 0 5.265274 0.639838 -2.415274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466438 0.000000 3 F 8.798709 4.697022 0.000000 4 O 4.665676 4.289514 6.326069 0.000000 5 N 5.154783 3.666481 6.246332 2.951144 0.000000 6 N 2.575176 5.345492 8.760113 3.147904 4.819725 7 N 6.013703 4.803457 6.616828 2.798690 1.362886 8 N 7.242953 5.059612 6.485304 4.815863 2.198328 9 N 9.383865 12.884999 15.860926 9.582602 11.092122 10 C 3.911009 2.904234 5.695312 1.415908 2.499086 11 C 2.852662 3.098199 6.396946 2.406570 3.868687 12 C 3.742337 2.980794 6.412125 2.421531 1.458501 13 C 5.065796 2.381362 4.152828 2.433519 2.951145 14 C 3.921638 4.095026 6.410315 2.842313 5.066657 15 C 1.766371 4.158307 7.874536 3.047435 4.336874 16 C 5.270104 1.361598 3.602379 3.753735 3.520300 17 C 6.310497 3.628910 3.625494 2.763412 3.691860 18 C 2.552498 6.281950 10.028239 4.436059 5.691227 19 C 6.573650 2.343227 2.354102 4.888742 4.563023 20 C 7.452892 4.123879 2.364119 4.156080 4.696492 21 C 6.044091 3.890553 6.168390 4.229573 1.347045 22 C 1.724093 6.040181 10.205544 5.188583 5.935245 23 C 7.538998 3.601605 1.349207 5.014880 5.039254 24 C 3.997909 7.661196 11.189364 5.227011 6.631832 25 C 7.158273 5.453304 6.712671 4.048152 2.101137 26 C 4.723230 8.753681 12.496208 6.599099 7.764506 27 C 4.999382 8.091358 11.136009 4.942142 6.699852 28 C 6.100937 10.030579 13.604120 7.521020 8.776371 29 C 6.319237 9.456237 12.360735 6.112105 7.846517 30 C 6.794473 10.353795 13.549659 7.317919 8.819521 31 C 8.221926 11.745995 14.812222 8.543172 10.053202 32 H 2.778336 2.337927 6.100472 3.316772 4.136817 33 H 3.337054 3.898486 7.469063 2.614061 2.077554 34 H 3.494549 2.318396 6.360276 3.368520 2.063701 35 H 4.399435 4.957804 6.962819 2.558354 5.235226 36 H 4.789787 3.902503 5.475869 3.132809 5.219527 37 H 3.804512 4.597875 7.096280 3.870339 5.975656 38 H 5.272930 4.630962 6.426431 0.978411 2.456728 39 H 6.527051 4.507218 4.507684 2.343952 3.878976 40 H 6.968368 2.577610 2.617408 5.860309 5.266474 41 H 8.409209 5.207457 2.604725 4.775579 5.486895 42 H 5.952974 3.519444 6.182756 4.903329 2.135671 43 H 2.456284 6.854353 11.166264 6.235662 6.768263 44 H 8.090379 6.456587 7.222657 4.645224 3.142790 45 H 4.451914 8.727233 12.730852 7.096849 8.016894 46 H 4.933509 7.476587 10.218078 4.014510 6.044880 47 H 6.797416 10.885903 14.595017 8.559399 9.682114 48 H 7.142268 9.932628 12.481223 6.261633 8.143870 6 7 8 9 10 6 N 0.000000 7 N 5.100864 0.000000 8 N 6.974383 2.262381 0.000000 9 N 7.636647 10.682951 12.659717 0.000000 10 C 3.249244 3.008155 4.535458 10.421111 0.000000 11 C 2.506677 4.489769 5.986715 10.084966 1.572264 12 C 3.593136 2.448651 3.625996 10.454783 1.555424 13 C 4.698496 3.474332 4.470217 11.873840 1.542531 14 C 3.052223 5.432305 7.085225 10.153256 2.572023 15 C 1.299981 4.923186 6.533629 8.898665 2.578983 16 C 5.544166 4.370466 4.766201 12.971286 2.584719 17 C 5.536142 3.756448 4.788930 12.279017 2.561106 18 C 1.384982 6.021782 7.786313 6.882918 4.475776 19 C 6.879316 5.299898 5.329994 14.274831 3.879243 20 C 6.873696 4.791408 5.346686 13.638594 3.858976 21 C 6.069984 2.209591 1.327979 12.269260 3.632850 22 C 2.321363 6.534677 8.006745 7.792022 4.860475 23 C 7.429338 5.449284 5.577876 14.554421 4.346106 24 C 2.464278 6.719809 8.613701 5.408810 5.582279 25 C 6.410892 1.326996 1.358999 11.703839 4.164707 26 C 3.757537 7.902509 9.683156 4.842995 6.875587 27 C 2.844690 6.511308 8.585960 4.844515 5.640592 28 C 4.895387 8.752699 10.597550 3.518401 7.975016 29 C 4.232683 7.514962 9.601434 3.519472 6.933989 30 C 5.092748 8.585518 10.566343 2.595988 8.007540 31 C 6.490337 9.712126 11.695627 1.164435 9.326154 32 H 3.335451 5.006251 6.148765 10.970638 2.149528 33 H 2.965879 2.749250 4.169785 9.479590 2.167985 34 H 4.084533 3.319446 3.931503 11.147809 2.198859 35 H 2.833628 5.340016 7.230716 9.379678 2.853079 36 H 4.089943 5.569178 7.053834 11.122848 2.787455 37 H 3.281487 6.432787 8.041452 10.196262 3.518992 38 H 3.804559 1.943872 4.081815 9.743914 1.947782 39 H 5.318472 3.592588 5.006380 11.587422 2.725686 40 H 7.606008 6.136021 5.889423 15.108991 4.740141 41 H 7.618995 5.362376 5.927299 14.055010 4.728937 42 H 6.425332 3.239176 2.155115 12.882999 4.038541 43 H 3.364545 7.401419 8.757424 7.759930 5.882311 44 H 7.113554 2.106075 2.154467 11.853601 5.001251 45 H 4.119386 8.321099 9.945703 5.642996 7.169229 46 H 2.466404 5.768402 7.928728 5.661106 4.859330 47 H 5.860530 9.701901 11.469122 3.501294 8.953737 48 H 4.860438 7.642740 9.789870 3.503253 7.256069 11 12 13 14 15 11 C 0.000000 12 C 2.561787 0.000000 13 C 2.543024 2.545107 0.000000 14 C 1.539934 3.930600 3.090732 0.000000 15 C 1.512693 2.933761 3.901221 2.499281 0.000000 16 C 3.171622 3.120369 1.398613 3.832002 4.512213 17 C 3.595408 3.656054 1.400497 3.660243 4.953183 18 C 3.694713 4.486634 5.951963 4.304467 2.232350 19 C 4.455717 4.424734 2.458289 4.854587 5.852776 20 C 4.770921 4.823787 2.447728 4.713668 6.206703 21 C 4.945855 2.546767 3.674721 6.175486 5.474720 22 C 3.934478 4.642298 6.244058 4.770303 2.452453 23 C 5.093792 5.107572 2.803629 5.201550 6.559636 24 C 4.962274 5.600361 7.087401 5.364301 3.598018 25 C 5.687288 3.498681 4.297380 6.631467 6.185620 26 C 6.196393 6.745154 8.387617 6.639937 4.748757 27 C 5.245631 5.842935 7.100304 5.420423 4.138271 28 C 7.390764 7.870275 9.492429 7.721223 5.998762 29 C 6.610763 7.109474 8.371658 6.696570 5.526592 30 C 7.576278 8.036673 9.492796 7.752850 6.331473 31 C 8.953352 9.358202 10.793301 9.062964 7.744668 32 H 1.093075 2.829162 2.647724 2.153781 2.110592 33 H 2.802747 1.091804 3.480823 4.168796 2.592885 34 H 2.786265 1.089062 2.835148 4.261774 3.162180 35 H 2.176313 4.217112 3.561626 1.090662 2.763833 36 H 2.180767 4.265850 2.718462 1.092632 3.454430 37 H 2.170765 4.725193 4.032072 1.093247 2.723060 38 H 3.239513 2.427257 2.752998 3.808955 3.776282 39 H 3.790721 3.889969 2.134981 3.683578 4.987472 40 H 5.161914 5.108085 3.433534 5.624603 6.487898 41 H 5.656256 5.730240 3.432486 5.424165 7.066334 42 H 5.137723 2.884640 3.974857 6.451786 5.662506 43 H 4.968430 5.526848 7.248416 5.806791 3.512020 44 H 6.536084 4.482702 5.099237 7.350437 7.021711 45 H 6.382630 6.927043 8.656825 6.941373 4.879292 46 H 4.595506 5.240942 6.255583 4.667622 3.732395 47 H 8.329054 8.773459 10.476009 8.693156 6.894432 48 H 7.072151 7.533768 8.616830 7.027971 6.155303 16 17 18 19 20 16 C 0.000000 17 C 2.376110 0.000000 18 C 6.680414 6.870744 0.000000 19 C 1.387729 2.791104 8.042089 0.000000 20 C 2.762601 1.394989 8.206543 2.430549 0.000000 21 C 3.831055 4.348452 6.861161 4.597439 5.042370 22 C 6.704312 7.352578 1.374903 8.056567 8.617639 23 C 2.371196 2.391574 8.696074 1.389593 1.388595 24 C 7.955076 7.851095 1.474286 9.309967 9.222092 25 C 4.976741 4.407136 7.282197 5.661274 5.152350 26 C 9.172793 9.213975 2.517102 10.541134 10.581283 27 C 8.155204 7.632383 2.491363 9.462389 9.007976 28 C 10.369928 10.210311 3.789597 11.731579 11.591411 29 C 9.478055 8.802710 3.773428 10.768667 10.168725 30 C 10.514702 10.033581 4.286950 11.842859 11.411782 31 C 11.861826 11.252839 5.718488 13.175990 12.621961 32 H 2.750868 3.875397 4.322166 3.984448 4.844027 33 H 4.150799 4.512977 3.658005 5.485873 5.770562 34 H 2.899441 4.129820 4.834288 4.175272 5.123762 35 H 4.566653 3.870628 4.129176 5.587966 5.019403 36 H 3.365513 3.039344 5.371961 4.151365 3.879126 37 H 4.545663 4.663218 4.312422 5.510663 5.607754 38 H 4.046209 2.921628 4.972402 5.106289 4.246645 39 H 3.357167 1.083070 6.672306 3.874133 2.149356 40 H 2.155485 3.874042 8.687451 1.082999 3.416530 41 H 3.846331 2.168194 8.978311 3.405786 1.083815 42 H 3.756632 4.831200 7.138460 4.448757 5.402510 43 H 7.626130 8.394005 2.219434 8.966799 9.645432 44 H 5.866916 4.966497 7.984036 6.451625 5.622206 45 H 9.297619 9.605861 2.748974 10.667325 10.946610 46 H 7.394283 6.674324 2.681103 8.657564 8.039064 47 H 11.300602 11.239745 4.663429 12.670562 12.619310 48 H 9.814202 8.881751 4.640226 11.051327 10.215895 21 22 23 24 25 21 C 0.000000 22 C 6.943506 0.000000 23 C 5.128821 8.900065 0.000000 24 C 7.836995 2.544292 9.851782 0.000000 25 C 2.099206 7.727159 5.712870 7.953451 0.000000 26 C 8.894518 3.034422 11.157741 1.407219 9.083479 27 C 7.976087 3.786576 9.813403 1.406683 7.733735 28 C 9.921154 4.420454 12.264950 2.432000 9.894078 29 C 9.103903 4.970549 11.050568 2.432544 8.666087 30 C 10.022739 5.232945 12.223866 2.812823 9.709988 31 C 11.242816 6.640720 13.496763 4.244376 10.777560 32 H 4.990089 4.227443 4.860941 5.705454 6.084126 33 H 3.204802 3.880200 6.150079 4.677004 3.884680 34 H 2.654918 4.679126 5.114178 6.090143 4.152712 35 H 6.454770 4.890513 5.749359 4.939247 6.581448 36 H 6.207664 5.794796 4.342080 6.429753 6.651696 37 H 7.054477 4.629513 5.957469 5.383710 7.646423 38 H 3.701887 5.725442 5.152765 5.654628 3.169116 39 H 4.719420 7.343908 3.376442 7.483882 4.332569 40 H 5.112104 8.550884 2.165276 10.019616 6.411258 41 H 5.820243 9.491705 2.147035 9.898542 5.614160 42 H 1.080738 7.014988 5.213265 8.230934 3.158057 43 H 7.689670 1.079883 9.873216 2.951405 8.541240 44 H 3.144064 8.543049 6.314818 8.512851 1.081198 45 H 9.064846 2.736674 11.401309 2.167583 9.481310 46 H 7.362981 4.053911 8.910748 2.150482 7.013096 47 H 10.779423 5.078395 13.254324 3.414084 10.812861 48 H 9.413155 5.911702 11.201841 3.414889 8.745649 26 27 28 29 30 26 C 0.000000 27 C 2.419276 0.000000 28 C 1.387545 2.794354 0.000000 29 C 2.794774 1.388600 2.431655 0.000000 30 C 2.418722 2.418341 1.406707 1.405414 0.000000 31 C 3.727324 3.727830 2.459449 2.459243 1.431554 32 H 6.829561 6.162239 8.100389 7.544354 8.420490 33 H 5.768182 4.974222 6.867102 6.212997 7.065841 34 H 7.128786 6.536495 8.344350 7.843052 8.667432 35 H 6.275190 4.741462 7.222092 5.931556 7.081318 36 H 7.722404 6.411490 8.788700 7.656972 8.767146 37 H 6.539520 5.594018 7.645862 6.851008 7.788658 38 H 6.988114 5.295626 7.839612 6.370082 7.576708 39 H 8.876264 7.085924 9.765032 8.163781 9.454348 40 H 11.191698 10.281093 12.431125 11.614867 12.632706 41 H 11.282815 9.555091 12.220933 10.638804 11.934394 42 H 9.220347 8.532018 10.327662 9.716272 10.560478 43 H 2.924233 4.329391 4.262676 5.331412 5.310548 44 H 9.640510 8.142251 10.337920 8.950775 10.026827 45 H 1.084413 3.408861 2.132070 3.879081 3.394230 46 H 3.398107 1.083153 3.877463 2.147446 3.402383 47 H 2.148243 3.878739 1.084390 3.414308 2.162261 48 H 3.879298 2.149762 3.414450 1.084529 2.160902 31 32 33 34 35 31 C 0.000000 32 H 9.823661 0.000000 33 H 8.383321 3.254941 0.000000 34 H 10.027902 2.625626 1.778115 0.000000 35 H 8.326814 3.063705 4.291241 4.775366 0.000000 36 H 10.051272 2.500407 4.736788 4.549993 1.775387 37 H 9.103314 2.478007 4.869392 4.902726 1.773652 38 H 8.742634 4.051037 2.621923 3.475342 3.513710 39 H 10.604733 4.337503 4.555976 4.591237 3.577420 40 H 13.992683 4.506851 6.160308 4.655694 6.453861 41 H 13.082218 5.824065 6.625189 6.122719 5.583344 42 H 11.827059 4.954812 3.586190 2.555411 6.887389 43 H 6.647743 5.160658 4.727733 5.468928 5.943274 44 H 10.995690 7.016910 4.781529 5.205326 7.181131 45 H 4.589539 6.861325 5.967877 7.150450 6.735887 46 H 4.603841 5.598412 4.491123 6.031318 3.889609 47 H 2.682084 8.976688 7.752158 9.182519 8.239440 48 H 2.681833 8.072351 6.701906 8.361858 6.148662 36 37 38 39 40 36 H 0.000000 37 H 1.771349 0.000000 38 H 4.017100 4.842323 0.000000 39 H 3.203756 4.742827 2.432715 0.000000 40 H 4.948443 6.149896 6.084253 4.957046 0.000000 41 H 4.552756 6.318294 4.793575 2.499400 4.304574 42 H 6.468613 7.230397 4.530748 5.379699 4.747533 43 H 6.825904 5.584050 6.725344 8.406495 9.393270 44 H 7.342527 8.396399 3.695793 4.727637 7.236852 45 H 8.027717 6.746238 7.514506 9.379574 11.228938 46 H 5.587601 4.988125 4.387046 6.071134 9.529224 47 H 9.771623 8.556846 8.868737 10.821257 13.331914 48 H 7.905809 7.266920 6.451890 8.136591 11.955806 41 42 43 44 45 41 H 0.000000 42 H 6.269786 0.000000 43 H 10.538346 7.689870 0.000000 44 H 5.898844 4.174025 9.358551 0.000000 45 H 11.718979 9.268518 2.261299 10.120842 0.000000 46 H 8.539560 7.983281 4.803237 7.397395 4.302657 47 H 13.270595 11.138543 4.709696 11.263326 2.453593 48 H 10.582645 10.115196 6.352766 8.910674 4.963584 46 47 48 46 H 0.000000 47 H 4.961851 0.000000 48 H 2.478603 4.310618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690949 0.0621198 0.0589301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4635994256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000005 -0.000028 0.000032 Rot= 1.000000 -0.000044 0.000003 0.000017 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1353 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1652 1451. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319719 A.U. after 7 cycles NFock= 7 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 0.000018796 -0.000029347 0.000085118 2 9 0.000000709 -0.000001282 0.000010578 3 9 0.000028133 0.000003412 0.000001112 4 8 -0.000030063 -0.000056085 0.000008528 5 7 0.000050657 -0.000045155 -0.000048970 6 7 -0.000020335 -0.000001666 -0.000034383 7 7 -0.000033820 -0.000039372 0.000047036 8 7 -0.000080192 0.000058516 0.000032593 9 7 0.000033209 0.000034982 -0.000053535 10 6 0.000055400 0.000048042 -0.000079859 11 6 -0.000003377 -0.000034411 0.000043499 12 6 -0.000006872 0.000004452 0.000042932 13 6 -0.000001088 -0.000024713 0.000106978 14 6 0.000001276 0.000020660 0.000018589 15 6 0.000013306 0.000045489 -0.000103393 16 6 0.000010489 0.000020010 -0.000065757 17 6 -0.000021485 -0.000005308 -0.000023989 18 6 0.000023690 0.000012363 0.000010003 19 6 0.000018656 -0.000004643 0.000011748 20 6 0.000050393 0.000018778 -0.000012558 21 6 -0.000004845 0.000056115 -0.000045705 22 6 -0.000026584 -0.000011454 -0.000026516 23 6 -0.000067614 -0.000009868 0.000010183 24 6 -0.000032895 0.000005397 -0.000007312 25 6 0.000025510 -0.000015627 0.000049222 26 6 -0.000017912 -0.000010234 0.000027212 27 6 0.000005472 -0.000021897 0.000013453 28 6 0.000065770 0.000010194 -0.000000746 29 6 -0.000012055 0.000012432 -0.000029139 30 6 -0.000014234 0.000017074 -0.000029005 31 6 -0.000030707 -0.000052036 0.000097840 32 1 -0.000010098 0.000014302 -0.000021736 33 1 -0.000001894 -0.000017200 0.000003637 34 1 0.000014755 -0.000003005 0.000005665 35 1 0.000007323 0.000001842 -0.000020940 36 1 0.000002773 0.000005498 0.000002858 37 1 0.000002261 0.000004902 -0.000000802 38 1 0.000011103 -0.000001762 0.000003857 39 1 -0.000007997 -0.000001624 -0.000006924 40 1 -0.000000328 -0.000000431 -0.000001992 41 1 -0.000002201 0.000002866 -0.000000612 42 1 0.000009980 -0.000006516 -0.000012865 43 1 -0.000017313 -0.000015665 -0.000000956 44 1 -0.000002335 -0.000004185 0.000015285 45 1 0.000010109 0.000014795 -0.000023690 46 1 -0.000003946 0.000002274 0.000000599 47 1 -0.000008906 -0.000000526 -0.000008525 48 1 -0.000000674 -0.000000385 0.000011382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106978 RMS 0.000031008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081867 RMS 0.000018680 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.51D-07 DEPred=-7.37D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 8.72D-03 DXMaxT set to 3.71D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00169 0.00243 0.00352 0.00625 0.00711 Eigenvalues --- 0.00944 0.01058 0.01171 0.01454 0.01488 Eigenvalues --- 0.01582 0.01661 0.01730 0.01746 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02330 0.02420 0.02443 0.02543 Eigenvalues --- 0.02900 0.03260 0.03745 0.04798 0.04952 Eigenvalues --- 0.05076 0.05485 0.05510 0.05619 0.05794 Eigenvalues --- 0.06619 0.07026 0.07945 0.09363 0.12854 Eigenvalues --- 0.14723 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16013 0.16062 0.16103 0.16153 0.17067 Eigenvalues --- 0.17424 0.18932 0.19108 0.21904 0.22223 Eigenvalues --- 0.22536 0.23053 0.23249 0.23625 0.24108 Eigenvalues --- 0.24143 0.24602 0.24853 0.24928 0.24998 Eigenvalues --- 0.25002 0.25081 0.25156 0.25434 0.25581 Eigenvalues --- 0.26361 0.26923 0.27467 0.28453 0.29371 Eigenvalues --- 0.30633 0.31509 0.32197 0.33274 0.34420 Eigenvalues --- 0.34520 0.34576 0.34644 0.34860 0.35096 Eigenvalues --- 0.35265 0.35426 0.35436 0.35525 0.35563 Eigenvalues --- 0.35598 0.35631 0.35675 0.35883 0.36012 Eigenvalues --- 0.36369 0.38759 0.40721 0.41128 0.41681 Eigenvalues --- 0.42301 0.42469 0.43153 0.44861 0.45382 Eigenvalues --- 0.45953 0.46148 0.46702 0.46864 0.46973 Eigenvalues --- 0.47282 0.47532 0.48054 0.48632 0.51050 Eigenvalues --- 0.51880 0.52610 0.53728 0.54413 0.59309 Eigenvalues --- 0.60560 0.64572 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.59406115D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97956 0.18016 0.21875 -0.27207 -0.13741 RFO-DIIS coefs: -0.01706 0.03487 -0.00962 0.02281 Iteration 1 RMS(Cart)= 0.00157606 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33796 0.00007 -0.00006 0.00016 0.00010 3.33806 R2 3.25806 -0.00003 0.00018 -0.00015 0.00002 3.25809 R3 2.57305 0.00001 0.00007 -0.00003 0.00005 2.57309 R4 2.54963 -0.00003 -0.00013 0.00003 -0.00010 2.54953 R5 2.67568 -0.00004 -0.00004 -0.00005 -0.00009 2.67559 R6 1.84893 -0.00001 0.00003 -0.00003 0.00001 1.84894 R7 2.57548 -0.00008 0.00016 -0.00025 -0.00009 2.57539 R8 2.75617 0.00002 0.00002 -0.00001 0.00001 2.75618 R9 2.54555 0.00006 -0.00002 0.00011 0.00009 2.54564 R10 2.45661 -0.00001 -0.00008 0.00005 -0.00004 2.45657 R11 2.61724 0.00002 -0.00005 0.00004 -0.00001 2.61723 R12 2.50766 0.00003 -0.00001 0.00004 0.00002 2.50768 R13 2.50952 0.00000 -0.00003 -0.00004 -0.00007 2.50945 R14 2.56814 0.00000 -0.00007 0.00005 -0.00002 2.56811 R15 2.20046 0.00006 -0.00006 0.00007 0.00001 2.20047 R16 2.97115 -0.00003 0.00029 -0.00027 0.00002 2.97117 R17 2.93933 0.00004 -0.00000 0.00005 0.00005 2.93938 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91005 -0.00003 0.00007 -0.00007 -0.00001 2.91005 R20 2.85858 -0.00003 0.00010 -0.00013 -0.00003 2.85855 R21 2.06561 -0.00001 0.00004 -0.00006 -0.00002 2.06560 R22 2.06321 -0.00000 0.00001 -0.00000 0.00001 2.06322 R23 2.05803 -0.00000 0.00005 -0.00006 -0.00001 2.05802 R24 2.64299 -0.00005 0.00003 -0.00004 -0.00002 2.64298 R25 2.64656 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06105 0.00002 -0.00007 0.00008 0.00001 2.06106 R27 2.06477 -0.00001 0.00002 -0.00003 -0.00002 2.06476 R28 2.06594 -0.00000 0.00001 -0.00002 -0.00001 2.06593 R29 2.62243 -0.00000 -0.00004 -0.00000 -0.00004 2.62238 R30 2.63615 -0.00003 0.00002 -0.00004 -0.00002 2.63612 R31 2.04671 -0.00000 0.00002 -0.00002 0.00000 2.04671 R32 2.59819 0.00001 -0.00003 0.00003 0.00000 2.59819 R33 2.78600 -0.00001 0.00006 -0.00002 0.00003 2.78603 R34 2.62595 0.00001 0.00005 -0.00000 0.00005 2.62600 R35 2.04657 -0.00000 0.00000 0.00000 0.00001 2.04658 R36 2.62406 0.00003 -0.00003 0.00004 0.00002 2.62408 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04230 -0.00002 0.00006 -0.00007 -0.00002 2.04228 R39 2.04068 -0.00001 0.00001 -0.00003 -0.00001 2.04067 R40 2.65926 0.00003 -0.00008 0.00009 0.00001 2.65927 R41 2.65825 -0.00001 0.00003 0.00001 0.00004 2.65828 R42 2.04317 -0.00001 0.00004 -0.00006 -0.00002 2.04315 R43 2.62208 0.00003 -0.00006 0.00006 -0.00000 2.62208 R44 2.04924 -0.00003 0.00007 -0.00009 -0.00002 2.04922 R45 2.62407 0.00000 -0.00002 -0.00001 -0.00003 2.62405 R46 2.04686 0.00000 -0.00001 -0.00001 -0.00001 2.04685 R47 2.65829 -0.00001 0.00000 0.00002 0.00002 2.65831 R48 2.04920 -0.00001 0.00003 -0.00004 -0.00000 2.04920 R49 2.65585 0.00002 -0.00005 0.00005 0.00001 2.65586 R50 2.04946 -0.00001 0.00004 -0.00004 0.00001 2.04947 R51 2.70524 -0.00002 0.00006 -0.00009 -0.00003 2.70522 A1 1.55798 -0.00003 0.00008 -0.00014 -0.00006 1.55792 A2 1.87570 0.00001 0.00018 -0.00023 -0.00005 1.87565 A3 2.10122 0.00004 0.00024 -0.00009 0.00014 2.10136 A4 1.90670 -0.00004 -0.00010 0.00003 -0.00007 1.90664 A5 2.27510 0.00001 -0.00012 0.00006 -0.00006 2.27504 A6 1.96267 -0.00003 0.00019 -0.00019 -0.00000 1.96267 A7 1.79279 0.00001 0.00036 -0.00037 -0.00001 1.79279 A8 1.79323 -0.00008 0.00055 -0.00065 -0.00011 1.79313 A9 1.87056 -0.00002 0.00018 -0.00023 -0.00006 1.87051 A10 1.90377 0.00005 0.00004 0.00016 0.00020 1.90397 A11 1.93056 -0.00001 -0.00006 0.00011 0.00005 1.93061 A12 1.91955 -0.00002 0.00021 -0.00030 -0.00009 1.91945 A13 1.91035 0.00001 -0.00013 0.00002 -0.00011 1.91024 A14 1.92822 -0.00001 -0.00022 0.00022 0.00000 1.92822 A15 1.94541 0.00001 -0.00007 0.00005 -0.00003 1.94538 A16 1.97961 -0.00001 0.00021 -0.00027 -0.00006 1.97955 A17 1.85193 -0.00001 0.00005 -0.00010 -0.00005 1.85188 A18 1.91834 -0.00001 0.00004 -0.00006 -0.00002 1.91832 A19 1.89504 0.00000 -0.00003 0.00013 0.00010 1.89515 A20 1.86898 0.00001 -0.00022 0.00029 0.00007 1.86905 A21 1.95458 0.00004 0.00012 -0.00004 0.00008 1.95466 A22 1.88919 0.00000 0.00008 0.00006 0.00014 1.88933 A23 1.87303 -0.00002 -0.00015 0.00006 -0.00009 1.87294 A24 1.89712 -0.00002 0.00003 -0.00003 -0.00000 1.89712 A25 1.94221 -0.00001 -0.00019 0.00010 -0.00009 1.94212 A26 1.90658 -0.00000 0.00012 -0.00015 -0.00002 1.90656 A27 2.14544 0.00003 -0.00012 0.00018 0.00006 2.14550 A28 2.11001 -0.00003 0.00006 -0.00009 -0.00003 2.10998 A29 2.02773 -0.00001 0.00007 -0.00009 -0.00002 2.02771 A30 1.92828 0.00002 -0.00027 0.00025 -0.00002 1.92826 A31 1.93240 -0.00001 0.00004 -0.00008 -0.00003 1.93236 A32 1.91798 -0.00001 0.00008 -0.00011 -0.00002 1.91795 A33 1.89915 -0.00000 0.00006 -0.00003 0.00003 1.89918 A34 1.89564 -0.00000 0.00008 -0.00004 0.00004 1.89568 A35 1.88953 0.00001 0.00002 -0.00001 0.00001 1.88954 A36 1.97864 0.00002 -0.00013 0.00016 0.00003 1.97866 A37 2.10684 -0.00004 0.00018 -0.00018 0.00000 2.10684 A38 2.19708 0.00001 -0.00005 0.00002 -0.00003 2.19704 A39 2.08125 -0.00000 -0.00002 0.00003 0.00001 2.08125 A40 2.04065 -0.00001 0.00007 -0.00009 -0.00003 2.04062 A41 2.16129 0.00002 -0.00005 0.00007 0.00002 2.16131 A42 2.13335 0.00001 -0.00005 0.00006 0.00001 2.13336 A43 2.05930 0.00001 -0.00015 0.00011 -0.00004 2.05925 A44 2.09051 -0.00001 0.00020 -0.00016 0.00003 2.09054 A45 1.99865 0.00000 -0.00003 0.00002 -0.00001 1.99864 A46 2.07726 -0.00002 -0.00002 0.00000 -0.00002 2.07724 A47 2.20727 0.00001 0.00005 -0.00002 0.00003 2.20730 A48 2.04637 0.00000 0.00002 -0.00000 0.00002 2.04639 A49 2.11159 -0.00000 0.00005 -0.00001 0.00004 2.11163 A50 2.12523 -0.00000 -0.00007 0.00001 -0.00006 2.12517 A51 2.06729 0.00000 0.00004 -0.00002 0.00002 2.06731 A52 2.12076 0.00000 0.00005 -0.00002 0.00003 2.12079 A53 2.09513 -0.00000 -0.00008 0.00003 -0.00005 2.09508 A54 1.92908 0.00007 -0.00025 0.00036 0.00010 1.92918 A55 2.14381 -0.00004 0.00010 -0.00018 -0.00009 2.14372 A56 2.21028 -0.00002 0.00016 -0.00017 -0.00001 2.21027 A57 1.92681 0.00003 -0.00010 0.00015 0.00004 1.92685 A58 2.10462 -0.00003 0.00015 -0.00020 -0.00005 2.10456 A59 2.25175 0.00000 -0.00004 0.00006 0.00001 2.25176 A60 2.06860 0.00001 -0.00002 0.00004 0.00002 2.06862 A61 2.08426 0.00000 0.00005 -0.00002 0.00003 2.08428 A62 2.13033 -0.00002 -0.00003 -0.00002 -0.00005 2.13028 A63 2.12454 0.00003 -0.00001 0.00003 0.00003 2.12457 A64 2.08905 -0.00002 -0.00002 -0.00002 -0.00004 2.08901 A65 2.06959 -0.00001 0.00003 -0.00001 0.00001 2.06961 A66 2.00294 0.00004 -0.00055 0.00063 0.00008 2.00302 A67 2.12317 -0.00002 0.00026 -0.00031 -0.00005 2.12312 A68 2.15707 -0.00003 0.00029 -0.00032 -0.00003 2.15704 A69 2.11118 0.00000 -0.00001 0.00001 -0.00000 2.11118 A70 2.10053 0.00001 -0.00003 0.00007 0.00004 2.10057 A71 2.07145 -0.00001 0.00004 -0.00008 -0.00004 2.07142 A72 2.11132 0.00001 -0.00008 0.00006 -0.00002 2.11131 A73 2.07515 -0.00001 -0.00008 0.00004 -0.00004 2.07511 A74 2.09671 -0.00000 0.00016 -0.00010 0.00006 2.09677 A75 2.09269 -0.00001 0.00007 -0.00009 -0.00002 2.09267 A76 2.09790 0.00001 0.00004 -0.00001 0.00003 2.09793 A77 2.09259 0.00001 -0.00011 0.00010 -0.00001 2.09258 A78 2.09245 -0.00000 0.00010 -0.00010 0.00000 2.09245 A79 2.09865 0.00000 -0.00000 0.00001 0.00001 2.09866 A80 2.09208 0.00000 -0.00010 0.00009 -0.00001 2.09208 A81 2.08913 0.00001 -0.00010 0.00012 0.00002 2.08915 A82 2.09639 -0.00003 0.00003 -0.00008 -0.00005 2.09634 A83 2.09767 0.00001 0.00008 -0.00005 0.00003 2.09770 A84 3.14046 0.00008 0.00015 0.00112 0.00127 3.14173 A85 3.14138 -0.00001 -0.00007 0.00046 0.00040 3.14178 D1 0.00653 0.00001 0.00004 0.00013 0.00017 0.00670 D2 3.11217 0.00000 -0.00019 0.00027 0.00008 3.11224 D3 -0.00369 -0.00000 0.00014 -0.00024 -0.00010 -0.00379 D4 3.13344 0.00000 0.00024 -0.00003 0.00021 3.13366 D5 -2.79916 0.00001 -0.00103 0.00041 -0.00061 -2.79977 D6 -0.72159 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0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13964 0.00000 0.00003 -0.00003 -0.00001 -3.13964 D81 -0.00103 -0.00000 0.00015 -0.00018 -0.00002 -0.00105 D82 -3.14133 0.00000 0.00002 -0.00003 -0.00001 -3.14134 D83 3.13294 -0.00000 0.00011 -0.00013 -0.00002 3.13291 D84 -0.00737 -0.00000 -0.00002 0.00002 -0.00001 -0.00737 D85 0.00045 -0.00000 -0.00028 0.00031 0.00002 0.00047 D86 -3.13620 -0.00001 -0.00040 0.00007 -0.00032 -3.13653 D87 3.13869 0.00000 0.00006 0.00007 0.00013 3.13883 D88 0.00204 -0.00000 -0.00006 -0.00016 -0.00022 0.00183 D89 -3.06081 -0.00001 -0.00117 -0.00089 -0.00205 -3.06286 D90 0.08144 -0.00002 -0.00104 -0.00107 -0.00211 0.07933 D91 0.08426 -0.00002 -0.00152 -0.00064 -0.00217 0.08210 D92 -3.05667 -0.00002 -0.00140 -0.00082 -0.00223 -3.05889 D93 -3.14131 -0.00000 0.00012 -0.00016 -0.00004 -3.14135 D94 0.00166 0.00000 -0.00011 0.00014 0.00004 0.00170 D95 0.00016 -0.00000 0.00010 -0.00014 -0.00004 0.00012 D96 -3.14006 -0.00000 -0.00012 0.00016 0.00004 -3.14001 D97 3.14094 0.00000 -0.00020 0.00025 0.00006 3.14100 D98 -0.00204 -0.00000 0.00003 -0.00005 -0.00002 -0.00206 D99 -0.00192 0.00000 -0.00007 0.00011 0.00004 -0.00188 D100 3.13828 -0.00000 0.00015 -0.00019 -0.00004 3.13824 D101 -3.13733 -0.00000 -0.00002 -0.00014 -0.00016 -3.13749 D102 0.01025 -0.00001 -0.00009 -0.00022 -0.00031 0.00994 D103 0.00361 -0.00000 -0.00014 0.00004 -0.00010 0.00351 D104 -3.13200 -0.00000 -0.00021 -0.00004 -0.00025 -3.13225 D105 3.13824 0.00000 -0.00000 0.00013 0.00012 3.13837 D106 -0.00144 0.00000 -0.00002 0.00013 0.00011 -0.00133 D107 -0.00271 -0.00000 0.00011 -0.00005 0.00007 -0.00264 D108 3.14080 -0.00000 0.00010 -0.00005 0.00005 3.14085 D109 -0.00208 0.00000 0.00007 0.00000 0.00007 -0.00201 D110 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14074 D111 3.13362 0.00000 0.00014 0.00008 0.00022 3.13384 D112 -0.00504 0.00000 0.00007 0.00007 0.00014 -0.00490 D113 0.00030 0.00000 -0.00002 0.00002 -0.00000 0.00030 D114 -3.14014 -0.00000 -0.00002 -0.00000 -0.00002 -3.14016 D115 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D116 -0.00048 -0.00000 -0.00001 -0.00000 -0.00001 -0.00049 D117 -0.00040 0.00000 0.00002 -0.00003 -0.00001 -0.00041 D118 -3.14105 0.00000 -0.00004 0.00001 -0.00003 -3.14107 D119 3.13827 0.00000 0.00009 -0.00002 0.00007 3.13834 D120 -0.00238 0.00000 0.00003 0.00002 0.00005 -0.00233 D121 0.00128 -0.00000 -0.00005 0.00002 -0.00003 0.00125 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00001 -3.14126 D123 -3.14146 0.00000 -0.00005 0.00004 -0.00001 -3.14147 D124 -0.00081 -0.00000 0.00001 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008739 0.000006 NO RMS Displacement 0.001576 0.000004 NO Predicted change in Energy=-3.230703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763685 -1.774190 2.576771 2 9 0 -3.577840 -1.131866 1.746126 3 9 0 -7.049161 -1.131170 -1.418007 4 8 0 -0.881503 0.269086 -1.281633 5 7 0 -2.121155 2.065731 0.705386 6 7 0 1.551193 -1.021737 0.243219 7 7 0 -1.799482 2.768546 -0.417069 8 7 0 -3.446345 3.819745 0.723746 9 7 0 8.665032 1.003468 -1.655604 10 6 0 -1.573030 -0.218907 -0.146594 11 6 0 -0.893267 -1.576161 0.263076 12 6 0 -1.441889 0.811755 1.010974 13 6 0 -3.058015 -0.468648 -0.481180 14 6 0 -0.817135 -2.550055 -0.927355 15 6 0 0.479481 -1.400790 0.873813 16 6 0 -3.987422 -0.908375 0.466942 17 6 0 -3.546894 -0.265951 -1.777842 18 6 0 2.665666 -0.991692 1.064929 19 6 0 -5.326964 -1.138451 0.186909 20 6 0 -4.883936 -0.482978 -2.111273 21 6 0 -3.103328 2.709077 1.365766 22 6 0 2.425957 -1.368385 2.365315 23 6 0 -5.751695 -0.915781 -1.117341 24 6 0 3.960483 -0.571563 0.498792 25 6 0 -2.625333 3.805641 -0.359115 26 6 0 5.146229 -0.609039 1.255686 27 6 0 4.025292 -0.118741 -0.831457 28 6 0 6.355598 -0.205253 0.708274 29 6 0 5.230011 0.286897 -1.390277 30 6 0 6.406628 0.247308 -0.622679 31 6 0 7.652036 0.664360 -1.192176 32 1 0 -1.533328 -2.015761 1.032405 33 1 0 -0.383295 1.026320 1.170294 34 1 0 -1.872766 0.426348 1.933931 35 1 0 -0.167182 -2.150179 -1.706592 36 1 0 -1.809832 -2.721837 -1.350286 37 1 0 -0.414703 -3.511171 -0.596478 38 1 0 -1.071486 1.226282 -1.352185 39 1 0 -2.849625 0.063973 -2.538110 40 1 0 -6.007591 -1.477413 0.958105 41 1 0 -5.249749 -0.322600 -3.118809 42 1 0 -3.524336 2.342965 2.291341 43 1 0 3.115311 -1.425775 3.194551 44 1 0 -2.627642 4.572245 -1.121534 45 1 0 5.130846 -0.961243 2.281183 46 1 0 3.115802 -0.088461 -1.418923 47 1 0 7.262030 -0.239978 1.302477 48 1 0 5.266244 0.635214 -2.416714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466698 0.000000 3 F 8.798425 4.697000 0.000000 4 O 4.665715 4.289549 6.326082 0.000000 5 N 5.154549 3.664656 6.246137 2.951765 0.000000 6 N 2.575232 5.345825 8.760008 3.147921 4.819979 7 N 6.014096 4.801582 6.615799 2.799546 1.362838 8 N 7.242248 5.057767 6.486829 4.817379 2.198416 9 N 9.384011 12.884849 15.860296 9.582040 11.092542 10 C 3.910992 2.904333 5.695325 1.415860 2.499177 11 C 2.852699 3.098996 6.396803 2.406491 3.868686 12 C 3.742111 2.980000 6.412207 2.421687 1.458506 13 C 5.065658 2.381380 4.152810 2.433552 2.951055 14 C 3.921716 4.096371 6.410313 2.842043 5.066734 15 C 1.766427 4.158739 7.874362 3.047411 4.336871 16 C 5.270107 1.361623 3.602349 3.753753 3.519250 17 C 6.310192 3.628928 3.625460 2.763475 3.692682 18 C 2.552548 6.282121 10.028075 4.436026 5.691288 19 C 6.573553 2.343210 2.354097 4.888752 4.562107 20 C 7.452556 4.123890 2.364100 4.156124 4.697068 21 C 6.043178 3.888789 6.169805 4.230695 1.347093 22 C 1.724105 6.040274 10.205275 5.188529 5.935043 23 C 7.538800 3.601636 1.349152 5.014944 5.039104 24 C 3.997977 7.661338 11.189260 5.226991 6.632067 25 C 7.158168 5.451448 6.712943 4.049593 2.101105 26 C 4.723297 8.753471 12.495951 6.598685 7.763510 27 C 4.999461 8.091846 11.136093 4.942642 6.701687 28 C 6.101011 10.030401 13.603895 7.520663 8.775689 29 C 6.319306 9.456647 12.360815 6.112506 7.848293 30 C 6.794537 10.353886 13.549575 7.317892 8.820062 31 C 8.221975 11.746070 14.812161 8.543157 10.053847 32 H 2.778433 2.338953 6.100118 3.316651 4.136552 33 H 3.337154 3.898008 7.469125 2.614108 2.077660 34 H 3.493778 2.317451 6.360536 3.368558 2.063636 35 H 4.399441 4.958913 6.962994 2.558063 5.235413 36 H 4.789864 3.904053 5.475891 3.132432 5.219533 37 H 3.804630 4.599383 7.096151 3.870102 5.975673 38 H 5.273270 4.630573 6.426080 0.978415 2.457657 39 H 6.526626 4.507217 4.507672 2.343994 3.880460 40 H 6.968381 2.577609 2.617377 5.860330 5.265181 41 H 8.408812 5.207474 2.604687 4.775654 5.487868 42 H 5.951434 3.517751 6.184923 4.904252 2.135657 43 H 2.456255 6.854385 11.165974 6.235647 6.768096 44 H 8.090475 6.454707 7.222650 4.646699 3.142734 45 H 4.452005 8.726776 12.730493 7.096176 8.014812 46 H 4.933529 7.477371 10.218303 4.015612 6.048053 47 H 6.797509 10.885545 14.594706 8.558850 9.680753 48 H 7.142350 9.933260 12.481456 6.262368 8.146629 6 7 8 9 10 6 N 0.000000 7 N 5.101887 0.000000 8 N 6.974686 2.262440 0.000000 9 N 7.636340 10.684359 12.660102 0.000000 10 C 3.249194 3.008208 4.536245 10.420615 0.000000 11 C 2.506624 4.490023 5.987173 10.084487 1.572274 12 C 3.593005 2.448716 3.626065 10.454532 1.555450 13 C 4.698453 3.473822 4.471349 11.873340 1.542562 14 C 3.052044 5.432579 7.086129 10.152308 2.572006 15 C 1.299961 4.923761 6.533653 8.898407 2.578930 16 C 5.544290 4.369017 4.765904 12.970926 2.584779 17 C 5.535918 3.756771 4.791761 12.278334 2.561118 18 C 1.384977 6.022729 7.786078 6.882903 4.475660 19 C 6.879377 5.298353 5.329975 14.274404 3.879279 20 C 6.873483 4.791304 5.349526 13.637876 3.858989 21 C 6.069897 2.209536 1.327944 12.269151 3.633474 22 C 2.321350 6.535304 8.005959 7.792274 4.860337 23 C 7.429301 5.448361 5.579377 14.553874 4.346173 24 C 2.464275 6.721036 8.613669 5.408782 5.582173 25 C 6.411689 1.327009 1.358988 11.704930 4.165272 26 C 3.757618 7.902473 9.681395 4.843321 6.875102 27 C 2.844555 6.514302 8.588113 4.844147 5.640946 28 C 4.895430 8.753012 10.596176 3.518865 7.974593 29 C 4.232557 7.517945 9.603607 3.518982 6.934259 30 C 5.092691 8.587151 10.566752 2.595978 8.007431 31 C 6.490267 9.713886 11.696208 1.164440 9.326052 32 H 3.335441 5.006137 6.148824 10.970308 2.149488 33 H 2.965848 2.749666 4.169521 9.479369 2.168007 34 H 4.083988 3.319407 3.931392 11.147332 2.198813 35 H 2.833364 5.340518 7.231836 9.378491 2.853035 36 H 4.089753 5.569139 7.054934 11.121775 2.787402 37 H 3.281329 6.433091 8.042151 10.195356 3.518966 38 H 3.804911 1.944993 4.083564 9.743792 1.947708 39 H 5.318059 3.593929 5.010150 11.586577 2.725630 40 H 7.606177 6.134122 5.888531 15.108677 4.740204 41 H 7.618716 5.362735 5.930980 14.054200 4.728961 42 H 6.424720 3.239093 2.155067 12.882287 4.039098 43 H 3.364532 7.402116 8.756465 7.760452 5.882204 44 H 7.114622 2.106051 2.154435 11.855205 5.001785 45 H 4.119572 8.319936 9.942417 5.643478 7.168481 46 H 2.466115 5.772887 7.932647 5.660590 4.860142 47 H 5.860617 9.701498 11.466716 3.502115 8.953130 48 H 4.860281 7.646841 9.793516 3.502378 7.256627 11 12 13 14 15 11 C 0.000000 12 C 2.561735 0.000000 13 C 2.542958 2.545155 0.000000 14 C 1.539931 3.930547 3.090771 0.000000 15 C 1.512677 2.933571 3.901125 2.499245 0.000000 16 C 3.171954 3.120025 1.398604 3.832739 4.512343 17 C 3.594960 3.656500 1.400508 3.659514 4.952861 18 C 3.694668 4.486351 5.951853 4.304369 2.232329 19 C 4.455902 4.424499 2.458274 4.855179 5.852816 20 C 4.770536 4.824152 2.447733 4.713102 6.206396 21 C 4.946066 2.546779 3.675758 6.176046 5.474445 22 C 3.934441 4.641927 6.243877 4.770289 2.452426 23 C 5.093719 5.107693 2.803666 5.201617 6.559534 24 C 4.962224 5.600136 7.087330 5.364136 3.598004 25 C 5.687791 3.498718 4.297866 6.632295 6.186025 26 C 6.196459 6.744023 8.387254 6.640401 4.748814 27 C 5.245407 5.843838 7.100589 5.419371 4.138160 28 C 7.390780 7.869355 9.492117 7.721495 5.998789 29 C 6.610529 7.110256 8.371898 6.695564 5.526476 30 C 7.576150 8.036581 9.492737 7.752471 6.331412 31 C 8.953206 9.358155 10.793257 9.062530 7.744592 32 H 1.093066 2.829075 2.647484 2.153847 2.110625 33 H 2.802860 1.091807 3.480865 4.168789 2.592903 34 H 2.785897 1.089056 2.835241 4.261489 3.161543 35 H 2.176301 4.217001 3.561754 1.090665 2.763738 36 H 2.180734 4.265818 2.718486 1.092624 3.454379 37 H 2.170742 4.725115 4.032039 1.093242 2.723055 38 H 3.239524 2.427663 2.752768 3.808660 3.776517 39 H 3.789989 3.890615 2.134964 3.682212 4.986952 40 H 5.162280 5.107712 3.433534 5.625509 6.488073 41 H 5.655749 5.730764 3.432508 5.423291 7.065946 42 H 5.137698 2.884533 3.976116 6.452177 5.661771 43 H 4.968386 5.526538 7.248244 5.806741 3.511986 44 H 6.536674 4.482731 5.099596 7.351380 7.022306 45 H 6.382853 6.925157 8.656254 6.942443 4.879456 46 H 4.595107 5.242837 6.256190 4.665735 3.732162 47 H 8.329142 8.772077 10.475545 8.693763 6.894506 48 H 7.071848 7.535202 8.617313 7.026495 6.155159 16 17 18 19 20 16 C 0.000000 17 C 2.376096 0.000000 18 C 6.680427 6.870513 0.000000 19 C 1.387705 2.791085 8.042051 0.000000 20 C 2.762588 1.394976 8.206311 2.430547 0.000000 21 C 3.830858 4.350841 6.860575 4.597580 5.044758 22 C 6.704241 7.352282 1.374904 8.056432 8.617326 23 C 2.371216 2.391587 8.695978 1.389622 1.388605 24 C 7.955102 7.850934 1.474303 9.309957 9.221932 25 C 4.975902 4.409073 7.282649 5.660477 5.153988 26 C 9.172529 9.213598 2.517142 10.540888 10.580950 27 C 8.155547 7.632517 2.491367 9.462640 9.008048 28 C 10.369700 10.209986 3.789629 11.731365 11.591122 29 C 9.478344 8.802835 3.773420 10.768884 10.168799 30 C 10.514711 10.033465 4.286949 11.842843 11.411663 31 C 11.861836 11.252756 5.718472 13.175980 12.621874 32 H 2.751114 3.874761 4.322189 3.984496 4.843419 33 H 4.150600 4.513295 3.657819 5.485721 5.770826 34 H 2.899192 4.130283 4.833567 4.175184 5.124226 35 H 4.567336 3.870122 4.128977 5.588585 5.019072 36 H 3.366431 3.038349 5.371847 4.152144 3.878364 37 H 4.546398 4.662371 4.312391 5.511243 5.607014 38 H 4.045821 2.921573 4.972741 5.105866 4.246476 39 H 3.357139 1.083070 6.671937 3.874114 2.149364 40 H 2.155488 3.874026 8.687504 1.083001 3.416516 41 H 3.846324 2.168205 8.978036 3.405781 1.083822 42 H 3.756873 4.833757 7.137237 4.449535 5.405319 43 H 7.626032 8.393739 2.219436 8.966631 9.645132 44 H 5.865958 4.968290 7.984806 6.450614 5.623676 45 H 9.297154 9.605326 2.749057 10.666919 10.946152 46 H 7.394899 6.674717 2.681039 8.658029 8.039328 47 H 11.300223 11.239301 4.663482 12.670221 12.618923 48 H 9.814707 8.882098 4.640223 11.051733 10.216154 21 22 23 24 25 21 C 0.000000 22 C 6.942462 0.000000 23 C 5.130231 8.899872 0.000000 24 C 7.836559 2.544327 9.851739 0.000000 25 C 2.099082 7.727133 5.713219 7.954174 0.000000 26 C 8.892536 3.034430 11.157512 1.407226 9.082629 27 C 7.977566 3.786665 9.813586 1.406702 7.736581 28 C 9.919521 4.420491 12.264757 2.432004 9.893620 29 C 9.105343 4.970629 11.050737 2.432538 8.668984 30 C 10.022648 5.233002 12.223840 2.812805 9.711206 31 C 11.242855 6.640760 13.496757 4.244343 10.778959 32 H 4.990002 4.227490 4.860657 5.705471 6.084202 33 H 3.204444 3.880023 6.150183 4.676810 3.884643 34 H 2.654796 4.678267 5.114456 6.089519 4.152593 35 H 6.455440 4.890398 5.749586 4.938964 6.582552 36 H 6.208454 5.794775 4.342164 6.429564 6.652476 37 H 7.054828 4.629589 5.957418 5.383601 7.647154 38 H 3.703285 5.725749 5.152469 5.655004 3.170760 39 H 4.722413 7.343499 3.376464 7.483598 4.335712 40 H 5.111520 8.550840 2.165269 10.019682 6.409789 41 H 5.823195 9.491350 2.147018 9.898352 5.616568 42 H 1.080729 7.013244 5.215330 8.229838 3.157933 43 H 7.688493 1.079878 9.873008 2.951459 8.541150 44 H 3.143936 8.543305 6.314915 8.513965 1.081190 45 H 9.061504 2.736653 11.400953 2.167606 9.479064 46 H 7.366022 4.053954 8.911112 2.150466 7.017682 47 H 10.776900 5.078438 13.254028 3.414099 10.811469 48 H 9.415827 5.911805 11.202184 3.414894 8.749990 26 27 28 29 30 26 C 0.000000 27 C 2.419309 0.000000 28 C 1.387543 2.794384 0.000000 29 C 2.794788 1.388586 2.431682 0.000000 30 C 2.418716 2.418334 1.406716 1.405419 0.000000 31 C 3.727284 3.727819 2.459409 2.459253 1.431539 32 H 6.829729 6.162054 8.100503 7.544162 8.420431 33 H 5.766916 4.975320 6.866070 6.213894 7.065738 34 H 7.127295 6.536940 8.343089 7.843421 8.666987 35 H 6.275551 4.740194 7.222256 5.930353 7.080804 36 H 7.722809 6.410457 8.788920 7.655943 8.766723 37 H 6.540401 5.592616 7.646466 6.849689 7.788286 38 H 6.987802 5.296923 7.839411 6.371245 7.577121 39 H 8.875782 7.085938 9.764610 8.163806 9.454136 40 H 11.191529 10.281404 12.430980 11.615137 12.632750 41 H 11.282491 9.555099 12.220655 10.638829 11.934260 42 H 9.217679 8.532804 10.325339 9.717013 10.559703 43 H 2.924189 4.329566 4.262711 5.331590 5.310669 44 H 9.640018 8.145614 10.337857 8.954281 10.028557 45 H 1.084402 3.408898 2.132036 3.879086 3.394204 46 H 3.398112 1.083146 3.877484 2.147462 3.402393 47 H 2.148258 3.878769 1.084390 3.414326 2.162264 48 H 3.879315 2.149756 3.414473 1.084532 2.160904 31 32 33 34 35 31 C 0.000000 32 H 9.823579 0.000000 33 H 8.383247 3.255126 0.000000 34 H 10.027514 2.625236 1.778097 0.000000 35 H 8.326249 3.063744 4.291075 4.775030 0.000000 36 H 10.050785 2.500443 4.736772 4.549847 1.775400 37 H 9.102867 2.478070 4.869425 4.902344 1.773675 38 H 8.743066 4.050976 2.622307 3.475701 3.513383 39 H 10.604568 4.336647 4.556441 4.591809 3.576225 40 H 13.992724 4.507147 6.160066 4.655462 6.454735 41 H 13.082127 5.823328 6.625584 6.123325 5.582731 42 H 11.826407 4.954546 3.585588 2.555161 6.887837 43 H 6.647850 5.160697 4.727645 5.468129 5.943124 44 H 10.997651 7.017036 4.781543 5.205205 7.182418 45 H 4.589467 6.861681 5.965755 7.148187 6.736840 46 H 4.603865 5.598026 4.493380 6.032617 3.887341 47 H 2.682019 8.976896 7.750612 9.180808 8.239936 48 H 2.681854 8.072067 6.703498 8.362847 6.146935 36 37 38 39 40 36 H 0.000000 37 H 1.771344 0.000000 38 H 4.016566 4.842099 0.000000 39 H 3.202005 4.741354 2.432931 0.000000 40 H 4.949591 6.150879 6.083793 4.957030 0.000000 41 H 4.551598 6.317184 4.793524 2.499449 4.304549 42 H 6.469405 7.230507 4.531968 5.382623 4.747564 43 H 6.825859 5.584064 6.725733 8.406141 9.393173 44 H 7.343349 8.397286 3.697335 4.730801 7.235145 45 H 8.028715 6.748050 7.513691 9.378942 11.228613 46 H 5.585808 4.985562 4.389349 6.071419 9.529730 47 H 9.772177 8.557976 8.868181 10.820723 13.331643 48 H 7.904297 7.264911 6.453636 8.136853 11.956252 41 42 43 44 45 41 H 0.000000 42 H 6.273118 0.000000 43 H 10.538013 7.687920 0.000000 44 H 5.901191 4.173903 9.358757 0.000000 45 H 11.718554 9.264452 2.261064 10.118898 0.000000 46 H 8.539723 7.985570 4.803389 7.402552 4.302665 47 H 13.270237 11.135311 4.709707 11.262279 2.453576 48 H 10.582838 10.117139 6.352990 8.915781 4.963591 46 47 48 46 H 0.000000 47 H 4.961872 0.000000 48 H 2.478648 4.310627 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690615 0.0621151 0.0589347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4370424663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000106 0.000061 0.000026 Rot= 1.000000 -0.000044 -0.000007 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3384 1655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1636 725. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319745 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025745 -0.000008450 0.000059405 2 9 -0.000000886 -0.000008304 -0.000003812 3 9 -0.000006351 0.000000682 -0.000006049 4 8 -0.000034759 0.000014898 0.000001475 5 7 0.000016821 -0.000011976 -0.000020808 6 7 -0.000018606 0.000010590 -0.000030021 7 7 0.000009804 -0.000005255 0.000049747 8 7 -0.000037885 0.000060890 0.000037774 9 7 0.000045249 0.000035099 -0.000002019 10 6 0.000018134 0.000015025 -0.000032964 11 6 0.000000276 -0.000018167 0.000029854 12 6 -0.000021271 -0.000007708 0.000014315 13 6 0.000005871 -0.000011581 0.000089342 14 6 -0.000002934 0.000019704 0.000028080 15 6 0.000003053 0.000016195 -0.000085063 16 6 0.000029691 0.000015901 -0.000044347 17 6 -0.000007649 -0.000002108 -0.000012357 18 6 0.000038576 0.000016915 0.000015523 19 6 -0.000014321 -0.000003917 -0.000012441 20 6 0.000030332 0.000014770 -0.000019265 21 6 -0.000002712 -0.000013164 -0.000011725 22 6 -0.000025680 -0.000021678 -0.000024607 23 6 -0.000011527 -0.000009951 0.000034982 24 6 -0.000037858 -0.000000170 -0.000010140 25 6 0.000007038 -0.000037625 -0.000031712 26 6 -0.000020834 -0.000009330 0.000021954 27 6 0.000006679 -0.000028716 0.000040993 28 6 0.000049115 0.000014699 -0.000014745 29 6 0.000001444 0.000021215 -0.000042330 30 6 0.000009433 0.000010423 0.000036834 31 6 -0.000059249 -0.000049238 -0.000012809 32 1 -0.000012461 0.000004293 -0.000014819 33 1 -0.000003951 -0.000006259 -0.000003560 34 1 0.000020413 -0.000001687 0.000006271 35 1 0.000004885 -0.000002358 -0.000017941 36 1 0.000000148 0.000002869 -0.000001869 37 1 0.000004770 0.000001255 -0.000002874 38 1 0.000010010 -0.000019739 0.000008025 39 1 -0.000011268 0.000002412 -0.000009595 40 1 0.000004163 0.000000240 0.000000019 41 1 0.000003063 0.000003178 0.000001475 42 1 0.000008470 -0.000005511 -0.000002986 43 1 -0.000015125 -0.000014601 0.000000629 44 1 -0.000001273 0.000001858 0.000010819 45 1 0.000007910 0.000011421 -0.000017556 46 1 -0.000003836 0.000004221 -0.000005472 47 1 -0.000010328 -0.000000730 -0.000006940 48 1 -0.000000329 -0.000000530 0.000013307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089342 RMS 0.000022926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049736 RMS 0.000012589 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.64D-07 DEPred=-3.23D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 6.39D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00243 0.00351 0.00622 0.00692 Eigenvalues --- 0.00946 0.00997 0.01173 0.01463 0.01519 Eigenvalues --- 0.01584 0.01669 0.01735 0.01897 0.02004 Eigenvalues --- 0.02012 0.02063 0.02089 0.02096 0.02109 Eigenvalues --- 0.02115 0.02130 0.02132 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02332 0.02443 0.02451 0.02709 Eigenvalues --- 0.02922 0.03752 0.04223 0.04809 0.04996 Eigenvalues --- 0.05320 0.05511 0.05618 0.05773 0.05855 Eigenvalues --- 0.06754 0.07165 0.08003 0.09361 0.12859 Eigenvalues --- 0.14856 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16055 0.16098 0.16193 0.17067 Eigenvalues --- 0.17476 0.18855 0.19096 0.21877 0.22186 Eigenvalues --- 0.22496 0.23066 0.23222 0.23643 0.24019 Eigenvalues --- 0.24188 0.24614 0.24881 0.24939 0.24998 Eigenvalues --- 0.25002 0.25137 0.25306 0.25502 0.25729 Eigenvalues --- 0.26402 0.26893 0.27416 0.28467 0.30132 Eigenvalues --- 0.30577 0.31919 0.32304 0.33411 0.34420 Eigenvalues --- 0.34520 0.34560 0.34654 0.34831 0.35104 Eigenvalues --- 0.35292 0.35420 0.35436 0.35521 0.35532 Eigenvalues --- 0.35597 0.35634 0.35738 0.35886 0.36018 Eigenvalues --- 0.36145 0.39713 0.40687 0.41125 0.41762 Eigenvalues --- 0.42133 0.42424 0.43317 0.44811 0.45444 Eigenvalues --- 0.45903 0.46138 0.46694 0.46920 0.47040 Eigenvalues --- 0.47443 0.47618 0.48370 0.48915 0.51186 Eigenvalues --- 0.51443 0.52926 0.53730 0.54766 0.59024 Eigenvalues --- 0.61231 0.64540 1.25685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.30087931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17585 0.14826 -0.14789 -0.12990 -0.06252 RFO-DIIS coefs: -0.01886 0.00275 0.01049 0.00261 0.01920 Iteration 1 RMS(Cart)= 0.00146730 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000157 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 3.33806 0.00005 0.00009 0.00004 0.00013 3.33820 R2 3.25809 -0.00003 0.00014 -0.00018 -0.00005 3.25804 R3 2.57309 -0.00000 0.00010 -0.00008 0.00002 2.57312 R4 2.54953 0.00001 -0.00018 0.00013 -0.00005 2.54948 R5 2.67559 -0.00002 -0.00014 0.00007 -0.00007 2.67552 R6 1.84894 -0.00002 0.00001 -0.00003 -0.00002 1.84892 R7 2.57539 -0.00004 -0.00001 -0.00008 -0.00008 2.57531 R8 2.75618 -0.00000 -0.00006 0.00007 0.00001 2.75619 R9 2.54564 0.00001 0.00010 -0.00004 0.00005 2.54569 R10 2.45657 0.00000 -0.00010 0.00009 -0.00001 2.45656 R11 2.61723 0.00003 -0.00003 0.00007 0.00004 2.61726 R12 2.50768 -0.00000 0.00001 -0.00000 0.00001 2.50769 R13 2.50945 0.00003 -0.00013 0.00013 0.00000 2.50945 R14 2.56811 0.00003 -0.00004 0.00007 0.00003 2.56814 R15 2.20047 0.00005 -0.00003 0.00005 0.00003 2.20050 R16 2.97117 -0.00002 0.00019 -0.00018 0.00001 2.97118 R17 2.93938 -0.00000 0.00002 0.00000 0.00002 2.93940 R18 2.91502 -0.00002 0.00013 -0.00012 0.00000 2.91502 R19 2.91005 -0.00002 0.00006 -0.00010 -0.00004 2.91001 R20 2.85855 -0.00002 0.00002 -0.00006 -0.00004 2.85850 R21 2.06560 -0.00000 -0.00000 -0.00002 -0.00002 2.06557 R22 2.06322 -0.00001 0.00001 -0.00002 -0.00000 2.06321 R23 2.05802 -0.00000 -0.00000 -0.00001 -0.00001 2.05800 R24 2.64298 -0.00004 0.00003 -0.00008 -0.00005 2.64293 R25 2.64658 0.00002 0.00000 0.00004 0.00004 2.64662 R26 2.06106 0.00001 -0.00003 0.00005 0.00002 2.06108 R27 2.06476 -0.00000 -0.00001 -0.00001 -0.00001 2.06475 R28 2.06593 0.00000 -0.00001 0.00000 -0.00001 2.06592 R29 2.62238 0.00001 -0.00006 0.00005 -0.00002 2.62237 R30 2.63612 -0.00002 -0.00002 -0.00001 -0.00003 2.63609 R31 2.04671 0.00000 0.00000 -0.00000 0.00000 2.04671 R32 2.59819 0.00000 -0.00002 0.00002 0.00000 2.59819 R33 2.78603 -0.00002 0.00007 -0.00007 0.00000 2.78603 R34 2.62600 -0.00001 0.00008 -0.00005 0.00002 2.62603 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62408 0.00002 0.00000 0.00003 0.00003 2.62412 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04813 R38 2.04228 -0.00001 0.00002 -0.00004 -0.00002 2.04226 R39 2.04067 -0.00001 0.00001 -0.00002 -0.00002 2.04066 R40 2.65927 0.00002 -0.00004 0.00007 0.00003 2.65931 R41 2.65828 -0.00002 0.00008 -0.00007 0.00001 2.65829 R42 2.04315 -0.00000 0.00000 -0.00001 -0.00001 2.04314 R43 2.62208 0.00003 -0.00005 0.00008 0.00003 2.62211 R44 2.04922 -0.00002 0.00003 -0.00007 -0.00004 2.04918 R45 2.62405 0.00001 -0.00005 0.00004 -0.00001 2.62404 R46 2.04685 0.00001 -0.00002 0.00002 -0.00001 2.04684 R47 2.65831 -0.00001 0.00003 -0.00003 0.00000 2.65831 R48 2.04920 -0.00001 0.00002 -0.00004 -0.00002 2.04918 R49 2.65586 0.00001 -0.00001 0.00003 0.00002 2.65587 R50 2.04947 -0.00001 0.00004 -0.00005 -0.00002 2.04945 R51 2.70522 -0.00001 0.00001 -0.00005 -0.00004 2.70518 A1 1.55792 -0.00001 -0.00002 -0.00003 -0.00005 1.55787 A2 1.87565 -0.00000 0.00003 -0.00006 -0.00003 1.87562 A3 2.10136 -0.00002 0.00012 -0.00004 0.00008 2.10144 A4 1.90664 -0.00001 -0.00002 -0.00004 -0.00006 1.90658 A5 2.27504 0.00003 -0.00008 0.00008 -0.00001 2.27504 A6 1.96267 -0.00002 0.00012 -0.00015 -0.00003 1.96264 A7 1.79279 0.00001 0.00005 -0.00001 0.00004 1.79283 A8 1.79313 -0.00004 0.00015 -0.00024 -0.00008 1.79304 A9 1.87051 0.00001 0.00003 -0.00002 0.00002 1.87052 A10 1.90397 0.00000 0.00001 0.00014 0.00015 1.90411 A11 1.93061 -0.00001 0.00005 -0.00007 -0.00002 1.93060 A12 1.91945 -0.00001 0.00001 -0.00007 -0.00006 1.91939 A13 1.91024 -0.00000 -0.00008 0.00001 -0.00007 1.91017 A14 1.92822 0.00001 -0.00001 -0.00000 -0.00001 1.92820 A15 1.94538 0.00001 -0.00005 0.00007 0.00003 1.94541 A16 1.97955 -0.00000 0.00001 -0.00003 -0.00003 1.97953 A17 1.85188 -0.00001 -0.00002 -0.00006 -0.00008 1.85180 A18 1.91832 -0.00001 0.00001 -0.00004 -0.00003 1.91828 A19 1.89515 -0.00000 0.00012 -0.00010 0.00002 1.89517 A20 1.86905 0.00001 -0.00006 0.00016 0.00010 1.86915 A21 1.95466 -0.00003 0.00002 -0.00004 -0.00003 1.95463 A22 1.88933 0.00001 0.00011 -0.00004 0.00007 1.88939 A23 1.87294 0.00002 -0.00008 0.00011 0.00003 1.87297 A24 1.89712 0.00000 -0.00000 -0.00002 -0.00002 1.89710 A25 1.94212 0.00001 -0.00011 0.00011 0.00000 1.94212 A26 1.90656 -0.00001 0.00007 -0.00012 -0.00005 1.90651 A27 2.14550 0.00003 0.00004 0.00006 0.00010 2.14560 A28 2.10998 -0.00003 -0.00003 -0.00004 -0.00007 2.10990 A29 2.02771 -0.00001 -0.00001 -0.00002 -0.00003 2.02767 A30 1.92826 0.00002 -0.00017 0.00023 0.00006 1.92832 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91795 -0.00001 0.00002 -0.00006 -0.00004 1.91792 A33 1.89918 -0.00001 0.00006 -0.00006 0.00000 1.89918 A34 1.89568 -0.00001 0.00007 -0.00007 0.00000 1.89568 A35 1.88954 0.00000 0.00001 -0.00001 0.00000 1.88954 A36 1.97866 0.00001 -0.00005 0.00008 0.00003 1.97869 A37 2.10684 -0.00004 0.00012 -0.00020 -0.00008 2.10677 A38 2.19704 0.00003 -0.00007 0.00011 0.00004 2.19709 A39 2.08125 -0.00000 0.00002 -0.00002 0.00001 2.08126 A40 2.04062 -0.00001 -0.00003 -0.00000 -0.00004 2.04058 A41 2.16131 0.00001 0.00001 0.00002 0.00003 2.16134 A42 2.13336 0.00001 -0.00000 0.00002 0.00002 2.13338 A43 2.05925 0.00001 -0.00015 0.00018 0.00003 2.05928 A44 2.09054 -0.00002 0.00015 -0.00020 -0.00005 2.09049 A45 1.99864 -0.00000 -0.00003 0.00002 -0.00001 1.99863 A46 2.07724 -0.00001 -0.00000 -0.00002 -0.00002 2.07722 A47 2.20730 0.00001 0.00003 -0.00001 0.00003 2.20733 A48 2.04639 0.00000 0.00004 -0.00002 0.00002 2.04641 A49 2.11163 -0.00000 0.00006 -0.00004 0.00001 2.11164 A50 2.12517 0.00000 -0.00009 0.00006 -0.00003 2.12514 A51 2.06731 -0.00000 0.00005 -0.00004 0.00001 2.06732 A52 2.12079 -0.00000 0.00006 -0.00005 0.00001 2.12080 A53 2.09508 0.00000 -0.00011 0.00009 -0.00001 2.09507 A54 1.92918 0.00002 -0.00008 0.00015 0.00008 1.92926 A55 2.14372 -0.00002 0.00001 -0.00010 -0.00009 2.14363 A56 2.21027 -0.00000 0.00007 -0.00005 0.00002 2.21028 A57 1.92685 0.00002 -0.00001 0.00008 0.00006 1.92691 A58 2.10456 -0.00003 0.00006 -0.00017 -0.00011 2.10445 A59 2.25176 0.00001 -0.00005 0.00010 0.00005 2.25181 A60 2.06862 0.00001 0.00002 0.00001 0.00003 2.06866 A61 2.08428 -0.00000 0.00005 -0.00004 0.00001 2.08430 A62 2.13028 -0.00001 -0.00007 0.00003 -0.00004 2.13023 A63 2.12457 0.00003 -0.00003 0.00009 0.00006 2.12463 A64 2.08901 -0.00002 -0.00002 -0.00003 -0.00004 2.08896 A65 2.06961 -0.00001 0.00005 -0.00006 -0.00002 2.06959 A66 2.00302 0.00001 -0.00011 0.00013 0.00002 2.00304 A67 2.12312 -0.00000 0.00003 -0.00005 -0.00002 2.12310 A68 2.15704 -0.00001 0.00008 -0.00008 -0.00001 2.15704 A69 2.11118 0.00000 -0.00002 0.00003 0.00001 2.11119 A70 2.10057 0.00001 0.00000 0.00005 0.00006 2.10063 A71 2.07142 -0.00001 0.00002 -0.00008 -0.00006 2.07135 A72 2.11131 0.00002 -0.00007 0.00010 0.00003 2.11134 A73 2.07511 -0.00001 -0.00007 0.00004 -0.00003 2.07508 A74 2.09677 -0.00001 0.00014 -0.00014 -0.00000 2.09677 A75 2.09267 -0.00001 0.00002 -0.00004 -0.00003 2.09265 A76 2.09793 0.00000 0.00004 -0.00003 0.00001 2.09794 A77 2.09258 0.00000 -0.00006 0.00007 0.00002 2.09260 A78 2.09245 -0.00001 0.00005 -0.00008 -0.00003 2.09242 A79 2.09866 0.00000 0.00001 0.00001 0.00002 2.09867 A80 2.09208 0.00000 -0.00005 0.00007 0.00001 2.09209 A81 2.08915 0.00001 -0.00002 0.00006 0.00004 2.08918 A82 2.09634 0.00000 -0.00002 -0.00001 -0.00002 2.09631 A83 2.09770 -0.00001 0.00004 -0.00005 -0.00001 2.09769 A84 3.14173 -0.00003 -0.00029 -0.00028 -0.00057 3.14115 A85 3.14178 -0.00004 0.00036 -0.00145 -0.00110 3.14068 D1 0.00670 -0.00000 0.00002 -0.00002 -0.00000 0.00670 D2 3.11224 -0.00000 0.00005 -0.00013 -0.00009 3.11216 D3 -0.00379 0.00000 -0.00001 0.00012 0.00011 -0.00368 D4 3.13366 0.00000 0.00025 0.00005 0.00030 3.13396 D5 -2.79977 0.00000 -0.00055 0.00015 -0.00040 -2.80017 D6 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-0.00000 0.00052 -0.00024 0.00028 -3.08783 D43 1.10846 0.00001 0.00038 -0.00015 0.00022 1.10868 D44 -0.99179 0.00001 0.00035 -0.00006 0.00030 -0.99149 D45 -0.97754 -0.00001 0.00041 -0.00027 0.00014 -0.97740 D46 -3.06416 0.00000 0.00027 -0.00018 0.00009 -3.06408 D47 1.11878 0.00000 0.00025 -0.00008 0.00016 1.11894 D48 -3.10174 -0.00000 0.00070 -0.00041 0.00030 -3.10144 D49 0.04428 -0.00000 0.00057 -0.00016 0.00041 0.04469 D50 1.12434 -0.00001 0.00068 -0.00036 0.00033 1.12467 D51 -2.01283 -0.00000 0.00055 -0.00011 0.00044 -2.01238 D52 -0.99170 -0.00000 0.00074 -0.00028 0.00046 -0.99124 D53 2.15432 0.00000 0.00060 -0.00003 0.00058 2.15489 D54 1.12866 -0.00000 0.00028 -0.00046 -0.00018 1.12848 D55 -0.97655 -0.00000 0.00032 -0.00052 -0.00020 -0.97675 D56 -3.06303 0.00000 0.00029 -0.00045 -0.00016 -3.06319 D57 -1.08146 0.00000 0.00030 -0.00044 -0.00014 -1.08159 D58 3.09652 0.00000 0.00034 -0.00050 -0.00016 3.09636 D59 1.01004 0.00000 0.00031 -0.00043 -0.00012 1.00992 D60 -3.12072 -0.00000 0.00031 -0.00055 -0.00025 -3.12097 D61 1.05726 -0.00001 0.00034 -0.00061 -0.00027 1.05699 D62 -1.02922 -0.00000 0.00031 -0.00054 -0.00023 -1.02945 D63 1.96121 -0.00000 -0.00012 0.00015 0.00003 1.96124 D64 -1.22123 -0.00000 -0.00009 0.00002 -0.00006 -1.22130 D65 -2.13124 0.00000 -0.00017 0.00019 0.00002 -2.13122 D66 0.96951 0.00000 -0.00013 0.00006 -0.00008 0.96943 D67 -0.07571 0.00000 -0.00006 0.00014 0.00008 -0.07563 D68 3.02503 0.00000 -0.00002 0.00001 -0.00001 3.02502 D69 -0.00141 -0.00000 -0.00001 0.00000 -0.00001 -0.00142 D70 3.14115 0.00000 -0.00005 0.00010 0.00005 3.14120 D71 3.13596 -0.00001 0.00011 -0.00023 -0.00012 3.13583 D72 -0.00468 -0.00000 0.00007 -0.00014 -0.00006 -0.00474 D73 -3.14151 -0.00000 0.00003 -0.00007 -0.00004 -3.14155 D74 0.00758 -0.00000 0.00001 -0.00005 -0.00004 0.00754 D75 0.00422 0.00000 -0.00009 0.00016 0.00007 0.00429 D76 -3.12987 0.00000 -0.00011 0.00018 0.00007 -3.12980 D77 -3.13882 0.00000 -0.00005 0.00013 0.00007 -3.13875 D78 0.00289 0.00000 -0.00005 0.00012 0.00007 0.00296 D79 0.00183 0.00000 -0.00002 0.00003 0.00002 0.00185 D80 -3.13964 0.00000 -0.00001 0.00002 0.00001 -3.13963 D81 -0.00105 -0.00000 0.00005 -0.00008 -0.00003 -0.00108 D82 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13291 -0.00000 0.00007 -0.00010 -0.00003 3.13288 D84 -0.00737 0.00000 0.00002 -0.00002 -0.00001 -0.00738 D85 0.00047 -0.00001 0.00000 -0.00020 -0.00020 0.00027 D86 -3.13653 -0.00001 -0.00029 -0.00012 -0.00041 -3.13693 D87 3.13883 -0.00000 0.00009 -0.00006 0.00003 3.13886 D88 0.00183 -0.00000 -0.00021 0.00003 -0.00018 0.00165 D89 -3.06286 -0.00001 -0.00163 -0.00068 -0.00232 -3.06518 D90 0.07933 -0.00001 -0.00159 -0.00080 -0.00239 0.07694 D91 0.08210 -0.00002 -0.00172 -0.00084 -0.00256 0.07954 D92 -3.05889 -0.00002 -0.00168 -0.00095 -0.00263 -3.06152 D93 -3.14135 -0.00000 0.00001 -0.00003 -0.00002 -3.14137 D94 0.00170 0.00000 -0.00003 0.00006 0.00003 0.00173 D95 0.00012 -0.00000 0.00001 -0.00002 -0.00002 0.00011 D96 -3.14001 0.00000 -0.00003 0.00007 0.00003 -3.13998 D97 3.14100 0.00000 -0.00003 0.00006 0.00003 3.14102 D98 -0.00206 -0.00000 0.00001 -0.00003 -0.00002 -0.00209 D99 -0.00188 -0.00000 0.00002 -0.00002 0.00000 -0.00188 D100 3.13824 -0.00000 0.00006 -0.00011 -0.00005 3.13820 D101 -3.13749 -0.00000 -0.00009 -0.00009 -0.00017 -3.13767 D102 0.00994 -0.00000 -0.00020 -0.00016 -0.00036 0.00958 D103 0.00351 -0.00000 -0.00013 0.00002 -0.00010 0.00340 D104 -3.13225 -0.00000 -0.00023 -0.00005 -0.00029 -3.13253 D105 3.13837 0.00000 0.00006 0.00008 0.00014 3.13850 D106 -0.00133 0.00000 0.00004 0.00009 0.00013 -0.00120 D107 -0.00264 0.00000 0.00010 -0.00003 0.00007 -0.00258 D108 3.14085 0.00000 0.00008 -0.00001 0.00006 3.14091 D109 -0.00201 -0.00000 0.00008 -0.00003 0.00005 -0.00196 D110 -3.14074 0.00000 -0.00000 -0.00001 -0.00001 -3.14075 D111 3.13384 0.00000 0.00018 0.00004 0.00023 3.13407 D112 -0.00490 0.00000 0.00011 0.00007 0.00017 -0.00472 D113 0.00030 0.00000 -0.00002 0.00004 0.00002 0.00032 D114 -3.14016 -0.00000 -0.00002 -0.00001 -0.00003 -3.14020 D115 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D116 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D117 -0.00041 0.00000 0.00000 0.00004 0.00005 -0.00036 D118 -3.14107 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13834 0.00000 0.00008 0.00002 0.00010 3.13844 D120 -0.00233 0.00000 0.00003 0.00006 0.00009 -0.00223 D121 0.00125 -0.00000 -0.00003 -0.00005 -0.00008 0.00117 D122 -3.14126 -0.00000 0.00002 -0.00009 -0.00008 -3.14134 D123 -3.14147 -0.00000 -0.00003 0.00000 -0.00002 -3.14149 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009086 0.000006 NO RMS Displacement 0.001467 0.000004 NO Predicted change in Energy=-1.790748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763521 -1.774613 2.576301 2 9 0 -3.578002 -1.131325 1.746070 3 9 0 -7.049173 -1.131159 -1.418209 4 8 0 -0.881674 0.269340 -1.281905 5 7 0 -2.121392 2.065555 0.705809 6 7 0 1.551188 -1.021687 0.242867 7 7 0 -1.800394 2.768582 -0.416653 8 7 0 -3.445802 3.820244 0.725898 9 7 0 8.665359 1.003558 -1.654831 10 6 0 -1.573036 -0.218763 -0.146857 11 6 0 -0.893279 -1.576102 0.262559 12 6 0 -1.441832 0.811627 1.010961 13 6 0 -3.058050 -0.468510 -0.481317 14 6 0 -0.817056 -2.549754 -0.928038 15 6 0 0.479437 -1.400812 0.873339 16 6 0 -3.987511 -0.908010 0.466820 17 6 0 -3.546878 -0.266145 -1.778073 18 6 0 2.665595 -0.991757 1.064704 19 6 0 -5.327041 -1.138111 0.186794 20 6 0 -4.883894 -0.483194 -2.111520 21 6 0 -3.102734 2.709179 1.367209 22 6 0 2.425793 -1.368854 2.364955 23 6 0 -5.751746 -0.915724 -1.117527 24 6 0 3.960463 -0.571575 0.498722 25 6 0 -2.625746 3.806023 -0.357704 26 6 0 5.145736 -0.606525 1.256509 27 6 0 4.025817 -0.121339 -0.832382 28 6 0 6.355172 -0.202900 0.709084 29 6 0 5.230571 0.284151 -1.391225 30 6 0 6.406710 0.246988 -0.622757 31 6 0 7.652164 0.663806 -1.192272 32 1 0 -1.533427 -2.015804 1.031738 33 1 0 -0.383235 1.026277 1.170136 34 1 0 -1.872427 0.425898 1.933906 35 1 0 -0.167209 -2.149685 -1.707280 36 1 0 -1.809757 -2.721612 -1.350910 37 1 0 -0.414471 -3.510856 -0.597315 38 1 0 -1.071943 1.226468 -1.352490 39 1 0 -2.849586 0.063538 -2.538425 40 1 0 -6.007713 -1.476886 0.958032 41 1 0 -5.249647 -0.323067 -3.119122 42 1 0 -3.523118 2.342885 2.292983 43 1 0 3.115093 -1.426752 3.194191 44 1 0 -2.628342 4.572842 -1.119900 45 1 0 5.129968 -0.956435 2.282762 46 1 0 3.116690 -0.092961 -1.420498 47 1 0 7.261219 -0.235655 1.303968 48 1 0 5.267215 0.630424 -2.418329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466758 0.000000 3 F 8.798200 4.696987 0.000000 4 O 4.665851 4.289602 6.325980 0.000000 5 N 5.154450 3.663864 6.246076 2.952000 0.000000 6 N 2.575313 5.346048 8.759986 3.148094 4.820085 7 N 6.014321 4.800681 6.615193 2.799807 1.362795 8 N 7.241879 5.057298 6.488287 4.818189 2.198499 9 N 9.384016 12.885020 15.860627 9.582483 11.092991 10 C 3.910979 2.904450 5.695338 1.415825 2.499169 11 C 2.852682 3.099415 6.396717 2.406483 3.868643 12 C 3.741993 2.979710 6.412297 2.421794 1.458512 13 C 5.065505 2.381370 4.152822 2.433511 2.950946 14 C 3.921666 4.097025 6.410300 2.841951 5.066737 15 C 1.766497 4.158977 7.874253 3.047475 4.336828 16 C 5.270030 1.361634 3.602347 3.753720 3.518750 17 C 6.309960 3.628924 3.625440 2.763375 3.693035 18 C 2.552583 6.282217 10.028011 4.436221 5.691327 19 C 6.573418 2.343186 2.354107 4.888689 4.561692 20 C 7.452297 4.123885 2.364101 4.155999 4.697327 21 C 6.042700 3.888301 6.170991 4.231280 1.347120 22 C 1.724081 6.040281 10.205087 5.188700 5.935051 23 C 7.538618 3.601642 1.349125 5.014877 5.039052 24 C 3.998009 7.661440 11.189273 5.227242 6.632217 25 C 7.158143 5.450693 6.713206 4.050193 2.101109 26 C 4.723356 8.753211 12.495806 6.598512 7.762373 27 C 4.999501 8.092376 11.136351 4.943497 6.703485 28 C 6.101094 10.030218 13.603805 7.520571 8.774853 29 C 6.319360 9.457122 12.361065 6.113240 7.849988 30 C 6.794588 10.354012 13.549642 7.318163 8.820476 31 C 8.222010 11.746191 14.812233 8.543420 10.054353 32 H 2.778456 2.339415 6.099860 3.316566 4.136355 33 H 3.337266 3.897882 7.469189 2.614173 2.077712 34 H 3.493300 2.317156 6.360802 3.368612 2.063657 35 H 4.399547 4.959455 6.962929 2.557946 5.235464 36 H 4.789734 3.904739 5.475905 3.132394 5.219596 37 H 3.804477 4.600169 7.096203 3.869990 5.975623 38 H 5.273596 4.630399 6.425730 0.978407 2.458049 39 H 6.526390 4.507236 4.507628 2.343902 3.881159 40 H 6.968288 2.577578 2.617382 5.860282 5.264599 41 H 8.408509 5.207472 2.604690 4.775511 5.488314 42 H 5.950575 3.517423 6.186678 4.904757 2.135619 43 H 2.456153 6.854331 11.165747 6.235888 6.768236 44 H 8.090539 6.453926 7.222767 4.647282 3.142722 45 H 4.452128 8.726247 12.730247 7.095718 8.012579 46 H 4.933535 7.478253 10.218739 4.017136 6.051271 47 H 6.797596 10.885146 14.594502 8.558532 9.679192 48 H 7.142395 9.933974 12.481859 6.263439 8.149316 6 7 8 9 10 6 N 0.000000 7 N 5.102373 0.000000 8 N 6.974777 2.262473 0.000000 9 N 7.636380 10.685522 12.660245 0.000000 10 C 3.249207 3.008108 4.536797 10.420786 0.000000 11 C 2.506627 4.490041 5.987537 10.084571 1.572279 12 C 3.592934 2.448739 3.626146 10.454596 1.555461 13 C 4.698459 3.473419 4.472262 11.873602 1.542564 14 C 3.051981 5.432602 7.086795 10.152362 2.572016 15 C 1.299955 4.923977 6.533656 8.898424 2.578892 16 C 5.544390 4.368218 4.766230 12.971145 2.584831 17 C 5.535821 3.756759 4.793606 12.278683 2.561086 18 C 1.384996 6.023257 7.785840 6.882900 4.475644 19 C 6.879442 5.297512 5.330570 14.274647 3.879314 20 C 6.873383 4.791095 5.351507 13.638227 3.858964 21 C 6.069802 2.209476 1.327946 12.269062 3.633898 22 C 2.321362 6.535777 8.005553 7.792253 4.860303 23 C 7.429316 5.447799 5.580769 14.554217 4.346213 24 C 2.464279 6.721758 8.613503 5.408778 5.582191 25 C 6.412039 1.327013 1.359002 11.705785 4.165520 26 C 3.757740 7.901870 9.679481 4.843140 6.874714 27 C 2.844393 6.516840 8.590075 4.844292 5.641506 28 C 4.895512 8.752728 10.594577 3.518607 7.974294 29 C 4.232414 7.520416 9.605499 3.519204 6.934727 30 C 5.092635 8.588216 10.566882 2.595972 8.007480 31 C 6.490179 9.715067 11.696466 1.164455 9.326100 32 H 3.335482 5.005943 6.148998 10.970389 2.149422 33 H 2.965801 2.749884 4.169281 9.479346 2.167999 34 H 4.083657 3.319411 3.931459 11.147092 2.198818 35 H 2.833433 5.340633 7.232536 9.378697 2.853021 36 H 4.089721 5.569125 7.055894 11.121929 2.787478 37 H 3.281110 6.433099 8.042691 10.195174 3.518958 38 H 3.805283 1.945391 4.084430 9.744544 1.947649 39 H 5.317904 3.594438 5.012396 11.586990 2.725595 40 H 7.606290 6.133131 5.888706 15.108894 4.740255 41 H 7.618556 5.362740 5.933385 14.054589 4.728922 42 H 6.424321 3.239001 2.155069 12.881692 4.039515 43 H 3.364549 7.402772 8.756070 7.760468 5.882209 44 H 7.115079 2.106041 2.154440 11.856375 5.001996 45 H 4.119842 8.318204 9.939030 5.643154 7.167808 46 H 2.465788 5.777010 7.936403 5.660829 4.861226 47 H 5.860737 9.700454 11.464065 3.501677 8.952611 48 H 4.860071 7.650459 9.796824 3.502790 7.257392 11 12 13 14 15 11 C 0.000000 12 C 2.561692 0.000000 13 C 2.542901 2.545153 0.000000 14 C 1.539912 3.930514 3.090823 0.000000 15 C 1.512655 2.933445 3.901037 2.499184 0.000000 16 C 3.172119 3.119891 1.398578 3.833110 4.512397 17 C 3.594684 3.656709 1.400529 3.659146 4.952642 18 C 3.694655 4.486205 5.951813 4.304327 2.232316 19 C 4.455987 4.424429 2.458263 4.855465 5.852823 20 C 4.770294 4.824338 2.447751 4.712798 6.206184 21 C 4.946269 2.546804 3.676513 6.176475 5.474293 22 C 3.934369 4.641802 6.243750 4.770157 2.452396 23 C 5.093666 5.107794 2.803705 5.201645 6.559458 24 C 4.962223 5.600038 7.087356 5.364096 3.597988 25 C 5.688008 3.498757 4.298115 6.632686 6.186174 26 C 6.196589 6.742960 8.386966 6.641030 4.748901 27 C 5.245258 5.844957 7.101052 5.418466 4.138037 28 C 7.390880 7.868524 9.491910 7.721966 5.998853 29 C 6.610377 7.111237 8.372316 6.694726 5.526357 30 C 7.576099 8.036632 9.492819 7.752274 6.331359 31 C 8.953118 9.358250 10.793344 9.062256 7.744509 32 H 1.093053 2.828991 2.647250 2.153836 2.110670 33 H 2.802894 1.091805 3.480850 4.168756 2.592885 34 H 2.785702 1.089049 2.835308 4.261342 3.161161 35 H 2.176337 4.216974 3.561783 1.090676 2.763794 36 H 2.180690 4.265862 2.718620 1.092617 3.454302 37 H 2.170694 4.725027 4.032101 1.093239 2.722899 38 H 3.239553 2.427923 2.752547 3.808540 3.776730 39 H 3.789600 3.890957 2.135000 3.681550 4.986667 40 H 5.162457 5.107579 3.433520 5.625942 6.488148 41 H 5.655423 5.731018 3.432531 5.422807 7.065669 42 H 5.137814 2.884456 3.977055 6.452570 5.661369 43 H 4.968281 5.526517 7.248122 5.806522 3.511938 44 H 6.536907 4.482757 5.099771 7.351798 7.022523 45 H 6.383158 6.923300 8.655740 6.943702 4.879691 46 H 4.594806 5.245035 6.257037 4.663980 3.731926 47 H 8.329296 8.770733 10.475151 8.694564 6.894607 48 H 7.071605 7.536854 8.617987 7.025159 6.154983 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.680441 6.870423 0.000000 19 C 1.387697 2.791058 8.042037 0.000000 20 C 2.762573 1.394958 8.206206 2.430544 0.000000 21 C 3.831133 4.352311 6.860179 4.598104 5.046318 22 C 6.704160 7.352105 1.374904 8.056306 8.617120 23 C 2.371232 2.391592 8.695949 1.389634 1.388623 24 C 7.955155 7.850939 1.474304 9.309994 9.221921 25 C 4.975574 4.410043 7.282872 5.660205 5.154850 26 C 9.172279 9.213365 2.517200 10.540680 10.580752 27 C 8.155991 7.632890 2.491338 9.463006 9.008334 28 C 10.369521 10.209826 3.789689 11.731219 11.590987 29 C 9.478745 8.803186 3.773411 10.769222 10.169073 30 C 10.514800 10.033542 4.286951 11.842920 11.411718 31 C 11.861923 11.252845 5.718453 13.176057 12.621940 32 H 2.751158 3.874317 4.322215 3.984442 4.842995 33 H 4.150532 4.513416 3.657724 5.485686 5.770935 34 H 2.899178 4.130557 4.833105 4.175270 5.124535 35 H 4.567622 3.869741 4.129101 5.588797 5.018736 36 H 3.366884 3.037988 5.371812 4.152504 3.878061 37 H 4.546846 4.662007 4.312189 5.511632 5.606719 38 H 4.045543 2.921356 4.973181 5.105535 4.246180 39 H 3.357122 1.083070 6.671836 3.874087 2.149318 40 H 2.155488 3.874000 8.687520 1.083002 3.416511 41 H 3.846313 2.168196 8.977895 3.405784 1.083825 42 H 3.757505 4.835400 7.136433 4.450562 5.407225 43 H 7.625918 8.393585 2.219456 8.966458 9.644929 44 H 5.865556 4.969175 7.985175 6.450225 5.624440 45 H 9.296688 9.604923 2.749191 10.666542 10.945826 46 H 7.395671 6.675402 2.680961 8.658656 8.039847 47 H 11.299859 11.238989 4.663550 12.669917 12.618661 48 H 9.815335 8.882680 4.640196 11.052268 10.216618 21 22 23 24 25 21 C 0.000000 22 C 6.941935 0.000000 23 C 5.131383 8.899727 0.000000 24 C 7.836222 2.544346 9.851786 0.000000 25 C 2.099026 7.727242 5.713501 7.954557 0.000000 26 C 8.890636 3.034451 11.157363 1.407244 9.081421 27 C 7.979115 3.786731 9.813923 1.406705 7.739043 28 C 9.917929 4.420563 12.264668 2.432037 9.892745 29 C 9.106794 4.970724 11.051058 2.432558 8.671417 30 C 10.022568 5.233074 12.223941 2.812807 9.711964 31 C 11.242879 6.640823 13.496863 4.244324 10.779864 32 H 4.990063 4.227462 4.860425 5.705500 6.084191 33 H 3.204164 3.880063 6.150258 4.676713 3.884602 34 H 2.654839 4.677781 5.114715 6.089115 4.152614 35 H 6.455877 4.890446 5.749566 4.939084 6.583025 36 H 6.209142 5.794609 4.342231 6.429559 6.652992 37 H 7.055136 4.629289 5.957502 5.383374 7.647474 38 H 3.703958 5.726190 5.152160 5.655533 3.171436 39 H 4.724137 7.343331 3.376453 7.483608 4.337262 40 H 5.111699 8.550738 2.165264 10.019735 6.409211 41 H 5.825025 9.491109 2.147027 9.898317 5.617799 42 H 1.080718 7.012256 5.216981 8.229061 3.157877 43 H 7.687988 1.079869 9.872835 2.951530 8.541377 44 H 3.143883 8.543550 6.315062 8.514536 1.081185 45 H 9.058275 2.736679 11.400672 2.167639 9.476506 46 H 7.369161 4.053998 8.911671 2.150448 7.021907 47 H 10.774394 5.078502 13.253807 3.414126 10.809644 48 H 9.418469 5.911904 11.202685 3.414907 8.753824 26 27 28 29 30 26 C 0.000000 27 C 2.419315 0.000000 28 C 1.387560 2.794399 0.000000 29 C 2.794815 1.388582 2.431716 0.000000 30 C 2.418714 2.418317 1.406718 1.405427 0.000000 31 C 3.727258 3.727784 2.459375 2.459234 1.431517 32 H 6.829920 6.161910 8.100662 7.544018 8.420413 33 H 5.765677 4.976629 6.865099 6.214993 7.065770 34 H 7.125966 6.537668 8.342000 7.844053 8.666755 35 H 6.276367 4.739315 7.222898 5.929543 7.080724 36 H 7.723413 6.409697 8.789400 7.655224 8.766591 37 H 6.541231 5.591085 7.647046 6.848275 7.787846 38 H 6.987580 5.298514 7.839338 6.372687 7.577739 39 H 8.875567 7.086320 9.764470 8.164170 9.454229 40 H 11.191338 10.281771 12.430846 11.615476 12.632835 41 H 11.282309 9.555318 12.220533 10.639047 11.934297 42 H 9.215332 8.533857 10.323293 9.717965 10.559157 43 H 2.924191 4.329758 4.262825 5.331835 5.310860 44 H 9.638955 8.148364 10.337138 8.957065 10.029572 45 H 1.084380 3.408908 2.131994 3.879091 3.394162 46 H 3.398108 1.083142 3.877496 2.147455 3.402379 47 H 2.148271 3.878774 1.084380 3.414351 2.162267 48 H 3.879334 2.149755 3.414498 1.084524 2.160914 31 32 33 34 35 31 C 0.000000 32 H 9.823524 0.000000 33 H 8.383317 3.255205 0.000000 34 H 10.027334 2.625022 1.778059 0.000000 35 H 8.326078 3.063772 4.291029 4.774897 0.000000 36 H 10.050581 2.500307 4.736804 4.549809 1.775405 37 H 9.102328 2.478116 4.869336 4.902117 1.773682 38 H 8.743701 4.050906 2.622600 3.475930 3.513237 39 H 10.604679 4.336127 4.556662 4.592155 3.575514 40 H 13.992806 4.507227 6.159997 4.655481 6.455078 41 H 13.082179 5.822825 6.625739 6.123696 5.582204 42 H 11.825956 4.954572 3.585123 2.555104 6.888209 43 H 6.648045 5.160612 4.727838 5.467722 5.943110 44 H 10.998846 7.017025 4.781515 5.205217 7.182936 45 H 4.589391 6.862081 5.963598 7.146054 6.738277 46 H 4.603836 5.597712 4.495949 6.034280 3.885403 47 H 2.681991 8.977129 7.749069 9.179214 8.240915 48 H 2.681849 8.071816 6.705324 8.364106 6.145532 36 37 38 39 40 36 H 0.000000 37 H 1.771338 0.000000 38 H 4.016430 4.841983 0.000000 39 H 3.201326 4.740673 2.432872 0.000000 40 H 4.950090 6.151463 6.083458 4.957003 0.000000 41 H 4.551091 6.316679 4.793252 2.499393 4.304550 42 H 6.470138 7.230753 4.532562 5.384382 4.748258 43 H 6.825595 5.583621 6.726302 8.406024 9.393003 44 H 7.343875 8.397648 3.697931 4.732334 7.234443 45 H 8.029895 6.749868 7.512910 9.378564 11.228255 46 H 5.584311 4.982844 4.392057 6.072125 9.530341 47 H 9.772972 8.559091 8.867703 10.820438 13.331350 48 H 7.903105 7.262771 6.455711 8.137459 11.956779 41 42 43 44 45 41 H 0.000000 42 H 6.275275 0.000000 43 H 10.537785 7.686884 0.000000 44 H 5.902377 4.173859 9.359142 0.000000 45 H 11.718273 9.260752 2.260890 10.116441 0.000000 46 H 8.540133 7.988138 4.803577 7.407123 4.302675 47 H 13.270009 11.132338 4.709779 11.260559 2.453527 48 H 10.583225 10.119236 6.353265 8.920112 4.963589 46 47 48 46 H 0.000000 47 H 4.961874 0.000000 48 H 2.478651 4.310643 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690443 0.0621110 0.0589362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4087234330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000046 0.000017 0.000047 Rot= 1.000000 -0.000051 -0.000001 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1650 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1481 491. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319760 A.U. after 7 cycles NFock= 7 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 0.000020777 -0.000005165 0.000024427 2 9 0.000001628 -0.000008570 -0.000007017 3 9 -0.000022332 -0.000000792 -0.000007780 4 8 -0.000022630 0.000036393 0.000004411 5 7 -0.000009736 0.000023355 0.000011848 6 7 -0.000023124 0.000016388 -0.000005403 7 7 0.000024685 0.000005180 0.000018278 8 7 -0.000027616 0.000017916 0.000015427 9 7 0.000013270 -0.000008214 -0.000020816 10 6 -0.000008732 -0.000011594 -0.000004636 11 6 0.000003777 0.000004501 0.000010844 12 6 -0.000021817 -0.000011712 -0.000018383 13 6 0.000005798 -0.000005515 0.000050008 14 6 -0.000004191 0.000013523 0.000022288 15 6 0.000001313 -0.000001131 -0.000057370 16 6 0.000033790 0.000008507 -0.000022007 17 6 -0.000000530 0.000001341 -0.000005510 18 6 0.000043806 0.000005166 0.000013104 19 6 -0.000035003 -0.000002355 -0.000028697 20 6 0.000009423 0.000007976 -0.000014818 21 6 0.000009328 -0.000030157 0.000012500 22 6 -0.000019746 -0.000012412 -0.000018053 23 6 0.000022465 -0.000007070 0.000041628 24 6 -0.000026684 -0.000007071 -0.000011501 25 6 0.000020120 -0.000029560 -0.000031527 26 6 -0.000016602 0.000004187 0.000002664 27 6 0.000002211 -0.000020145 0.000040485 28 6 0.000024627 0.000006250 -0.000021035 29 6 0.000006391 0.000009345 -0.000022169 30 6 -0.000001888 -0.000015982 0.000001763 31 6 -0.000009813 0.000030123 0.000032756 32 1 -0.000008996 -0.000004057 -0.000002946 33 1 -0.000001567 0.000002467 -0.000006629 34 1 0.000014261 0.000000039 0.000006071 35 1 0.000001200 -0.000002653 -0.000009396 36 1 -0.000003242 0.000000991 -0.000006460 37 1 0.000004828 -0.000002180 -0.000005217 38 1 0.000008908 -0.000016015 0.000010179 39 1 -0.000008995 0.000004407 -0.000005513 40 1 0.000006186 -0.000000162 0.000001635 41 1 0.000004551 0.000003296 0.000002965 42 1 0.000003944 -0.000001972 0.000007220 43 1 -0.000007254 -0.000009853 0.000000660 44 1 -0.000002270 0.000003470 0.000007614 45 1 0.000004875 0.000006412 -0.000003656 46 1 -0.000004080 0.000004841 -0.000006101 47 1 -0.000005658 -0.000001694 -0.000004489 48 1 0.000000344 -0.000000045 0.000008355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057370 RMS 0.000016256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045916 RMS 0.000010124 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.50D-07 DEPred=-1.79D-07 R= 8.40D-01 Trust test= 8.40D-01 RLast= 6.02D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00242 0.00352 0.00613 0.00685 Eigenvalues --- 0.00864 0.00958 0.01176 0.01463 0.01573 Eigenvalues --- 0.01621 0.01679 0.01738 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02166 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02439 0.02446 0.02473 0.02901 Eigenvalues --- 0.03554 0.03781 0.04770 0.04933 0.05172 Eigenvalues --- 0.05510 0.05529 0.05623 0.05806 0.05871 Eigenvalues --- 0.06755 0.07477 0.08159 0.09373 0.12867 Eigenvalues --- 0.14814 0.15910 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16030 0.16099 0.16170 0.17071 Eigenvalues --- 0.17616 0.19028 0.19128 0.21849 0.22108 Eigenvalues --- 0.22442 0.22915 0.23176 0.23561 0.23954 Eigenvalues --- 0.24244 0.24633 0.24761 0.24972 0.24981 Eigenvalues --- 0.25001 0.25050 0.25206 0.25594 0.25662 Eigenvalues --- 0.26448 0.26977 0.27439 0.28494 0.29988 Eigenvalues --- 0.30851 0.31839 0.32727 0.33450 0.34421 Eigenvalues --- 0.34520 0.34638 0.34659 0.34810 0.35075 Eigenvalues --- 0.35311 0.35427 0.35439 0.35457 0.35537 Eigenvalues --- 0.35601 0.35633 0.35740 0.35895 0.36043 Eigenvalues --- 0.36178 0.39834 0.40737 0.41132 0.41799 Eigenvalues --- 0.42220 0.42511 0.43337 0.44728 0.45526 Eigenvalues --- 0.45757 0.46141 0.46608 0.46934 0.47070 Eigenvalues --- 0.47309 0.47758 0.48395 0.49522 0.50951 Eigenvalues --- 0.51256 0.52518 0.53742 0.55226 0.60225 Eigenvalues --- 0.61281 0.64765 1.25386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.41272740D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51221 0.19106 -0.38465 -0.33078 -0.23987 RFO-DIIS coefs: 0.13874 0.08165 0.02315 -0.00707 0.01556 Iteration 1 RMS(Cart)= 0.00167046 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33820 0.00002 0.00030 -0.00012 0.00018 3.33838 R2 3.25804 -0.00002 -0.00002 -0.00005 -0.00007 3.25797 R3 2.57312 -0.00000 0.00008 -0.00006 0.00002 2.57314 R4 2.54948 0.00002 -0.00016 0.00012 -0.00004 2.54944 R5 2.67552 -0.00001 -0.00017 0.00009 -0.00008 2.67544 R6 1.84892 -0.00002 -0.00003 -0.00001 -0.00003 1.84889 R7 2.57531 -0.00001 -0.00019 0.00011 -0.00008 2.57523 R8 2.75619 -0.00002 -0.00007 0.00005 -0.00002 2.75617 R9 2.54569 -0.00001 0.00018 -0.00014 0.00004 2.54573 R10 2.45656 -0.00000 -0.00006 0.00004 -0.00002 2.45654 R11 2.61726 0.00003 0.00006 0.00002 0.00008 2.61734 R12 2.50769 -0.00002 0.00003 -0.00004 -0.00001 2.50768 R13 2.50945 0.00002 -0.00011 0.00013 0.00002 2.50947 R14 2.56814 0.00003 0.00004 0.00003 0.00007 2.56821 R15 2.20050 0.00002 0.00005 -0.00001 0.00003 2.20053 R16 2.97118 -0.00001 0.00004 -0.00001 0.00003 2.97120 R17 2.93940 -0.00002 0.00009 -0.00010 -0.00000 2.93939 R18 2.91502 -0.00002 0.00018 -0.00017 0.00001 2.91503 R19 2.91001 -0.00001 -0.00001 -0.00004 -0.00005 2.90997 R20 2.85850 -0.00001 -0.00009 0.00004 -0.00005 2.85845 R21 2.06557 0.00001 -0.00007 0.00004 -0.00003 2.06554 R22 2.06321 -0.00000 0.00000 -0.00001 -0.00001 2.06321 R23 2.05800 -0.00000 -0.00006 0.00005 -0.00002 2.05799 R24 2.64293 -0.00003 -0.00004 -0.00003 -0.00007 2.64286 R25 2.64662 0.00001 0.00011 -0.00004 0.00007 2.64668 R26 2.06108 0.00000 0.00004 -0.00001 0.00002 2.06110 R27 2.06475 0.00000 -0.00004 0.00003 -0.00001 2.06474 R28 2.06592 0.00000 -0.00003 0.00003 -0.00000 2.06592 R29 2.62237 0.00002 -0.00006 0.00007 0.00001 2.62237 R30 2.63609 -0.00001 -0.00008 0.00003 -0.00004 2.63604 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-0.00000 -0.00003 -0.00002 -0.00004 -3.14024 D115 3.14000 -0.00000 0.00002 -0.00002 0.00000 3.14000 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00055 D117 -0.00036 -0.00000 -0.00000 0.00001 0.00001 -0.00035 D118 -3.14103 -0.00000 -0.00002 -0.00003 -0.00005 -3.14108 D119 3.13844 0.00000 0.00009 0.00003 0.00012 3.13856 D120 -0.00223 -0.00000 0.00007 -0.00001 0.00006 -0.00217 D121 0.00117 0.00000 -0.00004 -0.00001 -0.00005 0.00112 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14133 D123 -3.14149 0.00000 -0.00001 -0.00002 -0.00002 -3.14151 D124 -0.00082 0.00000 0.00001 0.00002 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011052 0.000006 NO RMS Displacement 0.001670 0.000004 NO Predicted change in Energy=-1.477294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763548 -1.775478 2.575837 2 9 0 -3.578335 -1.131588 1.745829 3 9 0 -7.049115 -1.130777 -1.418857 4 8 0 -0.881754 0.269757 -1.281733 5 7 0 -2.121509 2.065309 0.706433 6 7 0 1.551164 -1.021610 0.242596 7 7 0 -1.800696 2.768505 -0.415925 8 7 0 -3.445384 3.820444 0.727469 9 7 0 8.665361 1.002972 -1.655337 10 6 0 -1.573046 -0.218651 -0.146829 11 6 0 -0.893318 -1.576122 0.262250 12 6 0 -1.441828 0.811388 1.011295 13 6 0 -3.058069 -0.468313 -0.481327 14 6 0 -0.817202 -2.549563 -0.928495 15 6 0 0.479437 -1.401007 0.872926 16 6 0 -3.987653 -0.907965 0.466560 17 6 0 -3.546770 -0.265776 -1.778141 18 6 0 2.665587 -0.991938 1.064489 19 6 0 -5.327159 -1.138007 0.186353 20 6 0 -4.883723 -0.482748 -2.111793 21 6 0 -3.102347 2.709147 1.368414 22 6 0 2.425775 -1.369660 2.364553 23 6 0 -5.751743 -0.915417 -1.117970 24 6 0 3.960447 -0.571567 0.498653 25 6 0 -2.625815 3.806098 -0.356543 26 6 0 5.145183 -0.603397 1.257452 27 6 0 4.026372 -0.124336 -0.833430 28 6 0 6.354642 -0.199821 0.709983 29 6 0 5.231109 0.281120 -1.392337 30 6 0 6.406702 0.246964 -0.622877 31 6 0 7.652142 0.663757 -1.192395 32 1 0 -1.533500 -2.015902 1.031336 33 1 0 -0.383233 1.026087 1.170396 34 1 0 -1.872226 0.425372 1.934201 35 1 0 -0.167578 -2.149358 -1.707871 36 1 0 -1.809973 -2.721506 -1.351156 37 1 0 -0.414418 -3.510648 -0.597964 38 1 0 -1.072021 1.226890 -1.352019 39 1 0 -2.849438 0.063993 -2.538416 40 1 0 -6.007913 -1.476891 0.957471 41 1 0 -5.249333 -0.322481 -3.119426 42 1 0 -3.522453 2.342707 2.294246 43 1 0 3.115066 -1.428225 3.193737 44 1 0 -2.628485 4.573045 -1.118606 45 1 0 5.129027 -0.950586 2.284598 46 1 0 3.117662 -0.098276 -1.422298 47 1 0 7.260241 -0.230145 1.305654 48 1 0 5.268169 0.625015 -2.420211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467154 0.000000 3 F 8.798348 4.696972 0.000000 4 O 4.665925 4.289691 6.325870 0.000000 5 N 5.154597 3.663718 6.246048 2.951916 0.000000 6 N 2.575397 5.346360 8.759973 3.148063 4.820035 7 N 6.014463 4.800407 6.614845 2.799611 1.362753 8 N 7.241956 5.057406 6.489082 4.818348 2.198542 9 N 9.384096 12.885355 15.860440 9.582515 11.093381 10 C 3.911048 2.904616 5.695381 1.415780 2.499068 11 C 2.852653 3.099667 6.396741 2.406509 3.868562 12 C 3.742105 2.979826 6.412435 2.421781 1.458501 13 C 5.065539 2.381351 4.152863 2.433463 2.950789 14 C 3.921521 4.097135 6.410159 2.842096 5.066680 15 C 1.766594 4.159335 7.874287 3.047434 4.336818 16 C 5.270251 1.361645 3.602359 3.753687 3.518577 17 C 6.309927 3.628911 3.625428 2.763246 3.693025 18 C 2.552618 6.282539 10.028047 4.436245 5.691332 19 C 6.573638 2.343158 2.354121 4.888630 4.561568 20 C 7.452295 4.123867 2.364111 4.155842 4.697321 21 C 6.042755 3.888477 6.171781 4.231423 1.347141 22 C 1.724043 6.040599 10.205135 5.188722 5.935163 23 C 7.538762 3.601635 1.349106 5.014802 5.039024 24 C 3.998032 7.661744 11.189282 5.227286 6.632231 25 C 7.158256 5.450505 6.713184 4.050116 2.101093 26 C 4.723414 8.753129 12.495666 6.598017 7.760827 27 C 4.999539 8.093127 11.136519 4.944288 6.705384 28 C 6.101183 10.030215 13.603652 7.520164 8.773595 29 C 6.319422 9.457808 12.361151 6.113875 7.851698 30 C 6.794647 10.354330 13.549567 7.318211 8.820648 31 C 8.222053 11.746490 14.812109 8.543453 10.054559 32 H 2.778438 2.339629 6.099910 3.316519 4.136133 33 H 3.337535 3.898123 7.469289 2.614095 2.077702 34 H 3.493243 2.317416 6.361193 3.368602 2.063721 35 H 4.399652 4.959553 6.962513 2.558077 5.235468 36 H 4.789495 3.904646 5.475729 3.132740 5.219609 37 H 3.804134 4.600399 7.096256 3.870065 5.975526 38 H 5.273668 4.630410 6.425630 0.978390 2.457966 39 H 6.526324 4.507267 4.507568 2.343794 3.881262 40 H 6.968569 2.577516 2.617410 5.860232 5.264440 41 H 8.408446 5.207456 2.604706 4.775312 5.488353 42 H 5.950508 3.517757 6.187857 4.904900 2.135589 43 H 2.456017 6.854637 11.165799 6.235988 6.768543 44 H 8.090645 6.453684 7.222583 4.647146 3.142695 45 H 4.452265 8.725891 12.730089 7.094889 8.009775 46 H 4.933553 7.479381 10.219072 4.018774 6.054875 47 H 6.797678 10.884901 14.594237 8.557836 9.677056 48 H 7.142441 9.934897 12.482027 6.264495 8.152159 6 7 8 9 10 6 N 0.000000 7 N 5.102312 0.000000 8 N 6.974674 2.262504 0.000000 9 N 7.636288 10.686047 12.660413 0.000000 10 C 3.249166 3.007880 4.536997 10.420793 0.000000 11 C 2.506663 4.489882 5.987688 10.084503 1.572293 12 C 3.592879 2.448683 3.626184 10.454802 1.555459 13 C 4.698428 3.473076 4.472655 11.873575 1.542567 14 C 3.052089 5.432480 7.087069 10.152232 2.572052 15 C 1.299944 4.923919 6.533677 8.898347 2.578867 16 C 5.544508 4.367836 4.766548 12.971234 2.584904 17 C 5.535666 3.756497 4.794326 12.278475 2.561052 18 C 1.385037 6.023309 7.785665 6.882907 4.475631 19 C 6.879538 5.297124 5.331053 14.274671 3.879380 20 C 6.873230 4.790791 5.352354 13.637940 3.858940 21 C 6.069694 2.209454 1.327955 12.269192 3.634107 22 C 2.321375 6.535941 8.005481 7.792390 4.860291 23 C 7.429324 5.447469 5.581515 14.554101 4.346275 24 C 2.464296 6.721853 8.613272 5.408795 5.582181 25 C 6.411933 1.327007 1.359037 11.706196 4.165443 26 C 3.757900 7.900326 9.677247 4.843182 6.874201 27 C 2.844220 6.519015 8.592138 4.844231 5.642145 28 C 4.895630 8.751467 10.592608 3.518647 7.973877 29 C 4.232270 7.522416 9.607389 3.519137 6.935243 30 C 5.092601 8.588503 10.566778 2.595970 8.007484 31 C 6.490115 9.715401 11.696394 1.164472 9.326089 32 H 3.335547 5.005648 6.149030 10.970350 2.149360 33 H 2.965766 2.749843 4.169099 9.479575 2.167974 34 H 4.083489 3.319410 3.931608 11.147158 2.198855 35 H 2.833762 5.340560 7.232802 9.378740 2.853037 36 H 4.089857 5.569108 7.056371 11.121910 2.787619 37 H 3.281061 6.432936 8.042913 10.194763 3.518975 38 H 3.805213 1.945203 4.084562 9.744678 1.947588 39 H 5.317693 3.594331 5.013191 11.586721 2.725574 40 H 7.606442 6.132722 5.889076 15.108986 4.740326 41 H 7.618316 5.362482 5.934363 14.054149 4.728869 42 H 6.424133 3.238947 2.155096 12.881650 4.039752 43 H 3.364574 7.403170 8.756170 7.760800 5.882248 44 H 7.114949 2.106029 2.154466 11.856832 5.001865 45 H 4.120185 8.315379 9.935185 5.643150 7.166962 46 H 2.465428 5.781130 7.940494 5.660743 4.862515 47 H 5.860893 9.698263 11.460889 3.501772 8.951915 48 H 4.859840 7.653794 9.800238 3.502685 7.258254 11 12 13 14 15 11 C 0.000000 12 C 2.561667 0.000000 13 C 2.542891 2.545151 0.000000 14 C 1.539888 3.930514 3.090800 0.000000 15 C 1.512629 2.933445 3.901008 2.499114 0.000000 16 C 3.172238 3.119958 1.398539 3.833117 4.512552 17 C 3.594582 3.656778 1.400564 3.658979 4.952500 18 C 3.694680 4.486165 5.951804 4.304417 2.232327 19 C 4.456081 4.424531 2.458264 4.855419 5.852958 20 C 4.770208 4.824429 2.447783 4.712591 6.206065 21 C 4.946408 2.546831 3.676923 6.176708 5.474309 22 C 3.934295 4.641834 6.243716 4.770035 2.452379 23 C 5.093705 5.107934 2.803765 5.201541 6.559502 24 C 4.962263 5.599995 7.087354 5.364248 3.597983 25 C 5.687948 3.498727 4.298024 6.632695 6.186124 26 C 6.196782 6.741730 8.386593 6.641985 4.749024 27 C 5.245144 5.846349 7.101520 5.417653 4.137908 28 C 7.391048 7.867546 9.491598 7.722774 5.998952 29 C 6.610266 7.112434 8.372697 6.694026 5.526242 30 C 7.576106 8.036698 9.492815 7.752339 6.331327 31 C 8.953096 9.358329 10.793322 9.062276 7.744449 32 H 1.093039 2.828847 2.647167 2.153791 2.110712 33 H 2.802929 1.091802 3.480828 4.168806 2.592967 34 H 2.785617 1.089039 2.835432 4.261261 3.161058 35 H 2.176390 4.217060 3.561637 1.090689 2.763905 36 H 2.180652 4.265917 2.718680 1.092612 3.454223 37 H 2.170646 4.724964 4.032157 1.093238 2.722697 38 H 3.239549 2.427890 2.752491 3.808662 3.776671 39 H 3.789474 3.891069 2.135062 3.681372 4.986471 40 H 5.162583 5.107666 3.433504 5.625920 6.488345 41 H 5.655283 5.731110 3.432561 5.422533 7.065473 42 H 5.137955 2.884424 3.977599 6.452810 5.661332 43 H 4.968161 5.526681 7.248111 5.806284 3.511900 44 H 6.536805 4.482710 5.099603 7.351764 7.022441 45 H 6.383558 6.921126 8.655140 6.945382 4.879998 46 H 4.594528 5.247744 6.257955 4.662168 3.731674 47 H 8.329517 8.769118 10.474614 8.695758 6.894742 48 H 7.071387 7.538834 8.618635 7.023881 6.154792 16 17 18 19 20 16 C 0.000000 17 C 2.376020 0.000000 18 C 6.680582 6.870316 0.000000 19 C 1.387700 2.791023 8.042167 0.000000 20 C 2.762545 1.394935 8.206103 2.430530 0.000000 21 C 3.831528 4.352987 6.859991 4.598658 5.047112 22 C 6.704297 7.351991 1.374899 8.056438 8.617021 23 C 2.371245 2.391602 8.696001 1.389632 1.388648 24 C 7.955281 7.850836 1.474295 9.310103 9.221804 25 C 4.975389 4.410132 7.282817 5.660051 5.154926 26 C 9.172076 9.212973 2.517260 10.540542 10.580422 27 C 8.156510 7.633149 2.491298 9.463405 9.008466 28 C 10.369368 10.209460 3.789756 11.731107 11.590657 29 C 9.479188 8.803358 3.773404 10.769551 10.169117 30 C 10.514912 10.033402 4.286960 11.842994 11.411532 31 C 11.862010 11.252678 5.718442 13.176098 12.621714 32 H 2.751248 3.874192 4.322260 3.984539 4.842915 33 H 4.150637 4.513397 3.657724 5.485805 5.770941 34 H 2.899447 4.130771 4.832899 4.175607 5.124829 35 H 4.567514 3.869336 4.129458 5.588577 5.018243 36 H 3.366796 3.037991 5.371907 4.152349 3.877956 37 H 4.546997 4.661936 4.312086 5.511770 5.606652 38 H 4.045461 2.921305 4.973170 5.105442 4.246080 39 H 3.357099 1.083068 6.671688 3.874051 2.149244 40 H 2.155486 3.873964 8.687706 1.083001 3.416505 41 H 3.846287 2.168174 8.977711 3.405777 1.083827 42 H 3.758153 4.836230 7.136105 4.451466 5.408276 43 H 7.626060 8.393505 2.219476 8.966591 9.644854 44 H 5.865284 4.969147 7.985120 6.449951 5.624372 45 H 9.296286 9.604388 2.749347 10.666282 10.945423 46 H 7.396546 6.676028 2.680879 8.659319 8.040236 47 H 11.299497 11.238441 4.663618 12.669636 12.618186 48 H 9.815993 8.883069 4.640162 11.052755 10.216808 21 22 23 24 25 21 C 0.000000 22 C 6.941837 0.000000 23 C 5.132141 8.899780 0.000000 24 C 7.835984 2.544357 9.851819 0.000000 25 C 2.099014 7.727314 5.713484 7.954506 0.000000 26 C 8.888590 3.034471 11.157194 1.407262 9.079484 27 C 7.980939 3.786798 9.814188 1.406701 7.741274 28 C 9.916163 4.420647 12.264503 2.432082 9.891081 29 C 9.108434 4.970835 11.051245 2.432591 8.673500 30 C 10.022456 5.233163 12.223912 2.812825 9.712092 31 C 11.242793 6.640902 13.496794 4.244323 10.780044 32 H 4.990090 4.227404 4.860469 5.705551 6.083999 33 H 3.203980 3.880224 6.150362 4.676675 3.884479 34 H 2.654985 4.677622 5.115087 6.088905 4.152675 35 H 6.456119 4.890607 5.749216 4.939511 6.583045 36 H 6.209532 5.794440 4.342106 6.429758 6.653155 37 H 7.055315 4.628934 5.957572 5.383328 7.647440 38 H 3.704061 5.726216 5.152093 5.655543 3.171366 39 H 4.724841 7.343183 3.376430 7.483466 4.337503 40 H 5.112152 8.550933 2.165256 10.019897 6.408993 41 H 5.825893 9.490937 2.147048 9.898111 5.617966 42 H 1.080709 7.011991 5.218077 8.228666 3.157872 43 H 7.688035 1.079861 9.872897 2.951612 8.541682 44 H 3.143871 8.543633 6.314899 8.514493 1.081182 45 H 9.054754 2.736711 11.400432 2.167679 9.473080 46 H 7.372803 4.054055 8.912165 2.150429 7.026201 47 H 10.771565 5.078565 13.253500 3.414155 10.806861 48 H 9.421403 5.912013 11.203000 3.414925 8.757454 26 27 28 29 30 26 C 0.000000 27 C 2.419303 0.000000 28 C 1.387583 2.794399 0.000000 29 C 2.794841 1.388583 2.431744 0.000000 30 C 2.418715 2.418299 1.406714 1.405437 0.000000 31 C 3.727234 3.727755 2.459332 2.459224 1.431498 32 H 6.830162 6.161781 8.100877 7.543901 8.420439 33 H 5.764216 4.978293 6.863949 6.216382 7.065839 34 H 7.124632 6.538763 8.340919 7.845000 8.666668 35 H 6.277624 4.738626 7.223992 5.928964 7.081012 36 H 7.724340 6.409076 8.790229 7.654691 8.766753 37 H 6.542465 5.589559 7.648037 6.846935 7.787680 38 H 6.986624 5.299844 7.838538 6.373818 7.577809 39 H 8.875133 7.086551 9.764056 8.164306 9.454041 40 H 11.191270 10.282198 12.430805 11.615843 12.632967 41 H 11.281930 9.555299 12.220133 10.638931 11.933993 42 H 9.213164 8.535421 10.321402 9.719356 10.558876 43 H 2.924195 4.329975 4.262964 5.332127 5.311090 44 H 9.636966 8.150695 10.335403 8.959284 10.029722 45 H 1.084358 3.408906 2.131946 3.879095 3.394112 46 H 3.398095 1.083142 3.877495 2.147440 3.402359 47 H 2.148280 3.878761 1.084367 3.414370 2.162266 48 H 3.879346 2.149758 3.414513 1.084511 2.160923 31 32 33 34 35 31 C 0.000000 32 H 9.823521 0.000000 33 H 8.383395 3.255173 0.000000 34 H 10.027263 2.624828 1.778021 0.000000 35 H 8.326304 3.063790 4.291198 4.774908 0.000000 36 H 10.050713 2.500117 4.736905 4.549757 1.775404 37 H 9.102109 2.478151 4.869295 4.901971 1.773678 38 H 8.743775 4.050808 2.622465 3.475917 3.513360 39 H 10.604464 4.335987 4.556652 4.592368 3.575066 40 H 13.992905 4.507367 6.160135 4.655804 6.454903 41 H 13.081826 5.822707 6.625718 6.123993 5.581595 42 H 11.825696 4.954629 3.584861 2.555202 6.888452 43 H 6.648278 5.160475 4.728177 5.467662 5.943193 44 H 10.999057 7.016798 4.781380 5.205261 7.182896 45 H 4.589303 6.862567 5.961014 7.143779 6.740244 46 H 4.603808 5.597403 4.499169 6.036495 3.883464 47 H 2.681958 8.977419 7.747199 9.177511 8.242403 48 H 2.681858 8.071575 6.707582 8.365763 6.144259 36 37 38 39 40 36 H 0.000000 37 H 1.771332 0.000000 38 H 4.016766 4.842036 0.000000 39 H 3.201418 4.740541 2.432916 0.000000 40 H 4.949902 6.151645 6.083355 4.956966 0.000000 41 H 4.550966 6.316532 4.793143 2.499286 4.304556 42 H 6.470533 7.230943 4.532650 5.385175 4.749085 43 H 6.825294 5.583077 6.726457 8.405927 9.393189 44 H 7.344012 8.397574 3.697812 4.732465 7.234110 45 H 8.031475 6.752249 7.511283 9.377992 11.228075 46 H 5.582830 4.979900 4.394821 6.072754 9.531002 47 H 9.774165 8.560716 8.866383 10.819843 13.331148 48 H 7.902036 7.260585 6.457653 8.137829 11.957289 41 42 43 44 45 41 H 0.000000 42 H 6.276400 0.000000 43 H 10.537641 7.686720 0.000000 44 H 5.902397 4.173864 9.359483 0.000000 45 H 11.717864 9.257104 2.260688 10.112927 0.000000 46 H 8.540324 7.991385 4.803806 7.411591 4.302685 47 H 13.269487 11.129391 4.709854 11.257645 2.453455 48 H 10.583218 10.121838 6.353587 8.924027 4.963579 46 47 48 46 H 0.000000 47 H 4.961861 0.000000 48 H 2.478640 4.310652 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690213 0.0621085 0.0589382 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3892234154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000017 -0.000066 -0.000028 Rot= 1.000000 -0.000063 -0.000004 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2859 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3159 596. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319777 A.U. after 7 cycles NFock= 7 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 0.000008039 -0.000003232 -0.000015402 2 9 0.000007836 -0.000003880 -0.000009908 3 9 -0.000032739 -0.000002906 -0.000008039 4 8 -0.000002574 0.000021123 -0.000004632 5 7 -0.000013894 0.000053161 0.000064667 6 7 -0.000016481 0.000010488 0.000017956 7 7 0.000007643 0.000006900 -0.000014932 8 7 -0.000012062 -0.000015757 -0.000012769 9 7 -0.000021602 0.000001022 0.000008176 10 6 -0.000023065 -0.000036170 0.000022662 11 6 0.000001500 0.000029066 -0.000011891 12 6 -0.000014053 -0.000016923 -0.000038966 13 6 0.000004530 0.000000415 -0.000004413 14 6 -0.000004389 0.000005504 0.000009359 15 6 0.000002452 -0.000006525 -0.000012947 16 6 0.000031415 -0.000001796 0.000010174 17 6 0.000008071 0.000003738 0.000003484 18 6 0.000030809 0.000001597 0.000005578 19 6 -0.000046186 -0.000001022 -0.000037553 20 6 -0.000014739 -0.000000337 -0.000005575 21 6 0.000012675 -0.000043791 0.000001701 22 6 -0.000009396 -0.000006502 -0.000007098 23 6 0.000051410 0.000000528 0.000036928 24 6 -0.000009343 -0.000009537 -0.000009709 25 6 0.000027182 -0.000001655 -0.000003292 26 6 -0.000005916 0.000011821 -0.000017255 27 6 -0.000000102 -0.000014132 0.000025788 28 6 -0.000014924 0.000001598 -0.000020568 29 6 0.000010297 0.000004369 0.000003813 30 6 -0.000004744 0.000000992 0.000009166 31 6 0.000036798 0.000006453 -0.000016731 32 1 -0.000005081 -0.000011732 0.000009939 33 1 0.000002678 0.000004100 -0.000005627 34 1 0.000000782 0.000001202 0.000007847 35 1 -0.000001825 -0.000000309 -0.000000500 36 1 -0.000005490 -0.000000355 -0.000009694 37 1 0.000003775 -0.000004584 -0.000007517 38 1 0.000003695 0.000001532 0.000004653 39 1 -0.000002615 0.000005542 0.000000544 40 1 0.000007124 -0.000001206 0.000002987 41 1 0.000004665 0.000003578 0.000003689 42 1 0.000000221 0.000002600 0.000014965 43 1 0.000002216 -0.000005706 -0.000000967 44 1 -0.000003601 0.000004911 0.000006229 45 1 0.000000915 -0.000000538 0.000010353 46 1 -0.000003060 0.000003991 -0.000005550 47 1 0.000000747 -0.000000788 -0.000000322 48 1 0.000000401 0.000003149 0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064667 RMS 0.000015732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037374 RMS 0.000008394 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.65D-07 DEPred=-1.48D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.60D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00241 0.00354 0.00550 0.00664 Eigenvalues --- 0.00748 0.00962 0.01177 0.01460 0.01596 Eigenvalues --- 0.01613 0.01699 0.01744 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02234 0.02240 Eigenvalues --- 0.02364 0.02434 0.02442 0.02845 0.02916 Eigenvalues --- 0.03728 0.03859 0.04827 0.04954 0.05218 Eigenvalues --- 0.05512 0.05546 0.05626 0.05837 0.06174 Eigenvalues --- 0.06770 0.07568 0.08211 0.09379 0.12863 Eigenvalues --- 0.14697 0.15934 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16022 0.16090 0.16106 0.16218 0.17111 Eigenvalues --- 0.17671 0.18975 0.19213 0.21947 0.22217 Eigenvalues --- 0.22569 0.22841 0.23499 0.23683 0.24115 Eigenvalues --- 0.24431 0.24623 0.24656 0.24973 0.24989 Eigenvalues --- 0.25002 0.25276 0.25640 0.25670 0.26045 Eigenvalues --- 0.26761 0.27291 0.28163 0.28516 0.29669 Eigenvalues --- 0.30914 0.31887 0.33168 0.33202 0.34424 Eigenvalues --- 0.34521 0.34654 0.34717 0.34870 0.35090 Eigenvalues --- 0.35283 0.35434 0.35441 0.35524 0.35583 Eigenvalues --- 0.35632 0.35673 0.35731 0.35925 0.36038 Eigenvalues --- 0.36735 0.39782 0.40896 0.41154 0.41783 Eigenvalues --- 0.42362 0.42940 0.43427 0.44877 0.45501 Eigenvalues --- 0.45767 0.46161 0.46503 0.46974 0.47112 Eigenvalues --- 0.47133 0.47926 0.48191 0.49144 0.51126 Eigenvalues --- 0.52203 0.52634 0.54062 0.55386 0.61333 Eigenvalues --- 0.61868 0.66247 1.27229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.38915367D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.28877 -0.59292 -0.76587 -0.07356 0.08409 RFO-DIIS coefs: 0.02008 0.03941 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289328 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33838 -0.00001 0.00035 -0.00013 0.00022 3.33860 R2 3.25797 -0.00000 -0.00014 0.00005 -0.00009 3.25788 R3 2.57314 -0.00001 0.00004 -0.00001 0.00003 2.57316 R4 2.54944 0.00003 -0.00007 0.00005 -0.00002 2.54943 R5 2.67544 0.00001 -0.00016 0.00006 -0.00010 2.67534 R6 1.84889 -0.00000 -0.00006 0.00004 -0.00003 1.84886 R7 2.57523 0.00002 -0.00017 0.00008 -0.00008 2.57514 R8 2.75617 -0.00000 -0.00003 0.00002 -0.00001 2.75616 R9 2.54573 -0.00003 0.00009 -0.00006 0.00002 2.54575 R10 2.45654 -0.00001 -0.00004 -0.00001 -0.00004 2.45650 R11 2.61734 0.00001 0.00013 -0.00001 0.00012 2.61746 R12 2.50768 -0.00002 -0.00001 -0.00002 -0.00003 2.50765 R13 2.50947 0.00001 0.00003 -0.00001 0.00002 2.50949 R14 2.56821 0.00001 0.00011 -0.00003 0.00008 2.56829 R15 2.20053 -0.00002 0.00006 -0.00004 0.00003 2.20056 R16 2.97120 -0.00001 -0.00000 -0.00000 -0.00001 2.97119 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91503 -0.00002 -0.00003 0.00003 -0.00001 2.91502 R19 2.90997 -0.00000 -0.00011 0.00006 -0.00005 2.90992 R20 2.85845 0.00000 -0.00011 0.00005 -0.00006 2.85839 R21 2.06554 0.00002 -0.00004 0.00003 -0.00001 2.06553 R22 2.06321 0.00000 -0.00001 0.00002 0.00000 2.06321 R23 2.05799 0.00000 -0.00003 0.00002 -0.00001 2.05797 R24 2.64286 -0.00001 -0.00015 0.00004 -0.00011 2.64275 R25 2.64668 -0.00000 0.00012 -0.00003 0.00008 2.64676 R26 2.06110 -0.00000 0.00005 -0.00003 0.00002 2.06113 R27 2.06474 0.00001 -0.00001 0.00002 0.00000 2.06474 R28 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 R29 2.62237 0.00002 0.00002 0.00002 0.00004 2.62241 R30 2.63604 0.00001 -0.00008 0.00004 -0.00005 2.63600 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00001 2.04669 R32 2.59818 -0.00001 -0.00001 -0.00001 -0.00002 2.59816 R33 2.78601 -0.00001 -0.00004 0.00001 -0.00003 2.78598 R34 2.62602 -0.00003 -0.00001 -0.00003 -0.00004 2.62598 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00009 -0.00003 0.00007 2.62423 R37 2.04814 -0.00000 0.00000 -0.00001 -0.00000 2.04813 R38 2.04224 0.00001 -0.00004 0.00003 -0.00001 2.04223 R39 2.04064 0.00000 -0.00003 0.00002 -0.00001 2.04063 R40 2.65934 -0.00001 0.00006 -0.00004 0.00003 2.65937 R41 2.65828 -0.00002 -0.00004 0.00002 -0.00002 2.65826 R42 2.04314 0.00000 -0.00002 0.00001 -0.00001 2.04313 R43 2.62215 0.00000 0.00010 -0.00005 0.00005 2.62220 R44 2.04914 0.00001 -0.00009 0.00006 -0.00003 2.04911 R45 2.62404 0.00001 0.00001 -0.00000 0.00001 2.62405 R46 2.04684 0.00001 0.00001 -0.00000 0.00000 2.04684 R47 2.65830 -0.00001 -0.00003 0.00000 -0.00002 2.65828 R48 2.04916 0.00000 -0.00005 0.00002 -0.00003 2.04913 R49 2.65589 -0.00001 0.00003 -0.00002 0.00001 2.65590 R50 2.04943 -0.00000 -0.00005 0.00002 -0.00003 2.04940 R51 2.70514 0.00002 -0.00006 0.00004 -0.00002 2.70512 A1 1.55782 0.00001 -0.00011 0.00007 -0.00005 1.55778 A2 1.87561 0.00000 -0.00001 0.00001 0.00000 1.87561 A3 2.10143 -0.00004 -0.00002 -0.00004 -0.00006 2.10136 A4 1.90657 0.00002 -0.00006 0.00008 0.00002 1.90659 A5 2.27507 0.00002 0.00009 -0.00005 0.00005 2.27511 A6 1.96262 0.00001 -0.00006 0.00008 0.00001 1.96263 A7 1.79285 -0.00001 0.00004 -0.00003 0.00001 1.79286 A8 1.79299 0.00001 -0.00018 0.00012 -0.00006 1.79293 A9 1.87058 0.00001 0.00008 -0.00003 0.00005 1.87063 A10 1.90414 -0.00002 0.00014 -0.00010 0.00004 1.90419 A11 1.93058 0.00000 -0.00005 0.00010 0.00005 1.93063 A12 1.91936 0.00001 -0.00009 0.00001 -0.00008 1.91928 A13 1.91015 -0.00001 -0.00009 0.00003 -0.00006 1.91009 A14 1.92820 0.00001 0.00001 -0.00001 -0.00001 1.92819 A15 1.94546 -0.00000 0.00007 -0.00002 0.00005 1.94551 A16 1.97951 0.00000 -0.00006 0.00005 -0.00001 1.97950 A17 1.85171 0.00000 -0.00015 0.00008 -0.00007 1.85164 A18 1.91825 0.00000 -0.00007 0.00006 -0.00001 1.91824 A19 1.89515 -0.00000 -0.00001 -0.00003 -0.00004 1.89511 A20 1.86925 -0.00000 0.00024 -0.00015 0.00009 1.86934 A21 1.95452 -0.00000 -0.00015 0.00012 -0.00003 1.95450 A22 1.88940 -0.00001 0.00002 -0.00004 -0.00002 1.88937 A23 1.87308 0.00000 0.00021 -0.00014 0.00007 1.87315 A24 1.89707 0.00000 -0.00009 0.00008 -0.00001 1.89706 A25 1.94218 0.00000 0.00012 -0.00008 0.00004 1.94222 A26 1.90646 0.00000 -0.00010 0.00005 -0.00005 1.90641 A27 2.14575 -0.00002 0.00028 -0.00016 0.00012 2.14587 A28 2.10981 0.00002 -0.00018 0.00013 -0.00005 2.10976 A29 2.02761 0.00000 -0.00010 0.00003 -0.00007 2.02755 A30 1.92841 -0.00000 0.00017 -0.00007 0.00010 1.92851 A31 1.93232 0.00000 -0.00005 0.00004 -0.00000 1.93231 A32 1.91788 0.00001 -0.00007 0.00005 -0.00002 1.91786 A33 1.89917 -0.00000 -0.00002 -0.00001 -0.00003 1.89914 A34 1.89566 -0.00000 -0.00004 -0.00001 -0.00005 1.89561 A35 1.88954 -0.00000 0.00000 -0.00001 -0.00001 1.88954 A36 1.97870 -0.00001 0.00005 -0.00006 -0.00002 1.97868 A37 2.10665 -0.00001 -0.00023 0.00007 -0.00016 2.10649 A38 2.19720 0.00002 0.00019 -0.00001 0.00018 2.19738 A39 2.08127 -0.00001 0.00000 -0.00003 -0.00002 2.08124 A40 2.04053 0.00001 -0.00009 0.00005 -0.00004 2.04048 A41 2.16139 -0.00000 0.00009 -0.00002 0.00007 2.16146 A42 2.13342 -0.00001 0.00006 -0.00003 0.00003 2.13344 A43 2.05933 0.00000 0.00010 -0.00002 0.00007 2.05941 A44 2.09041 0.00000 -0.00015 0.00005 -0.00010 2.09031 A45 1.99861 -0.00001 -0.00003 -0.00002 -0.00006 1.99855 A46 2.07721 -0.00000 -0.00005 0.00004 -0.00002 2.07719 A47 2.20736 0.00001 0.00009 -0.00001 0.00008 2.20744 A48 2.04643 -0.00000 0.00003 -0.00002 0.00001 2.04643 A49 2.11163 -0.00001 -0.00002 -0.00002 -0.00003 2.11160 A50 2.12513 0.00001 -0.00001 0.00004 0.00003 2.12516 A51 2.06733 0.00000 0.00002 -0.00000 0.00002 2.06735 A52 2.12079 -0.00000 -0.00001 -0.00001 -0.00002 2.12077 A53 2.09506 0.00000 -0.00001 0.00001 0.00000 2.09506 A54 1.92928 -0.00002 0.00012 -0.00011 0.00001 1.92929 A55 2.14355 0.00002 -0.00017 0.00011 -0.00006 2.14350 A56 2.21033 0.00000 0.00005 0.00000 0.00005 2.21038 A57 1.92700 -0.00000 0.00017 -0.00006 0.00011 1.92711 A58 2.10431 0.00000 -0.00028 0.00009 -0.00018 2.10412 A59 2.25187 0.00000 0.00011 -0.00003 0.00008 2.25195 A60 2.06870 -0.00000 0.00009 -0.00003 0.00005 2.06876 A61 2.08430 -0.00000 0.00001 -0.00001 -0.00000 2.08430 A62 2.13018 0.00001 -0.00010 0.00005 -0.00005 2.13013 A63 2.12470 0.00000 0.00016 -0.00007 0.00010 2.12480 A64 2.08893 0.00000 -0.00010 0.00007 -0.00003 2.08889 A65 2.06956 -0.00001 -0.00007 -0.00000 -0.00007 2.06949 A66 2.00305 -0.00001 0.00007 -0.00005 0.00002 2.00307 A67 2.12310 0.00001 -0.00003 0.00003 0.00001 2.12310 A68 2.15703 0.00000 -0.00005 0.00002 -0.00003 2.15700 A69 2.11120 0.00000 0.00003 -0.00001 0.00002 2.11122 A70 2.10070 -0.00000 0.00012 -0.00001 0.00010 2.10080 A71 2.07127 -0.00000 -0.00014 0.00002 -0.00012 2.07115 A72 2.11139 0.00001 0.00009 -0.00002 0.00008 2.11147 A73 2.07506 0.00000 -0.00006 0.00003 -0.00003 2.07503 A74 2.09674 -0.00001 -0.00004 -0.00001 -0.00005 2.09669 A75 2.09263 0.00001 -0.00004 0.00005 0.00000 2.09263 A76 2.09794 -0.00001 0.00001 -0.00003 -0.00002 2.09791 A77 2.09262 -0.00000 0.00003 -0.00001 0.00002 2.09264 A78 2.09238 0.00000 -0.00006 0.00003 -0.00004 2.09234 A79 2.09869 -0.00000 0.00004 -0.00002 0.00002 2.09872 A80 2.09211 -0.00000 0.00002 -0.00001 0.00002 2.09213 A81 2.08921 -0.00001 0.00005 -0.00005 0.00001 2.08922 A82 2.09628 0.00001 -0.00005 0.00004 -0.00001 2.09627 A83 2.09769 0.00000 -0.00000 0.00001 0.00001 2.09769 A84 3.14133 0.00000 0.00000 0.00005 0.00005 3.14138 A85 3.14133 -0.00001 -0.00015 -0.00002 -0.00017 3.14116 D1 0.00665 0.00000 -0.00009 0.00019 0.00010 0.00675 D2 3.11213 0.00000 -0.00006 0.00022 0.00016 3.11229 D3 -0.00357 -0.00000 0.00023 -0.00031 -0.00007 -0.00365 D4 3.13431 0.00000 0.00057 -0.00007 0.00050 3.13481 D5 -2.80015 -0.00000 0.00016 0.00006 0.00022 -2.79993 D6 -0.72260 0.00000 0.00018 0.00000 0.00018 -0.72242 D7 1.40185 0.00001 0.00025 -0.00001 0.00023 1.40209 D8 3.12399 -0.00001 0.00045 -0.00004 0.00041 3.12440 D9 -0.00233 0.00000 -0.00037 0.00034 -0.00003 -0.00237 D10 -0.98658 0.00000 -0.00005 -0.00013 -0.00017 -0.98675 D11 1.10452 -0.00000 -0.00024 0.00003 -0.00022 1.10430 D12 -3.12290 -0.00000 -0.00024 -0.00001 -0.00025 -3.12315 D13 2.13610 -0.00001 0.00097 -0.00059 0.00038 2.13648 D14 -2.05600 -0.00001 0.00078 -0.00044 0.00034 -2.05566 D15 -0.00023 -0.00001 0.00078 -0.00048 0.00030 0.00007 D16 -0.00247 0.00001 0.00016 0.00010 0.00027 -0.00221 D17 -3.13836 0.00000 0.00004 -0.00013 -0.00009 -3.13845 D18 -3.12678 0.00001 -0.00077 0.00053 -0.00024 -3.12702 D19 0.02052 0.00001 -0.00089 0.00030 -0.00060 0.01992 D20 -0.00776 0.00000 -0.00008 -0.00001 -0.00009 -0.00786 D21 -3.11103 -0.00000 -0.00010 -0.00005 -0.00015 -3.11118 D22 0.00502 -0.00000 0.00027 -0.00024 0.00004 0.00505 D23 -3.13398 -0.00000 -0.00005 -0.00008 -0.00013 -3.13411 D24 0.00651 -0.00001 0.00048 -0.00069 -0.00021 0.00630 D25 -3.13949 0.00000 0.00003 0.00009 0.00012 -3.13937 D26 0.00599 -0.00001 0.00012 -0.00048 -0.00037 0.00563 D27 -3.14158 -0.00000 0.00025 -0.00024 0.00001 -3.14157 D28 -0.00797 0.00001 -0.00039 0.00075 0.00036 -0.00760 D29 3.13813 0.00000 0.00007 -0.00004 0.00003 3.13815 D30 -0.92657 -0.00001 -0.00003 -0.00024 -0.00027 -0.92684 D31 1.24957 -0.00000 -0.00013 -0.00013 -0.00026 1.24931 D32 -2.98653 -0.00001 0.00004 -0.00024 -0.00020 -2.98674 D33 -2.99428 0.00000 -0.00020 -0.00010 -0.00031 -2.99459 D34 -0.81815 0.00001 -0.00029 0.00000 -0.00029 -0.81844 D35 1.22894 0.00001 -0.00013 -0.00011 -0.00024 1.22870 D36 1.16772 -0.00001 -0.00010 -0.00011 -0.00021 1.16750 D37 -2.93933 -0.00000 -0.00019 -0.00001 -0.00020 -2.93953 D38 -0.89225 -0.00000 -0.00003 -0.00012 -0.00015 -0.89239 D39 1.14854 -0.00001 0.00016 -0.00033 -0.00016 1.14837 D40 -0.93806 -0.00000 0.00030 -0.00041 -0.00011 -0.93817 D41 -3.03819 -0.00001 0.00041 -0.00048 -0.00007 -3.03826 D42 -3.08772 -0.00001 0.00030 -0.00042 -0.00013 -3.08785 D43 1.10887 0.00000 0.00043 -0.00050 -0.00008 1.10880 D44 -0.99127 0.00000 0.00054 -0.00057 -0.00003 -0.99130 D45 -0.97735 -0.00001 0.00013 -0.00038 -0.00025 -0.97760 D46 -3.06394 -0.00000 0.00026 -0.00047 -0.00020 -3.06415 D47 1.11910 -0.00000 0.00038 -0.00053 -0.00015 1.11895 D48 -3.10135 0.00000 0.00018 -0.00043 -0.00025 -3.10160 D49 0.04489 0.00000 0.00048 -0.00063 -0.00016 0.04474 D50 1.12472 -0.00001 0.00017 -0.00047 -0.00031 1.12441 D51 -2.01223 -0.00001 0.00046 -0.00067 -0.00021 -2.01244 D52 -0.99113 -0.00001 0.00033 -0.00050 -0.00017 -0.99129 D53 2.15512 -0.00001 0.00063 -0.00070 -0.00007 2.15504 D54 1.12825 0.00000 -0.00051 0.00027 -0.00024 1.12801 D55 -0.97701 0.00000 -0.00056 0.00030 -0.00026 -0.97727 D56 -3.06341 -0.00000 -0.00049 0.00025 -0.00024 -3.06365 D57 -1.08181 -0.00000 -0.00042 0.00018 -0.00025 -1.08206 D58 3.09611 -0.00000 -0.00048 0.00021 -0.00027 3.09584 D59 1.00971 -0.00000 -0.00041 0.00016 -0.00025 1.00946 D60 -3.12128 0.00000 -0.00066 0.00034 -0.00032 -3.12160 D61 1.05664 0.00000 -0.00071 0.00037 -0.00035 1.05630 D62 -1.02976 -0.00000 -0.00065 0.00032 -0.00033 -1.03008 D63 1.96141 0.00000 0.00036 0.00005 0.00040 1.96182 D64 -1.22110 0.00000 0.00038 0.00009 0.00047 -1.22063 D65 -2.13102 0.00000 0.00034 0.00011 0.00045 -2.13057 D66 0.96966 0.00000 0.00037 0.00015 0.00051 0.97017 D67 -0.07541 -0.00000 0.00042 0.00002 0.00045 -0.07496 D68 3.02527 0.00000 0.00045 0.00006 0.00051 3.02578 D69 -0.00142 -0.00000 0.00004 -0.00003 0.00001 -0.00141 D70 3.14124 0.00000 0.00014 -0.00012 0.00003 3.14127 D71 3.13573 -0.00000 -0.00025 0.00016 -0.00008 3.13565 D72 -0.00479 -0.00000 -0.00014 0.00008 -0.00006 -0.00486 D73 3.14159 -0.00000 -0.00013 0.00009 -0.00004 3.14155 D74 0.00749 -0.00000 -0.00013 0.00007 -0.00006 0.00743 D75 0.00434 0.00000 0.00014 -0.00009 0.00005 0.00439 D76 -3.12975 -0.00000 0.00014 -0.00012 0.00003 -3.12973 D77 -3.13868 0.00000 0.00015 -0.00010 0.00006 -3.13862 D78 0.00303 0.00000 0.00016 -0.00009 0.00007 0.00310 D79 0.00187 0.00000 0.00005 -0.00001 0.00004 0.00191 D80 -3.13960 0.00000 0.00005 -0.00001 0.00005 -3.13956 D81 -0.00110 -0.00000 -0.00006 0.00005 -0.00001 -0.00111 D82 -3.14134 -0.00000 -0.00001 0.00001 0.00000 -3.14134 D83 3.13287 0.00000 -0.00006 0.00007 0.00001 3.13289 D84 -0.00738 0.00000 -0.00001 0.00003 0.00002 -0.00735 D85 0.00013 0.00000 -0.00034 0.00038 0.00004 0.00017 D86 -3.13735 -0.00000 -0.00071 0.00011 -0.00060 -3.13795 D87 3.13889 0.00000 0.00002 0.00021 0.00022 3.13912 D88 0.00142 -0.00000 -0.00036 -0.00006 -0.00042 0.00100 D89 -3.06814 -0.00001 -0.00467 -0.00048 -0.00515 -3.07329 D90 0.07395 -0.00001 -0.00477 -0.00036 -0.00513 0.06882 D91 0.07640 -0.00001 -0.00504 -0.00030 -0.00534 0.07106 D92 -3.06470 -0.00001 -0.00514 -0.00019 -0.00532 -3.07003 D93 -3.14137 0.00000 -0.00002 0.00003 0.00001 -3.14137 D94 0.00174 0.00000 0.00005 -0.00004 0.00001 0.00175 D95 0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00009 D96 -3.13997 0.00000 0.00004 -0.00005 -0.00000 -3.13997 D97 3.14102 -0.00000 0.00003 -0.00005 -0.00002 3.14100 D98 -0.00211 -0.00000 -0.00004 0.00002 -0.00002 -0.00213 D99 -0.00190 -0.00000 -0.00002 -0.00001 -0.00003 -0.00192 D100 3.13816 0.00000 -0.00009 0.00006 -0.00003 3.13813 D101 -3.13786 -0.00000 -0.00032 0.00003 -0.00029 -3.13814 D102 0.00916 -0.00000 -0.00069 0.00002 -0.00067 0.00849 D103 0.00325 -0.00000 -0.00022 -0.00008 -0.00030 0.00295 D104 -3.13292 -0.00000 -0.00059 -0.00010 -0.00069 -3.13361 D105 3.13865 0.00000 0.00025 -0.00003 0.00022 3.13887 D106 -0.00107 -0.00000 0.00023 -0.00006 0.00017 -0.00089 D107 -0.00246 0.00000 0.00015 0.00008 0.00023 -0.00223 D108 3.14101 0.00000 0.00013 0.00006 0.00019 3.14119 D109 -0.00187 0.00000 0.00012 0.00004 0.00016 -0.00171 D110 -3.14076 0.00000 -0.00002 0.00000 -0.00002 -3.14078 D111 3.13439 0.00000 0.00049 0.00005 0.00054 3.13493 D112 -0.00451 0.00000 0.00035 0.00002 0.00036 -0.00414 D113 0.00031 -0.00000 0.00001 -0.00003 -0.00002 0.00029 D114 -3.14024 -0.00000 -0.00007 -0.00003 -0.00009 -3.14033 D115 3.14000 0.00000 0.00003 -0.00001 0.00002 3.14003 D116 -0.00055 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00035 0.00000 0.00004 0.00002 0.00006 -0.00030 D118 -3.14108 -0.00000 -0.00002 -0.00002 -0.00004 -3.14112 D119 3.13856 0.00000 0.00018 0.00005 0.00023 3.13879 D120 -0.00217 0.00000 0.00013 0.00001 0.00014 -0.00203 D121 0.00112 -0.00000 -0.00011 -0.00002 -0.00012 0.00100 D122 -3.14133 -0.00000 -0.00005 0.00002 -0.00003 -3.14137 D123 -3.14151 -0.00000 -0.00003 -0.00003 -0.00006 -3.14156 D124 -0.00078 0.00000 0.00002 0.00001 0.00004 -0.00074 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.019234 0.000006 NO RMS Displacement 0.002893 0.000004 NO Predicted change in Energy=-1.624219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763598 -1.777148 2.575016 2 9 0 -3.578448 -1.132873 1.745253 3 9 0 -7.049156 -1.130179 -1.419526 4 8 0 -0.881781 0.270278 -1.281415 5 7 0 -2.121315 2.065050 0.707444 6 7 0 1.551030 -1.021571 0.242188 7 7 0 -1.800015 2.768722 -0.414422 8 7 0 -3.444537 3.820699 0.729255 9 7 0 8.665174 1.003076 -1.655711 10 6 0 -1.573104 -0.218584 -0.146792 11 6 0 -0.893481 -1.576256 0.261778 12 6 0 -1.441885 0.810887 1.011849 13 6 0 -3.058128 -0.468096 -0.481383 14 6 0 -0.817665 -2.549398 -0.929197 15 6 0 0.479364 -1.401477 0.872269 16 6 0 -3.987724 -0.908397 0.466106 17 6 0 -3.546830 -0.264808 -1.778127 18 6 0 2.665510 -0.992286 1.064122 19 6 0 -5.327234 -1.138335 0.185735 20 6 0 -4.883733 -0.481640 -2.111964 21 6 0 -3.101899 2.708993 1.369725 22 6 0 2.425691 -1.370900 2.363913 23 6 0 -5.751815 -0.914966 -1.118433 24 6 0 3.960324 -0.571576 0.498474 25 6 0 -2.624612 3.806680 -0.354547 26 6 0 5.144106 -0.597931 1.258998 27 6 0 4.027228 -0.129545 -0.835284 28 6 0 6.353571 -0.194402 0.711449 29 6 0 5.231935 0.275889 -1.394290 30 6 0 6.406582 0.246979 -0.623161 31 6 0 7.652004 0.663728 -1.192720 32 1 0 -1.533670 -2.016142 1.030788 33 1 0 -0.383277 1.025362 1.171172 34 1 0 -1.872389 0.424504 1.934544 35 1 0 -0.168316 -2.149053 -1.708748 36 1 0 -1.810560 -2.721324 -1.351580 37 1 0 -0.414711 -3.510529 -0.598997 38 1 0 -1.071847 1.227475 -1.351178 39 1 0 -2.849566 0.065469 -2.538238 40 1 0 -6.007956 -1.477717 0.956660 41 1 0 -5.249286 -0.320780 -3.119522 42 1 0 -3.522305 2.342113 2.295241 43 1 0 3.114990 -1.430437 3.193012 44 1 0 -2.626876 4.574015 -1.116214 45 1 0 5.127263 -0.940408 2.287698 46 1 0 3.119257 -0.107530 -1.425456 47 1 0 7.258383 -0.220474 1.308490 48 1 0 5.269708 0.615657 -2.423494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467321 0.000000 3 F 8.798525 4.696982 0.000000 4 O 4.665971 4.289705 6.325888 0.000000 5 N 5.154903 3.664286 6.246367 2.951815 0.000000 6 N 2.575467 5.346320 8.759924 3.147826 4.819731 7 N 6.014464 4.800986 6.615522 2.799474 1.362708 8 N 7.242314 5.058464 6.490125 4.818299 2.198567 9 N 9.384220 12.885461 15.860224 9.582351 11.093270 10 C 3.911207 2.904680 5.695436 1.415727 2.499047 11 C 2.852602 3.099409 6.396725 2.406505 3.868502 12 C 3.742401 2.980098 6.412550 2.421783 1.458497 13 C 5.065647 2.381296 4.152922 2.433461 2.950891 14 C 3.921259 4.096480 6.409842 2.842312 5.066678 15 C 1.766710 4.159338 7.874296 3.047267 4.336762 16 C 5.270416 1.361659 3.602382 3.753663 3.518965 17 C 6.310056 3.628877 3.625431 2.763245 3.693020 18 C 2.552661 6.282572 10.028073 4.436089 5.691064 19 C 6.573810 2.343156 2.354133 4.888637 4.561992 20 C 7.452413 4.123833 2.364134 4.155816 4.697408 21 C 6.043199 3.889480 6.172519 4.231406 1.347154 22 C 1.723994 6.040619 10.205149 5.188570 5.935057 23 C 7.538934 3.601626 1.349098 5.014837 5.039331 24 C 3.998060 7.661761 11.189253 5.227113 6.631877 25 C 7.158312 5.451435 6.714413 4.050023 2.101049 26 C 4.723484 8.752460 12.495335 6.596878 7.757707 27 C 4.999603 8.093958 11.136826 4.945429 6.708267 28 C 6.101292 10.029680 13.603302 7.519160 8.770909 29 C 6.319524 9.458551 12.361345 6.114761 7.854213 30 C 6.794755 10.354429 13.549451 7.318065 8.820483 31 C 8.222156 11.746596 14.811942 8.543311 10.054456 32 H 2.778344 2.339175 6.099963 3.316468 4.135941 33 H 3.337688 3.898290 7.469405 2.614162 2.077684 34 H 3.493695 2.317735 6.361269 3.368603 2.063766 35 H 4.399706 4.959007 6.961875 2.558282 5.235538 36 H 4.789145 3.903714 5.475331 3.133246 5.219724 37 H 3.803601 4.599781 7.096139 3.870187 5.975481 38 H 5.273672 4.630570 6.425840 0.978376 2.457812 39 H 6.526527 4.507282 4.507510 2.343870 3.881125 40 H 6.968693 2.577461 2.617468 5.860216 5.264910 41 H 8.408540 5.207421 2.604735 4.775257 5.488357 42 H 5.951096 3.518688 6.188293 4.904828 2.135564 43 H 2.455844 6.854682 11.165819 6.235953 6.768705 44 H 8.090597 6.454615 7.224014 4.647021 3.142647 45 H 4.452444 8.724717 12.729677 7.093161 8.004490 46 H 4.933612 7.480907 10.219709 4.021416 6.060772 47 H 6.797761 10.883940 14.593673 8.556327 9.672829 48 H 7.142524 9.936079 12.482399 6.266135 8.156638 6 7 8 9 10 6 N 0.000000 7 N 5.101662 0.000000 8 N 6.974274 2.262544 0.000000 9 N 7.636247 10.685433 12.659864 0.000000 10 C 3.249047 3.007841 4.537127 10.420731 0.000000 11 C 2.506729 4.489753 5.987783 10.084522 1.572289 12 C 3.592745 2.448597 3.626216 10.454924 1.555467 13 C 4.698322 3.473373 4.473111 11.873466 1.542564 14 C 3.052395 5.432532 7.087246 10.152444 2.572070 15 C 1.299922 4.923586 6.533649 8.898316 2.578827 16 C 5.544433 4.368364 4.767458 12.971185 2.584932 17 C 5.535570 3.756774 4.794663 12.278255 2.561051 18 C 1.385098 6.022639 7.785218 6.882944 4.475575 19 C 6.879487 5.297788 5.332165 14.274595 3.879434 20 C 6.873116 4.791223 5.352936 13.637647 3.858933 21 C 6.069447 2.209446 1.327966 12.268962 3.634246 22 C 2.321374 6.535458 8.005272 7.792579 4.860230 23 C 7.429280 5.448111 5.582473 14.553938 4.346338 24 C 2.464320 6.721047 8.612624 5.408850 5.582096 25 C 6.411247 1.326990 1.359081 11.705233 4.165523 26 C 3.758134 7.896550 9.673143 4.843209 6.873213 27 C 2.843979 6.521797 8.595317 4.844220 5.643197 28 C 4.895796 8.748066 10.588875 3.518651 7.973039 29 C 4.232083 7.524804 9.610217 3.519129 6.936088 30 C 5.092586 8.587840 10.566221 2.595974 8.007438 31 C 6.490076 9.714804 11.695883 1.164487 9.326042 32 H 3.335631 5.005447 6.149069 10.970386 2.149295 33 H 2.965550 2.749648 4.168994 9.479779 2.167976 34 H 4.083503 3.319373 3.931731 11.147417 2.198885 35 H 2.834346 5.340621 7.232940 9.379193 2.853042 36 H 4.090176 5.569468 7.056757 11.122259 2.787760 37 H 3.281256 6.432894 8.043072 10.194782 3.518987 38 H 3.804800 1.945040 4.084442 9.744366 1.947535 39 H 5.317675 3.594402 5.013208 11.586509 2.725629 40 H 7.606366 6.133423 5.890334 15.108923 4.740351 41 H 7.618169 5.362840 5.934817 14.053737 4.728835 42 H 6.424027 3.238912 2.155127 12.881680 4.039811 43 H 3.364595 7.402958 8.756250 7.761226 5.882270 44 H 7.114122 2.106014 2.154486 11.855507 5.001921 45 H 4.120696 8.309409 9.928375 5.643086 7.165381 46 H 2.464922 5.787421 7.947147 5.660712 4.864726 47 H 5.861113 9.693209 11.455090 3.501802 8.950588 48 H 4.859521 7.658528 9.805620 3.502681 7.259711 11 12 13 14 15 11 C 0.000000 12 C 2.561602 0.000000 13 C 2.542834 2.545149 0.000000 14 C 1.539862 3.930499 3.090636 0.000000 15 C 1.512597 2.933467 3.900952 2.499058 0.000000 16 C 3.172085 3.120107 1.398481 3.832627 4.512535 17 C 3.594631 3.656758 1.400607 3.659013 4.952459 18 C 3.694752 4.486073 5.951756 4.304698 2.232370 19 C 4.455977 4.424689 2.458274 4.854935 5.852961 20 C 4.770215 4.824433 2.447817 4.712480 6.206010 21 C 4.946516 2.546867 3.677283 6.176848 5.474383 22 C 3.934215 4.641811 6.243640 4.769988 2.452371 23 C 5.093692 5.108049 2.803832 5.201252 6.559511 24 C 4.962340 5.599876 7.087277 5.364625 3.597991 25 C 5.687941 3.498665 4.298573 6.632873 6.185842 26 C 6.197098 6.739519 8.385847 6.643729 4.749217 27 C 5.244988 5.848719 7.102263 5.416410 4.137740 28 C 7.391311 7.865747 9.490935 7.724270 5.999100 29 C 6.610122 7.114464 8.373294 6.692998 5.526099 30 C 7.576161 8.036770 9.492743 7.752620 6.331321 31 C 8.953123 9.358450 10.793237 9.062501 7.744418 32 H 1.093032 2.828582 2.647090 2.153734 2.110746 33 H 2.802806 1.091803 3.480831 4.168831 2.592882 34 H 2.785579 1.089033 2.835387 4.261168 3.161230 35 H 2.176449 4.217211 3.561328 1.090702 2.764057 36 H 2.180627 4.265938 2.718585 1.092614 3.454164 37 H 2.170614 4.724886 4.032107 1.093242 2.722517 38 H 3.239498 2.427832 2.752602 3.808865 3.776422 39 H 3.789673 3.891058 2.135145 3.681734 4.986508 40 H 5.162405 5.107813 3.433480 5.625307 6.488317 41 H 5.655302 5.731073 3.432586 5.422502 7.065390 42 H 5.138026 2.884423 3.977735 6.452826 5.661507 43 H 4.968021 5.526853 7.248080 5.806070 3.511867 44 H 6.536769 4.482632 5.100183 7.351954 7.022057 45 H 6.384200 6.917263 8.653989 6.948340 4.880470 46 H 4.594124 5.252424 6.259502 4.659221 3.731336 47 H 8.329864 8.766206 10.473556 8.697913 6.894937 48 H 7.071072 7.542226 8.619697 7.021866 6.154533 16 17 18 19 20 16 C 0.000000 17 C 2.375958 0.000000 18 C 6.680582 6.870281 0.000000 19 C 1.387720 2.790994 8.042192 0.000000 20 C 2.762498 1.394910 8.206055 2.430507 0.000000 21 C 3.832326 4.353209 6.859727 4.599552 5.047497 22 C 6.704287 7.351934 1.374889 8.056450 8.616956 23 C 2.371250 2.391623 8.696027 1.389611 1.388683 24 C 7.955247 7.850756 1.474278 9.310089 9.221703 25 C 4.976294 4.410678 7.282038 5.661206 5.155757 26 C 9.171443 9.212354 2.517326 10.540061 10.579908 27 C 8.157186 7.633715 2.491253 9.463937 9.008835 28 C 10.368817 10.208863 3.789828 11.730669 11.590132 29 C 9.479753 8.803771 3.773406 10.769984 10.169348 30 C 10.514893 10.033258 4.286994 11.842966 11.411337 31 C 11.861979 11.252500 5.718465 13.176047 12.621473 32 H 2.751062 3.874273 4.322326 3.984444 4.842986 33 H 4.150733 4.513421 3.657521 5.485926 5.770974 34 H 2.899583 4.130718 4.832955 4.175734 5.124795 35 H 4.566957 3.869050 4.130071 5.587939 5.017769 36 H 3.366115 3.038264 5.372186 4.151650 3.877985 37 H 4.546642 4.662105 4.312224 5.511442 5.606728 38 H 4.045591 2.921427 4.972811 5.105633 4.246215 39 H 3.357067 1.083064 6.671724 3.874018 2.149156 40 H 2.155483 3.873932 8.687704 1.082999 3.416504 41 H 3.846239 2.168140 8.977627 3.405759 1.083826 42 H 3.758746 4.836214 7.136030 4.452112 5.408375 43 H 7.626079 8.393495 2.219500 8.966615 9.644820 44 H 5.866216 4.969773 7.984166 6.451198 5.625350 45 H 9.295278 9.603502 2.749556 10.665549 10.944749 46 H 7.397875 6.677261 2.680797 8.660352 8.041088 47 H 11.298574 11.237518 4.663678 12.668892 12.617397 48 H 9.816953 8.883865 4.640128 11.053495 10.217312 21 22 23 24 25 21 C 0.000000 22 C 6.941771 0.000000 23 C 5.132842 8.899787 0.000000 24 C 7.835573 2.544382 9.851799 0.000000 25 C 2.099008 7.726766 5.714618 7.953499 0.000000 26 C 8.885077 3.034485 11.156782 1.407278 9.075081 27 C 7.983973 3.786918 9.814619 1.406691 7.744156 28 C 9.913070 4.420750 12.264096 2.432129 9.887000 29 C 9.111123 4.971017 11.051561 2.432642 8.675994 30 C 10.022191 5.233320 12.223830 2.812877 9.711132 31 C 11.242583 6.641062 13.496672 4.244363 10.779124 32 H 4.990102 4.227304 4.860503 5.705620 6.083960 33 H 3.203895 3.880077 6.150477 4.676494 3.884216 34 H 2.655109 4.677748 5.115154 6.088925 4.152697 35 H 6.456277 4.890906 5.748644 4.940236 6.583161 36 H 6.209782 5.794338 4.341749 6.430179 6.653690 37 H 7.055445 4.628685 5.957470 5.383569 7.647547 38 H 3.703960 5.725926 5.152313 5.655134 3.171222 39 H 4.724835 7.343200 3.376411 7.483452 4.337715 40 H 5.113152 8.550916 2.165250 10.019861 6.410236 41 H 5.826159 9.490842 2.147079 9.897965 5.618712 42 H 1.080704 7.012121 5.218472 8.228468 3.157876 43 H 7.688235 1.079853 9.872917 2.951739 8.541405 44 H 3.143859 8.542935 6.316182 8.513256 1.081178 45 H 9.048752 2.736718 11.399856 2.167742 9.466143 46 H 7.378930 4.054190 8.913031 2.150405 7.032774 47 H 10.766660 5.078614 13.252831 3.414176 10.800799 48 H 9.426260 5.912200 11.203569 3.414954 8.762617 26 27 28 29 30 26 C 0.000000 27 C 2.419260 0.000000 28 C 1.387607 2.794362 0.000000 29 C 2.794855 1.388590 2.431743 0.000000 30 C 2.418727 2.418282 1.406702 1.405443 0.000000 31 C 3.727232 3.727739 2.459304 2.459224 1.431487 32 H 6.830526 6.161580 8.101190 7.543727 8.420502 33 H 5.761488 4.981188 6.861799 6.218835 7.065953 34 H 7.122705 6.540979 8.339390 7.846951 8.666875 35 H 6.279755 4.737504 7.225858 5.928063 7.081578 36 H 7.726013 6.408092 8.791726 7.653877 8.767145 37 H 6.544908 5.587281 7.650072 6.845003 7.787778 38 H 6.984497 5.301718 7.836645 6.375346 7.577485 39 H 8.874564 7.087199 9.763490 8.164775 9.453927 40 H 11.190796 10.282682 12.430381 11.616249 12.632939 41 H 11.281438 9.555524 12.219599 10.639005 11.933709 42 H 9.210012 8.538427 10.318684 9.722069 10.558856 43 H 2.924173 4.330320 4.263138 5.332573 5.311448 44 H 9.632175 8.153496 10.330856 8.961702 10.028444 45 H 1.084342 3.408899 2.131881 3.879094 3.394060 46 H 3.398058 1.083144 3.877460 2.147415 3.402331 47 H 2.148277 3.878711 1.084354 3.414365 2.162257 48 H 3.879345 2.149765 3.414502 1.084496 2.160927 31 32 33 34 35 31 C 0.000000 32 H 9.823559 0.000000 33 H 8.383585 3.254821 0.000000 34 H 10.027516 2.624550 1.777983 0.000000 35 H 8.326790 3.063808 4.291510 4.775002 0.000000 36 H 10.051066 2.499926 4.736989 4.549579 1.775395 37 H 9.102133 2.478197 4.869168 4.901851 1.773662 38 H 8.743483 4.050691 2.622447 3.475860 3.513569 39 H 10.604306 4.336201 4.556721 4.592338 3.575089 40 H 13.992860 4.507176 6.160230 4.655923 6.454184 41 H 13.081480 5.822811 6.625723 6.123926 5.581140 42 H 11.825736 4.954583 3.584810 2.555298 6.888522 43 H 6.648659 5.160261 4.728282 5.467952 5.943379 44 H 10.997798 7.016758 4.781089 5.205268 7.182983 45 H 4.589213 6.863312 5.956251 7.140226 6.743557 46 H 4.603782 5.596933 4.504848 6.040628 3.880232 47 H 2.681940 8.977847 7.743767 9.174908 8.244938 48 H 2.681874 8.071207 6.711611 8.368906 6.142197 36 37 38 39 40 36 H 0.000000 37 H 1.771333 0.000000 38 H 4.017302 4.842137 0.000000 39 H 3.202172 4.740985 2.433035 0.000000 40 H 4.949007 6.151161 6.083531 4.956931 0.000000 41 H 4.551161 6.316697 4.793238 2.499147 4.304572 42 H 6.470531 7.230987 4.532497 5.384998 4.749880 43 H 6.825008 5.582553 6.726348 8.406003 9.393170 44 H 7.344640 8.397681 3.697654 4.732729 7.235466 45 H 8.034263 6.756627 7.508002 9.377166 11.227353 46 H 5.580364 4.975175 4.399216 6.074130 9.531941 47 H 9.776295 8.563839 8.863584 10.818952 13.330424 48 H 7.900293 7.257191 6.460612 8.138703 11.957983 41 42 43 44 45 41 H 0.000000 42 H 6.276394 0.000000 43 H 10.537577 7.687120 0.000000 44 H 5.903329 4.173871 9.359054 0.000000 45 H 11.717283 9.251487 2.260302 10.105550 0.000000 46 H 8.540951 7.997166 4.804201 7.418256 4.302707 47 H 13.268728 11.124916 4.709898 11.250985 2.453330 48 H 10.583506 10.126529 6.354089 8.929368 4.963563 46 47 48 46 H 0.000000 47 H 4.961813 0.000000 48 H 2.478613 4.310644 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689729 0.0621081 0.0589419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619643334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000043 -0.000151 -0.000049 Rot= 1.000000 -0.000110 -0.000008 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2732 1907. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -1795.44319796 A.U. after 7 cycles NFock= 7 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 -0.000012994 0.000013652 -0.000052596 2 9 0.000004596 0.000001076 -0.000009649 3 9 -0.000034931 -0.000004246 -0.000006457 4 8 0.000002255 0.000013651 -0.000020192 5 7 -0.000006322 0.000051221 0.000107437 6 7 0.000003213 0.000001516 0.000032570 7 7 0.000020205 0.000032356 -0.000021441 8 7 0.000055754 -0.000012062 -0.000008402 9 7 -0.000047782 -0.000015292 0.000020903 10 6 -0.000033020 -0.000055589 0.000059164 11 6 -0.000001287 0.000040514 -0.000031034 12 6 -0.000008818 -0.000017929 -0.000045611 13 6 0.000005935 0.000015677 -0.000074444 14 6 -0.000002277 -0.000006322 -0.000010399 15 6 0.000008843 -0.000019837 0.000044780 16 6 0.000014460 -0.000012894 0.000049786 17 6 0.000017716 0.000007081 0.000017387 18 6 -0.000004232 0.000011369 -0.000005930 19 6 -0.000039815 -0.000000292 -0.000030363 20 6 -0.000038868 -0.000008881 0.000006961 21 6 -0.000013287 -0.000069855 -0.000028237 22 6 0.000009921 -0.000018454 0.000006952 23 6 0.000071951 0.000010795 0.000015930 24 6 0.000010469 -0.000005925 -0.000006650 25 6 -0.000034556 -0.000002594 -0.000016138 26 6 0.000009855 0.000018283 -0.000030103 27 6 -0.000004652 -0.000002951 -0.000001373 28 6 -0.000049244 -0.000008954 -0.000012273 29 6 0.000011424 -0.000006267 0.000031147 30 6 -0.000004354 -0.000000977 -0.000001346 31 6 0.000066696 0.000031676 -0.000032978 32 1 0.000005563 -0.000017109 0.000016582 33 1 0.000002966 0.000005222 -0.000006787 34 1 -0.000010213 -0.000001305 0.000008735 35 1 -0.000003892 0.000003720 0.000007791 36 1 -0.000004646 -0.000001111 -0.000009902 37 1 0.000000994 -0.000004635 -0.000008605 38 1 0.000005013 0.000015195 -0.000000941 39 1 0.000007501 0.000005598 0.000005399 40 1 0.000006050 -0.000002894 0.000003205 41 1 0.000002864 0.000003925 0.000003311 42 1 -0.000001928 0.000006885 0.000019890 43 1 0.000012012 -0.000003571 -0.000004676 44 1 -0.000002076 0.000008196 0.000005594 45 1 -0.000003445 -0.000006311 0.000019535 46 1 -0.000000822 0.000003304 -0.000002548 47 1 0.000007906 -0.000000462 0.000003541 48 1 -0.000000700 0.000005809 -0.000007525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107437 RMS 0.000024424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054973 RMS 0.000011412 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= -1.89D-07 DEPred=-1.62D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.08D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00242 0.00356 0.00425 0.00648 Eigenvalues --- 0.00721 0.00959 0.01178 0.01459 0.01568 Eigenvalues --- 0.01628 0.01741 0.01756 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02364 0.02438 0.02446 0.02900 0.03205 Eigenvalues --- 0.03760 0.04112 0.04832 0.05057 0.05293 Eigenvalues --- 0.05512 0.05595 0.05633 0.05844 0.06173 Eigenvalues --- 0.06876 0.07732 0.08304 0.09370 0.12857 Eigenvalues --- 0.14722 0.15940 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16029 0.16103 0.16110 0.16320 0.17113 Eigenvalues --- 0.17685 0.18987 0.19343 0.21936 0.22269 Eigenvalues --- 0.22614 0.23081 0.23468 0.23721 0.24146 Eigenvalues --- 0.24416 0.24628 0.24828 0.24978 0.25001 Eigenvalues --- 0.25036 0.25346 0.25661 0.25688 0.26244 Eigenvalues --- 0.26923 0.27218 0.28196 0.28521 0.29854 Eigenvalues --- 0.30859 0.32157 0.33208 0.33594 0.34425 Eigenvalues --- 0.34522 0.34657 0.34670 0.34871 0.35143 Eigenvalues --- 0.35275 0.35435 0.35443 0.35529 0.35600 Eigenvalues --- 0.35631 0.35689 0.35792 0.35937 0.36038 Eigenvalues --- 0.37104 0.40025 0.40934 0.41160 0.41794 Eigenvalues --- 0.42413 0.43225 0.43450 0.44999 0.45557 Eigenvalues --- 0.46129 0.46464 0.46715 0.47003 0.47062 Eigenvalues --- 0.47353 0.48048 0.48465 0.48974 0.51151 Eigenvalues --- 0.52195 0.53402 0.54548 0.57114 0.61417 Eigenvalues --- 0.63079 0.70215 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.74583406D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78740 -0.16586 -0.50567 -0.59808 0.48221 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00290908 RMS(Int)= 0.00000396 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33860 -0.00004 0.00025 -0.00012 0.00014 3.33873 R2 3.25788 0.00001 -0.00014 0.00007 -0.00007 3.25781 R3 2.57316 -0.00001 0.00001 -0.00000 0.00001 2.57317 R4 2.54943 0.00004 0.00001 0.00002 0.00003 2.54945 R5 2.67534 0.00003 -0.00010 0.00006 -0.00004 2.67530 R6 1.84886 0.00001 -0.00005 0.00004 -0.00001 1.84886 R7 2.57514 0.00005 -0.00008 0.00006 -0.00003 2.57512 R8 2.75616 0.00000 -0.00002 0.00003 0.00001 2.75617 R9 2.54575 -0.00005 0.00001 -0.00002 -0.00002 2.54574 R10 2.45650 -0.00001 -0.00003 -0.00002 -0.00005 2.45645 R11 2.61746 -0.00001 0.00015 -0.00006 0.00009 2.61754 R12 2.50765 -0.00001 -0.00004 0.00002 -0.00002 2.50762 R13 2.50949 0.00001 0.00006 -0.00003 0.00003 2.50952 R14 2.56829 -0.00002 0.00012 -0.00008 0.00004 2.56833 R15 2.20056 -0.00005 0.00004 -0.00004 0.00001 2.20057 R16 2.97119 -0.00000 0.00000 -0.00004 -0.00003 2.97116 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93944 R18 2.91502 -0.00001 -0.00003 -0.00001 -0.00004 2.91498 R19 2.90992 0.00001 -0.00007 0.00005 -0.00002 2.90990 R20 2.85839 0.00002 -0.00007 0.00004 -0.00003 2.85837 R21 2.06553 0.00002 -0.00002 0.00002 0.00000 2.06554 R22 2.06321 0.00000 -0.00001 0.00001 0.00000 2.06321 R23 2.05797 0.00001 -0.00002 0.00002 0.00000 2.05798 R24 2.64275 0.00002 -0.00013 0.00005 -0.00008 2.64267 R25 2.64676 -0.00003 0.00010 -0.00005 0.00005 2.64681 R26 2.06113 -0.00001 0.00003 -0.00002 0.00002 2.06114 R27 2.06474 0.00001 0.00000 0.00001 0.00001 2.06475 R28 2.06593 0.00000 0.00001 -0.00000 0.00001 2.06593 R29 2.62241 0.00002 0.00005 -0.00000 0.00005 2.62246 R30 2.63600 0.00002 -0.00006 0.00003 -0.00003 2.63597 R31 2.04669 0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59816 -0.00000 -0.00002 0.00001 -0.00001 2.59815 R33 2.78598 -0.00000 -0.00005 0.00002 -0.00003 2.78595 R34 2.62598 -0.00002 -0.00006 0.00000 -0.00005 2.62593 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62423 -0.00001 0.00008 -0.00003 0.00005 2.62428 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00000 2.04813 R38 2.04223 0.00001 -0.00001 0.00001 -0.00000 2.04223 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65937 -0.00002 0.00004 -0.00002 0.00002 2.65939 R41 2.65826 -0.00000 -0.00004 0.00003 -0.00001 2.65825 R42 2.04313 0.00001 -0.00000 0.00000 -0.00000 2.04313 R43 2.62220 -0.00002 0.00007 -0.00006 0.00001 2.62221 R44 2.04911 0.00002 -0.00005 0.00004 -0.00000 2.04911 R45 2.62405 0.00000 0.00002 -0.00001 0.00001 2.62406 R46 2.04684 0.00000 0.00001 -0.00001 -0.00000 2.04684 R47 2.65828 -0.00000 -0.00003 0.00001 -0.00002 2.65826 R48 2.04913 0.00001 -0.00004 0.00003 -0.00001 2.04912 R49 2.65590 -0.00001 0.00002 -0.00002 0.00000 2.65590 R50 2.04940 0.00001 -0.00004 0.00003 -0.00001 2.04939 R51 2.70512 0.00002 -0.00003 0.00003 0.00000 2.70512 A1 1.55778 0.00001 -0.00004 0.00002 -0.00002 1.55776 A2 1.87561 0.00001 0.00002 0.00006 0.00007 1.87568 A3 2.10136 -0.00002 -0.00012 0.00004 -0.00008 2.10129 A4 1.90659 0.00001 0.00004 -0.00004 0.00000 1.90659 A5 2.27511 0.00001 0.00008 -0.00001 0.00007 2.27519 A6 1.96263 0.00002 -0.00001 0.00004 0.00003 1.96266 A7 1.79286 -0.00000 0.00003 -0.00001 0.00002 1.79288 A8 1.79293 0.00004 -0.00004 0.00001 -0.00003 1.79290 A9 1.87063 0.00000 0.00010 -0.00007 0.00003 1.87065 A10 1.90419 -0.00001 -0.00003 0.00012 0.00009 1.90428 A11 1.93063 0.00000 0.00000 -0.00001 -0.00000 1.93063 A12 1.91928 0.00001 -0.00005 -0.00001 -0.00006 1.91922 A13 1.91009 -0.00000 -0.00002 -0.00002 -0.00003 1.91006 A14 1.92819 -0.00000 -0.00001 -0.00001 -0.00002 1.92817 A15 1.94551 -0.00001 0.00009 -0.00007 0.00001 1.94552 A16 1.97950 0.00001 0.00000 0.00002 0.00002 1.97951 A17 1.85164 0.00001 -0.00009 0.00008 -0.00002 1.85162 A18 1.91824 0.00001 -0.00002 0.00004 0.00002 1.91826 A19 1.89511 0.00000 -0.00009 0.00005 -0.00004 1.89507 A20 1.86934 -0.00001 0.00011 -0.00011 -0.00000 1.86934 A21 1.95450 0.00001 -0.00013 0.00018 0.00005 1.95455 A22 1.88937 -0.00001 -0.00007 0.00003 -0.00005 1.88933 A23 1.87315 -0.00000 0.00017 -0.00016 0.00001 1.87317 A24 1.89706 0.00000 -0.00002 0.00003 0.00001 1.89707 A25 1.94222 -0.00000 0.00011 -0.00011 0.00000 1.94223 A26 1.90641 0.00001 -0.00006 0.00003 -0.00003 1.90638 A27 2.14587 -0.00004 0.00017 -0.00015 0.00002 2.14589 A28 2.10976 0.00002 -0.00009 0.00008 -0.00000 2.10976 A29 2.02755 0.00001 -0.00008 0.00006 -0.00002 2.02753 A30 1.92851 -0.00001 0.00015 -0.00009 0.00006 1.92857 A31 1.93231 0.00001 -0.00000 0.00001 0.00001 1.93232 A32 1.91786 0.00001 -0.00003 0.00004 0.00002 1.91788 A33 1.89914 0.00000 -0.00005 0.00001 -0.00004 1.89910 A34 1.89561 0.00000 -0.00007 0.00002 -0.00004 1.89557 A35 1.88954 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-0.00000 -0.00002 -0.00002 -0.00004 0.00025 D114 -3.14033 -0.00000 -0.00009 -0.00000 -0.00009 -3.14042 D115 3.14003 -0.00000 0.00002 0.00000 0.00002 3.14004 D116 -0.00059 0.00000 -0.00005 0.00001 -0.00004 -0.00063 D117 -0.00030 -0.00000 0.00006 -0.00002 0.00004 -0.00026 D118 -3.14112 -0.00000 -0.00004 -0.00002 -0.00006 -3.14118 D119 3.13879 0.00000 0.00023 0.00000 0.00024 3.13902 D120 -0.00203 0.00000 0.00013 0.00001 0.00014 -0.00189 D121 0.00100 -0.00000 -0.00012 0.00002 -0.00010 0.00090 D122 -3.14137 0.00000 -0.00003 0.00002 -0.00001 -3.14137 D123 -3.14156 -0.00000 -0.00006 0.00001 -0.00005 3.14157 D124 -0.00074 0.00000 0.00004 0.00001 0.00005 -0.00069 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.019247 0.000006 NO RMS Displacement 0.002909 0.000004 NO Predicted change in Energy=-1.342662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763575 -1.778948 2.574008 2 9 0 -3.578086 -1.134371 1.744829 3 9 0 -7.049475 -1.129562 -1.419238 4 8 0 -0.882069 0.270690 -1.281447 5 7 0 -2.120854 2.064923 0.708279 6 7 0 1.550894 -1.021398 0.241755 7 7 0 -1.798694 2.769245 -0.412915 8 7 0 -3.443690 3.820876 0.730413 9 7 0 8.665191 1.003042 -1.655730 10 6 0 -1.573222 -0.218562 -0.146915 11 6 0 -0.893618 -1.576398 0.261073 12 6 0 -1.441854 0.810399 1.012188 13 6 0 -3.058277 -0.467927 -0.481380 14 6 0 -0.818011 -2.549130 -0.930239 15 6 0 0.479280 -1.401930 0.871495 16 6 0 -3.987643 -0.908977 0.465927 17 6 0 -3.547264 -0.263706 -1.777896 18 6 0 2.665411 -0.992615 1.063733 19 6 0 -5.327225 -1.138800 0.185676 20 6 0 -4.884209 -0.480369 -2.111612 21 6 0 -3.101796 2.708582 1.370288 22 6 0 2.425616 -1.372523 2.363144 23 6 0 -5.752081 -0.914494 -1.118212 24 6 0 3.960195 -0.571516 0.498347 25 6 0 -2.623200 3.807257 -0.352994 26 6 0 5.142942 -0.592426 1.260664 27 6 0 4.028196 -0.134636 -0.837048 28 6 0 6.352445 -0.188940 0.713151 29 6 0 5.232928 0.270780 -1.396024 30 6 0 6.406552 0.247096 -0.623161 31 6 0 7.652010 0.663842 -1.192648 32 1 0 -1.533762 -2.016537 1.029980 33 1 0 -0.383206 1.024515 1.171737 34 1 0 -1.872548 0.423739 1.934680 35 1 0 -0.168827 -2.148557 -1.709822 36 1 0 -1.810983 -2.720943 -1.352501 37 1 0 -0.414966 -3.510371 -0.600458 38 1 0 -1.071750 1.228001 -1.350652 39 1 0 -2.850222 0.067203 -2.537934 40 1 0 -6.007717 -1.478781 0.956537 41 1 0 -5.249957 -0.318785 -3.118981 42 1 0 -3.522841 2.341185 2.295306 43 1 0 3.114970 -1.433289 3.192103 44 1 0 -2.624799 4.575115 -1.114133 45 1 0 5.125300 -0.930223 2.290896 46 1 0 3.121032 -0.116639 -1.428597 47 1 0 7.256408 -0.210779 1.311638 48 1 0 5.271500 0.606454 -2.426534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466882 0.000000 3 F 8.798379 4.697008 0.000000 4 O 4.666230 4.289645 6.325867 0.000000 5 N 5.155213 3.665166 6.246788 2.951757 0.000000 6 N 2.575492 5.345880 8.759962 3.147847 4.819207 7 N 6.014399 4.802116 6.616954 2.799523 1.362693 8 N 7.242787 5.059800 6.490725 4.818019 2.198581 9 N 9.384332 12.885269 15.860474 9.582619 11.093011 10 C 3.911375 2.904631 5.695443 1.415706 2.499112 11 C 2.852540 3.098917 6.396693 2.406499 3.868504 12 C 3.742716 2.980333 6.412542 2.421861 1.458503 13 C 5.065642 2.381251 4.152951 2.433422 2.951166 14 C 3.921013 4.095796 6.409792 2.842329 5.066717 15 C 1.766782 4.158908 7.874248 3.047308 4.336635 16 C 5.270193 1.361665 3.602404 3.753601 3.519619 17 C 6.310180 3.628857 3.625441 2.763206 3.692997 18 C 2.552691 6.282136 10.028106 4.436262 5.690625 19 C 6.573566 2.343175 2.354140 4.888612 4.562649 20 C 7.452437 4.123811 2.364151 4.155766 4.697492 21 C 6.043837 3.890427 6.172274 4.231100 1.347145 22 C 1.723957 6.040155 10.205038 5.188832 5.935066 23 C 7.538803 3.601612 1.349111 5.014811 5.039723 24 C 3.998080 7.661344 11.189342 5.227283 6.631292 25 C 7.158441 5.452738 6.715725 4.049798 2.101042 26 C 4.723512 8.751254 12.495016 6.596063 7.754312 27 C 4.999682 8.094510 11.137487 4.946967 6.710954 28 C 6.101343 10.028641 13.603063 7.518502 8.767937 29 C 6.319624 9.459036 12.361994 6.116070 7.856535 30 C 6.794846 10.354169 13.549671 7.318326 8.820084 31 C 8.222254 11.746378 14.812201 8.543591 10.054124 32 H 2.778170 2.338480 6.099876 3.316445 4.135999 33 H 3.337796 3.898267 7.469427 2.614427 2.077658 34 H 3.494241 2.317888 6.360981 3.368672 2.063784 35 H 4.399680 4.958451 6.961761 2.558314 5.235555 36 H 4.788860 3.902988 5.475285 3.133336 5.219899 37 H 3.803159 4.599029 7.096151 3.870187 5.975512 38 H 5.273815 4.630823 6.426196 0.978373 2.457693 39 H 6.526849 4.507286 4.507489 2.343884 3.880819 40 H 6.968264 2.577427 2.617541 5.860161 5.265660 41 H 8.408613 5.207397 2.604755 4.775192 5.488285 42 H 5.952020 3.519313 6.187169 4.904467 2.135543 43 H 2.455724 6.854265 11.165692 6.236387 6.769101 44 H 8.090587 6.456056 7.225938 4.646846 3.142644 45 H 4.452542 8.722888 12.729099 7.091706 7.998895 46 H 4.933734 7.482286 10.220828 4.024487 6.066533 47 H 6.797766 10.882414 14.593154 8.555157 9.668294 48 H 7.142615 9.937098 12.483382 6.268203 8.160948 6 7 8 9 10 6 N 0.000000 7 N 5.100716 0.000000 8 N 6.973684 2.262552 0.000000 9 N 7.636231 10.684425 12.659339 0.000000 10 C 3.248955 3.008087 4.537115 10.420841 0.000000 11 C 2.506799 4.489771 5.987797 10.084566 1.572271 12 C 3.592435 2.448537 3.626254 10.455011 1.555487 13 C 4.698267 3.474266 4.473345 11.873607 1.542543 14 C 3.052744 5.432723 7.087237 10.152605 2.572059 15 C 1.299898 4.923167 6.533552 8.898308 2.578815 16 C 5.544212 4.369574 4.768369 12.971178 2.584894 17 C 5.535730 3.757588 4.794388 12.278584 2.561050 18 C 1.385145 6.021654 7.784723 6.882985 4.475583 19 C 6.879349 5.299213 5.333182 14.274662 3.879432 20 C 6.873253 4.792282 5.352841 13.637983 3.858913 21 C 6.069091 2.209427 1.327979 12.268970 3.634091 22 C 2.321362 6.534948 8.005371 7.792750 4.860323 23 C 7.429292 5.449463 5.582993 14.554161 4.346332 24 C 2.464338 6.719813 8.611880 5.408906 5.582082 25 C 6.410358 1.326977 1.359103 11.704209 4.165589 26 C 3.758324 7.892275 9.668953 4.843254 6.872257 27 C 2.843798 6.524190 8.598377 4.844200 5.644397 28 C 4.895927 8.744138 10.585046 3.518694 7.972252 29 C 4.231951 7.526788 9.612940 3.519103 6.937103 30 C 5.092600 8.586705 10.565573 2.595978 8.007524 31 C 6.490082 9.713728 11.695281 1.164490 9.326151 32 H 3.335671 5.005582 6.149225 10.970393 2.149269 33 H 2.965024 2.749329 4.169049 9.479900 2.168000 34 H 4.083427 3.319347 3.931830 11.147672 2.198906 35 H 2.834886 5.340712 7.232814 9.379518 2.853048 36 H 4.090516 5.570021 7.056887 11.122510 2.787809 37 H 3.281602 6.432997 8.043107 10.194790 3.518986 38 H 3.804447 1.945053 4.084107 9.744316 1.947562 39 H 5.318039 3.594780 5.012420 11.587010 2.725685 40 H 7.606097 6.134900 5.891666 15.108858 4.740306 41 H 7.618384 5.363762 5.934410 14.054169 4.728805 42 H 6.423926 3.238886 2.155143 12.882136 4.039525 43 H 3.364602 7.402807 8.756837 7.761581 5.882496 44 H 7.113073 2.106020 2.154486 11.853983 5.002066 45 H 4.121125 8.302912 9.921474 5.643066 7.163768 46 H 2.464548 5.793414 7.953674 5.660651 4.867147 47 H 5.861284 9.687595 11.449200 3.501899 8.949291 48 H 4.859277 7.662895 9.810880 3.502651 7.261372 11 12 13 14 15 11 C 0.000000 12 C 2.561550 0.000000 13 C 2.542773 2.545130 0.000000 14 C 1.539853 3.930475 3.090578 0.000000 15 C 1.512582 2.933419 3.900890 2.499055 0.000000 16 C 3.171814 3.120208 1.398441 3.832225 4.512304 17 C 3.594773 3.656642 1.400632 3.659304 4.952563 18 C 3.694828 4.485882 5.951746 4.304985 2.232412 19 C 4.455788 4.424772 2.458284 4.854617 5.852784 20 C 4.770297 4.824316 2.447824 4.712683 6.206063 21 C 4.946460 2.546908 3.677061 6.176701 5.474414 22 C 3.934157 4.641934 6.243613 4.769895 2.452368 23 C 5.093643 5.108025 2.803847 5.201193 6.559450 24 C 4.962418 5.599629 7.087280 5.364985 3.597999 25 C 5.687906 3.498636 4.299182 6.632915 6.185498 26 C 6.197374 6.737150 8.385118 6.645428 4.749368 27 C 5.244884 5.851001 7.103217 5.415182 4.137627 28 C 7.391539 7.863790 9.490334 7.725715 5.999207 29 C 6.610038 7.116416 8.374147 6.691988 5.526008 30 C 7.576245 8.036737 9.492858 7.752902 6.331338 31 C 8.953197 9.358479 10.793380 9.062743 7.744427 32 H 1.093034 2.828486 2.646989 2.153697 2.110734 33 H 2.802603 1.091805 3.480831 4.168728 2.592617 34 H 2.785644 1.089035 2.835201 4.261192 3.161412 35 H 2.176491 4.217269 3.561251 1.090710 2.764180 36 H 2.180633 4.265957 2.718580 1.092620 3.454165 37 H 2.170620 4.724847 4.032088 1.093246 2.722470 38 H 3.239451 2.427835 2.752834 3.808917 3.776264 39 H 3.790008 3.890914 2.135197 3.682358 4.986796 40 H 5.162093 5.107891 3.433457 5.624821 6.488009 41 H 5.655443 5.730904 3.432585 5.422838 7.065497 42 H 5.137935 2.884477 3.977048 6.452551 5.661724 43 H 4.967918 5.527279 7.248130 5.805786 3.511848 44 H 6.536765 4.482598 5.101034 7.352086 7.021616 45 H 6.384755 6.913202 8.652754 6.951224 4.880851 46 H 4.593833 5.257068 6.261349 4.656333 3.731119 47 H 8.330159 8.763118 10.472525 8.700009 6.895074 48 H 7.070839 7.545563 8.621085 7.019883 6.154346 16 17 18 19 20 16 C 0.000000 17 C 2.375932 0.000000 18 C 6.680381 6.870480 0.000000 19 C 1.387746 2.790997 8.042051 0.000000 20 C 2.762470 1.394895 8.206216 2.430499 0.000000 21 C 3.832666 4.352471 6.859556 4.599803 5.046785 22 C 6.704044 7.352074 1.374882 8.056212 8.617014 23 C 2.371238 2.391637 8.696043 1.389582 1.388708 24 C 7.955065 7.850985 1.474263 9.309981 9.221913 25 C 4.977469 4.411006 7.281160 5.662631 5.156417 26 C 9.170572 9.211981 2.517358 10.539379 10.579630 27 C 8.157881 7.634753 2.491241 9.464577 9.009718 28 C 10.368076 10.208582 3.789858 11.730096 11.589936 29 C 9.480380 8.804730 3.773422 10.770585 10.170189 30 C 10.514842 10.033583 4.287031 11.842992 11.411660 31 C 11.861962 11.252848 5.718503 13.176108 12.621827 32 H 2.750705 3.874375 4.322338 3.984173 4.843027 33 H 4.150726 4.513437 3.657122 5.485944 5.770970 34 H 2.899481 4.130433 4.832979 4.175564 5.124451 35 H 4.566596 3.869255 4.130583 5.587629 5.017880 36 H 3.365672 3.038692 5.372467 4.151280 3.878291 37 H 4.546256 4.662455 4.312464 5.511138 5.607016 38 H 4.045870 2.921626 4.972601 5.105988 4.246461 39 H 3.357058 1.083063 6.672138 3.874021 2.149114 40 H 2.155475 3.873934 8.687404 1.082997 3.416524 41 H 3.846209 2.168111 8.977873 3.405752 1.083823 42 H 3.758486 4.834980 7.136208 4.451588 5.406978 43 H 7.625881 8.393700 2.219517 8.966381 9.644912 44 H 5.867640 4.970484 7.983047 6.453017 5.626528 45 H 9.293906 9.602743 2.749704 10.664461 10.944163 46 H 7.399344 6.679058 2.680790 8.661625 8.042556 47 H 11.297407 11.236875 4.663688 12.667946 12.616890 48 H 9.818074 8.885297 4.640117 11.054525 10.218551 21 22 23 24 25 21 C 0.000000 22 C 6.942152 0.000000 23 C 5.132575 8.899684 0.000000 24 C 7.835244 2.544408 9.851863 0.000000 25 C 2.099010 7.726453 5.715801 7.952328 0.000000 26 C 8.881688 3.034448 11.156357 1.407287 9.070505 27 C 7.987053 3.787065 9.815348 1.406687 7.746863 28 C 9.910103 4.420784 12.263763 2.432153 9.882735 29 C 9.113889 4.971196 11.052261 2.432684 8.678324 30 C 10.022047 5.233453 12.224022 2.812929 9.710002 31 C 11.242506 6.641207 13.496901 4.244416 10.778033 32 H 4.990120 4.227145 4.860396 5.705636 6.084083 33 H 3.204097 3.880042 6.150483 4.676099 3.884073 34 H 2.655202 4.678072 5.114860 6.088882 4.152725 35 H 6.456097 4.891055 5.748534 4.940838 6.583057 36 H 6.209631 5.794224 4.341705 6.430565 6.654029 37 H 7.055372 4.628417 5.957469 5.383890 7.647562 38 H 3.703609 5.725957 5.152651 5.654868 3.170942 39 H 4.723809 7.343558 3.376408 7.483898 4.337453 40 H 5.113665 8.550494 2.165261 10.019597 6.411865 41 H 5.825211 9.490969 2.147108 9.898274 5.619142 42 H 1.080702 7.012872 5.217380 8.228531 3.157881 43 H 7.689102 1.079849 9.872820 2.951844 8.541524 44 H 3.143854 8.542397 6.317889 8.511760 1.081176 45 H 9.042871 2.736629 11.399108 2.167803 9.459023 46 H 7.385068 4.054399 8.914317 2.150400 7.039182 47 H 10.761901 5.078570 13.252177 3.414176 10.794548 48 H 9.431166 5.912396 11.204656 3.414976 8.767610 26 27 28 29 30 26 C 0.000000 27 C 2.419220 0.000000 28 C 1.387613 2.794316 0.000000 29 C 2.794855 1.388594 2.431724 0.000000 30 C 2.418740 2.418273 1.406693 1.405444 0.000000 31 C 3.727247 3.727740 2.459304 2.459231 1.431488 32 H 6.830789 6.161390 8.101405 7.543567 8.420540 33 H 5.758534 4.983905 6.859429 6.221130 7.065893 34 H 7.120673 6.543168 8.337747 7.848871 8.667021 35 H 6.281737 4.736308 7.227578 5.927108 7.082061 36 H 7.727631 6.407081 8.793152 7.653037 8.767501 37 H 6.547406 5.585092 7.652146 6.843152 7.787951 38 H 6.982501 5.303774 7.834902 6.377091 7.577362 39 H 8.874408 7.088468 9.763413 8.165948 9.454447 40 H 11.189964 10.283152 12.429663 11.616694 12.632821 41 H 11.281335 9.556425 12.219568 10.639880 11.934133 42 H 9.207190 8.541633 10.316299 9.725018 10.559143 43 H 2.924068 4.330652 4.263197 5.332964 5.311727 44 H 9.627094 8.156033 10.325992 8.963851 10.026869 45 H 1.084341 3.408904 2.131822 3.879093 3.394026 46 H 3.398031 1.083144 3.877414 2.147383 3.402304 47 H 2.148254 3.878660 1.084349 3.414353 2.162256 48 H 3.879339 2.149763 3.414486 1.084489 2.160934 31 32 33 34 35 31 C 0.000000 32 H 9.823589 0.000000 33 H 8.383620 3.254516 0.000000 34 H 10.027714 2.624539 1.777965 0.000000 35 H 8.327217 3.063820 4.291588 4.775120 0.000000 36 H 10.051396 2.499851 4.736959 4.549546 1.775382 37 H 9.102244 2.478219 4.868971 4.901907 1.773644 38 H 8.743411 4.050666 2.622583 3.475849 3.513604 39 H 10.604840 4.336479 4.556783 4.592085 3.575645 40 H 13.992782 4.506756 6.160189 4.655745 6.453736 41 H 13.081937 5.822916 6.625706 6.123538 5.581369 42 H 11.826098 4.954516 3.585155 2.555410 6.888268 43 H 6.648964 5.160007 4.728628 5.468547 5.943383 44 H 10.996228 7.016941 4.780868 5.205293 7.182925 45 H 4.589159 6.863897 5.951231 7.136524 6.746692 46 H 4.603757 5.596546 4.510394 6.044790 3.876977 47 H 2.681960 8.978151 7.740105 9.172167 8.247322 48 H 2.681902 8.070883 6.715506 8.372037 6.140107 36 37 38 39 40 36 H 0.000000 37 H 1.771335 0.000000 38 H 4.017540 4.842141 0.000000 39 H 3.202972 4.741658 2.433116 0.000000 40 H 4.948454 6.150646 6.083877 4.956932 0.000000 41 H 4.551632 6.317145 4.793428 2.499066 4.304606 42 H 6.470092 7.230839 4.532111 5.383643 4.749636 43 H 6.824698 5.581957 6.726642 8.406445 9.392723 44 H 7.345174 8.397756 3.697442 4.732789 7.237504 45 H 8.036979 6.761038 7.504813 9.376641 11.226107 46 H 5.577900 4.970565 4.403812 6.076208 9.533014 47 H 9.778351 8.566995 8.860931 10.818524 13.329327 48 H 7.898524 7.253875 6.463796 8.140366 11.958850 41 42 43 44 45 41 H 0.000000 42 H 6.274780 0.000000 43 H 10.537738 7.688397 0.000000 44 H 5.904331 4.173871 9.358929 0.000000 45 H 11.716935 9.246214 2.259795 10.097871 0.000000 46 H 8.542349 8.003088 4.804631 7.424690 4.302747 47 H 13.268430 11.120807 4.709797 11.243994 2.453196 48 H 10.584734 10.131412 6.354546 8.934439 4.963556 46 47 48 46 H 0.000000 47 H 4.961762 0.000000 48 H 2.478558 4.310645 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689471 0.0621084 0.0589437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3389304532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000065 -0.000170 0.000007 Rot= 1.000000 -0.000100 -0.000012 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1651 1450. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3087 377. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319813 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022937 0.000006069 -0.000076368 2 9 -0.000002595 0.000003307 -0.000007349 3 9 -0.000025249 -0.000002888 -0.000002059 4 8 0.000007199 0.000017115 -0.000020039 5 7 -0.000004453 0.000030726 0.000099575 6 7 0.000023115 0.000001148 0.000032045 7 7 0.000010763 0.000021297 -0.000053035 8 7 0.000038006 -0.000054667 -0.000040459 9 7 -0.000052641 -0.000011640 0.000028426 10 6 -0.000038075 -0.000055526 0.000072362 11 6 -0.000002252 0.000041042 -0.000037876 12 6 -0.000007605 -0.000011630 -0.000045244 13 6 0.000004501 0.000027802 -0.000111180 14 6 0.000003160 -0.000014199 -0.000024717 15 6 0.000008760 -0.000025544 0.000086036 16 6 -0.000009367 -0.000020296 0.000067450 17 6 0.000020596 0.000009376 0.000026497 18 6 -0.000032070 -0.000001773 -0.000022754 19 6 -0.000017736 0.000000794 -0.000011207 20 6 -0.000049334 -0.000014122 0.000016845 21 6 0.000002090 -0.000041720 -0.000003609 22 6 0.000021618 -0.000005783 0.000023801 23 6 0.000065129 0.000015441 -0.000012711 24 6 0.000024640 -0.000003823 -0.000005270 25 6 -0.000020411 0.000034068 0.000023891 26 6 0.000017988 0.000018183 -0.000030954 27 6 -0.000009453 0.000003722 -0.000018948 28 6 -0.000059584 -0.000012715 -0.000003100 29 6 0.000011695 -0.000009474 0.000045806 30 6 -0.000001839 0.000006113 -0.000006155 31 6 0.000069023 0.000022476 -0.000044189 32 1 0.000013751 -0.000016893 0.000014541 33 1 0.000000179 0.000008053 -0.000008112 34 1 -0.000012851 -0.000005206 0.000006025 35 1 -0.000005242 0.000006883 0.000012987 36 1 -0.000002926 0.000000061 -0.000006877 37 1 -0.000001705 -0.000003160 -0.000007039 38 1 0.000008065 0.000017564 0.000002646 39 1 0.000012701 0.000003321 0.000008513 40 1 0.000002452 -0.000003945 0.000000669 41 1 -0.000000425 0.000003806 0.000002929 42 1 -0.000002930 0.000008250 0.000021009 43 1 0.000014680 0.000000883 -0.000007418 44 1 -0.000001725 0.000006122 0.000002206 45 1 -0.000006600 -0.000008080 0.000019012 46 1 -0.000000381 0.000001672 0.000001124 47 1 0.000011159 0.000000610 0.000003238 48 1 -0.000000880 0.000007178 -0.000010959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111180 RMS 0.000027797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070259 RMS 0.000013482 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= -1.74D-07 DEPred=-1.34D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.14D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00244 0.00344 0.00372 0.00639 Eigenvalues --- 0.00718 0.00956 0.01183 0.01457 0.01562 Eigenvalues --- 0.01629 0.01736 0.01766 0.01906 0.02000 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02368 0.02430 0.02444 0.02888 0.03404 Eigenvalues --- 0.03757 0.04781 0.04821 0.05166 0.05258 Eigenvalues --- 0.05513 0.05622 0.05632 0.05846 0.06200 Eigenvalues --- 0.06909 0.07847 0.08352 0.09378 0.12854 Eigenvalues --- 0.14810 0.15968 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16028 0.16101 0.16138 0.16354 0.17126 Eigenvalues --- 0.17762 0.18932 0.19460 0.21927 0.22285 Eigenvalues --- 0.22594 0.23340 0.23494 0.23728 0.24181 Eigenvalues --- 0.24353 0.24661 0.24953 0.24982 0.25002 Eigenvalues --- 0.25214 0.25371 0.25688 0.25696 0.26349 Eigenvalues --- 0.26932 0.27164 0.27972 0.28534 0.30151 Eigenvalues --- 0.30797 0.32280 0.33374 0.33703 0.34425 Eigenvalues --- 0.34523 0.34622 0.34667 0.34867 0.35150 Eigenvalues --- 0.35288 0.35435 0.35445 0.35531 0.35605 Eigenvalues --- 0.35629 0.35669 0.35842 0.35958 0.36041 Eigenvalues --- 0.37047 0.40072 0.40897 0.41148 0.41832 Eigenvalues --- 0.42422 0.43027 0.43488 0.44965 0.45552 Eigenvalues --- 0.46134 0.46441 0.46930 0.47048 0.47053 Eigenvalues --- 0.47644 0.47865 0.48812 0.49313 0.51167 Eigenvalues --- 0.52294 0.53679 0.54629 0.58562 0.61519 Eigenvalues --- 0.64146 0.71458 1.30445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.52265692D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.76845 -0.43526 -0.21498 -0.26591 0.01269 RFO-DIIS coefs: 0.13499 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00304658 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33873 -0.00006 0.00017 -0.00011 0.00006 3.33879 R2 3.25781 0.00003 -0.00009 0.00005 -0.00004 3.25776 R3 2.57317 -0.00001 0.00001 -0.00001 0.00000 2.57318 R4 2.54945 0.00003 0.00003 0.00001 0.00004 2.54949 R5 2.67530 0.00003 -0.00005 0.00005 -0.00001 2.67529 R6 1.84886 0.00001 -0.00002 0.00001 -0.00001 1.84885 R7 2.57512 0.00007 -0.00003 0.00006 0.00003 2.57515 R8 2.75617 -0.00001 0.00000 -0.00001 -0.00001 2.75616 R9 2.54574 -0.00004 -0.00002 -0.00001 -0.00003 2.54570 R10 2.45645 -0.00000 -0.00004 0.00001 -0.00004 2.45641 R11 2.61754 -0.00003 0.00011 -0.00006 0.00005 2.61759 R12 2.50762 0.00000 -0.00004 0.00003 -0.00001 2.50761 R13 2.50952 -0.00001 0.00004 -0.00001 0.00002 2.50954 R14 2.56833 -0.00003 0.00007 -0.00005 0.00001 2.56835 R15 2.20057 -0.00006 0.00001 -0.00002 -0.00001 2.20056 R16 2.97116 0.00001 -0.00003 0.00002 -0.00001 2.97115 R17 2.93944 -0.00002 0.00002 -0.00003 -0.00001 2.93943 R18 2.91498 0.00000 -0.00004 -0.00001 -0.00005 2.91493 R19 2.90990 0.00002 -0.00003 0.00002 -0.00001 2.90989 R20 2.85837 0.00003 -0.00004 0.00004 0.00000 2.85837 R21 2.06554 0.00001 0.00000 0.00000 0.00001 2.06554 R22 2.06321 0.00000 0.00000 -0.00001 -0.00001 2.06320 R23 2.05798 0.00001 -0.00000 0.00001 0.00001 2.05799 R24 2.64267 0.00005 -0.00009 0.00007 -0.00002 2.64265 R25 2.64681 -0.00004 0.00006 -0.00005 0.00001 2.64682 R26 2.06114 -0.00001 0.00002 -0.00001 0.00001 2.06115 R27 2.06475 0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06593 0.00000 0.00001 -0.00000 0.00001 2.06594 R29 2.62246 0.00000 0.00006 -0.00002 0.00004 2.62250 R30 2.63597 0.00002 -0.00003 0.00002 -0.00001 2.63596 R31 2.04669 0.00000 -0.00000 0.00001 0.00000 2.04670 R32 2.59815 0.00000 -0.00002 0.00002 0.00000 2.59815 R33 2.78595 0.00001 -0.00004 0.00002 -0.00002 2.78594 R34 2.62593 -0.00000 -0.00007 0.00002 -0.00004 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62428 -0.00003 0.00006 -0.00004 0.00002 2.62429 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04812 R38 2.04223 0.00001 -0.00000 0.00001 0.00000 2.04224 R39 2.04062 0.00000 -0.00001 0.00000 -0.00001 2.04061 R40 2.65939 -0.00002 0.00002 -0.00001 0.00001 2.65940 R41 2.65825 0.00000 -0.00002 0.00001 -0.00001 2.65824 R42 2.04313 0.00001 -0.00000 0.00001 0.00000 2.04313 R43 2.62221 -0.00003 0.00003 -0.00003 -0.00000 2.62220 R44 2.04911 0.00002 -0.00001 0.00001 0.00001 2.04911 R45 2.62406 -0.00000 0.00002 -0.00001 0.00001 2.62407 R46 2.04684 -0.00000 0.00000 -0.00001 -0.00000 2.04684 R47 2.65826 0.00000 -0.00003 0.00001 -0.00002 2.65825 R48 2.04912 0.00001 -0.00002 0.00002 0.00000 2.04912 R49 2.65590 -0.00002 0.00000 -0.00001 -0.00001 2.65590 R50 2.04939 0.00001 -0.00002 0.00002 -0.00000 2.04938 R51 2.70512 0.00002 0.00000 0.00001 0.00001 2.70513 A1 1.55776 0.00001 -0.00002 0.00001 -0.00001 1.55774 A2 1.87568 0.00001 0.00007 0.00002 0.00008 1.87577 A3 2.10129 -0.00000 -0.00011 0.00002 -0.00009 2.10120 A4 1.90659 0.00001 0.00003 -0.00003 -0.00000 1.90659 A5 2.27519 -0.00000 0.00009 0.00000 0.00009 2.27527 A6 1.96266 0.00002 0.00003 -0.00000 0.00003 1.96269 A7 1.79288 -0.00001 0.00001 0.00001 0.00002 1.79290 A8 1.79290 0.00005 -0.00002 0.00004 0.00001 1.79291 A9 1.87065 -0.00000 0.00005 -0.00001 0.00004 1.87070 A10 1.90428 -0.00002 0.00004 -0.00006 -0.00002 1.90426 A11 1.93063 0.00000 0.00001 -0.00009 -0.00008 1.93054 A12 1.91922 0.00002 -0.00005 0.00010 0.00005 1.91927 A13 1.91006 0.00001 -0.00002 0.00007 0.00004 1.91010 A14 1.92817 -0.00001 -0.00002 -0.00001 -0.00003 1.92814 A15 1.94552 -0.00002 0.00003 -0.00005 -0.00002 1.94550 A16 1.97951 0.00001 0.00002 0.00005 0.00007 1.97959 A17 1.85162 0.00001 -0.00003 0.00006 0.00003 1.85166 A18 1.91826 0.00001 0.00002 -0.00002 -0.00000 1.91826 A19 1.89507 0.00000 -0.00006 0.00002 -0.00005 1.89502 A20 1.86934 -0.00002 0.00002 -0.00006 -0.00005 1.86929 A21 1.95455 -0.00001 0.00001 -0.00006 -0.00005 1.95450 A22 1.88933 -0.00000 -0.00007 -0.00001 -0.00008 1.88924 A23 1.87317 0.00000 0.00006 0.00002 0.00007 1.87324 A24 1.89707 0.00001 0.00000 -0.00001 -0.00000 1.89706 A25 1.94223 -0.00000 0.00003 0.00001 0.00004 1.94227 A26 1.90638 0.00001 -0.00004 0.00005 0.00002 1.90639 A27 2.14589 -0.00003 0.00005 -0.00004 0.00001 2.14590 A28 2.10976 0.00002 -0.00002 -0.00000 -0.00002 2.10974 A29 2.02753 0.00001 -0.00003 0.00004 0.00001 2.02754 A30 1.92857 -0.00002 0.00008 -0.00007 0.00002 1.92859 A31 1.93232 0.00001 0.00002 -0.00001 0.00000 1.93233 A32 1.91788 0.00001 0.00001 0.00002 0.00003 1.91791 A33 1.89910 0.00001 -0.00005 0.00002 -0.00002 1.89907 A34 1.89557 0.00000 -0.00006 0.00004 -0.00002 1.89555 A35 1.88953 -0.00000 -0.00001 0.00001 -0.00000 1.88953 A36 1.97866 -0.00001 -0.00003 0.00002 -0.00001 1.97864 A37 2.10635 0.00003 -0.00016 0.00005 -0.00011 2.10624 A38 2.19754 -0.00002 0.00020 -0.00008 0.00012 2.19766 A39 2.08122 0.00001 -0.00003 0.00003 0.00001 2.08123 A40 2.04047 0.00001 -0.00002 0.00001 -0.00001 2.04046 A41 2.16149 -0.00002 0.00005 -0.00004 0.00000 2.16150 A42 2.13344 -0.00001 0.00001 -0.00002 -0.00001 2.13343 A43 2.05946 -0.00001 0.00007 -0.00006 0.00001 2.05947 A44 2.09026 0.00002 -0.00008 0.00008 0.00000 2.09027 A45 1.99849 -0.00000 -0.00007 0.00002 -0.00005 1.99844 A46 2.07718 0.00000 -0.00001 -0.00001 -0.00002 2.07716 A47 2.20751 0.00000 0.00008 -0.00001 0.00007 2.20758 A48 2.04642 -0.00000 -0.00001 -0.00001 -0.00002 2.04640 A49 2.11155 -0.00000 -0.00006 0.00001 -0.00005 2.11150 A50 2.12522 0.00000 0.00007 -0.00000 0.00006 2.12528 A51 2.06736 -0.00000 0.00001 -0.00001 -0.00000 2.06736 A52 2.12075 0.00000 -0.00003 0.00002 -0.00001 2.12074 A53 2.09508 -0.00000 0.00002 -0.00001 0.00001 2.09509 A54 1.92930 -0.00002 -0.00001 0.00001 -0.00000 1.92930 A55 2.14348 0.00002 -0.00002 0.00003 0.00001 2.14349 A56 2.21039 0.00000 0.00003 -0.00004 -0.00001 2.21038 A57 1.92718 -0.00002 0.00009 -0.00005 0.00004 1.92723 A58 2.10400 0.00003 -0.00015 0.00007 -0.00008 2.10392 A59 2.25200 -0.00000 0.00006 -0.00003 0.00004 2.25204 A60 2.06878 -0.00001 0.00004 -0.00003 0.00001 2.06879 A61 2.08428 -0.00000 -0.00002 -0.00001 -0.00003 2.08425 A62 2.13012 0.00002 -0.00002 0.00003 0.00002 2.13014 A63 2.12485 -0.00001 0.00007 -0.00002 0.00005 2.12490 A64 2.08890 0.00001 0.00000 0.00000 0.00001 2.08891 A65 2.06943 0.00000 -0.00007 0.00002 -0.00005 2.06938 A66 2.00307 -0.00002 -0.00001 -0.00002 -0.00003 2.00305 A67 2.12314 0.00001 0.00004 0.00001 0.00005 2.12318 A68 2.15697 0.00001 -0.00003 0.00001 -0.00002 2.15695 A69 2.11123 0.00000 0.00002 -0.00000 0.00002 2.11125 A70 2.10089 -0.00001 0.00010 -0.00003 0.00007 2.10096 A71 2.07105 0.00001 -0.00011 0.00003 -0.00009 2.07096 A72 2.11153 -0.00001 0.00008 -0.00004 0.00004 2.11156 A73 2.07503 0.00000 -0.00000 0.00000 0.00000 2.07503 A74 2.09663 0.00001 -0.00007 0.00004 -0.00004 2.09659 A75 2.09265 0.00001 0.00002 0.00001 0.00003 2.09268 A76 2.09787 -0.00000 -0.00004 0.00001 -0.00003 2.09784 A77 2.09266 -0.00001 0.00002 -0.00002 0.00000 2.09266 A78 2.09232 0.00001 -0.00003 0.00004 0.00001 2.09233 A79 2.09872 -0.00001 0.00001 -0.00003 -0.00002 2.09870 A80 2.09215 -0.00001 0.00002 -0.00001 0.00001 2.09216 A81 2.08920 -0.00002 -0.00002 -0.00002 -0.00004 2.08917 A82 2.09628 0.00001 0.00001 0.00001 0.00002 2.09630 A83 2.09770 0.00000 0.00001 0.00001 0.00001 2.09771 A84 3.14148 -0.00001 0.00002 -0.00005 -0.00003 3.14145 A85 3.14135 -0.00001 0.00028 -0.00037 -0.00009 3.14126 D1 0.00663 0.00000 -0.00009 0.00021 0.00012 0.00675 D2 3.11222 0.00000 -0.00000 0.00003 0.00003 3.11225 D3 -0.00343 -0.00000 0.00015 -0.00015 0.00000 -0.00343 D4 3.13543 -0.00000 0.00062 -0.00008 0.00054 3.13597 D5 -2.79950 0.00001 0.00055 0.00016 0.00071 -2.79879 D6 -0.72199 0.00002 0.00053 0.00025 0.00078 -0.72121 D7 1.40254 -0.00000 0.00054 0.00013 0.00068 1.40322 D8 3.12424 -0.00001 -0.00020 -0.00028 -0.00049 3.12375 D9 -0.00240 0.00000 -0.00009 0.00016 0.00007 -0.00233 D10 -0.98729 0.00000 -0.00055 0.00012 -0.00043 -0.98771 D11 1.10377 0.00000 -0.00058 0.00007 -0.00051 1.10326 D12 -3.12373 0.00001 -0.00063 0.00014 -0.00050 -3.12423 D13 2.13578 -0.00001 -0.00069 -0.00042 -0.00112 2.13466 D14 -2.05635 -0.00001 -0.00073 -0.00048 -0.00120 -2.05755 D15 -0.00067 -0.00001 -0.00078 -0.00041 -0.00119 -0.00186 D16 -0.00241 0.00000 -0.00004 0.00007 0.00003 -0.00238 D17 -3.13841 0.00000 0.00004 -0.00003 0.00001 -3.13839 D18 -3.12707 0.00002 0.00009 0.00057 0.00066 -3.12641 D19 0.02011 0.00002 0.00018 0.00047 0.00064 0.02076 D20 -0.00787 -0.00000 -0.00000 -0.00020 -0.00021 -0.00808 D21 -3.11124 -0.00000 -0.00008 -0.00002 -0.00011 -3.11134 D22 0.00524 -0.00000 0.00013 0.00009 0.00021 0.00546 D23 -3.13429 -0.00000 -0.00019 0.00006 -0.00013 -3.13442 D24 0.00655 -0.00001 0.00019 -0.00034 -0.00015 0.00640 D25 -3.13946 0.00000 -0.00004 0.00001 -0.00003 -3.13949 D26 0.00595 -0.00001 0.00015 -0.00026 -0.00011 0.00584 D27 -3.14150 -0.00000 0.00006 -0.00016 -0.00010 3.14159 D28 -0.00797 0.00001 -0.00022 0.00038 0.00017 -0.00780 D29 3.13814 0.00000 0.00002 0.00003 0.00004 3.13818 D30 -0.92684 -0.00001 -0.00017 0.00014 -0.00003 -0.92687 D31 1.24937 -0.00000 -0.00011 0.00012 0.00001 1.24938 D32 -2.98668 -0.00001 -0.00010 0.00011 0.00002 -2.98667 D33 -2.99468 0.00000 -0.00022 0.00016 -0.00006 -2.99474 D34 -0.81848 0.00001 -0.00015 0.00014 -0.00002 -0.81849 D35 1.22866 0.00000 -0.00014 0.00013 -0.00001 1.22865 D36 1.16750 0.00000 -0.00015 0.00007 -0.00008 1.16742 D37 -2.93948 0.00000 -0.00008 0.00005 -0.00004 -2.93952 D38 -0.89235 0.00000 -0.00007 0.00004 -0.00003 -0.89238 D39 1.14799 -0.00000 -0.00045 0.00014 -0.00031 1.14768 D40 -0.93853 0.00000 -0.00037 0.00020 -0.00018 -0.93871 D41 -3.03859 -0.00001 -0.00035 0.00013 -0.00022 -3.03881 D42 -3.08817 -0.00001 -0.00040 0.00016 -0.00024 -3.08842 D43 1.10849 -0.00000 -0.00032 0.00022 -0.00011 1.10838 D44 -0.99157 -0.00001 -0.00030 0.00015 -0.00015 -0.99172 D45 -0.97803 0.00001 -0.00048 0.00030 -0.00017 -0.97820 D46 -3.06455 0.00001 -0.00040 0.00036 -0.00004 -3.06459 D47 1.11858 0.00000 -0.00038 0.00029 -0.00008 1.11850 D48 -3.10199 0.00001 -0.00051 0.00028 -0.00022 -3.10221 D49 0.04434 0.00001 -0.00049 0.00022 -0.00027 0.04407 D50 1.12401 0.00001 -0.00056 0.00030 -0.00025 1.12376 D51 -2.01285 0.00000 -0.00054 0.00024 -0.00030 -2.01315 D52 -0.99159 -0.00001 -0.00046 0.00014 -0.00032 -0.99191 D53 2.15474 -0.00002 -0.00045 0.00008 -0.00037 2.15437 D54 1.12792 0.00000 -0.00015 0.00019 0.00004 1.12796 D55 -0.97736 0.00000 -0.00015 0.00021 0.00006 -0.97730 D56 -3.06375 0.00000 -0.00016 0.00020 0.00004 -3.06371 D57 -1.08220 -0.00001 -0.00021 0.00017 -0.00004 -1.08224 D58 3.09570 -0.00000 -0.00021 0.00019 -0.00002 3.09568 D59 1.00931 -0.00001 -0.00022 0.00018 -0.00004 1.00928 D60 -3.12173 0.00001 -0.00020 0.00024 0.00004 -3.12169 D61 1.05617 0.00001 -0.00021 0.00027 0.00006 1.05623 D62 -1.03022 0.00001 -0.00021 0.00026 0.00004 -1.03017 D63 1.96223 0.00001 0.00048 -0.00002 0.00045 1.96269 D64 -1.22017 0.00001 0.00056 -0.00021 0.00035 -1.21982 D65 -2.13010 -0.00000 0.00054 -0.00006 0.00048 -2.12962 D66 0.97068 -0.00000 0.00063 -0.00025 0.00038 0.97106 D67 -0.07454 -0.00000 0.00049 -0.00009 0.00040 -0.07414 D68 3.02625 -0.00001 0.00057 -0.00028 0.00030 3.02655 D69 -0.00141 0.00000 0.00000 -0.00002 -0.00002 -0.00143 D70 3.14126 -0.00000 -0.00000 -0.00001 -0.00002 3.14125 D71 3.13565 0.00000 -0.00001 0.00004 0.00003 3.13568 D72 -0.00486 0.00000 -0.00001 0.00004 0.00003 -0.00483 D73 3.14156 0.00000 -0.00000 0.00003 0.00003 3.14159 D74 0.00741 0.00000 -0.00004 0.00006 0.00002 0.00743 D75 0.00440 -0.00000 0.00001 -0.00003 -0.00002 0.00438 D76 -3.12976 -0.00000 -0.00002 0.00000 -0.00002 -3.12978 D77 -3.13863 -0.00000 0.00001 -0.00003 -0.00002 -3.13865 D78 0.00311 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-0.00000 -0.00002 0.00001 -0.00002 -3.14001 D97 3.14101 -0.00000 -0.00001 0.00002 0.00001 3.14102 D98 -0.00213 0.00000 -0.00000 0.00001 0.00001 -0.00211 D99 -0.00193 -0.00000 -0.00002 0.00002 -0.00000 -0.00193 D100 3.13812 0.00000 -0.00001 0.00001 0.00001 3.13813 D101 -3.13845 -0.00000 -0.00031 -0.00001 -0.00032 -3.13877 D102 0.00778 -0.00000 -0.00072 -0.00001 -0.00073 0.00706 D103 0.00264 -0.00000 -0.00032 0.00001 -0.00031 0.00233 D104 -3.13431 -0.00000 -0.00074 0.00001 -0.00072 -3.13503 D105 3.13911 -0.00000 0.00024 0.00001 0.00025 3.13936 D106 -0.00070 -0.00000 0.00018 0.00000 0.00019 -0.00051 D107 -0.00199 0.00000 0.00025 -0.00001 0.00024 -0.00175 D108 3.14138 0.00000 0.00020 -0.00002 0.00018 3.14156 D109 -0.00154 0.00000 0.00018 -0.00000 0.00017 -0.00136 D110 -3.14081 -0.00000 -0.00003 -0.00001 -0.00003 -3.14084 D111 3.13549 0.00000 0.00058 -0.00001 0.00058 3.13607 D112 -0.00378 0.00000 0.00038 -0.00001 0.00037 -0.00342 D113 0.00025 -0.00000 -0.00004 0.00001 -0.00003 0.00022 D114 -3.14042 -0.00000 -0.00010 0.00000 -0.00010 -3.14052 D115 3.14004 0.00000 0.00002 0.00001 0.00003 3.14007 D116 -0.00063 0.00000 -0.00004 0.00000 -0.00004 -0.00067 D117 -0.00026 0.00000 0.00004 0.00000 0.00004 -0.00022 D118 -3.14118 -0.00000 -0.00007 0.00001 -0.00006 -3.14123 D119 3.13902 0.00000 0.00025 0.00000 0.00025 3.13927 D120 -0.00189 0.00000 0.00014 0.00001 0.00015 -0.00174 D121 0.00090 -0.00000 -0.00011 -0.00000 -0.00011 0.00078 D122 -3.14137 0.00000 -0.00000 -0.00001 -0.00002 -3.14139 D123 3.14157 -0.00000 -0.00005 0.00001 -0.00005 3.14153 D124 -0.00069 0.00000 0.00006 -0.00000 0.00005 -0.00064 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.019998 0.000006 NO RMS Displacement 0.003047 0.000004 NO Predicted change in Energy=-1.227980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763784 -1.781076 2.572993 2 9 0 -3.577886 -1.135718 1.744515 3 9 0 -7.049657 -1.128424 -1.419152 4 8 0 -0.882293 0.271375 -1.281157 5 7 0 -2.120579 2.064728 0.709302 6 7 0 1.550900 -1.021350 0.241378 7 7 0 -1.797776 2.769611 -0.411374 8 7 0 -3.444045 3.820205 0.731044 9 7 0 8.665302 1.003009 -1.655777 10 6 0 -1.573269 -0.218453 -0.146770 11 6 0 -0.893641 -1.576493 0.260476 12 6 0 -1.441803 0.809985 1.012779 13 6 0 -3.058337 -0.467570 -0.481239 14 6 0 -0.818259 -2.548646 -0.931317 15 6 0 0.479343 -1.402452 0.870828 16 6 0 -3.987585 -0.909337 0.465831 17 6 0 -3.547475 -0.262310 -1.777540 18 6 0 2.665465 -0.993093 1.063350 19 6 0 -5.327222 -1.138940 0.185562 20 6 0 -4.884459 -0.478696 -2.111254 21 6 0 -3.102250 2.707786 1.370781 22 6 0 2.425745 -1.374279 2.362401 23 6 0 -5.752211 -0.913606 -1.118080 24 6 0 3.960200 -0.571602 0.498168 25 6 0 -2.622612 3.807367 -0.351668 26 6 0 5.141867 -0.586777 1.262307 27 6 0 4.029313 -0.140173 -0.838934 28 6 0 6.351389 -0.183354 0.714794 29 6 0 5.234066 0.265205 -1.397902 30 6 0 6.406632 0.247034 -0.623293 31 6 0 7.652112 0.663755 -1.192763 32 1 0 -1.533681 -2.017027 1.029248 33 1 0 -0.383139 1.023950 1.172398 34 1 0 -1.872540 0.423003 1.935124 35 1 0 -0.169157 -2.147747 -1.710806 36 1 0 -1.811301 -2.720180 -1.353543 37 1 0 -0.415233 -3.510088 -0.602086 38 1 0 -1.071415 1.228852 -1.349537 39 1 0 -2.850525 0.069201 -2.537404 40 1 0 -6.007582 -1.479514 0.956276 41 1 0 -5.250321 -0.316311 -3.118449 42 1 0 -3.523900 2.339900 2.295331 43 1 0 3.115201 -1.436265 3.191180 44 1 0 -2.623866 4.575566 -1.112467 45 1 0 5.123378 -0.919640 2.294132 46 1 0 3.122988 -0.126420 -1.431879 47 1 0 7.254477 -0.200727 1.314748 48 1 0 5.273456 0.596551 -2.429779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466873 0.000000 3 F 8.798468 4.697024 0.000000 4 O 4.666540 4.289618 6.325730 0.000000 5 N 5.155880 3.665824 6.246787 2.951507 0.000000 6 N 2.575493 5.345740 8.760046 3.147964 4.818982 7 N 6.014714 4.802941 6.617594 2.799253 1.362709 8 N 7.243821 5.060258 6.489430 4.817231 2.198575 9 N 9.384435 12.885333 15.860610 9.582912 11.093065 10 C 3.911613 2.904621 5.695422 1.415702 2.499065 11 C 2.852481 3.098681 6.396753 2.406528 3.868503 12 C 3.743324 2.980612 6.412468 2.421837 1.458497 13 C 5.065791 2.381246 4.152956 2.433326 2.951154 14 C 3.920742 4.095361 6.409784 2.842360 5.066645 15 C 1.766813 4.158795 7.874321 3.047423 4.336706 16 C 5.270253 1.361666 3.602422 3.753516 3.519950 17 C 6.310368 3.628862 3.625449 2.763044 3.692631 18 C 2.552711 6.282019 10.028197 4.436460 5.690504 19 C 6.573623 2.343186 2.354145 4.888522 4.562933 20 C 7.452584 4.123804 2.364156 4.155599 4.697188 21 C 6.044949 3.890813 6.171082 4.230494 1.347128 22 C 1.723934 6.040056 10.205089 5.189105 5.935366 23 C 7.538880 3.601593 1.349132 5.014666 5.039698 24 C 3.998100 7.661224 11.189420 5.227461 6.631040 25 C 7.159051 5.453496 6.715675 4.049185 2.101067 26 C 4.723543 8.750311 12.494674 6.595160 7.751091 27 C 4.999749 8.095356 11.138083 4.948617 6.714149 28 C 6.101389 10.027852 13.602754 7.517763 8.765167 29 C 6.319707 9.459802 12.362545 6.117476 7.859351 30 C 6.794940 10.354183 13.549797 7.318593 8.820042 31 C 8.222359 11.746427 14.812332 8.543877 10.054156 32 H 2.777979 2.338180 6.100022 3.316483 4.136126 33 H 3.338453 3.898447 7.469358 2.614470 2.077588 34 H 3.495003 2.318221 6.360868 3.368686 2.063837 35 H 4.399519 4.958112 6.961707 2.558381 5.235448 36 H 4.788597 3.902474 5.475251 3.133321 5.219802 37 H 3.802721 4.598537 7.096162 3.870239 5.975493 38 H 5.273885 4.631063 6.426584 0.978369 2.457286 39 H 6.527090 4.507295 4.507494 2.343708 3.880213 40 H 6.968222 2.577391 2.617602 5.860061 5.266065 41 H 8.408776 5.207387 2.604755 4.775007 5.487833 42 H 5.953467 3.519409 6.185275 4.903891 2.135537 43 H 2.455649 6.854238 11.165763 6.236809 6.769790 44 H 8.091086 6.456877 7.226146 4.646244 3.142681 45 H 4.452628 8.721282 12.728505 7.090084 7.993313 46 H 4.933835 7.483974 10.221883 4.027807 6.072955 47 H 6.797777 10.881130 14.592569 8.553866 9.663877 48 H 7.142688 9.938397 12.484231 6.270432 8.165851 6 7 8 9 10 6 N 0.000000 7 N 5.100108 0.000000 8 N 6.973514 2.262535 0.000000 9 N 7.636226 10.683887 12.659771 0.000000 10 C 3.248959 3.008146 4.536642 10.421008 0.000000 11 C 2.506856 4.489706 5.987515 10.084605 1.572265 12 C 3.592369 2.448481 3.626261 10.455239 1.555482 13 C 4.698288 3.474656 4.472517 11.873747 1.542516 14 C 3.052993 5.432647 7.086640 10.152686 2.572033 15 C 1.299877 4.922948 6.533656 8.898309 2.578871 16 C 5.544163 4.370287 4.768054 12.971270 2.584864 17 C 5.535847 3.757712 4.792767 12.278753 2.561019 18 C 1.385169 6.021069 7.784881 6.883031 4.475637 19 C 6.879354 5.300009 5.332637 14.274776 3.879421 20 C 6.873369 4.792567 5.351074 13.638143 3.858873 21 C 6.069086 2.209422 1.327992 12.269540 3.633678 22 C 2.321346 6.534814 8.006150 7.792902 4.860452 23 C 7.429345 5.450053 5.581743 14.554286 4.346290 24 C 2.464334 6.719023 8.611913 5.408962 5.582109 25 C 6.409868 1.326973 1.359110 11.703937 4.165373 26 C 3.758483 7.888295 9.665486 4.843267 6.871260 27 C 2.843604 6.527222 8.602355 4.844223 5.645719 28 C 4.896024 8.740546 10.582026 3.518701 7.971432 29 C 4.231805 7.529415 9.616655 3.519125 6.938232 30 C 5.092601 8.586071 10.565870 2.595981 8.007657 31 C 6.490079 9.713166 11.695679 1.164487 9.326309 32 H 3.335678 5.005701 6.149121 10.970380 2.149292 33 H 2.964888 2.748975 4.169290 9.480154 2.167990 34 H 4.083487 3.319368 3.931973 11.147964 2.198935 35 H 2.835206 5.340537 7.232149 9.379657 2.853054 36 H 4.090744 5.570069 7.056061 11.122621 2.787758 37 H 3.281909 6.432917 8.042644 10.194823 3.518980 38 H 3.804071 1.944657 4.083295 9.744150 1.947614 39 H 5.318221 3.594510 5.010494 11.587215 2.725666 40 H 7.606027 6.135796 5.891474 15.108914 4.740266 41 H 7.618538 5.363883 5.932284 14.054344 4.728759 42 H 6.424198 3.238889 2.155150 12.883135 4.039058 43 H 3.364598 7.403049 8.758222 7.761873 5.882748 44 H 7.112456 2.106045 2.154483 11.853424 5.001893 45 H 4.121497 8.296548 9.915146 5.643013 7.162035 46 H 2.464173 5.800202 7.961156 5.660653 4.869785 47 H 5.861427 9.682236 11.444081 3.501918 8.947930 48 H 4.859024 7.668017 9.817208 3.502700 7.263195 11 12 13 14 15 11 C 0.000000 12 C 2.561585 0.000000 13 C 2.542786 2.545077 0.000000 14 C 1.539849 3.930486 3.090534 0.000000 15 C 1.512582 2.933569 3.900932 2.499052 0.000000 16 C 3.171712 3.120293 1.398428 3.831969 4.512275 17 C 3.594916 3.656440 1.400637 3.659514 4.952680 18 C 3.694888 4.485900 5.951793 4.305204 2.232436 19 C 4.455750 4.424826 2.458292 4.854425 5.852796 20 C 4.770418 4.824123 2.447814 4.712847 6.206167 21 C 4.946289 2.546939 3.676246 6.176273 5.474652 22 C 3.934120 4.642243 6.243682 4.769830 2.452359 23 C 5.093676 5.107930 2.803832 5.201165 6.559496 24 C 4.962467 5.599575 7.087307 5.365240 3.597993 25 C 5.687707 3.498617 4.299038 6.632540 6.185372 26 C 6.197626 6.734829 8.384361 6.647107 4.749496 27 C 5.244731 5.853610 7.104219 5.413709 4.137502 28 C 7.391732 7.861893 9.489690 7.727105 5.999289 29 C 6.609907 7.118665 8.375033 6.690747 5.525903 30 C 7.576297 8.036888 9.492970 7.753048 6.331347 31 C 8.953240 9.358690 10.793511 9.062840 7.744432 32 H 1.093037 2.828553 2.647067 2.153663 2.110702 33 H 2.802591 1.091800 3.480780 4.168740 2.592730 34 H 2.785799 1.089041 2.835144 4.261302 3.161703 35 H 2.176502 4.217313 3.561207 1.090714 2.764209 36 H 2.180637 4.265920 2.718505 1.092625 3.454168 37 H 2.170640 4.724899 4.032062 1.093249 2.722475 38 H 3.239400 2.427586 2.753117 3.809002 3.776060 39 H 3.790229 3.890638 2.135211 3.682763 4.986965 40 H 5.161970 5.107969 3.433442 5.624511 6.487946 41 H 5.655604 5.730655 3.432572 5.423102 7.065627 42 H 5.137804 2.884564 3.975925 6.452104 5.662187 43 H 4.967846 5.527871 7.248282 5.805556 3.511826 44 H 6.536549 4.482582 5.101022 7.351695 7.021400 45 H 6.385274 6.909057 8.651445 6.954152 4.881185 46 H 4.593483 5.262178 6.263296 4.653082 3.730894 47 H 8.330429 8.760023 10.471433 8.702103 6.895190 48 H 7.070550 7.549269 8.622525 7.017596 6.154148 16 17 18 19 20 16 C 0.000000 17 C 2.375932 0.000000 18 C 6.680353 6.870613 0.000000 19 C 1.387767 2.791013 8.042067 0.000000 20 C 2.762462 1.394889 8.206343 2.430499 0.000000 21 C 3.832275 4.351048 6.859851 4.599190 5.045246 22 C 6.704025 7.352207 1.374882 8.056210 8.617119 23 C 2.371223 2.391639 8.696104 1.389559 1.388717 24 C 7.955023 7.851095 1.474254 9.309984 9.222023 25 C 4.977826 4.410301 7.280828 5.662992 5.155815 26 C 9.169805 9.211439 2.517388 10.538790 10.579216 27 C 8.158718 7.635680 2.491233 9.465299 9.010479 28 C 10.367421 10.208108 3.789882 11.729586 11.589567 29 C 9.481134 8.805558 3.773432 10.771248 10.170880 30 C 10.514900 10.033741 4.287074 11.843078 11.411812 31 C 11.862044 11.253013 5.718552 13.176214 12.621982 32 H 2.750648 3.874591 4.322318 3.984194 4.843235 33 H 4.150767 4.513271 3.657095 5.485972 5.770805 34 H 2.899546 4.130246 4.833095 4.175580 5.124245 35 H 4.566377 3.869413 4.130891 5.587445 5.017984 36 H 3.365336 3.038947 5.372675 4.151008 3.878489 37 H 4.545993 4.662692 4.312730 5.510932 5.607219 38 H 4.046166 2.921921 4.972257 5.106356 4.246792 39 H 3.357061 1.083066 6.672334 3.874039 2.149112 40 H 2.155465 3.873947 8.687337 1.082996 3.416545 41 H 3.846199 2.168096 8.978037 3.405748 1.083820 42 H 3.757608 4.833253 7.136866 4.450329 5.404961 43 H 7.625926 8.393902 2.219532 8.966418 9.645066 44 H 5.868126 4.969951 7.982553 6.453572 5.626137 45 H 9.292601 9.601785 2.749828 10.663452 10.943430 46 H 7.400980 6.680795 2.680786 8.662988 8.043933 47 H 11.296315 11.236022 4.663697 12.667062 12.616200 48 H 9.819325 8.886612 4.640101 11.055601 10.219631 21 22 23 24 25 21 C 0.000000 22 C 6.943003 0.000000 23 C 5.131394 8.899716 0.000000 24 C 7.835435 2.544446 9.851911 0.000000 25 C 2.099038 7.726677 5.715712 7.951793 0.000000 26 C 8.878703 3.034416 11.155895 1.407294 9.066452 27 C 7.990801 3.787214 9.816025 1.406681 7.750394 28 C 9.907588 4.420813 12.263353 2.432169 9.879063 29 C 9.117344 4.971363 11.052881 2.432707 8.681527 30 C 10.022497 5.233591 12.224130 2.812982 9.709634 31 C 11.243047 6.641361 13.497019 4.244475 10.777740 32 H 4.990081 4.226994 4.860510 5.705614 6.084099 33 H 3.204406 3.880392 6.150394 4.676000 3.883996 34 H 2.655353 4.678466 5.114727 6.088919 4.152823 35 H 6.455650 4.891093 5.748471 4.941194 6.582559 36 H 6.208970 5.794156 4.341650 6.430820 6.653635 37 H 7.055085 4.628284 5.957458 5.384205 7.647247 38 H 3.702927 5.725811 5.153014 5.654450 3.170283 39 H 4.722225 7.343756 3.376414 7.484070 4.336274 40 H 5.113341 8.550396 2.165276 10.019524 6.412476 41 H 5.823449 9.491102 2.147121 9.898424 5.618243 42 H 1.080704 7.014122 5.215559 8.229119 3.157908 43 H 7.690494 1.079845 9.872886 2.951945 8.542245 44 H 3.143879 8.542478 6.318036 8.511017 1.081178 45 H 9.037242 2.736526 11.398318 2.167856 9.452260 46 H 7.391969 4.054609 8.915564 2.150394 7.046521 47 H 10.757526 5.078528 13.251444 3.414177 10.788820 48 H 9.436844 5.912581 11.205644 3.414982 8.773584 26 27 28 29 30 26 C 0.000000 27 C 2.419183 0.000000 28 C 1.387611 2.794275 0.000000 29 C 2.794832 1.388598 2.431687 0.000000 30 C 2.418751 2.418279 1.406684 1.405440 0.000000 31 C 3.727268 3.727756 2.459319 2.459242 1.431494 32 H 6.831023 6.161135 8.101578 7.543344 8.420536 33 H 5.755712 4.987021 6.857176 6.223756 7.066052 34 H 7.118584 6.545566 8.336059 7.850975 8.667245 35 H 6.283551 4.734731 7.229101 5.925797 7.082278 36 H 7.729206 6.405781 8.794487 7.651907 8.767670 37 H 6.550043 5.582689 7.654313 6.841106 7.788083 38 H 6.980195 5.305881 7.832867 6.378875 7.577109 39 H 8.873919 7.089486 9.762981 8.166853 9.454649 40 H 11.189319 10.283768 12.429100 11.617265 12.632843 41 H 11.281035 9.557135 12.219293 10.640527 11.934308 42 H 9.204786 8.545490 10.314370 9.728633 10.560015 43 H 2.923963 4.330967 4.263237 5.333317 5.311988 44 H 9.622678 8.159522 10.321889 8.967038 10.026234 45 H 1.084344 3.408908 2.131769 3.879076 3.394000 46 H 3.398005 1.083143 3.877373 2.147365 3.402293 47 H 2.148233 3.878620 1.084349 3.414326 2.162251 48 H 3.879315 2.149754 3.414460 1.084487 2.160936 31 32 33 34 35 31 C 0.000000 32 H 9.823579 0.000000 33 H 8.383853 3.254501 0.000000 34 H 10.027992 2.624725 1.777977 0.000000 35 H 8.327375 3.063806 4.291657 4.775257 0.000000 36 H 10.051520 2.499838 4.736933 4.549580 1.775374 37 H 9.102303 2.478187 4.869017 4.902080 1.773636 38 H 8.743216 4.050684 2.622187 3.475657 3.513689 39 H 10.605043 4.336754 4.556553 4.591856 3.576011 40 H 13.992827 4.506666 6.160227 4.655781 6.453454 41 H 13.082109 5.823164 6.625491 6.123283 5.581563 42 H 11.827066 4.954468 3.585677 2.555628 6.887846 43 H 6.649256 5.159780 4.729326 5.469197 5.943289 44 H 10.995655 7.016959 4.780736 5.205389 7.182377 45 H 4.589126 6.864446 5.946223 7.132632 6.749719 46 H 4.603750 5.596079 4.516474 6.049287 3.873214 47 H 2.681987 8.978428 7.736490 9.169315 8.249558 48 H 2.681926 8.070488 6.719779 8.375426 6.137600 36 37 38 39 40 36 H 0.000000 37 H 1.771341 0.000000 38 H 4.017749 4.842191 0.000000 39 H 3.203461 4.742089 2.433321 0.000000 40 H 4.948060 6.150293 6.084223 4.956947 0.000000 41 H 4.551960 6.317466 4.793729 2.499051 4.304633 42 H 6.469289 7.230574 4.531465 5.381900 4.748650 43 H 6.824467 5.581538 6.726716 8.406722 9.392648 44 H 7.344814 8.397401 3.696863 4.731717 7.238317 45 H 8.039729 6.765700 7.501187 9.375749 11.225043 46 H 5.575027 4.965558 4.408691 6.078101 9.534226 47 H 9.780375 8.570330 8.857911 10.817717 13.328391 48 H 7.896377 7.250250 6.467157 8.141790 11.959818 41 42 43 44 45 41 H 0.000000 42 H 6.272560 0.000000 43 H 10.537916 7.690229 0.000000 44 H 5.903617 4.173889 9.359507 0.000000 45 H 11.716385 9.241213 2.259285 10.090688 0.000000 46 H 8.543587 8.009741 4.805042 7.432161 4.302780 47 H 13.267877 11.117092 4.709688 11.237704 2.453082 48 H 10.585720 10.137031 6.354966 8.940668 4.963537 46 47 48 46 H 0.000000 47 H 4.961721 0.000000 48 H 2.478509 4.310635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689501 0.0621067 0.0589441 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3328135706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000055 -0.000213 0.000004 Rot= 1.000000 -0.000106 -0.000012 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3452 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1634 722. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319827 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030075 0.000017981 -0.000081603 2 9 -0.000001934 0.000006723 -0.000008034 3 9 -0.000013026 -0.000001414 0.000002551 4 8 0.000029679 -0.000004003 -0.000018583 5 7 -0.000003025 0.000027804 0.000081513 6 7 0.000033756 0.000014343 0.000028351 7 7 0.000020166 0.000026787 -0.000048334 8 7 0.000059324 -0.000043805 -0.000022609 9 7 -0.000046135 -0.000013006 0.000023452 10 6 -0.000032705 -0.000044062 0.000062018 11 6 -0.000003974 0.000036855 -0.000039937 12 6 0.000003230 -0.000007064 -0.000033632 13 6 -0.000002384 0.000023701 -0.000113521 14 6 0.000005213 -0.000018101 -0.000034674 15 6 0.000000609 -0.000039736 0.000103930 16 6 -0.000026525 -0.000025818 0.000068588 17 6 0.000017771 0.000008815 0.000025839 18 6 -0.000049396 -0.000009345 -0.000030366 19 6 0.000004975 0.000002042 0.000006424 20 6 -0.000049647 -0.000015945 0.000022125 21 6 -0.000018035 -0.000032443 -0.000011281 22 6 0.000032083 -0.000006173 0.000028330 23 6 0.000045344 0.000016943 -0.000034907 24 6 0.000034115 -0.000002240 -0.000001175 25 6 -0.000046606 0.000018952 0.000030432 26 6 0.000020534 0.000015687 -0.000026528 27 6 -0.000010322 0.000010356 -0.000031000 28 6 -0.000056021 -0.000014818 0.000006267 29 6 0.000009105 -0.000010862 0.000046882 30 6 -0.000001565 0.000005446 -0.000015689 31 6 0.000057703 0.000025364 -0.000033819 32 1 0.000012967 -0.000012179 0.000011719 33 1 0.000003573 0.000003157 -0.000002368 34 1 -0.000015397 -0.000004331 0.000002103 35 1 -0.000005660 0.000007817 0.000013862 36 1 -0.000000513 0.000000260 -0.000004520 37 1 -0.000003122 -0.000000876 -0.000005550 38 1 0.000002200 0.000023159 -0.000000175 39 1 0.000012290 0.000001729 0.000011838 40 1 -0.000001721 -0.000004365 -0.000002098 41 1 -0.000003035 0.000003630 0.000001979 42 1 -0.000003271 0.000007372 0.000018355 43 1 0.000015489 0.000002149 -0.000008711 44 1 0.000001292 0.000002946 0.000002340 45 1 -0.000008720 -0.000008748 0.000016018 46 1 0.000000808 0.000001021 0.000003819 47 1 0.000011299 0.000000846 0.000002278 48 1 -0.000000712 0.000007449 -0.000011896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113521 RMS 0.000027926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064723 RMS 0.000013574 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= -1.43D-07 DEPred=-1.23D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.20D-02 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00245 0.00322 0.00369 0.00639 Eigenvalues --- 0.00711 0.00958 0.01201 0.01447 0.01485 Eigenvalues --- 0.01629 0.01737 0.01752 0.01911 0.02000 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02382 0.02420 0.02446 0.02895 0.03415 Eigenvalues --- 0.03749 0.04783 0.05045 0.05123 0.05287 Eigenvalues --- 0.05512 0.05623 0.05641 0.05830 0.06315 Eigenvalues --- 0.07066 0.07925 0.08248 0.09383 0.12858 Eigenvalues --- 0.14843 0.15977 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16018 Eigenvalues --- 0.16033 0.16093 0.16148 0.16347 0.17174 Eigenvalues --- 0.17761 0.19026 0.19382 0.21924 0.22301 Eigenvalues --- 0.22579 0.23295 0.23531 0.23756 0.24212 Eigenvalues --- 0.24300 0.24723 0.24956 0.25002 0.25022 Eigenvalues --- 0.25183 0.25393 0.25681 0.25712 0.26342 Eigenvalues --- 0.26789 0.27158 0.27629 0.28549 0.30641 Eigenvalues --- 0.30974 0.32772 0.33386 0.33570 0.34429 Eigenvalues --- 0.34521 0.34593 0.34678 0.34867 0.35119 Eigenvalues --- 0.35328 0.35436 0.35449 0.35533 0.35604 Eigenvalues --- 0.35617 0.35644 0.35880 0.35990 0.36111 Eigenvalues --- 0.36742 0.40183 0.40813 0.41137 0.41826 Eigenvalues --- 0.42424 0.42656 0.43470 0.44928 0.45539 Eigenvalues --- 0.46126 0.46378 0.46839 0.46994 0.47056 Eigenvalues --- 0.47608 0.47816 0.48639 0.49944 0.51164 Eigenvalues --- 0.52220 0.53761 0.54652 0.59393 0.61306 Eigenvalues --- 0.64487 0.65479 1.27647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.65761145D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.88641 -0.66229 -0.80550 0.58137 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00193504 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33879 -0.00006 -0.00004 -0.00011 -0.00016 3.33864 R2 3.25776 0.00003 0.00000 0.00004 0.00004 3.25780 R3 2.57318 -0.00001 -0.00001 -0.00002 -0.00003 2.57315 R4 2.54949 0.00001 0.00005 0.00000 0.00005 2.54954 R5 2.67529 0.00004 0.00004 0.00005 0.00009 2.67538 R6 1.84885 0.00002 0.00001 0.00001 0.00002 1.84887 R7 2.57515 0.00006 0.00007 0.00004 0.00011 2.57526 R8 2.75616 0.00000 -0.00000 0.00001 0.00000 2.75616 R9 2.54570 -0.00002 -0.00005 -0.00000 -0.00005 2.54565 R10 2.45641 0.00001 -0.00002 0.00003 0.00001 2.45642 R11 2.61759 -0.00004 -0.00001 -0.00004 -0.00005 2.61754 R12 2.50761 0.00001 0.00001 0.00000 0.00001 2.50763 R13 2.50954 -0.00002 0.00002 -0.00002 -0.00000 2.50954 R14 2.56835 -0.00004 -0.00003 -0.00003 -0.00005 2.56829 R15 2.20056 -0.00005 -0.00002 -0.00001 -0.00002 2.20054 R16 2.97115 0.00000 -0.00001 -0.00004 -0.00006 2.97109 R17 2.93943 -0.00001 -0.00001 0.00000 -0.00001 2.93943 R18 2.91493 0.00002 -0.00005 0.00005 0.00000 2.91493 R19 2.90989 0.00002 0.00002 0.00002 0.00004 2.90993 R20 2.85837 0.00002 0.00003 0.00002 0.00005 2.85842 R21 2.06554 0.00001 0.00001 0.00001 0.00002 2.06556 R22 2.06320 0.00000 -0.00001 0.00001 -0.00000 2.06320 R23 2.05799 0.00001 0.00002 0.00000 0.00002 2.05801 R24 2.64265 0.00005 0.00003 0.00004 0.00007 2.64271 R25 2.64682 -0.00004 -0.00003 -0.00003 -0.00006 2.64676 R26 2.06115 -0.00001 -0.00001 -0.00002 -0.00002 2.06113 R27 2.06476 0.00000 0.00001 -0.00000 0.00001 2.06477 R28 2.06594 -0.00000 0.00000 -0.00000 0.00000 2.06594 R29 2.62250 -0.00001 0.00002 -0.00002 0.00000 2.62250 R30 2.63596 0.00003 0.00001 0.00003 0.00004 2.63600 R31 2.04670 0.00000 0.00001 -0.00001 -0.00000 2.04670 R32 2.59815 0.00000 0.00001 0.00001 0.00002 2.59817 R33 2.78594 0.00001 -0.00000 0.00002 0.00002 2.78595 R34 2.62589 0.00001 -0.00003 0.00002 -0.00001 2.62588 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62429 -0.00003 -0.00001 -0.00004 -0.00005 2.62424 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00001 2.04812 R38 2.04224 0.00001 0.00001 0.00001 0.00002 2.04225 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65940 -0.00002 -0.00000 -0.00001 -0.00001 2.65939 R41 2.65824 0.00001 -0.00000 -0.00001 -0.00001 2.65823 R42 2.04313 0.00000 0.00001 0.00000 0.00001 2.04314 R43 2.62220 -0.00003 -0.00003 -0.00000 -0.00003 2.62217 R44 2.04911 0.00002 0.00002 0.00001 0.00003 2.04914 R45 2.62407 -0.00000 0.00000 0.00001 0.00001 2.62408 R46 2.04684 -0.00000 -0.00000 -0.00000 -0.00000 2.04684 R47 2.65825 0.00001 -0.00000 0.00000 -0.00000 2.65825 R48 2.04912 0.00001 0.00001 0.00000 0.00002 2.04914 R49 2.65590 -0.00001 -0.00001 -0.00001 -0.00003 2.65587 R50 2.04938 0.00001 0.00001 0.00000 0.00001 2.04940 R51 2.70513 0.00002 0.00002 0.00001 0.00003 2.70516 A1 1.55774 0.00001 0.00001 0.00003 0.00004 1.55778 A2 1.87577 0.00001 0.00009 -0.00002 0.00007 1.87583 A3 2.10120 0.00001 -0.00006 0.00002 -0.00004 2.10116 A4 1.90659 0.00000 -0.00002 0.00003 0.00002 1.90660 A5 2.27527 -0.00002 0.00007 -0.00006 0.00001 2.27528 A6 1.96269 0.00002 0.00002 0.00000 0.00002 1.96271 A7 1.79290 -0.00002 0.00002 -0.00004 -0.00002 1.79288 A8 1.79291 0.00004 0.00004 0.00004 0.00008 1.79299 A9 1.87070 -0.00001 0.00002 -0.00007 -0.00005 1.87065 A10 1.90426 -0.00000 -0.00002 -0.00002 -0.00004 1.90422 A11 1.93054 0.00001 -0.00011 0.00014 0.00003 1.93057 A12 1.91927 0.00001 0.00008 -0.00008 -0.00001 1.91926 A13 1.91010 0.00001 0.00007 0.00001 0.00007 1.91017 A14 1.92814 -0.00001 -0.00003 0.00002 -0.00001 1.92813 A15 1.94550 -0.00001 -0.00004 0.00002 -0.00002 1.94548 A16 1.97959 0.00000 0.00008 -0.00005 0.00002 1.97961 A17 1.85166 0.00001 0.00007 0.00000 0.00007 1.85173 A18 1.91826 0.00001 0.00001 0.00002 0.00003 1.91829 A19 1.89502 0.00000 -0.00003 0.00002 -0.00000 1.89502 A20 1.86929 -0.00001 -0.00009 -0.00001 -0.00010 1.86920 A21 1.95450 0.00003 -0.00001 0.00010 0.00009 1.95459 A22 1.88924 -0.00001 -0.00007 0.00003 -0.00004 1.88920 A23 1.87324 -0.00001 0.00003 -0.00006 -0.00004 1.87320 A24 1.89706 -0.00000 0.00000 -0.00000 0.00000 1.89707 A25 1.94227 -0.00001 0.00001 -0.00006 -0.00005 1.94222 A26 1.90639 0.00001 0.00004 -0.00000 0.00004 1.90643 A27 2.14590 -0.00004 -0.00006 -0.00007 -0.00013 2.14577 A28 2.10974 0.00003 0.00001 0.00007 0.00008 2.10982 A29 2.02754 0.00001 0.00004 0.00000 0.00005 2.02759 A30 1.92859 -0.00002 -0.00003 -0.00004 -0.00007 1.92852 A31 1.93233 0.00000 0.00001 -0.00000 0.00001 1.93233 A32 1.91791 0.00001 0.00004 -0.00000 0.00003 1.91794 A33 1.89907 0.00001 -0.00001 0.00002 0.00001 1.89908 A34 1.89555 0.00001 -0.00000 0.00003 0.00002 1.89557 A35 1.88953 -0.00000 -0.00000 0.00001 0.00001 1.88953 A36 1.97864 -0.00001 -0.00001 0.00000 -0.00001 1.97864 A37 2.10624 0.00003 -0.00004 0.00007 0.00003 2.10628 A38 2.19766 -0.00003 0.00004 -0.00005 -0.00002 2.19765 A39 2.08123 0.00001 0.00001 -0.00002 -0.00001 2.08122 A40 2.04046 0.00001 0.00001 0.00003 0.00005 2.04051 A41 2.16150 -0.00002 -0.00003 -0.00001 -0.00004 2.16145 A42 2.13343 -0.00001 -0.00003 0.00000 -0.00003 2.13340 A43 2.05947 -0.00001 -0.00002 -0.00004 -0.00006 2.05941 A44 2.09027 0.00002 0.00005 0.00004 0.00009 2.09035 A45 1.99844 0.00000 -0.00002 0.00002 -0.00000 1.99844 A46 2.07716 0.00001 -0.00001 0.00001 0.00000 2.07716 A47 2.20758 -0.00001 0.00004 -0.00003 0.00000 2.20759 A48 2.04640 -0.00000 -0.00002 0.00000 -0.00002 2.04638 A49 2.11150 0.00000 -0.00003 0.00003 -0.00000 2.11150 A50 2.12528 -0.00000 0.00006 -0.00003 0.00002 2.12530 A51 2.06736 0.00000 -0.00001 -0.00000 -0.00001 2.06735 A52 2.12074 0.00000 -0.00001 0.00001 0.00001 2.12075 A53 2.09509 -0.00000 0.00001 -0.00001 0.00000 2.09509 A54 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0.00003 0.00023 -3.12146 D61 1.05623 0.00001 0.00023 0.00004 0.00027 1.05650 D62 -1.03017 0.00000 0.00020 0.00004 0.00024 -1.02994 D63 1.96269 -0.00000 0.00026 -0.00055 -0.00029 1.96240 D64 -1.21982 0.00000 0.00014 -0.00006 0.00008 -1.21973 D65 -2.12962 -0.00001 0.00027 -0.00055 -0.00028 -2.12990 D66 0.97106 -0.00000 0.00015 -0.00006 0.00009 0.97115 D67 -0.07414 -0.00001 0.00019 -0.00051 -0.00032 -0.07446 D68 3.02655 -0.00000 0.00007 -0.00002 0.00005 3.02659 D69 -0.00143 0.00000 -0.00002 0.00006 0.00004 -0.00139 D70 3.14125 -0.00000 -0.00003 -0.00002 -0.00005 3.14119 D71 3.13568 0.00001 0.00007 0.00006 0.00014 3.13582 D72 -0.00483 0.00000 0.00006 -0.00001 0.00005 -0.00478 D73 3.14159 0.00000 0.00005 -0.00001 0.00004 -3.14156 D74 0.00743 0.00000 0.00005 0.00002 0.00007 0.00750 D75 0.00438 -0.00000 -0.00004 -0.00001 -0.00006 0.00432 D76 -3.12978 -0.00000 -0.00004 0.00001 -0.00003 -3.12981 D77 -3.13865 -0.00000 -0.00005 -0.00005 -0.00010 -3.13874 D78 0.00311 -0.00000 -0.00004 -0.00005 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-0.00003 -3.14003 D97 3.14102 -0.00000 0.00002 -0.00006 -0.00004 3.14098 D98 -0.00211 0.00000 0.00002 -0.00001 0.00002 -0.00209 D99 -0.00193 -0.00000 0.00002 -0.00002 -0.00001 -0.00193 D100 3.13813 0.00000 0.00002 0.00003 0.00005 3.13818 D101 -3.13877 0.00000 -0.00019 0.00004 -0.00014 -3.13892 D102 0.00706 0.00000 -0.00041 0.00004 -0.00038 0.00668 D103 0.00233 -0.00000 -0.00017 -0.00003 -0.00020 0.00213 D104 -3.13503 -0.00000 -0.00040 -0.00003 -0.00043 -3.13546 D105 3.13936 -0.00000 0.00015 -0.00004 0.00011 3.13946 D106 -0.00051 -0.00000 0.00011 -0.00004 0.00006 -0.00045 D107 -0.00175 0.00000 0.00013 0.00003 0.00016 -0.00159 D108 3.14156 0.00000 0.00009 0.00002 0.00012 -3.14150 D109 -0.00136 0.00000 0.00010 0.00001 0.00011 -0.00125 D110 -3.14084 -0.00000 -0.00003 0.00000 -0.00003 -3.14087 D111 3.13607 0.00000 0.00032 0.00001 0.00034 3.13640 D112 -0.00342 0.00000 0.00020 0.00001 0.00020 -0.00321 D113 0.00022 -0.00000 -0.00002 -0.00001 -0.00003 0.00019 D114 -3.14052 -0.00000 -0.00005 -0.00001 -0.00006 -3.14058 D115 3.14007 -0.00000 0.00002 -0.00000 0.00001 3.14008 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00022 0.00000 0.00001 0.00001 0.00003 -0.00019 D118 -3.14123 -0.00000 -0.00004 -0.00001 -0.00005 -3.14128 D119 3.13927 0.00000 0.00014 0.00002 0.00016 3.13943 D120 -0.00174 0.00000 0.00009 -0.00000 0.00008 -0.00166 D121 0.00078 -0.00000 -0.00005 -0.00001 -0.00007 0.00072 D122 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D123 3.14153 -0.00000 -0.00002 -0.00001 -0.00003 3.14149 D124 -0.00064 0.00000 0.00003 0.00001 0.00004 -0.00060 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.012137 0.000006 NO RMS Displacement 0.001935 0.000004 NO Predicted change in Energy=-7.470828D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763574 -1.781797 2.572225 2 9 0 -3.577236 -1.136181 1.744488 3 9 0 -7.050179 -1.127381 -1.417913 4 8 0 -0.882457 0.271584 -1.281507 5 7 0 -2.120065 2.064562 0.709813 6 7 0 1.550908 -1.021336 0.241006 7 7 0 -1.796968 2.770056 -0.410464 8 7 0 -3.444570 3.819187 0.731289 9 7 0 8.665664 1.002826 -1.655192 10 6 0 -1.573271 -0.218515 -0.147079 11 6 0 -0.893614 -1.576672 0.259615 12 6 0 -1.441420 0.809605 1.012702 13 6 0 -3.058450 -0.467365 -0.481256 14 6 0 -0.818128 -2.548299 -0.932626 15 6 0 0.479332 -1.402852 0.870185 16 6 0 -3.987395 -0.909392 0.466040 17 6 0 -3.548019 -0.261506 -1.777266 18 6 0 2.665379 -0.993254 1.063068 19 6 0 -5.327160 -1.138736 0.186161 20 6 0 -4.885172 -0.477634 -2.110566 21 6 0 -3.102573 2.706733 1.370856 22 6 0 2.425570 -1.374873 2.361985 23 6 0 -5.752563 -0.912847 -1.117247 24 6 0 3.960171 -0.571630 0.498093 25 6 0 -2.622474 3.807294 -0.350894 26 6 0 5.141065 -0.583347 1.263475 27 6 0 4.030128 -0.143539 -0.840031 28 6 0 6.350671 -0.180024 0.716120 29 6 0 5.235002 0.261748 -1.398818 30 6 0 6.406822 0.246906 -0.623035 31 6 0 7.652406 0.663581 -1.192350 32 1 0 -1.533623 -2.017620 1.028193 33 1 0 -0.382696 1.023392 1.172148 34 1 0 -1.872038 0.422400 1.935021 35 1 0 -0.168868 -2.147035 -1.711781 36 1 0 -1.811115 -2.719534 -1.355111 37 1 0 -0.415236 -3.509939 -0.603806 38 1 0 -1.071061 1.229211 -1.349341 39 1 0 -2.851256 0.070236 -2.537199 40 1 0 -6.007282 -1.479527 0.956988 41 1 0 -5.251412 -0.314789 -3.117546 42 1 0 -3.524550 2.338392 2.295086 43 1 0 3.115011 -1.437285 3.190742 44 1 0 -2.623688 4.575813 -1.111377 45 1 0 5.121849 -0.913218 2.296264 46 1 0 3.124387 -0.132342 -1.433919 47 1 0 7.253158 -0.194693 1.317065 48 1 0 5.275041 0.590449 -2.431524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465938 0.000000 3 F 8.797966 4.697041 0.000000 4 O 4.666588 4.289555 6.325860 0.000000 5 N 5.155428 3.665878 6.246739 2.951576 0.000000 6 N 2.575418 5.345233 8.760249 3.148166 4.818567 7 N 6.014331 4.803317 6.618247 2.799537 1.362767 8 N 7.243518 5.059629 6.487529 4.816769 2.198519 9 N 9.384466 12.884944 15.861330 9.583369 11.092902 10 C 3.911434 2.904482 5.695400 1.415750 2.499138 11 C 2.852457 3.098501 6.396817 2.406498 3.868520 12 C 3.742924 2.980487 6.412331 2.421839 1.458499 13 C 5.065506 2.381259 4.152932 2.433391 2.951249 14 C 3.920879 4.095571 6.410380 2.842111 5.066669 15 C 1.766730 4.158277 7.874314 3.047619 4.336536 16 C 5.269612 1.361651 3.602422 3.753567 3.520050 17 C 6.310245 3.628865 3.625465 2.763184 3.692588 18 C 2.552689 6.281322 10.028227 4.436664 5.689948 19 C 6.572966 2.343209 2.354140 4.888603 4.562981 20 C 7.452362 4.123812 2.364148 4.155766 4.697139 21 C 6.044608 3.890102 6.169381 4.230118 1.347102 22 C 1.723954 6.039201 10.204837 5.189306 5.934828 23 C 7.538390 3.601591 1.349160 5.014757 5.039659 24 C 3.998095 7.660595 11.189627 5.227717 6.630505 25 C 7.158762 5.453452 6.715216 4.049067 2.101101 26 C 4.723508 8.749044 12.494489 6.594744 7.748675 27 C 4.999776 8.095497 11.138900 4.949820 6.715847 28 C 6.101349 10.026721 13.602734 7.517487 8.763080 29 C 6.319725 9.459921 12.363483 6.118591 7.860882 30 C 6.794967 10.353720 13.550328 7.319002 8.819760 31 C 8.222403 11.746022 14.812982 8.544326 10.053963 32 H 2.777906 2.338027 6.099865 3.316502 4.136362 33 H 3.338149 3.898259 7.469242 2.614459 2.077556 34 H 3.494419 2.318011 6.360592 3.368690 2.063819 35 H 4.399495 4.958286 6.962650 2.558136 5.235345 36 H 4.788773 3.903038 5.476010 3.132828 5.219860 37 H 3.803057 4.598637 7.096607 3.870076 5.975542 38 H 5.273589 4.631174 6.427136 0.978378 2.457302 39 H 6.527115 4.507254 4.507555 2.343815 3.880085 40 H 6.967413 2.577434 2.617593 5.860126 5.266129 41 H 8.408666 5.207392 2.604730 4.775212 5.487743 42 H 5.953215 3.518322 6.182880 4.903506 2.135569 43 H 2.455709 6.853355 11.165430 6.237066 6.769340 44 H 8.090839 6.456942 7.225940 4.646205 3.142730 45 H 4.452544 8.719418 12.727892 7.089139 7.989325 46 H 4.933896 7.484766 10.223119 4.030035 6.076697 47 H 6.797722 10.879638 14.592308 8.553258 9.660760 48 H 7.142715 9.938970 12.485567 6.272080 8.168757 6 7 8 9 10 6 N 0.000000 7 N 5.099739 0.000000 8 N 6.973223 2.262492 0.000000 9 N 7.636265 10.683591 12.660369 0.000000 10 C 3.248942 3.008483 4.536115 10.421222 0.000000 11 C 2.506877 4.489888 5.987082 10.084646 1.572235 12 C 3.591919 2.448506 3.626209 10.455053 1.555477 13 C 4.698375 3.475233 4.471452 11.874108 1.542517 14 C 3.053090 5.432833 7.086021 10.152580 2.572006 15 C 1.299883 4.922882 6.533452 8.898361 2.578888 16 C 5.544003 4.370877 4.767020 12.971357 2.584806 17 C 5.536228 3.758283 4.791201 12.279556 2.561052 18 C 1.385143 6.020494 7.784674 6.883072 4.475582 19 C 6.879289 5.300648 5.331258 14.275013 3.879374 20 C 6.873764 4.793207 5.349219 13.639071 3.858900 21 C 6.068768 2.209461 1.327992 12.269950 3.633176 22 C 2.321330 6.534274 8.005996 7.792942 4.860380 23 C 7.429489 5.450692 5.579970 14.554877 4.346240 24 C 2.464321 6.718406 8.611843 5.408993 5.582107 25 C 6.409612 1.326978 1.359082 11.704199 4.165274 26 C 3.758524 7.885663 9.663263 4.843280 6.870595 27 C 2.843537 6.529059 8.604845 4.844258 5.646582 28 C 4.896046 8.738203 10.580202 3.518727 7.970913 29 C 4.231769 7.531072 9.619132 3.519143 6.939026 30 C 5.092633 8.585665 10.566235 2.595983 8.007811 31 C 6.490126 9.712840 11.696202 1.164474 9.326511 32 H 3.335652 5.006089 6.148837 10.970373 2.149329 33 H 2.964247 2.748756 4.169641 9.479825 2.167986 34 H 4.082967 3.319401 3.931920 11.147631 2.198904 35 H 2.835173 5.340591 7.231502 9.379434 2.853038 36 H 4.090803 5.570292 7.055220 11.122451 2.787653 37 H 3.282160 6.433109 8.042104 10.194763 3.518965 38 H 3.803799 1.944899 4.082958 9.744157 1.947706 39 H 5.318740 3.594933 5.008959 11.588231 2.725673 40 H 7.605840 6.136417 5.890230 15.108967 4.740207 41 H 7.619097 5.364489 5.930259 14.055590 4.728812 42 H 6.423962 3.238962 2.155136 12.883701 4.038494 43 H 3.364576 7.402563 8.758283 7.761892 5.882724 44 H 7.112262 2.106064 2.154472 11.853752 5.001883 45 H 4.121577 8.292340 9.911021 5.643035 7.160808 46 H 2.464046 5.804404 7.965796 5.660682 4.871486 47 H 5.861475 9.678784 11.440968 3.501933 8.947074 48 H 4.858954 7.671289 9.821392 3.502723 7.264467 11 12 13 14 15 11 C 0.000000 12 C 2.561552 0.000000 13 C 2.542827 2.545064 0.000000 14 C 1.539869 3.930434 3.090803 0.000000 15 C 1.512610 2.933354 3.900953 2.499115 0.000000 16 C 3.171649 3.120222 1.398462 3.832302 4.512038 17 C 3.595054 3.656359 1.400606 3.659938 4.952901 18 C 3.694908 4.485380 5.951783 4.305320 2.232437 19 C 4.455729 4.424724 2.458298 4.854887 5.852606 20 C 4.770553 4.824025 2.447788 4.713389 6.206352 21 C 4.945899 2.546920 3.675209 6.175765 5.474433 22 C 3.934166 4.641780 6.243562 4.770007 2.452365 23 C 5.093702 5.107786 2.803780 5.201676 6.559459 24 C 4.962480 5.599090 7.087386 5.365288 3.598002 25 C 5.687597 3.498631 4.298811 6.632317 6.185293 26 C 6.197723 6.732927 8.383888 6.647997 4.749528 27 C 5.244647 5.854822 7.105035 5.412673 4.137494 28 C 7.391799 7.860281 9.489354 7.727792 5.999306 29 C 6.609850 7.119704 8.375851 6.689848 5.525908 30 C 7.576336 8.036614 9.493243 7.752994 6.331394 31 C 8.953290 9.358486 10.793848 9.062758 7.744494 32 H 1.093050 2.828771 2.647041 2.153686 2.110662 33 H 2.802514 1.091799 3.480771 4.168531 2.592477 34 H 2.785783 1.089051 2.835075 4.261359 3.161387 35 H 2.176459 4.217098 3.561624 1.090703 2.764148 36 H 2.180662 4.265916 2.718774 1.092629 3.454235 37 H 2.170683 4.724893 4.032227 1.093251 2.722630 38 H 3.239322 2.427444 2.753481 3.808832 3.775946 39 H 3.790361 3.890514 2.135145 3.683067 4.987291 40 H 5.161915 5.107869 3.433456 5.624965 6.487648 41 H 5.655791 5.730555 3.432548 5.423693 7.065926 42 H 5.137382 2.884637 3.974619 6.451557 5.662007 43 H 4.967897 5.527516 7.248168 5.805695 3.511833 44 H 6.536501 4.482610 5.100952 7.351528 7.021379 45 H 6.385444 6.905950 8.650474 6.955756 4.881230 46 H 4.593308 5.264961 6.264765 4.650974 3.730872 47 H 8.330543 8.757678 10.470796 8.703230 6.895220 48 H 7.070427 7.551262 8.623780 7.016062 6.154132 16 17 18 19 20 16 C 0.000000 17 C 2.375970 0.000000 18 C 6.680036 6.870901 0.000000 19 C 1.387769 2.791043 8.041817 0.000000 20 C 2.762484 1.394911 8.206622 2.430507 0.000000 21 C 3.831183 4.349659 6.859586 4.597817 5.043624 22 C 6.703536 7.352330 1.374892 8.055731 8.617174 23 C 2.371208 2.391628 8.696091 1.389556 1.388690 24 C 7.954804 7.851519 1.474262 9.309856 9.222474 25 C 4.977702 4.409796 7.280518 5.662770 5.155274 26 C 9.169023 9.211399 2.517380 10.538159 10.579260 27 C 8.159230 7.636795 2.491253 9.465851 9.011573 28 C 10.366781 10.208217 3.789867 11.729098 11.589776 29 C 9.481660 8.806729 3.773443 10.771851 10.172079 30 C 10.514888 10.034421 4.287113 11.843190 11.412574 31 C 11.862103 11.253775 5.718606 13.176410 12.622851 32 H 2.750488 3.874575 4.322286 3.984016 4.843165 33 H 4.150675 4.513233 3.656436 5.485864 5.770752 34 H 2.899364 4.130098 4.832446 4.175347 5.124042 35 H 4.566816 3.870164 4.130854 5.588097 5.018909 36 H 3.365918 3.039236 5.372768 4.151748 3.879002 37 H 4.546178 4.663009 4.313046 5.511229 5.607631 38 H 4.046509 2.922444 4.971927 5.106791 4.247378 39 H 3.357072 1.083065 6.672795 3.874068 2.149184 40 H 2.155464 3.873976 8.686931 1.082995 3.416549 41 H 3.846217 2.168119 8.978499 3.405746 1.083817 42 H 3.756027 4.831570 7.136733 4.448302 5.402875 43 H 7.625407 8.394017 2.219533 8.965874 9.645088 44 H 5.868170 4.969653 7.982290 6.453560 5.625834 45 H 9.291290 9.601301 2.749804 10.662326 10.943050 46 H 7.402101 6.682482 2.680821 8.664072 8.045502 47 H 11.295356 11.235870 4.663681 12.666277 12.616170 48 H 9.820291 8.888209 4.640110 11.056628 10.221239 21 22 23 24 25 21 C 0.000000 22 C 6.942781 0.000000 23 C 5.129763 8.899459 0.000000 24 C 7.835288 2.544464 9.852053 0.000000 25 C 2.099083 7.726403 5.715285 7.951538 0.000000 26 C 8.876583 3.034329 11.155605 1.407288 9.064019 27 C 7.992965 3.787308 9.816808 1.406674 7.752770 28 C 9.905851 4.420742 12.263219 2.432157 9.876971 29 C 9.119441 4.971426 11.053756 2.432690 8.683833 30 C 10.022722 5.233631 12.224562 2.813011 9.709717 31 C 11.243402 6.641417 13.497554 4.244520 10.777947 32 H 4.989843 4.226976 4.860339 5.705581 6.084167 33 H 3.204818 3.879916 6.150271 4.675354 3.884117 34 H 2.655311 4.677812 5.114460 6.088310 4.152838 35 H 6.455102 4.891105 5.749290 4.941093 6.582265 36 H 6.208312 5.794344 4.342316 6.430832 6.653288 37 H 7.054650 4.628671 5.957815 5.384424 7.647075 38 H 3.702646 5.725524 5.153517 5.654143 3.170219 39 H 4.720928 7.344061 3.376433 7.484685 4.335650 40 H 5.112083 8.549734 2.165285 10.019230 6.412328 41 H 5.821757 9.491317 2.147096 9.899095 5.617584 42 H 1.080713 7.014039 5.213311 8.229122 3.157946 43 H 7.690463 1.079843 9.872571 2.951951 8.542103 44 H 3.143926 8.542243 6.317855 8.510802 1.081184 45 H 9.033357 2.736305 11.397583 2.167856 9.448026 46 H 7.396090 4.054765 8.916821 2.150390 7.051246 47 H 10.754642 5.078414 13.251052 3.414171 10.785457 48 H 9.440401 5.912673 11.206929 3.414962 8.777690 26 27 28 29 30 26 C 0.000000 27 C 2.419164 0.000000 28 C 1.387594 2.794255 0.000000 29 C 2.794783 1.388604 2.431634 0.000000 30 C 2.418757 2.418307 1.406684 1.405426 0.000000 31 C 3.727298 3.727797 2.459358 2.459257 1.431509 32 H 6.831101 6.160987 8.101620 7.543220 8.420528 33 H 5.753423 4.988347 6.855246 6.224828 7.065633 34 H 7.116608 6.546508 8.334362 7.851771 8.666832 35 H 6.284318 4.733446 7.229677 5.924693 7.082092 36 H 7.730012 6.404778 8.795105 7.650994 8.767565 37 H 6.551653 5.581193 7.655589 6.839799 7.788115 38 H 6.978731 5.307162 7.831615 6.380036 7.577017 39 H 8.874090 7.090805 9.763308 8.168240 9.455540 40 H 11.188507 10.284150 12.428424 11.617693 12.632776 41 H 11.281359 9.558420 12.219800 10.641960 11.935348 42 H 9.202916 8.547637 10.312883 9.730731 10.560393 43 H 2.923775 4.331091 4.263093 5.333398 5.312007 44 H 9.620200 8.162057 10.319731 8.969548 10.026367 45 H 1.084359 3.408901 2.131767 3.879043 3.394017 46 H 3.397990 1.083141 3.877352 2.147378 3.402315 47 H 2.148223 3.878608 1.084357 3.414280 2.162240 48 H 3.879274 2.149743 3.414421 1.084495 2.160922 31 32 33 34 35 31 C 0.000000 32 H 9.823583 0.000000 33 H 8.383506 3.254706 0.000000 34 H 10.027645 2.624988 1.778007 0.000000 35 H 8.327167 3.063781 4.291197 4.775138 0.000000 36 H 10.051378 2.499964 4.736763 4.549773 1.775372 37 H 9.102280 2.478149 4.868897 4.902163 1.773644 38 H 8.743196 4.050746 2.621853 3.475564 3.513453 39 H 10.606017 4.336740 4.556484 4.591692 3.576704 40 H 13.992843 4.506467 6.160103 4.655546 6.454066 41 H 13.083277 5.823121 6.625451 6.123075 5.582612 42 H 11.827576 4.954155 3.586289 2.555674 6.887281 43 H 6.649293 5.159767 4.729017 5.468631 5.943260 44 H 10.995919 7.017076 4.780819 5.205417 7.182152 45 H 4.589166 6.864620 5.942567 7.129434 6.751179 46 H 4.603782 5.595831 4.519616 6.051592 3.870623 47 H 2.682014 8.978531 7.733756 9.166890 8.250576 48 H 2.681934 8.070288 6.721894 8.377093 6.135796 36 37 38 39 40 36 H 0.000000 37 H 1.771349 0.000000 38 H 4.017500 4.842052 0.000000 39 H 3.203443 4.742347 2.433787 0.000000 40 H 4.948862 6.150579 6.084627 4.956976 0.000000 41 H 4.552430 6.317948 4.794353 2.499160 4.304623 42 H 6.468571 7.230103 4.531196 5.380412 4.746680 43 H 6.824636 5.581857 6.726496 8.407036 9.391893 44 H 7.344507 8.397278 3.696894 4.731276 7.238369 45 H 8.041226 6.768506 7.498838 9.375497 11.223721 46 H 5.573056 4.962477 4.411662 6.080013 9.535131 47 H 9.781431 8.572331 8.856062 10.817796 13.327404 48 H 7.894825 7.247964 6.469323 8.143616 11.960669 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538099 7.690364 0.000000 44 H 5.903189 4.173919 9.359393 0.000000 45 H 11.716314 9.237596 2.258791 10.086368 0.000000 46 H 8.545285 8.013636 4.805253 7.437144 4.302777 47 H 13.268175 11.114496 4.709454 11.234195 2.453077 48 H 10.587554 10.140461 6.355101 8.945157 4.963512 46 47 48 46 H 0.000000 47 H 4.961708 0.000000 48 H 2.478498 4.310604 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690092 0.0621047 0.0589443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3648164240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000002 -0.000070 0.000097 Rot= 1.000000 -0.000048 -0.000010 0.000011 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2275 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1495 401. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319840 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015732 -0.000001706 -0.000052268 2 9 -0.000005318 -0.000000230 -0.000002271 3 9 0.000004025 -0.000000140 0.000004817 4 8 0.000010837 0.000003663 -0.000007124 5 7 0.000011652 0.000006732 0.000027325 6 7 0.000030840 -0.000009102 0.000002506 7 7 0.000015349 -0.000002821 -0.000029754 8 7 0.000029795 -0.000015462 0.000000813 9 7 -0.000020515 -0.000006075 0.000010308 10 6 -0.000016992 -0.000011496 0.000036006 11 6 0.000001490 0.000007599 -0.000022455 12 6 0.000004348 0.000007195 -0.000008760 13 6 0.000002420 0.000014275 -0.000069549 14 6 0.000004180 -0.000010009 -0.000023971 15 6 -0.000008800 -0.000009386 0.000078490 16 6 -0.000028720 -0.000015059 0.000037586 17 6 0.000010730 0.000002721 0.000015718 18 6 -0.000041147 -0.000000032 -0.000019145 19 6 0.000021167 0.000000340 0.000017074 20 6 -0.000024688 -0.000006986 0.000013830 21 6 -0.000020002 -0.000005918 -0.000012951 22 6 0.000021192 0.000000518 0.000017076 23 6 0.000008472 0.000011741 -0.000033262 24 6 0.000024561 0.000001133 0.000002563 25 6 -0.000033011 0.000001854 0.000035828 26 6 0.000014965 0.000006544 -0.000011110 27 6 -0.000003549 0.000009780 -0.000028478 28 6 -0.000028641 -0.000010948 0.000011737 29 6 0.000001009 -0.000005222 0.000023041 30 6 -0.000001750 0.000004150 -0.000014286 31 6 0.000021653 0.000015516 -0.000012933 32 1 0.000011496 -0.000005910 0.000002464 33 1 0.000000140 0.000000950 -0.000000598 34 1 -0.000006255 -0.000001435 -0.000001272 35 1 -0.000002831 0.000005010 0.000005896 36 1 0.000000374 0.000001705 -0.000002297 37 1 -0.000003140 0.000001674 -0.000004065 38 1 -0.000002412 0.000009302 0.000001516 39 1 0.000007940 0.000003424 0.000005683 40 1 -0.000003921 -0.000003672 -0.000002949 41 1 -0.000002856 0.000003493 0.000000034 42 1 -0.000001737 0.000001947 0.000008050 43 1 0.000007722 -0.000001677 -0.000005898 44 1 0.000001474 -0.000000157 0.000004974 45 1 -0.000003382 -0.000005373 0.000005621 46 1 0.000002482 0.000001481 0.000003212 47 1 0.000006039 -0.000000096 0.000000969 48 1 -0.000000951 0.000006161 -0.000007739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078490 RMS 0.000016605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040579 RMS 0.000007860 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.30D-07 DEPred=-7.47D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 7.62D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00243 0.00353 0.00372 0.00623 Eigenvalues --- 0.00736 0.00958 0.01244 0.01372 0.01466 Eigenvalues --- 0.01650 0.01739 0.01804 0.01950 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02403 0.02410 0.02444 0.02898 0.03536 Eigenvalues --- 0.03764 0.04821 0.04990 0.05094 0.05307 Eigenvalues --- 0.05510 0.05619 0.05642 0.05820 0.06305 Eigenvalues --- 0.07108 0.08005 0.08150 0.09388 0.12872 Eigenvalues --- 0.14845 0.15912 0.15987 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16029 0.16087 0.16133 0.16240 0.17195 Eigenvalues --- 0.17738 0.19022 0.19177 0.21888 0.22068 Eigenvalues --- 0.22477 0.22877 0.23553 0.23611 0.24046 Eigenvalues --- 0.24253 0.24734 0.24797 0.24988 0.25005 Eigenvalues --- 0.25052 0.25376 0.25707 0.25818 0.26086 Eigenvalues --- 0.26668 0.27162 0.27985 0.28556 0.30436 Eigenvalues --- 0.31019 0.32115 0.32748 0.33593 0.34429 Eigenvalues --- 0.34520 0.34621 0.34672 0.34813 0.35083 Eigenvalues --- 0.35359 0.35436 0.35471 0.35524 0.35540 Eigenvalues --- 0.35625 0.35637 0.35871 0.35906 0.36141 Eigenvalues --- 0.36251 0.40477 0.40790 0.41126 0.41548 Eigenvalues --- 0.41972 0.42456 0.43643 0.44777 0.45419 Eigenvalues --- 0.45786 0.46159 0.46598 0.46992 0.47087 Eigenvalues --- 0.47491 0.47866 0.48408 0.50824 0.51092 Eigenvalues --- 0.51535 0.53197 0.53922 0.55283 0.60260 Eigenvalues --- 0.62081 0.65946 1.25749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.01381184D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16145 0.35916 -0.83362 0.31301 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00116185 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33864 -0.00004 -0.00004 -0.00014 -0.00017 3.33846 R2 3.25780 0.00002 0.00001 0.00004 0.00005 3.25785 R3 2.57315 -0.00000 -0.00001 -0.00001 -0.00002 2.57313 R4 2.54954 -0.00000 0.00002 0.00000 0.00002 2.54956 R5 2.67538 0.00001 0.00002 0.00004 0.00006 2.67544 R6 1.84887 0.00001 0.00000 0.00001 0.00001 1.84888 R7 2.57526 0.00002 0.00004 0.00002 0.00006 2.57532 R8 2.75616 -0.00001 -0.00001 -0.00000 -0.00001 2.75615 R9 2.54565 -0.00000 -0.00002 -0.00000 -0.00002 2.54563 R10 2.45642 0.00001 -0.00000 0.00003 0.00002 2.45645 R11 2.61754 -0.00003 -0.00001 -0.00005 -0.00006 2.61748 R12 2.50763 0.00001 0.00000 0.00001 0.00002 2.50764 R13 2.50954 -0.00002 0.00000 -0.00003 -0.00002 2.50952 R14 2.56829 -0.00002 -0.00001 -0.00004 -0.00006 2.56824 R15 2.20054 -0.00002 -0.00001 -0.00001 -0.00002 2.20051 R16 2.97109 0.00001 -0.00000 0.00000 -0.00000 2.97109 R17 2.93943 -0.00001 -0.00002 0.00000 -0.00002 2.93941 R18 2.91493 0.00001 -0.00001 0.00002 0.00000 2.91494 R19 2.90993 0.00001 0.00001 0.00003 0.00004 2.90997 R20 2.85842 0.00001 0.00002 0.00003 0.00005 2.85846 R21 2.06556 -0.00000 0.00001 0.00001 0.00001 2.06558 R22 2.06320 0.00000 -0.00001 0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00001 0.00000 0.00001 2.05802 R24 2.64271 0.00004 0.00002 0.00006 0.00008 2.64279 R25 2.64676 -0.00002 -0.00002 -0.00004 -0.00006 2.64670 R26 2.06113 -0.00001 -0.00001 -0.00002 -0.00002 2.06111 R27 2.06477 -0.00000 0.00000 0.00000 0.00001 2.06478 R28 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62250 -0.00002 0.00001 -0.00002 -0.00002 2.62248 R30 2.63600 0.00001 0.00001 0.00003 0.00004 2.63604 R31 2.04670 0.00000 0.00000 0.00000 0.00001 2.04670 R32 2.59817 0.00000 0.00001 0.00001 0.00002 2.59819 R33 2.78595 0.00001 0.00000 0.00003 0.00003 2.78598 R34 2.62588 0.00002 -0.00001 0.00002 0.00002 2.62590 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62424 -0.00002 -0.00001 -0.00004 -0.00005 2.62419 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00001 0.00001 0.00001 2.04226 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65939 -0.00001 -0.00000 -0.00001 -0.00001 2.65938 R41 2.65823 0.00001 -0.00001 0.00001 0.00001 2.65823 R42 2.04314 0.00000 0.00000 -0.00000 0.00000 2.04315 R43 2.62217 -0.00002 -0.00001 -0.00003 -0.00004 2.62213 R44 2.04914 0.00001 0.00001 0.00002 0.00003 2.04917 R45 2.62408 -0.00001 0.00000 -0.00000 0.00000 2.62408 R46 2.04684 -0.00000 -0.00000 -0.00001 -0.00001 2.04683 R47 2.65825 0.00001 -0.00000 0.00001 0.00001 2.65826 R48 2.04914 0.00001 0.00001 0.00001 0.00002 2.04915 R49 2.65587 -0.00001 -0.00001 -0.00001 -0.00002 2.65585 R50 2.04940 0.00001 0.00000 0.00001 0.00002 2.04942 R51 2.70516 0.00000 0.00001 0.00001 0.00002 2.70518 A1 1.55778 0.00001 0.00001 0.00003 0.00004 1.55782 A2 1.87583 -0.00000 0.00003 -0.00002 0.00001 1.87584 A3 2.10116 0.00001 -0.00003 0.00001 -0.00002 2.10114 A4 1.90660 0.00000 0.00000 0.00002 0.00002 1.90662 A5 2.27528 -0.00001 0.00002 -0.00004 -0.00002 2.27526 A6 1.96271 0.00001 0.00001 0.00001 0.00002 1.96273 A7 1.79288 -0.00002 0.00000 -0.00006 -0.00006 1.79282 A8 1.79299 0.00001 0.00003 -0.00001 0.00002 1.79302 A9 1.87065 -0.00000 0.00001 -0.00005 -0.00004 1.87060 A10 1.90422 -0.00001 -0.00004 -0.00004 -0.00009 1.90413 A11 1.93057 0.00000 -0.00004 -0.00002 -0.00005 1.93052 A12 1.91926 0.00001 0.00004 0.00006 0.00010 1.91936 A13 1.91017 0.00000 0.00005 0.00002 0.00006 1.91023 A14 1.92813 -0.00000 -0.00001 0.00003 0.00002 1.92815 A15 1.94548 -0.00001 -0.00002 -0.00003 -0.00005 1.94543 A16 1.97961 0.00001 0.00004 0.00002 0.00005 1.97966 A17 1.85173 0.00000 0.00003 0.00004 0.00007 1.85180 A18 1.91829 0.00000 -0.00000 0.00001 0.00001 1.91830 A19 1.89502 0.00000 -0.00001 0.00001 -0.00000 1.89501 A20 1.86920 -0.00001 -0.00004 -0.00005 -0.00009 1.86911 A21 1.95459 -0.00001 -0.00002 0.00003 0.00000 1.95460 A22 1.88920 0.00000 -0.00004 0.00003 -0.00001 1.88919 A23 1.87320 -0.00000 0.00003 -0.00007 -0.00004 1.87316 A24 1.89707 0.00000 -0.00000 0.00001 0.00001 1.89708 A25 1.94222 0.00000 0.00001 -0.00002 -0.00001 1.94221 A26 1.90643 0.00000 0.00002 0.00002 0.00005 1.90648 A27 2.14577 -0.00000 -0.00002 -0.00004 -0.00007 2.14570 A28 2.10982 -0.00000 0.00001 0.00002 0.00002 2.10985 A29 2.02759 0.00001 0.00002 0.00003 0.00004 2.02763 A30 1.92852 -0.00001 -0.00002 -0.00004 -0.00006 1.92845 A31 1.93233 0.00000 -0.00000 -0.00000 -0.00000 1.93233 A32 1.91794 0.00000 0.00001 0.00001 0.00002 1.91796 A33 1.89908 0.00000 0.00000 0.00001 0.00001 1.89909 A34 1.89557 0.00000 0.00001 0.00002 0.00003 1.89560 A35 1.88953 -0.00000 0.00000 0.00000 0.00001 1.88954 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10628 0.00002 -0.00001 0.00008 0.00007 2.10635 A38 2.19765 -0.00002 0.00001 -0.00008 -0.00007 2.19757 A39 2.08122 0.00001 0.00001 0.00001 0.00002 2.08124 A40 2.04051 0.00000 0.00001 0.00002 0.00003 2.04054 A41 2.16145 -0.00001 -0.00002 -0.00003 -0.00005 2.16141 A42 2.13340 -0.00000 -0.00001 -0.00001 -0.00002 2.13338 A43 2.05941 -0.00001 -0.00002 -0.00004 -0.00006 2.05935 A44 2.09035 0.00001 0.00003 0.00004 0.00007 2.09042 A45 1.99844 0.00000 -0.00001 0.00001 0.00000 1.99844 A46 2.07716 0.00001 -0.00001 0.00002 0.00001 2.07717 A47 2.20759 -0.00001 0.00002 -0.00003 -0.00001 2.20757 A48 2.04638 0.00000 -0.00001 0.00000 -0.00000 2.04638 A49 2.11150 0.00000 -0.00001 0.00003 0.00002 2.11152 A50 2.12530 -0.00001 0.00002 -0.00003 -0.00001 2.12529 A51 2.06735 -0.00000 -0.00000 -0.00001 -0.00001 2.06733 A52 2.12075 0.00000 0.00000 0.00001 0.00001 2.12076 A53 2.09509 -0.00000 0.00000 -0.00000 0.00000 2.09509 A54 1.92926 -0.00000 -0.00001 -0.00000 -0.00002 1.92924 A55 2.14357 0.00001 0.00003 0.00003 0.00006 2.14363 A56 2.21034 -0.00000 -0.00001 -0.00003 -0.00004 2.21029 A57 1.92717 -0.00001 -0.00001 -0.00005 -0.00006 1.92711 A58 2.10398 0.00002 0.00001 0.00006 0.00007 2.10405 A59 2.25203 -0.00000 0.00000 -0.00001 -0.00001 2.25202 A60 2.06876 -0.00001 -0.00001 -0.00003 -0.00004 2.06872 A61 2.08424 0.00000 -0.00001 0.00001 0.00000 2.08424 A62 2.13019 0.00001 0.00002 0.00002 0.00004 2.13023 A63 2.12489 -0.00001 0.00000 -0.00003 -0.00002 2.12486 A64 2.08893 0.00001 0.00001 0.00001 0.00002 2.08895 A65 2.06937 0.00001 -0.00001 0.00001 0.00000 2.06937 A66 2.00301 0.00001 -0.00002 0.00004 0.00003 2.00304 A67 2.12320 -0.00001 0.00002 -0.00004 -0.00003 2.12317 A68 2.15697 -0.00000 0.00000 -0.00000 -0.00000 2.15696 A69 2.11126 -0.00000 0.00001 -0.00001 0.00000 2.11126 A70 2.10095 -0.00000 0.00001 -0.00002 -0.00001 2.10094 A71 2.07096 0.00000 -0.00001 0.00003 0.00001 2.07098 A72 2.11154 -0.00001 -0.00000 -0.00002 -0.00003 2.11151 A73 2.07503 0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09661 0.00001 0.00000 0.00002 0.00002 2.09663 A75 2.09271 0.00000 0.00001 0.00001 0.00002 2.09273 A76 2.09784 0.00000 -0.00000 0.00001 0.00000 2.09784 A77 2.09263 -0.00000 -0.00001 -0.00002 -0.00003 2.09261 A78 2.09238 0.00000 0.00002 0.00002 0.00004 2.09242 A79 2.09866 -0.00000 -0.00002 -0.00001 -0.00002 2.09864 A80 2.09214 -0.00000 -0.00000 -0.00001 -0.00001 2.09213 A81 2.08911 -0.00000 -0.00002 -0.00001 -0.00004 2.08907 A82 2.09634 0.00000 0.00002 0.00001 0.00002 2.09636 A83 2.09773 0.00000 0.00001 0.00001 0.00001 2.09775 A84 3.14143 -0.00000 -0.00005 0.00005 -0.00000 3.14142 A85 3.14121 0.00000 -0.00012 0.00022 0.00010 3.14132 D1 0.00655 0.00000 0.00007 0.00016 0.00022 0.00677 D2 3.11238 0.00000 0.00006 -0.00002 0.00003 3.11241 D3 -0.00330 -0.00000 -0.00005 -0.00010 -0.00014 -0.00345 D4 3.13631 -0.00000 0.00014 -0.00003 0.00011 3.13643 D5 -2.79820 -0.00000 0.00033 -0.00022 0.00011 -2.79809 D6 -0.72068 0.00000 0.00036 -0.00020 0.00016 -0.72052 D7 1.40373 -0.00000 0.00029 -0.00020 0.00010 1.40383 D8 3.12293 -0.00000 -0.00034 -0.00008 -0.00042 3.12251 D9 -0.00226 0.00000 0.00006 0.00015 0.00020 -0.00206 D10 -0.98821 0.00000 -0.00014 0.00013 -0.00001 -0.98822 D11 1.10279 0.00000 -0.00018 0.00018 0.00000 1.10279 D12 -3.12471 0.00001 -0.00015 0.00019 0.00003 -3.12467 D13 2.13305 -0.00000 -0.00062 -0.00015 -0.00078 2.13228 D14 -2.05913 -0.00000 -0.00067 -0.00010 -0.00077 -2.05990 D15 -0.00344 -0.00000 -0.00064 -0.00010 -0.00074 -0.00417 D16 -0.00246 -0.00001 0.00006 -0.00043 -0.00036 -0.00283 D17 -3.13824 0.00000 0.00002 0.00001 0.00003 -3.13822 D18 -3.12549 -0.00000 0.00051 -0.00017 0.00034 -3.12515 D19 0.02192 0.00001 0.00046 0.00027 0.00073 0.02265 D20 -0.00787 -0.00000 -0.00007 -0.00017 -0.00024 -0.00810 D21 -3.11148 -0.00000 -0.00006 0.00002 -0.00004 -3.11152 D22 0.00534 0.00000 0.00003 0.00009 0.00012 0.00546 D23 -3.13466 0.00000 -0.00005 0.00002 -0.00003 -3.13469 D24 0.00637 0.00000 -0.00016 0.00018 0.00002 0.00639 D25 -3.13957 -0.00000 0.00000 -0.00014 -0.00014 -3.13971 D26 0.00591 0.00001 -0.00015 0.00050 0.00035 0.00625 D27 3.14141 -0.00000 -0.00010 0.00004 -0.00006 3.14135 D28 -0.00783 -0.00000 0.00020 -0.00042 -0.00023 -0.00805 D29 3.13821 -0.00000 0.00003 -0.00010 -0.00007 3.13814 D30 -0.92655 -0.00000 0.00004 -0.00012 -0.00008 -0.92663 D31 1.24973 -0.00000 0.00005 -0.00011 -0.00006 1.24967 D32 -2.98637 -0.00000 0.00004 -0.00014 -0.00010 -2.98647 D33 -2.99434 0.00000 0.00006 -0.00007 -0.00001 -2.99436 D34 -0.81806 0.00000 0.00007 -0.00006 0.00001 -0.81806 D35 1.22902 0.00000 0.00007 -0.00009 -0.00003 1.22899 D36 1.16778 -0.00000 0.00002 -0.00016 -0.00014 1.16764 D37 -2.93912 -0.00000 0.00003 -0.00015 -0.00012 -2.93924 D38 -0.89204 -0.00000 0.00002 -0.00018 -0.00015 -0.89220 D39 1.14767 0.00000 -0.00004 0.00010 0.00006 1.14773 D40 -0.93872 0.00000 0.00002 0.00004 0.00006 -0.93866 D41 -3.03884 -0.00000 -0.00002 0.00002 -0.00000 -3.03884 D42 -3.08851 -0.00000 -0.00004 0.00005 0.00001 -3.08850 D43 1.10828 -0.00000 0.00002 -0.00001 0.00001 1.10829 D44 -0.99184 -0.00001 -0.00001 -0.00003 -0.00005 -0.99188 D45 -0.97822 0.00001 0.00004 0.00013 0.00017 -0.97805 D46 -3.06461 0.00001 0.00010 0.00007 0.00017 -3.06444 D47 1.11846 0.00000 0.00007 0.00004 0.00011 1.11857 D48 -3.10228 0.00001 -0.00001 0.00009 0.00008 -3.10220 D49 0.04389 0.00000 -0.00005 0.00003 -0.00002 0.04387 D50 1.12369 0.00001 -0.00002 0.00015 0.00013 1.12382 D51 -2.01333 0.00001 -0.00006 0.00009 0.00003 -2.01330 D52 -0.99201 -0.00001 -0.00009 0.00004 -0.00005 -0.99206 D53 2.15416 -0.00001 -0.00013 -0.00002 -0.00015 2.15401 D54 1.12812 0.00000 0.00008 0.00015 0.00023 1.12835 D55 -0.97711 0.00000 0.00009 0.00016 0.00025 -0.97685 D56 -3.06354 0.00000 0.00008 0.00016 0.00024 -3.06331 D57 -1.08211 -0.00000 0.00004 0.00014 0.00018 -1.08193 D58 3.09585 -0.00000 0.00006 0.00015 0.00021 3.09605 D59 1.00941 -0.00000 0.00005 0.00014 0.00019 1.00960 D60 -3.12146 0.00000 0.00010 0.00019 0.00028 -3.12117 D61 1.05650 0.00000 0.00011 0.00020 0.00031 1.05681 D62 -1.02994 0.00000 0.00010 0.00019 0.00029 -1.02964 D63 1.96240 0.00000 0.00006 -0.00017 -0.00011 1.96229 D64 -1.21973 0.00000 0.00005 -0.00037 -0.00032 -1.22006 D65 -2.12990 -0.00000 0.00006 -0.00018 -0.00012 -2.13002 D66 0.97115 -0.00001 0.00005 -0.00039 -0.00033 0.97082 D67 -0.07446 -0.00000 0.00002 -0.00020 -0.00017 -0.07463 D68 3.02659 -0.00001 0.00001 -0.00040 -0.00038 3.02621 D69 -0.00139 0.00000 -0.00000 -0.00001 -0.00001 -0.00140 D70 3.14119 -0.00000 -0.00001 -0.00003 -0.00005 3.14115 D71 3.13582 0.00000 0.00004 0.00005 0.00009 3.13591 D72 -0.00478 0.00000 0.00002 0.00002 0.00005 -0.00473 D73 -3.14156 0.00000 0.00002 0.00003 0.00005 -3.14151 D74 0.00750 0.00000 0.00003 0.00002 0.00005 0.00756 D75 0.00432 -0.00000 -0.00002 -0.00002 -0.00004 0.00428 D76 -3.12981 -0.00000 -0.00001 -0.00003 -0.00004 -3.12985 D77 -3.13874 -0.00000 -0.00002 -0.00004 -0.00006 -3.13880 D78 0.00301 -0.00000 -0.00002 -0.00004 -0.00007 0.00295 D79 0.00188 -0.00000 -0.00001 -0.00001 -0.00002 0.00186 D80 -3.13955 -0.00000 -0.00001 -0.00002 -0.00003 -3.13958 D81 -0.00109 0.00000 0.00001 0.00001 0.00001 -0.00107 D82 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D83 3.13291 0.00000 -0.00001 0.00002 0.00001 3.13292 D84 -0.00734 -0.00000 -0.00001 0.00000 -0.00001 -0.00735 D85 -0.00026 0.00000 0.00002 0.00003 0.00005 -0.00021 D86 -3.13966 -0.00000 -0.00019 -0.00005 -0.00024 -3.13990 D87 3.13960 0.00000 0.00011 0.00011 0.00022 3.13982 D88 0.00020 0.00000 -0.00010 0.00003 -0.00007 0.00013 D89 -3.08725 0.00000 -0.00175 0.00006 -0.00169 -3.08895 D90 0.05489 0.00000 -0.00174 0.00006 -0.00168 0.05322 D91 0.05614 -0.00000 -0.00184 -0.00002 -0.00187 0.05427 D92 -3.08490 -0.00000 -0.00184 -0.00002 -0.00185 -3.08675 D93 -3.14134 -0.00000 0.00001 -0.00000 0.00000 -3.14134 D94 0.00172 -0.00000 -0.00001 -0.00000 -0.00001 0.00171 D95 0.00009 -0.00000 0.00001 0.00000 0.00001 0.00010 D96 -3.14003 -0.00000 -0.00001 0.00000 -0.00001 -3.14004 D97 3.14098 0.00000 -0.00001 0.00001 0.00000 3.14098 D98 -0.00209 0.00000 0.00001 0.00001 0.00001 -0.00208 D99 -0.00193 0.00000 -0.00000 0.00002 0.00002 -0.00192 D100 3.13818 0.00000 0.00001 0.00002 0.00003 3.13821 D101 -3.13892 -0.00000 -0.00009 0.00001 -0.00009 -3.13900 D102 0.00668 -0.00000 -0.00022 0.00002 -0.00020 0.00648 D103 0.00213 -0.00000 -0.00010 0.00000 -0.00010 0.00203 D104 -3.13546 -0.00000 -0.00023 0.00001 -0.00022 -3.13568 D105 3.13946 0.00000 0.00007 -0.00001 0.00006 3.13953 D106 -0.00045 -0.00000 0.00005 -0.00001 0.00004 -0.00041 D107 -0.00159 0.00000 0.00008 -0.00000 0.00008 -0.00152 D108 -3.14150 -0.00000 0.00006 -0.00000 0.00005 -3.14145 D109 -0.00125 0.00000 0.00006 0.00001 0.00006 -0.00119 D110 -3.14087 -0.00000 -0.00001 -0.00000 -0.00002 -3.14089 D111 3.13640 0.00000 0.00018 -0.00000 0.00018 3.13658 D112 -0.00321 -0.00000 0.00011 -0.00001 0.00010 -0.00311 D113 0.00019 -0.00000 -0.00001 -0.00001 -0.00002 0.00018 D114 -3.14058 0.00000 -0.00003 0.00000 -0.00003 -3.14061 D115 3.14008 -0.00000 0.00001 -0.00000 0.00001 3.14009 D116 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D117 -0.00019 -0.00000 0.00001 -0.00001 0.00000 -0.00019 D118 -3.14128 -0.00000 -0.00002 -0.00001 -0.00003 -3.14132 D119 3.13943 0.00000 0.00008 -0.00000 0.00008 3.13951 D120 -0.00166 -0.00000 0.00005 -0.00001 0.00004 -0.00161 D121 0.00072 0.00000 -0.00004 0.00001 -0.00002 0.00069 D122 -3.14138 0.00000 -0.00000 0.00001 0.00001 -3.14137 D123 3.14149 0.00000 -0.00002 0.00001 -0.00001 3.14148 D124 -0.00060 0.00000 0.00002 0.00001 0.00003 -0.00057 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007546 0.000006 NO RMS Displacement 0.001162 0.000004 NO Predicted change in Energy=-4.780460D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763789 -1.781960 2.572070 2 9 0 -3.577360 -1.136439 1.744370 3 9 0 -7.049999 -1.127020 -1.418353 4 8 0 -0.882390 0.272177 -1.281064 5 7 0 -2.120421 2.064548 0.710472 6 7 0 1.551072 -1.021322 0.240973 7 7 0 -1.797376 2.770289 -0.409705 8 7 0 -3.445760 3.818504 0.731765 9 7 0 8.666054 1.001778 -1.655623 10 6 0 -1.573269 -0.218293 -0.146795 11 6 0 -0.893474 -1.576485 0.259551 12 6 0 -1.441599 0.809646 1.013158 13 6 0 -3.058390 -0.467147 -0.481231 14 6 0 -0.817938 -2.547768 -0.932992 15 6 0 0.479478 -1.402761 0.870194 16 6 0 -3.987409 -0.909424 0.465939 17 6 0 -3.547831 -0.260949 -1.777201 18 6 0 2.665542 -0.993230 1.062982 19 6 0 -5.327130 -1.138728 0.185863 20 6 0 -4.884969 -0.477032 -2.110670 21 6 0 -3.103575 2.706040 1.371188 22 6 0 2.425789 -1.374908 2.361903 23 6 0 -5.752398 -0.912519 -1.117542 24 6 0 3.960363 -0.571725 0.497939 25 6 0 -2.623434 3.807105 -0.350212 26 6 0 5.140886 -0.581551 1.263909 27 6 0 4.030711 -0.145676 -0.840819 28 6 0 6.350525 -0.178482 0.716488 29 6 0 5.235649 0.259362 -1.399650 30 6 0 6.407114 0.246358 -0.623320 31 6 0 7.652753 0.662810 -1.192706 32 1 0 -1.533380 -2.017747 1.028045 33 1 0 -0.382914 1.023572 1.172671 34 1 0 -1.872239 0.422233 1.935386 35 1 0 -0.168548 -2.146271 -1.711903 36 1 0 -1.810892 -2.718764 -1.355660 37 1 0 -0.415180 -3.509554 -0.604438 38 1 0 -1.070990 1.229833 -1.348614 39 1 0 -2.850956 0.071020 -2.536937 40 1 0 -6.007338 -1.479732 0.956520 41 1 0 -5.251147 -0.313926 -3.117629 42 1 0 -3.525653 2.337450 2.295279 43 1 0 3.115307 -1.437511 3.190579 44 1 0 -2.624764 4.575757 -1.110564 45 1 0 5.121312 -0.909641 2.297272 46 1 0 3.125246 -0.135892 -1.435145 47 1 0 7.252733 -0.191666 1.317899 48 1 0 5.275999 0.586456 -2.432864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466247 0.000000 3 F 8.798164 4.697033 0.000000 4 O 4.666479 4.289559 6.325820 0.000000 5 N 5.155564 3.665780 6.246498 2.951530 0.000000 6 N 2.575345 5.345491 8.760306 3.148249 4.819013 7 N 6.014442 4.803219 6.617888 2.799470 1.362800 8 N 7.243772 5.059067 6.486274 4.816512 2.198486 9 N 9.384476 12.885385 15.861349 9.583600 11.093959 10 C 3.911409 2.904459 5.695368 1.415783 2.499129 11 C 2.852453 3.098640 6.396888 2.406485 3.868572 12 C 3.743042 2.980502 6.412259 2.421785 1.458492 13 C 5.065613 2.381299 4.152899 2.433374 2.951173 14 C 3.920942 4.095672 6.410357 2.842076 5.066645 15 C 1.766638 4.158491 7.874420 3.047624 4.336729 16 C 5.269818 1.361639 3.602410 3.753578 3.519937 17 C 6.310285 3.628886 3.625470 2.763141 3.692418 18 C 2.552667 6.281610 10.028293 4.436623 5.690317 19 C 6.573205 2.343212 2.354129 4.888583 4.562804 20 C 7.452473 4.123832 2.364137 4.155743 4.696935 21 C 6.044896 3.889523 6.168318 4.229869 1.347090 22 C 1.723980 6.039538 10.205015 5.189233 5.935074 23 C 7.538558 3.601593 1.349172 5.014701 5.039427 24 C 3.998096 7.660924 11.189664 5.227741 6.631066 25 C 7.158956 5.453061 6.714238 4.048880 2.101089 26 C 4.723478 8.749089 12.494388 6.594360 7.748207 27 C 4.999802 8.096146 11.139063 4.950452 6.717739 28 C 6.101307 10.026820 13.602621 7.517204 8.762884 29 C 6.319738 9.460563 12.363638 6.119201 7.862764 30 C 6.794977 10.354121 13.550355 7.319164 8.820639 31 C 8.222424 11.746453 14.813012 8.544534 10.054943 32 H 2.777876 2.338307 6.100109 3.316553 4.136496 33 H 3.338301 3.898330 7.469168 2.614361 2.077544 34 H 3.494635 2.318056 6.360577 3.368660 2.063785 35 H 4.399364 4.958385 6.962715 2.558141 5.235332 36 H 4.788908 3.903120 5.475931 3.132636 5.219653 37 H 3.803256 4.598691 7.096460 3.870091 5.975571 38 H 5.273431 4.631165 6.427143 0.978385 2.457212 39 H 6.527011 4.507240 4.507604 2.343701 3.879884 40 H 6.967747 2.577470 2.617550 5.860125 5.265985 41 H 8.408761 5.207411 2.604713 4.775200 5.487526 42 H 5.953609 3.517681 6.181798 4.903307 2.135596 43 H 2.455776 6.853756 11.165666 6.237003 6.769653 44 H 8.091023 6.456568 7.224895 4.646045 3.142722 45 H 4.452467 8.719176 12.727683 7.088414 7.987892 46 H 4.933943 7.485676 10.223415 4.031303 6.079689 47 H 6.797674 10.879586 14.592124 8.552776 9.659994 48 H 7.142745 9.939800 12.485810 6.273051 8.171435 6 7 8 9 10 6 N 0.000000 7 N 5.100177 0.000000 8 N 6.973746 2.262494 0.000000 9 N 7.636293 10.684723 12.662134 0.000000 10 C 3.249111 3.008483 4.535838 10.421558 0.000000 11 C 2.506863 4.489921 5.986908 10.084638 1.572235 12 C 3.592324 2.448518 3.626165 10.455810 1.555469 13 C 4.698493 3.475092 4.470819 11.874323 1.542518 14 C 3.052939 5.432758 7.085640 10.152220 2.571980 15 C 1.299896 4.923063 6.533626 8.898404 2.578953 16 C 5.544178 4.370731 4.766273 12.971656 2.584797 17 C 5.536244 3.757997 4.790330 12.279586 2.561042 18 C 1.385110 6.020840 7.785275 6.883097 4.475668 19 C 6.879425 5.300404 5.330264 14.275225 3.879347 20 C 6.873798 4.792871 5.348120 13.639068 3.858900 21 C 6.069297 2.209494 1.327979 12.271523 3.632883 22 C 2.321313 6.534492 8.006496 7.792950 4.860430 23 C 7.429541 5.450350 5.578808 14.554925 4.346197 24 C 2.464315 6.718960 8.612749 5.408999 5.582264 25 C 6.410125 1.326988 1.359053 11.705832 4.165100 26 C 3.758531 7.885131 9.663031 4.843285 6.870364 27 C 2.843526 6.531103 8.607286 4.844271 5.647259 28 C 4.896043 8.737954 10.580328 3.518750 7.970781 29 C 4.231772 7.533139 9.621709 3.519146 6.939680 30 C 5.092657 8.586589 10.567669 2.595982 8.008089 31 C 6.490165 9.713881 11.697820 1.164462 9.326829 32 H 3.335595 5.006207 6.148724 10.970327 2.149389 33 H 2.964786 2.748752 4.169781 9.480694 2.167986 34 H 4.083375 3.319401 3.931836 11.148401 2.198893 35 H 2.834842 5.340540 7.231195 9.378890 2.853051 36 H 4.090641 5.569984 7.054503 11.121997 2.787503 37 H 3.282098 6.433104 8.041785 10.194406 3.518950 38 H 3.803905 1.944786 4.082736 9.744552 1.947749 39 H 5.318632 3.594608 5.008178 11.588121 2.725613 40 H 7.606032 6.136207 5.889271 15.109257 4.740201 41 H 7.619108 5.364119 5.929101 14.055498 4.728826 42 H 6.424536 3.239017 2.155106 12.885317 4.038236 43 H 3.364554 7.402843 8.758943 7.761868 5.882797 44 H 7.112774 2.106060 2.154447 11.855505 5.001741 45 H 4.121583 8.290829 9.909636 5.643058 7.160225 46 H 2.464017 5.807720 7.969371 5.660695 4.872645 47 H 5.861487 9.677926 11.440401 3.501945 8.946750 48 H 4.858954 7.674304 9.824974 3.502723 7.265412 11 12 13 14 15 11 C 0.000000 12 C 2.561637 0.000000 13 C 2.542882 2.545075 0.000000 14 C 1.539888 3.930480 3.090744 0.000000 15 C 1.512634 2.933551 3.901056 2.499161 0.000000 16 C 3.171750 3.120224 1.398505 3.832326 4.512192 17 C 3.595080 3.656293 1.400573 3.659856 4.952943 18 C 3.694900 4.485694 5.951870 4.305244 2.232433 19 C 4.455823 4.424695 2.458295 4.854899 5.852753 20 C 4.770616 4.823964 2.447766 4.713344 6.206433 21 C 4.945736 2.546893 3.674590 6.175426 5.474625 22 C 3.934212 4.641991 6.243690 4.770083 2.452366 23 C 5.093759 5.107712 2.803735 5.201634 6.559551 24 C 4.962470 5.599538 7.087496 5.365116 3.598021 25 C 5.687496 3.498610 4.298323 6.632032 6.185479 26 C 6.197752 6.732564 8.383718 6.648305 4.749539 27 C 5.244582 5.856283 7.105491 5.411833 4.137522 28 C 7.391801 7.860128 9.489233 7.727946 5.999306 29 C 6.609798 7.121102 8.376299 6.689070 5.525939 30 C 7.576332 8.037267 9.493421 7.752703 6.331433 31 C 8.953295 9.359201 10.794053 9.062442 7.744547 32 H 1.093057 2.828921 2.647250 2.153705 2.110621 33 H 2.802634 1.091798 3.480777 4.168637 2.592741 34 H 2.785907 1.089057 2.835134 4.261461 3.161615 35 H 2.176420 4.217115 3.561629 1.090691 2.764049 36 H 2.180679 4.265835 2.718576 1.092632 3.454284 37 H 2.170714 4.725002 4.032119 1.093250 2.722780 38 H 3.239310 2.427319 2.753517 3.808812 3.775925 39 H 3.790297 3.890376 2.135083 3.682913 4.987220 40 H 5.162047 5.107879 3.433475 5.625019 6.487847 41 H 5.655857 5.730486 3.432529 5.423655 7.066000 42 H 5.137260 2.884667 3.974054 6.451264 5.662254 43 H 4.967954 5.527773 7.248334 5.805767 3.511836 44 H 6.536411 4.482596 5.100487 7.351242 7.021567 45 H 6.385502 6.904831 8.650052 6.956490 4.881223 46 H 4.593192 5.267286 6.265543 4.649516 3.730902 47 H 8.330577 8.757106 10.470531 8.703646 6.895228 48 H 7.070348 7.553212 8.624442 7.014916 6.154168 16 17 18 19 20 16 C 0.000000 17 C 2.376010 0.000000 18 C 6.680212 6.870871 0.000000 19 C 1.387759 2.791061 8.041972 0.000000 20 C 2.762515 1.394931 8.206628 2.430517 0.000000 21 C 3.830434 4.348878 6.860198 4.596894 5.042682 22 C 6.703764 7.352361 1.374902 8.055971 8.617266 23 C 2.371205 2.391613 8.696144 1.389565 1.388663 24 C 7.955007 7.851484 1.474280 9.310016 9.222456 25 C 4.977166 4.409066 7.281044 5.662033 5.154375 26 C 9.168970 9.211130 2.517375 10.538120 10.579058 27 C 8.159729 7.637041 2.491284 9.466225 9.011752 28 C 10.366770 10.207973 3.789851 11.729077 11.589576 29 C 9.482155 8.806973 3.773458 10.772223 10.172253 30 C 10.515152 10.034427 4.287138 11.843383 11.412565 31 C 11.862394 11.253801 5.718642 13.176621 12.622851 32 H 2.750745 3.874758 4.322245 3.984279 4.843396 33 H 4.150702 4.513140 3.656857 5.485855 5.770671 34 H 2.899401 4.130090 4.832813 4.175368 5.124040 35 H 4.566890 3.870175 4.130563 5.588168 5.018964 36 H 3.365881 3.038998 5.372686 4.151715 3.878834 37 H 4.546120 4.662865 4.313122 5.511138 5.607490 38 H 4.046545 2.922475 4.971868 5.106803 4.247418 39 H 3.357091 1.083068 6.672615 3.874090 2.149250 40 H 2.155467 3.873995 8.687167 1.082995 3.416544 41 H 3.846247 2.168143 8.978470 3.405751 1.083816 42 H 3.755249 4.830865 7.137429 4.447332 5.401984 43 H 7.625688 8.394078 2.219537 8.966177 9.645216 44 H 5.867655 4.968921 7.982810 6.452817 5.624892 45 H 9.290994 9.600841 2.749775 10.662104 10.942703 46 H 7.402859 6.683007 2.680857 8.664641 8.045884 47 H 11.295211 11.235507 4.663669 12.666151 12.615876 48 H 9.820970 8.888642 4.640133 11.057140 10.221550 21 22 23 24 25 21 C 0.000000 22 C 6.943308 0.000000 23 C 5.128744 8.899612 0.000000 24 C 7.836168 2.544480 9.852089 0.000000 25 C 2.099070 7.726802 5.714374 7.952351 0.000000 26 C 8.876424 3.034264 11.155469 1.407281 9.063683 27 C 7.995205 3.787376 9.817019 1.406677 7.755180 28 C 9.906014 4.420676 12.263084 2.432134 9.876977 29 C 9.121756 4.971461 11.053962 2.432674 8.686367 30 C 10.024037 5.233642 12.224606 2.813019 9.711040 31 C 11.244863 6.641437 13.497607 4.244538 10.779443 32 H 4.989732 4.226989 4.860575 5.705541 6.084135 33 H 3.205013 3.880179 6.150194 4.675926 3.884219 34 H 2.655237 4.678106 5.114447 6.088797 4.152783 35 H 6.454825 4.890959 5.749330 4.940699 6.582048 36 H 6.207675 5.794452 4.342199 6.430628 6.652677 37 H 7.054374 4.628930 5.957665 5.384371 7.646863 38 H 3.702420 5.725388 5.153509 5.654191 3.170050 39 H 4.720232 7.343935 3.376448 7.484494 4.334959 40 H 5.111211 8.550071 2.165285 10.019473 6.411630 41 H 5.820802 9.491380 2.147071 9.899026 5.616616 42 H 1.080719 7.014678 5.212297 8.230077 3.157928 43 H 7.691145 1.079842 9.872777 2.951951 8.542619 44 H 3.143913 8.542630 6.316908 8.511624 1.081186 45 H 9.032140 2.736146 11.397304 2.167853 9.446583 46 H 7.399344 4.054870 8.917207 2.150392 7.054900 47 H 10.754193 5.078326 13.250828 3.414159 10.784778 48 H 9.443554 5.912735 11.207255 3.414951 8.781290 26 27 28 29 30 26 C 0.000000 27 C 2.419164 0.000000 28 C 1.387574 2.794247 0.000000 29 C 2.794756 1.388604 2.431603 0.000000 30 C 2.418760 2.418323 1.406690 1.405414 0.000000 31 C 3.727313 3.727822 2.459388 2.459266 1.431519 32 H 6.831113 6.160878 8.101600 7.543121 8.420488 33 H 5.753009 4.990128 6.855088 6.226484 7.066409 34 H 7.116346 6.547875 8.334292 7.853092 8.667503 35 H 6.284416 4.732330 7.229632 5.923674 7.081597 36 H 7.730267 6.403918 8.795200 7.650157 8.767205 37 H 6.552388 5.580099 7.656085 6.838783 7.787870 38 H 6.978093 5.308223 7.831148 6.381074 7.577289 39 H 8.873658 7.090918 9.762903 8.168358 9.455397 40 H 11.188571 10.284580 12.428501 11.618121 12.633048 41 H 11.281128 9.558508 12.219558 10.642039 11.935265 42 H 9.202890 8.549835 10.313166 9.733004 10.561759 43 H 2.923644 4.331163 4.262970 5.333425 5.311989 44 H 9.619837 8.164560 10.319725 8.972231 10.027758 45 H 1.084373 3.408910 2.131768 3.879029 3.394035 46 H 3.397986 1.083138 3.877340 2.147390 3.402328 47 H 2.148214 3.878608 1.084366 3.414253 2.162236 48 H 3.879256 2.149736 3.414403 1.084504 2.160911 31 32 33 34 35 31 C 0.000000 32 H 9.823551 0.000000 33 H 8.384337 3.254859 0.000000 34 H 10.028375 2.625184 1.778042 0.000000 35 H 8.326659 3.063755 4.291227 4.775195 0.000000 36 H 10.050978 2.500097 4.736734 4.549791 1.775373 37 H 9.101990 2.478076 4.869126 4.902313 1.773653 38 H 8.743541 4.050813 2.621616 3.475468 3.513469 39 H 10.605898 4.336825 4.556290 4.591613 3.576643 40 H 13.993132 4.506759 6.160146 4.655609 6.454163 41 H 13.083195 5.823351 6.625351 6.123064 5.582685 42 H 11.829084 4.954066 3.586549 2.555652 6.887047 43 H 6.649281 5.159799 4.729316 5.468983 5.943095 44 H 10.997512 7.017055 4.780907 5.205369 7.181941 45 H 4.589198 6.864675 5.941257 7.128436 6.751692 46 H 4.603805 5.595666 4.522416 6.053663 3.868759 47 H 2.682029 8.978550 7.733111 9.166422 8.250793 48 H 2.681936 8.070155 6.724155 8.378896 6.134385 36 37 38 39 40 36 H 0.000000 37 H 1.771354 0.000000 38 H 4.017328 4.842074 0.000000 39 H 3.203130 4.742159 2.433771 0.000000 40 H 4.948892 6.150529 6.084647 4.956998 0.000000 41 H 4.552268 6.317812 4.794405 2.499261 4.304605 42 H 6.468002 7.229859 4.531020 5.379799 4.745726 43 H 6.824759 5.582102 6.726372 8.406926 9.392309 44 H 7.343875 8.397064 3.696767 4.730577 7.237651 45 H 8.041908 6.769949 7.497628 9.374877 11.223612 46 H 5.571624 4.960472 4.413738 6.080440 9.535725 47 H 9.781791 8.573252 8.855242 10.817268 13.327385 48 H 7.893597 7.246376 6.470997 8.143949 11.961219 41 42 43 44 45 41 H 0.000000 42 H 6.269506 0.000000 43 H 10.538193 7.691180 0.000000 44 H 5.902135 4.173894 9.359895 0.000000 45 H 11.715969 9.236536 2.258472 10.084871 0.000000 46 H 8.545549 8.016729 4.805376 7.440941 4.302778 47 H 13.267851 11.114194 4.709284 11.233464 2.453083 48 H 10.587748 10.143491 6.355166 8.949026 4.963508 46 47 48 46 H 0.000000 47 H 4.961704 0.000000 48 H 2.478502 4.310588 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690310 0.0620987 0.0589431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3589503975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000011 -0.000079 -0.000001 Rot= 1.000000 -0.000023 -0.000005 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3401 3186. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319844 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 -0.000006705 0.000010417 -0.000014283 2 9 -0.000000545 -0.000002640 -0.000002436 3 9 0.000009295 0.000001099 0.000003841 4 8 0.000011396 -0.000000712 -0.000002122 5 7 0.000001302 -0.000021842 -0.000010932 6 7 0.000017200 0.000010704 -0.000008297 7 7 0.000001932 0.000000289 0.000003677 8 7 -0.000014102 -0.000018418 -0.000011319 9 7 0.000002017 0.000005043 0.000000690 10 6 -0.000002375 0.000005313 0.000005359 11 6 -0.000000209 -0.000005444 -0.000007323 12 6 -0.000002858 -0.000001025 0.000006862 13 6 -0.000001437 0.000003551 -0.000015070 14 6 0.000001813 -0.000003122 -0.000012337 15 6 -0.000006771 -0.000017816 0.000031772 16 6 -0.000018353 -0.000005839 0.000009210 17 6 0.000001191 0.000000775 0.000003315 18 6 -0.000023329 -0.000004057 -0.000010830 19 6 0.000022070 -0.000000715 0.000016649 20 6 -0.000004737 0.000000030 0.000005183 21 6 0.000012340 0.000019131 0.000019227 22 6 0.000011239 -0.000007947 0.000003380 23 6 -0.000011746 0.000004307 -0.000021351 24 6 0.000009448 0.000002982 0.000002591 25 6 -0.000001172 0.000015942 0.000023079 26 6 0.000006283 -0.000001536 0.000002260 27 6 0.000000353 0.000006541 -0.000016207 28 6 -0.000001894 -0.000003677 0.000010000 29 6 -0.000003400 0.000001092 0.000001207 30 6 -0.000000356 0.000004859 -0.000006423 31 6 -0.000007772 -0.000001699 0.000000002 32 1 0.000001658 0.000000700 -0.000003483 33 1 0.000000342 -0.000002228 0.000002210 34 1 0.000001130 -0.000002004 -0.000000696 35 1 -0.000000052 0.000002626 -0.000001903 36 1 0.000002999 0.000001667 -0.000000598 37 1 -0.000001154 0.000003009 -0.000003359 38 1 -0.000005118 0.000001375 0.000000575 39 1 0.000000633 0.000002610 0.000002183 40 1 -0.000003671 -0.000002732 -0.000002884 41 1 -0.000001948 0.000003399 -0.000000859 42 1 0.000001680 -0.000002797 0.000002522 43 1 0.000000963 -0.000004326 -0.000002973 44 1 0.000000068 -0.000000917 0.000004949 45 1 0.000000349 -0.000001931 -0.000003606 46 1 0.000002228 0.000002093 0.000001498 47 1 0.000001036 -0.000000688 -0.000000654 48 1 -0.000001262 0.000004560 -0.000002298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031772 RMS 0.000008266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014127 RMS 0.000003826 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -3.58D-08 DEPred=-4.78D-08 R= 7.49D-01 Trust test= 7.49D-01 RLast= 4.18D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00241 0.00360 0.00396 0.00590 Eigenvalues --- 0.00729 0.00959 0.01254 0.01356 0.01462 Eigenvalues --- 0.01710 0.01737 0.01795 0.02000 0.02017 Eigenvalues --- 0.02079 0.02083 0.02087 0.02115 0.02127 Eigenvalues --- 0.02130 0.02136 0.02142 0.02162 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02394 0.02422 0.02445 0.02900 0.03751 Eigenvalues --- 0.04126 0.04808 0.04956 0.05192 0.05450 Eigenvalues --- 0.05514 0.05627 0.05681 0.05886 0.06372 Eigenvalues --- 0.07430 0.08074 0.08161 0.09390 0.12869 Eigenvalues --- 0.14779 0.15651 0.15985 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16028 0.16105 0.16135 0.16239 0.17201 Eigenvalues --- 0.17833 0.18970 0.19587 0.20704 0.21968 Eigenvalues --- 0.22411 0.22732 0.23466 0.23629 0.23931 Eigenvalues --- 0.24292 0.24560 0.24824 0.24998 0.25016 Eigenvalues --- 0.25068 0.25378 0.25712 0.25755 0.26163 Eigenvalues --- 0.26692 0.27201 0.27883 0.28553 0.30108 Eigenvalues --- 0.31057 0.31691 0.33018 0.33823 0.34428 Eigenvalues --- 0.34520 0.34632 0.34676 0.34801 0.35055 Eigenvalues --- 0.35316 0.35436 0.35455 0.35528 0.35574 Eigenvalues --- 0.35633 0.35636 0.35769 0.35923 0.36089 Eigenvalues --- 0.36381 0.40519 0.40796 0.41119 0.41378 Eigenvalues --- 0.41913 0.42459 0.43626 0.44486 0.45167 Eigenvalues --- 0.45676 0.46153 0.46566 0.46985 0.47082 Eigenvalues --- 0.47452 0.47936 0.48272 0.50150 0.51130 Eigenvalues --- 0.51384 0.52694 0.53967 0.55086 0.60556 Eigenvalues --- 0.62069 0.65885 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.55579864D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73348 0.60531 -0.58263 0.24385 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044503 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33846 -0.00001 -0.00002 -0.00007 -0.00009 3.33837 R2 3.25785 0.00000 0.00001 0.00001 0.00002 3.25787 R3 2.57313 -0.00000 -0.00000 -0.00001 -0.00001 2.57312 R4 2.54956 -0.00001 0.00000 -0.00001 -0.00001 2.54956 R5 2.67544 0.00001 0.00002 0.00001 0.00003 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84889 R7 2.57532 0.00000 0.00001 -0.00000 0.00001 2.57533 R8 2.75615 -0.00000 0.00001 -0.00001 -0.00001 2.75614 R9 2.54563 0.00001 -0.00000 0.00001 0.00000 2.54563 R10 2.45645 0.00001 0.00001 0.00002 0.00003 2.45648 R11 2.61748 -0.00001 -0.00001 -0.00003 -0.00004 2.61744 R12 2.50764 0.00001 0.00000 0.00001 0.00001 2.50766 R13 2.50952 -0.00000 -0.00000 -0.00001 -0.00001 2.50951 R14 2.56824 -0.00001 -0.00001 -0.00002 -0.00002 2.56821 R15 2.20051 0.00000 -0.00000 -0.00000 -0.00000 2.20051 R16 2.97109 0.00000 -0.00002 0.00003 0.00001 2.97111 R17 2.93941 0.00000 0.00000 -0.00001 -0.00001 2.93940 R18 2.91494 0.00001 0.00001 0.00000 0.00001 2.91495 R19 2.90997 0.00000 0.00000 0.00001 0.00002 2.90998 R20 2.85846 0.00000 0.00001 0.00001 0.00002 2.85848 R21 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R22 2.06320 0.00000 0.00000 -0.00000 0.00000 2.06320 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.64279 0.00001 0.00001 0.00003 0.00004 2.64283 R25 2.64670 -0.00000 -0.00001 -0.00002 -0.00002 2.64668 R26 2.06111 -0.00000 -0.00000 -0.00000 -0.00001 2.06110 R27 2.06478 -0.00000 -0.00000 -0.00000 -0.00001 2.06477 R28 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R29 2.62248 -0.00001 -0.00000 -0.00002 -0.00003 2.62246 R30 2.63604 0.00000 0.00001 0.00001 0.00002 2.63605 R31 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59819 0.00000 0.00000 0.00001 0.00001 2.59820 R33 2.78598 0.00001 0.00000 0.00002 0.00002 2.78601 R34 2.62590 0.00001 0.00000 0.00002 0.00003 2.62592 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62419 -0.00001 -0.00001 -0.00002 -0.00002 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65938 0.00000 -0.00000 0.00000 -0.00000 2.65938 R41 2.65823 0.00001 -0.00000 0.00002 0.00001 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 0.00000 2.04315 R43 2.62213 -0.00001 -0.00000 -0.00002 -0.00002 2.62212 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.62408 -0.00001 0.00000 -0.00001 -0.00001 2.62407 R46 2.04683 -0.00000 0.00000 -0.00001 -0.00001 2.04683 R47 2.65826 0.00001 0.00000 0.00002 0.00002 2.65827 R48 2.04915 0.00000 0.00000 0.00000 0.00001 2.04916 R49 2.65585 0.00000 -0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 0.00000 0.00000 0.00001 0.00001 2.04942 R51 2.70518 -0.00001 0.00000 -0.00001 -0.00000 2.70518 A1 1.55782 0.00000 0.00001 0.00001 0.00002 1.55784 A2 1.87584 -0.00000 -0.00000 -0.00003 -0.00003 1.87581 A3 2.10114 0.00001 0.00001 0.00003 0.00004 2.10118 A4 1.90662 -0.00001 0.00000 -0.00001 -0.00001 1.90662 A5 2.27526 -0.00001 -0.00001 -0.00002 -0.00003 2.27523 A6 1.96273 -0.00000 -0.00000 -0.00001 -0.00001 1.96272 A7 1.79282 -0.00000 0.00000 -0.00001 -0.00000 1.79282 A8 1.79302 0.00000 0.00002 -0.00001 0.00001 1.79302 A9 1.87060 -0.00000 -0.00002 -0.00000 -0.00002 1.87059 A10 1.90413 0.00000 0.00001 -0.00004 -0.00003 1.90410 A11 1.93052 0.00000 0.00005 -0.00006 -0.00001 1.93051 A12 1.91936 -0.00000 -0.00004 0.00006 0.00002 1.91939 A13 1.91023 0.00000 -0.00000 0.00003 0.00002 1.91026 A14 1.92815 0.00000 -0.00000 0.00002 0.00001 1.92817 A15 1.94543 0.00000 0.00001 -0.00001 0.00000 1.94544 A16 1.97966 -0.00001 -0.00002 0.00001 -0.00001 1.97965 A17 1.85180 -0.00000 -0.00000 0.00001 0.00001 1.85181 A18 1.91830 0.00000 0.00001 -0.00000 0.00000 1.91830 A19 1.89501 0.00000 0.00001 0.00001 0.00002 1.89503 A20 1.86911 0.00000 0.00000 -0.00002 -0.00002 1.86908 A21 1.95460 0.00000 0.00004 -0.00005 -0.00000 1.95459 A22 1.88919 -0.00000 0.00001 0.00000 0.00001 1.88920 A23 1.87316 -0.00000 -0.00002 -0.00000 -0.00002 1.87314 A24 1.89708 -0.00000 -0.00000 0.00000 0.00000 1.89708 A25 1.94221 -0.00000 -0.00002 0.00003 0.00000 1.94221 A26 1.90648 0.00000 -0.00000 0.00001 0.00001 1.90649 A27 2.14570 -0.00000 -0.00003 0.00001 -0.00002 2.14568 A28 2.10985 0.00000 0.00002 -0.00002 0.00000 2.10985 A29 2.02763 0.00000 0.00000 0.00001 0.00001 2.02764 A30 1.92845 -0.00000 -0.00001 -0.00000 -0.00001 1.92844 A31 1.93233 -0.00000 0.00000 -0.00000 -0.00000 1.93233 A32 1.91796 -0.00000 -0.00000 -0.00001 -0.00001 1.91795 A33 1.89909 0.00000 0.00000 0.00001 0.00001 1.89911 A34 1.89560 0.00000 0.00001 0.00001 0.00001 1.89561 A35 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97864 0.00000 0.00000 0.00001 0.00001 1.97865 A37 2.10635 0.00001 0.00002 0.00004 0.00006 2.10641 A38 2.19757 -0.00001 -0.00001 -0.00006 -0.00007 2.19750 A39 2.08124 0.00000 -0.00001 0.00002 0.00001 2.08125 A40 2.04054 0.00000 0.00001 0.00000 0.00001 2.04055 A41 2.16141 -0.00000 -0.00000 -0.00002 -0.00002 2.16138 A42 2.13338 0.00000 -0.00000 0.00000 -0.00000 2.13338 A43 2.05935 -0.00000 -0.00001 -0.00001 -0.00002 2.05934 A44 2.09042 0.00000 0.00001 0.00001 0.00002 2.09044 A45 1.99844 0.00000 0.00001 0.00001 0.00002 1.99846 A46 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 A47 2.20757 -0.00001 -0.00001 -0.00002 -0.00003 2.20754 A48 2.04638 0.00000 -0.00000 0.00001 0.00000 2.04638 A49 2.11152 0.00000 0.00001 0.00002 0.00003 2.11154 A50 2.12529 -0.00001 -0.00000 -0.00003 -0.00003 2.12526 A51 2.06733 -0.00000 -0.00000 -0.00001 -0.00001 2.06733 A52 2.12076 0.00000 0.00000 0.00000 0.00001 2.12077 A53 2.09509 -0.00000 -0.00000 0.00000 0.00000 2.09509 A54 1.92924 0.00000 -0.00001 0.00001 0.00000 1.92925 A55 2.14363 -0.00000 0.00001 -0.00000 0.00001 2.14364 A56 2.21029 -0.00000 0.00000 -0.00001 -0.00001 2.21029 A57 1.92711 -0.00000 -0.00001 -0.00002 -0.00003 1.92708 A58 2.10405 0.00000 0.00002 0.00001 0.00003 2.10408 A59 2.25202 0.00000 -0.00001 0.00001 -0.00000 2.25202 A60 2.06872 -0.00000 -0.00000 -0.00002 -0.00002 2.06870 A61 2.08424 0.00000 0.00000 0.00001 0.00001 2.08425 A62 2.13023 0.00000 0.00000 0.00001 0.00001 2.13024 A63 2.12486 -0.00000 -0.00001 -0.00001 -0.00002 2.12484 A64 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A65 2.06937 0.00000 0.00001 0.00001 0.00002 2.06939 A66 2.00304 0.00000 -0.00001 0.00001 0.00000 2.00304 A67 2.12317 -0.00000 0.00000 -0.00002 -0.00002 2.12316 A68 2.15696 0.00000 0.00001 0.00000 0.00001 2.15698 A69 2.11126 -0.00000 -0.00000 -0.00001 -0.00001 2.11126 A70 2.10094 0.00000 -0.00002 0.00001 -0.00001 2.10093 A71 2.07098 0.00000 0.00002 0.00000 0.00002 2.07100 A72 2.11151 -0.00000 -0.00001 -0.00001 -0.00002 2.11149 A73 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09663 0.00000 0.00001 0.00001 0.00001 2.09665 A75 2.09273 -0.00000 -0.00000 -0.00000 -0.00001 2.09273 A76 2.09784 0.00000 0.00001 0.00000 0.00001 2.09785 A77 2.09261 0.00000 -0.00000 0.00000 -0.00000 2.09260 A78 2.09242 -0.00000 0.00001 -0.00000 0.00000 2.09242 A79 2.09864 0.00000 -0.00000 -0.00000 -0.00000 2.09863 A80 2.09213 0.00000 -0.00000 0.00001 0.00000 2.09213 A81 2.08907 0.00001 -0.00000 0.00001 0.00001 2.08908 A82 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09636 A83 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A84 3.14142 -0.00000 -0.00000 -0.00003 -0.00003 3.14139 A85 3.14132 -0.00000 -0.00002 -0.00003 -0.00005 3.14126 D1 0.00677 -0.00001 -0.00015 0.00001 -0.00015 0.00663 D2 3.11241 -0.00000 0.00003 -0.00014 -0.00011 3.11231 D3 -0.00345 0.00000 0.00008 0.00007 0.00015 -0.00330 D4 3.13643 0.00000 -0.00005 0.00004 -0.00001 3.13642 D5 -2.79809 -0.00000 -0.00000 -0.00025 -0.00025 -2.79834 D6 -0.72052 -0.00001 -0.00005 -0.00020 -0.00025 -0.72077 D7 1.40383 -0.00000 -0.00002 -0.00024 -0.00026 1.40357 D8 3.12251 -0.00000 -0.00005 0.00002 -0.00003 3.12248 D9 -0.00206 -0.00000 -0.00005 -0.00004 -0.00009 -0.00215 D10 -0.98822 -0.00000 -0.00006 0.00021 0.00015 -0.98807 D11 1.10279 -0.00000 -0.00004 0.00019 0.00015 1.10294 D12 -3.12467 -0.00000 -0.00005 0.00021 0.00016 -3.12451 D13 2.13228 0.00000 -0.00007 0.00029 0.00023 2.13251 D14 -2.05990 0.00000 -0.00004 0.00027 0.00023 -2.05966 D15 -0.00417 0.00000 -0.00005 0.00029 0.00024 -0.00393 D16 -0.00283 0.00001 0.00006 0.00018 0.00024 -0.00259 D17 -3.13822 0.00000 0.00004 -0.00002 0.00002 -3.13819 D18 -3.12515 0.00001 0.00006 0.00010 0.00016 -3.12499 D19 0.02265 -0.00000 0.00004 -0.00009 -0.00005 0.02260 D20 -0.00810 0.00000 0.00019 -0.00008 0.00010 -0.00800 D21 -3.11152 0.00000 -0.00001 0.00007 0.00006 -3.11146 D22 0.00546 -0.00000 -0.00013 0.00014 0.00002 0.00548 D23 -3.13469 -0.00000 -0.00004 0.00003 -0.00001 -3.13470 D24 0.00639 -0.00000 0.00002 -0.00010 -0.00008 0.00631 D25 -3.13971 0.00000 0.00002 0.00007 0.00008 -3.13962 D26 0.00625 -0.00001 -0.00004 -0.00022 -0.00026 0.00599 D27 3.14135 -0.00000 -0.00002 -0.00002 -0.00004 3.14131 D28 -0.00805 0.00001 0.00001 0.00020 0.00022 -0.00784 D29 3.13814 0.00000 0.00002 0.00003 0.00005 3.13819 D30 -0.92663 0.00000 0.00014 0.00005 0.00018 -0.92645 D31 1.24967 0.00000 0.00013 0.00005 0.00018 1.24985 D32 -2.98647 -0.00000 0.00012 0.00003 0.00015 -2.98632 D33 -2.99436 0.00000 0.00015 0.00007 0.00022 -2.99414 D34 -0.81806 0.00000 0.00015 0.00007 0.00022 -0.81784 D35 1.22899 -0.00000 0.00013 0.00005 0.00019 1.22918 D36 1.16764 0.00000 0.00018 -0.00001 0.00017 1.16781 D37 -2.93924 0.00000 0.00018 -0.00001 0.00017 -2.93907 D38 -0.89220 -0.00000 0.00016 -0.00002 0.00014 -0.89205 D39 1.14773 0.00000 0.00006 0.00005 0.00011 1.14784 D40 -0.93866 0.00000 0.00002 0.00008 0.00010 -0.93856 D41 -3.03884 0.00000 0.00004 0.00004 0.00008 -3.03876 D42 -3.08850 -0.00000 0.00002 0.00006 0.00008 -3.08842 D43 1.10829 -0.00000 -0.00001 0.00008 0.00007 1.10837 D44 -0.99188 -0.00000 0.00001 0.00005 0.00006 -0.99183 D45 -0.97805 0.00000 -0.00001 0.00014 0.00013 -0.97792 D46 -3.06444 -0.00000 -0.00004 0.00017 0.00012 -3.06432 D47 1.11857 0.00000 -0.00002 0.00013 0.00011 1.11868 D48 -3.10220 -0.00000 0.00001 0.00008 0.00009 -3.10212 D49 0.04387 -0.00000 0.00001 0.00005 0.00006 0.04394 D50 1.12382 -0.00000 0.00000 0.00010 0.00010 1.12392 D51 -2.01330 -0.00000 0.00001 0.00008 0.00008 -2.01322 D52 -0.99206 0.00000 0.00006 -0.00001 0.00005 -0.99201 D53 2.15401 0.00000 0.00006 -0.00003 0.00003 2.15404 D54 1.12835 -0.00000 -0.00002 0.00006 0.00004 1.12839 D55 -0.97685 -0.00000 -0.00002 0.00005 0.00004 -0.97682 D56 -3.06331 -0.00000 -0.00002 0.00006 0.00004 -3.06326 D57 -1.08193 0.00000 0.00000 0.00004 0.00005 -1.08188 D58 3.09605 0.00000 0.00000 0.00004 0.00004 3.09610 D59 1.00960 0.00000 0.00000 0.00005 0.00005 1.00965 D60 -3.12117 0.00000 -0.00001 0.00007 0.00006 -3.12111 D61 1.05681 -0.00000 -0.00001 0.00007 0.00006 1.05687 D62 -1.02964 0.00000 -0.00001 0.00008 0.00007 -1.02958 D63 1.96229 -0.00001 -0.00018 -0.00014 -0.00032 1.96197 D64 -1.22006 -0.00000 0.00003 -0.00030 -0.00027 -1.22033 D65 -2.13002 -0.00000 -0.00018 -0.00014 -0.00032 -2.13034 D66 0.97082 0.00000 0.00003 -0.00030 -0.00027 0.97055 D67 -0.07463 -0.00000 -0.00016 -0.00015 -0.00031 -0.07494 D68 3.02621 0.00000 0.00005 -0.00031 -0.00026 3.02595 D69 -0.00140 -0.00000 0.00002 -0.00004 -0.00002 -0.00142 D70 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14114 D71 3.13591 0.00000 0.00002 -0.00002 0.00000 3.13591 D72 -0.00473 0.00000 -0.00000 0.00002 0.00002 -0.00471 D73 -3.14151 0.00000 -0.00001 0.00002 0.00001 -3.14149 D74 0.00756 0.00000 0.00000 0.00001 0.00001 0.00757 D75 0.00428 -0.00000 -0.00000 -0.00000 -0.00001 0.00427 D76 -3.12985 -0.00000 0.00001 -0.00001 -0.00001 -3.12985 D77 -3.13880 -0.00000 -0.00001 0.00001 0.00000 -3.13880 D78 0.00295 -0.00000 -0.00001 0.00001 -0.00001 0.00294 D79 0.00186 -0.00000 0.00001 -0.00002 -0.00002 0.00184 D80 -3.13958 -0.00000 0.00001 -0.00003 -0.00002 -3.13960 D81 -0.00107 -0.00000 0.00001 -0.00001 -0.00000 -0.00108 D82 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D83 3.13292 -0.00000 -0.00000 0.00000 -0.00000 3.13292 D84 -0.00735 0.00000 -0.00001 0.00001 -0.00000 -0.00735 D85 -0.00021 -0.00000 0.00001 -0.00013 -0.00013 -0.00034 D86 -3.13990 -0.00000 0.00014 -0.00010 0.00004 -3.13986 D87 3.13982 -0.00000 -0.00009 -0.00001 -0.00010 3.13972 D88 0.00013 0.00000 0.00005 0.00002 0.00008 0.00020 D89 -3.08895 0.00000 0.00070 0.00005 0.00075 -3.08820 D90 0.05322 0.00000 0.00072 0.00001 0.00073 0.05394 D91 0.05427 0.00000 0.00080 -0.00008 0.00071 0.05499 D92 -3.08675 0.00000 0.00081 -0.00012 0.00070 -3.08605 D93 -3.14134 -0.00000 0.00001 -0.00002 -0.00001 -3.14135 D94 0.00171 0.00000 -0.00001 0.00001 0.00000 0.00171 D95 0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00009 D96 -3.14004 0.00000 -0.00000 0.00001 0.00001 -3.14003 D97 3.14098 0.00000 -0.00001 0.00003 0.00002 3.14100 D98 -0.00208 0.00000 -0.00000 0.00001 0.00001 -0.00207 D99 -0.00192 0.00000 -0.00001 0.00002 0.00002 -0.00190 D100 3.13821 -0.00000 0.00001 -0.00000 0.00000 3.13821 D101 -3.13900 -0.00000 0.00005 -0.00002 0.00003 -3.13897 D102 0.00648 -0.00000 0.00010 -0.00002 0.00009 0.00656 D103 0.00203 0.00000 0.00004 0.00001 0.00005 0.00207 D104 -3.13568 0.00000 0.00009 0.00002 0.00010 -3.13558 D105 3.13953 0.00000 -0.00004 0.00002 -0.00002 3.13951 D106 -0.00041 0.00000 -0.00003 0.00002 -0.00001 -0.00042 D107 -0.00152 -0.00000 -0.00002 -0.00001 -0.00003 -0.00155 D108 -3.14145 -0.00000 -0.00002 -0.00001 -0.00003 -3.14148 D109 -0.00119 -0.00000 -0.00002 -0.00000 -0.00002 -0.00122 D110 -3.14089 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13658 -0.00000 -0.00007 -0.00001 -0.00008 3.13650 D112 -0.00311 -0.00000 -0.00005 -0.00000 -0.00005 -0.00317 D113 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14061 -0.00000 0.00001 0.00000 0.00001 -3.14060 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00070 0.00000 0.00000 0.00000 0.00001 -0.00069 D117 -0.00019 0.00000 -0.00000 -0.00001 -0.00001 -0.00020 D118 -3.14132 0.00000 0.00001 0.00001 0.00001 -3.14130 D119 3.13951 -0.00000 -0.00003 -0.00001 -0.00004 3.13948 D120 -0.00161 0.00000 -0.00002 0.00000 -0.00002 -0.00163 D121 0.00069 0.00000 0.00001 0.00001 0.00002 0.00071 D122 -3.14137 -0.00000 0.00001 -0.00001 -0.00000 -3.14137 D123 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D124 -0.00057 -0.00000 -0.00000 -0.00001 -0.00001 -0.00058 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002698 0.000006 NO RMS Displacement 0.000445 0.000004 NO Predicted change in Energy=-1.690660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763670 -1.781333 2.572183 2 9 0 -3.577288 -1.136218 1.744475 3 9 0 -7.050053 -1.127148 -1.418089 4 8 0 -0.882473 0.272187 -1.281230 5 7 0 -2.120546 2.064564 0.710317 6 7 0 1.551132 -1.021270 0.240980 7 7 0 -1.797893 2.770225 -0.410031 8 7 0 -3.446153 3.818318 0.731726 9 7 0 8.666301 1.001400 -1.655406 10 6 0 -1.573278 -0.218261 -0.146888 11 6 0 -0.893395 -1.576417 0.259455 12 6 0 -1.441549 0.809755 1.012983 13 6 0 -3.058418 -0.467160 -0.481244 14 6 0 -0.817658 -2.547644 -0.933132 15 6 0 0.479493 -1.402581 0.870233 16 6 0 -3.987397 -0.909335 0.466045 17 6 0 -3.547912 -0.261095 -1.777201 18 6 0 2.665545 -0.993069 1.063027 19 6 0 -5.327114 -1.138669 0.186045 20 6 0 -4.885074 -0.477210 -2.110589 21 6 0 -3.103516 2.706078 1.371289 22 6 0 2.425745 -1.374538 2.362006 23 6 0 -5.752443 -0.912593 -1.117379 24 6 0 3.960426 -0.571707 0.497983 25 6 0 -2.624066 3.806952 -0.350416 26 6 0 5.141047 -0.582292 1.263791 27 6 0 4.030715 -0.145057 -0.840595 28 6 0 6.350728 -0.179325 0.716409 29 6 0 5.235703 0.259873 -1.399384 30 6 0 6.407262 0.246147 -0.623209 31 6 0 7.652952 0.662485 -1.192561 32 1 0 -1.533309 -2.017765 1.027891 33 1 0 -0.382863 1.023793 1.172340 34 1 0 -1.872038 0.422362 1.935289 35 1 0 -0.168201 -2.146060 -1.711936 36 1 0 -1.810551 -2.718681 -1.355919 37 1 0 -0.414884 -3.509417 -0.604568 38 1 0 -1.071311 1.229789 -1.348922 39 1 0 -2.851056 0.070794 -2.536991 40 1 0 -6.007314 -1.479604 0.956743 41 1 0 -5.251305 -0.314207 -3.117547 42 1 0 -3.525272 2.337572 2.295561 43 1 0 3.115230 -1.436982 3.190723 44 1 0 -2.625742 4.575476 -1.110897 45 1 0 5.121503 -0.910951 2.296975 46 1 0 3.125173 -0.134722 -1.434790 47 1 0 7.253023 -0.193094 1.317681 48 1 0 5.276021 0.587448 -2.432451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466004 0.000000 3 F 8.797982 4.697019 0.000000 4 O 4.666425 4.289583 6.325813 0.000000 5 N 5.155208 3.665594 6.246373 2.951559 0.000000 6 N 2.575325 5.345503 8.760371 3.148427 4.819115 7 N 6.014307 4.802961 6.617468 2.799496 1.362807 8 N 7.243340 5.058683 6.485941 4.816585 2.198487 9 N 9.384440 12.885422 15.861615 9.583886 11.094280 10 C 3.911249 2.904472 5.695357 1.415797 2.499119 11 C 2.852466 3.098765 6.396909 2.406484 3.868580 12 C 3.742704 2.980481 6.412255 2.421767 1.458489 13 C 5.065453 2.381321 4.152880 2.433382 2.951109 14 C 3.921105 4.096006 6.410596 2.841975 5.066646 15 C 1.766591 4.158452 7.874411 3.047719 4.336688 16 C 5.269614 1.361634 3.602398 3.753601 3.519784 17 C 6.310150 3.628898 3.625466 2.763139 3.692399 18 C 2.552654 6.281546 10.028298 4.436761 5.690359 19 C 6.572999 2.343203 2.354124 4.888583 4.562636 20 C 7.452341 4.123847 2.364130 4.155748 4.696886 21 C 6.044347 3.889340 6.168420 4.229978 1.347091 22 C 1.723993 6.039416 10.204953 5.189334 5.935003 23 C 7.538388 3.601599 1.349167 5.014694 5.039307 24 C 3.998094 7.660910 11.189750 5.227947 6.631231 25 C 7.158719 5.452717 6.713764 4.048966 2.101096 26 C 4.723454 8.749129 12.494490 6.594700 7.748736 27 C 4.999804 8.096092 11.139184 4.950523 6.717571 28 C 6.101274 10.026867 13.602771 7.517555 8.763421 29 C 6.319727 9.460536 12.363817 6.119330 7.862706 30 C 6.794949 10.354134 13.550538 7.319420 8.820909 31 C 8.222393 11.746480 14.813237 8.544804 10.055249 32 H 2.777921 2.338476 6.100040 3.316551 4.136557 33 H 3.338087 3.898376 7.469156 2.614293 2.077550 34 H 3.494118 2.318073 6.360658 3.368648 2.063768 35 H 4.399441 4.958673 6.963076 2.558048 5.235295 36 H 4.789072 3.903587 5.476242 3.132443 5.219661 37 H 3.803552 4.599008 7.096654 3.870019 5.975573 38 H 5.273431 4.631092 6.426919 0.978388 2.457276 39 H 6.526888 4.507243 4.507614 2.343675 3.879919 40 H 6.967561 2.577491 2.617510 5.860144 5.265816 41 H 8.408651 5.207427 2.604712 4.775208 5.487509 42 H 5.952892 3.517615 6.182197 4.903431 2.135600 43 H 2.455811 6.853604 11.165578 6.237087 6.769533 44 H 8.090872 6.456163 7.224183 4.646105 3.142726 45 H 4.452417 8.719230 12.727735 7.088801 7.988645 46 H 4.933950 7.485567 10.223523 4.031177 6.079137 47 H 6.797646 10.879673 14.592289 8.553194 9.660730 48 H 7.142745 9.939760 12.486027 6.273098 8.171173 6 7 8 9 10 6 N 0.000000 7 N 5.100512 0.000000 8 N 6.973902 2.262492 0.000000 9 N 7.636302 10.685461 12.662740 0.000000 10 C 3.249185 3.008446 4.535813 10.421717 0.000000 11 C 2.506838 4.489947 5.986884 10.084623 1.572241 12 C 3.592323 2.448549 3.626154 10.455892 1.555465 13 C 4.698574 3.474861 4.470677 11.874526 1.542526 14 C 3.052789 5.432700 7.085634 10.151989 2.571996 15 C 1.299911 4.923197 6.533580 8.898416 2.578956 16 C 5.544230 4.370423 4.765945 12.971798 2.584810 17 C 5.536350 3.757741 4.790269 12.279891 2.561041 18 C 1.385089 6.021176 7.785374 6.883086 4.475694 19 C 6.879468 5.300015 5.329869 14.275382 3.879341 20 C 6.873909 4.792537 5.347972 13.639401 3.858907 21 C 6.069306 2.209494 1.327975 12.271732 3.632940 22 C 2.321314 6.534705 8.006419 7.792896 4.860423 23 C 7.429613 5.449950 5.578501 14.555172 4.346190 24 C 2.464317 6.719467 8.613035 5.408975 5.582353 25 C 6.410441 1.326996 1.359040 11.706687 4.165084 26 C 3.758502 7.886060 9.663771 4.843265 6.870567 27 C 2.843569 6.531228 8.607212 4.844269 5.647241 28 C 4.896021 8.738921 10.581128 3.518736 7.970989 29 C 4.231806 7.533404 9.621788 3.519150 6.939710 30 C 5.092658 8.587257 10.568161 2.595978 8.008219 31 C 6.490167 9.714597 11.698389 1.164460 9.326975 32 H 3.335567 5.006243 6.148703 10.970300 2.149399 33 H 2.964802 2.748861 4.169803 9.480719 2.167983 34 H 4.083240 3.319410 3.931783 11.148317 2.198891 35 H 2.834631 5.340479 7.231200 9.378599 2.853072 36 H 4.090501 5.569825 7.054488 11.121742 2.787499 37 H 3.281927 6.433076 8.041765 10.194100 3.518956 38 H 3.804243 1.944835 4.082824 9.745111 1.947743 39 H 5.318739 3.594446 5.008252 11.588475 2.725593 40 H 7.606083 6.135824 5.888816 15.109391 4.740218 41 H 7.619238 5.363807 5.929017 14.055904 4.728837 42 H 6.424407 3.239020 2.155098 12.885262 4.038332 43 H 3.364551 7.403026 8.758801 7.761769 5.882775 44 H 7.113186 2.106058 2.154443 11.856676 5.001691 45 H 4.121509 8.291983 9.910637 5.643049 7.160474 46 H 2.464098 5.807360 7.968855 5.660702 4.872485 47 H 5.861461 9.679119 11.441466 3.501917 8.947021 48 H 4.859013 7.674306 9.824809 3.502736 7.265388 11 12 13 14 15 11 C 0.000000 12 C 2.561658 0.000000 13 C 2.542914 2.545091 0.000000 14 C 1.539897 3.930487 3.090893 0.000000 15 C 1.512643 2.933463 3.901066 2.499179 0.000000 16 C 3.171834 3.120217 1.398527 3.832623 4.512179 17 C 3.595066 3.656310 1.400561 3.659924 4.952967 18 C 3.694871 4.485632 5.951899 4.305120 2.232418 19 C 4.455882 4.424681 2.458289 4.855200 5.852730 20 C 4.770626 4.823986 2.447762 4.713488 6.206463 21 C 4.945763 2.546872 3.674691 6.175524 5.474494 22 C 3.934229 4.641870 6.243673 4.770092 2.452360 23 C 5.093789 5.107713 2.803720 5.201869 6.559551 24 C 4.962450 5.599553 7.087594 5.364933 3.598030 25 C 5.687515 3.498627 4.298117 6.632010 6.185571 26 C 6.197698 6.732850 8.383891 6.647951 4.749510 27 C 5.244593 5.856030 7.105540 5.411812 4.137569 28 C 7.391751 7.860396 9.489428 7.727592 5.999285 29 C 6.609807 7.120926 8.376396 6.689000 5.525979 30 C 7.576306 8.037326 9.493579 7.752470 6.331439 31 C 8.953271 9.359276 10.794235 9.062200 7.744555 32 H 1.093056 2.829047 2.647229 2.153727 2.110611 33 H 2.802693 1.091799 3.480787 4.168600 2.592723 34 H 2.785907 1.089056 2.835204 4.261513 3.161401 35 H 2.176415 4.217041 3.561834 1.090688 2.764030 36 H 2.180683 4.265878 2.718745 1.092629 3.454298 37 H 2.170714 4.725014 4.032221 1.093247 2.722813 38 H 3.239339 2.427365 2.753378 3.808703 3.776111 39 H 3.790231 3.890384 2.135062 3.682836 4.987240 40 H 5.162146 5.107889 3.433487 5.625377 6.487841 41 H 5.655855 5.730516 3.432527 5.423756 7.066045 42 H 5.137296 2.884637 3.974307 6.451431 5.662018 43 H 4.967982 5.527623 7.248298 5.805804 3.511833 44 H 6.536412 4.482615 5.100182 7.351164 7.021718 45 H 6.385400 6.905297 8.650235 6.956005 4.881143 46 H 4.593238 5.266743 6.265506 4.649707 3.730981 47 H 8.330519 8.757519 10.470772 8.703216 6.895200 48 H 7.070386 7.552893 8.624516 7.014961 6.154236 16 17 18 19 20 16 C 0.000000 17 C 2.376029 0.000000 18 C 6.680197 6.870933 0.000000 19 C 1.387745 2.791063 8.041946 0.000000 20 C 2.762535 1.394939 8.206692 2.430526 0.000000 21 C 3.830395 4.349091 6.860085 4.596877 5.042890 22 C 6.703691 7.352371 1.374907 8.055884 8.617272 23 C 2.371209 2.391604 8.696158 1.389579 1.388651 24 C 7.955055 7.851629 1.474292 9.310057 9.222605 25 C 4.976811 4.408879 7.281346 5.661575 5.154067 26 C 9.169070 9.211341 2.517371 10.538192 10.579252 27 C 8.159752 7.637165 2.491303 9.466268 9.011909 28 C 10.366891 10.208224 3.789842 11.729179 11.589819 29 C 9.482218 8.807159 3.773466 10.772308 10.172474 30 C 10.515253 10.034663 4.287131 11.843487 11.412817 31 C 11.862517 11.254073 5.718633 13.176753 12.623144 32 H 2.750788 3.874668 4.322222 3.984279 4.843315 33 H 4.150723 4.513121 3.656839 5.485859 5.770662 34 H 2.899455 4.130163 4.832592 4.175432 5.124134 35 H 4.567204 3.870375 4.130365 5.588520 5.019251 36 H 3.366295 3.039018 5.372566 4.152145 3.878970 37 H 4.546371 4.662888 4.312995 5.511399 5.607582 38 H 4.046420 2.922278 4.972191 5.106621 4.247207 39 H 3.357104 1.083069 6.672692 3.874092 2.149269 40 H 2.155471 3.873999 8.687145 1.082997 3.416539 41 H 3.846268 2.168155 8.978561 3.405761 1.083818 42 H 3.755408 4.831249 7.137123 4.447577 5.402426 43 H 7.625588 8.394071 2.219542 8.966062 9.645203 44 H 5.867198 4.968579 7.983255 6.452204 5.624376 45 H 9.291091 9.601041 2.749746 10.662152 10.942867 46 H 7.402828 6.683059 2.680878 8.664651 8.045997 47 H 11.295368 11.235796 4.663665 12.666277 12.616147 48 H 9.821026 8.888823 4.640150 11.057237 10.221788 21 22 23 24 25 21 C 0.000000 22 C 6.943030 0.000000 23 C 5.128846 8.899566 0.000000 24 C 7.836186 2.544478 9.852178 0.000000 25 C 2.099063 7.726944 5.713937 7.952859 0.000000 26 C 8.876809 3.034237 11.155590 1.407281 9.064662 27 C 7.994914 3.787375 9.817123 1.406685 7.755305 28 C 9.906419 4.420635 12.263246 2.432122 9.878028 29 C 9.121575 4.971440 11.054119 2.432665 8.686661 30 C 10.024179 5.233603 12.224782 2.812998 9.711777 31 C 11.245052 6.641393 13.497819 4.244516 10.780258 32 H 4.989806 4.227021 4.860523 5.705524 6.084144 33 H 3.204936 3.880151 6.150187 4.675953 3.884296 34 H 2.655182 4.677806 5.114532 6.088650 4.152763 35 H 6.454889 4.890890 5.749670 4.940434 6.582049 36 H 6.207852 5.794470 4.342507 6.430445 6.652573 37 H 7.054441 4.628979 5.957852 5.384153 7.646852 38 H 3.702544 5.725636 5.153290 5.654629 3.170147 39 H 4.720499 7.343962 3.376446 7.484662 4.334918 40 H 5.111147 8.549987 2.165281 10.019510 6.411139 41 H 5.821063 9.491412 2.147062 9.899210 5.616347 42 H 1.080719 7.014184 5.212678 8.229876 3.157917 43 H 7.690779 1.079843 9.872707 2.951932 8.542717 44 H 3.143910 8.542906 6.316265 8.512320 1.081187 45 H 9.032759 2.736102 11.397391 2.167847 9.447811 46 H 7.398702 4.054874 8.917281 2.150399 7.054531 47 H 10.754812 5.078291 13.251013 3.414154 10.786093 48 H 9.443181 5.912722 11.207433 3.414949 8.781313 26 27 28 29 30 26 C 0.000000 27 C 2.419184 0.000000 28 C 1.387565 2.794261 0.000000 29 C 2.794763 1.388600 2.431616 0.000000 30 C 2.418756 2.418320 1.406698 1.405413 0.000000 31 C 3.727305 3.727814 2.459389 2.459261 1.431518 32 H 6.831051 6.160896 8.101538 7.543130 8.420456 33 H 5.753386 4.989768 6.855407 6.226204 7.066436 34 H 7.116431 6.547518 8.334361 7.852798 8.667396 35 H 6.283982 4.732245 7.229200 5.923544 7.081291 36 H 7.729926 6.403866 8.794848 7.650057 8.766956 37 H 6.551885 5.580142 7.655586 6.838744 7.787573 38 H 6.978775 5.308415 7.831849 6.381357 7.577814 39 H 8.873904 7.091060 9.763196 8.168573 9.455673 40 H 11.188628 10.284623 12.428583 11.618199 12.633137 41 H 11.281355 9.558714 12.219844 10.642321 11.935573 42 H 9.203002 8.549378 10.313286 9.732633 10.561652 43 H 2.923610 4.331132 4.262907 5.333367 5.311917 44 H 9.621056 8.164859 10.321056 8.972735 10.028763 45 H 1.084374 3.408923 2.131774 3.879038 3.394043 46 H 3.398000 1.083135 3.877351 2.147393 3.402327 47 H 2.148214 3.878625 1.084368 3.414265 2.162244 48 H 3.879268 2.149734 3.414419 1.084509 2.160914 31 32 33 34 35 31 C 0.000000 32 H 9.823519 0.000000 33 H 8.384367 3.255067 0.000000 34 H 10.028286 2.625325 1.778047 0.000000 35 H 8.326350 3.063761 4.291048 4.775155 0.000000 36 H 10.050714 2.500139 4.736718 4.549943 1.775376 37 H 9.101675 2.478068 4.869129 4.902353 1.773657 38 H 8.744086 4.050838 2.621671 3.475506 3.513366 39 H 10.606214 4.336695 4.556240 4.591663 3.576712 40 H 13.993245 4.506817 6.160189 4.655700 6.454553 41 H 13.083552 5.823252 6.625338 6.123164 5.582954 42 H 11.829015 4.954176 3.586416 2.555584 6.887155 43 H 6.649199 5.159851 4.729264 5.468648 5.943044 44 H 10.998623 7.017026 4.781018 5.205351 7.181908 45 H 4.589204 6.864556 5.941892 7.128686 6.751135 46 H 4.603802 5.595722 4.521681 6.053090 3.868928 47 H 2.682028 8.978476 7.733608 9.166622 8.250286 48 H 2.681932 8.070197 6.723681 8.378494 6.134391 36 37 38 39 40 36 H 0.000000 37 H 1.771349 0.000000 38 H 4.017081 4.842007 0.000000 39 H 3.202928 4.742057 2.433571 0.000000 40 H 4.949397 6.150862 6.084490 4.957002 0.000000 41 H 4.552320 6.317863 4.794195 2.499293 4.304595 42 H 6.468327 7.229975 4.531154 5.380186 4.745924 43 H 6.824809 5.582197 6.726602 8.406941 9.392193 44 H 7.343657 8.397009 3.696828 4.730399 7.237000 45 H 8.041449 6.769237 7.498419 9.375114 11.223643 46 H 5.571754 4.960831 4.413586 6.080493 9.535746 47 H 9.781365 8.572622 8.856067 10.817604 13.327488 48 H 7.893600 7.246507 6.471110 8.144154 11.961312 41 42 43 44 45 41 H 0.000000 42 H 6.269997 0.000000 43 H 10.538207 7.690569 0.000000 44 H 5.901630 4.173886 9.360147 0.000000 45 H 11.716156 9.236863 2.258456 10.086342 0.000000 46 H 8.545717 8.015995 4.805346 7.440692 4.302782 47 H 13.268163 11.114503 4.709233 11.235090 2.453103 48 H 10.588056 10.142968 6.355110 8.949231 4.963522 46 47 48 46 H 0.000000 47 H 4.961719 0.000000 48 H 2.478508 4.310601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690543 0.0620963 0.0589419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3623859598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000038 0.000035 0.000035 Rot= 1.000000 0.000023 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2323 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3160 594. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319845 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002187 -0.000006098 -0.000004755 2 9 0.000002715 -0.000002459 -0.000002401 3 9 0.000005752 0.000001491 0.000001864 4 8 0.000008408 0.000000875 0.000001774 5 7 0.000008161 -0.000003894 -0.000003575 6 7 0.000006445 0.000006690 -0.000008711 7 7 -0.000000222 -0.000001295 0.000007856 8 7 0.000004991 0.000004720 0.000012668 9 7 0.000006124 0.000004883 -0.000002799 10 6 -0.000001089 0.000006828 -0.000005371 11 6 0.000000082 -0.000003561 -0.000001470 12 6 -0.000000635 0.000000498 0.000008210 13 6 -0.000001113 -0.000001663 0.000004959 14 6 0.000000608 0.000002221 -0.000004024 15 6 -0.000005251 -0.000004966 0.000008603 16 6 -0.000006531 -0.000002544 -0.000002504 17 6 -0.000001249 0.000000659 -0.000000791 18 6 -0.000005167 -0.000010138 -0.000006343 19 6 0.000011208 -0.000000746 0.000007428 20 6 0.000001285 0.000002086 0.000000942 21 6 -0.000011414 -0.000002586 0.000001792 22 6 0.000001862 0.000004435 0.000000262 23 6 -0.000011011 0.000000313 -0.000008301 24 6 0.000001655 0.000000037 -0.000000196 25 6 -0.000006821 -0.000002203 0.000002848 26 6 -0.000000301 -0.000002303 0.000002905 27 6 0.000000275 0.000002792 -0.000003327 28 6 0.000005802 -0.000000042 0.000002538 29 6 -0.000001942 0.000003478 -0.000004000 30 6 0.000000370 0.000001658 -0.000002323 31 6 -0.000010323 0.000000401 0.000004555 32 1 -0.000001531 0.000000618 -0.000004103 33 1 0.000000528 -0.000004199 0.000001898 34 1 0.000002026 -0.000002140 0.000000620 35 1 0.000000157 0.000001810 -0.000003200 36 1 0.000000784 0.000002263 -0.000001568 37 1 -0.000000092 0.000001803 -0.000003254 38 1 -0.000002876 -0.000000267 0.000001333 39 1 -0.000001992 0.000002207 0.000000889 40 1 -0.000001681 -0.000002097 -0.000002110 41 1 -0.000000929 0.000003280 -0.000000059 42 1 0.000001328 -0.000004057 0.000002347 43 1 -0.000001551 -0.000003350 -0.000001566 44 1 0.000000370 0.000000241 0.000006399 45 1 0.000001334 -0.000000761 -0.000004706 46 1 0.000000378 0.000002097 0.000000172 47 1 -0.000000488 -0.000000709 -0.000001921 48 1 -0.000000628 0.000003695 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012668 RMS 0.000004133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008223 RMS 0.000001936 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= -1.44D-08 DEPred=-1.69D-08 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.97D-03 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00241 0.00311 0.00402 0.00538 Eigenvalues --- 0.00722 0.00961 0.01248 0.01391 0.01463 Eigenvalues --- 0.01738 0.01741 0.01839 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02188 Eigenvalues --- 0.02197 0.02227 0.02234 0.02241 0.02323 Eigenvalues --- 0.02413 0.02438 0.02469 0.02901 0.03760 Eigenvalues --- 0.04562 0.04819 0.05044 0.05313 0.05512 Eigenvalues --- 0.05623 0.05699 0.05880 0.06041 0.06580 Eigenvalues --- 0.07377 0.08108 0.08256 0.09392 0.12828 Eigenvalues --- 0.14688 0.15332 0.15984 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16006 Eigenvalues --- 0.16024 0.16111 0.16121 0.16314 0.17148 Eigenvalues --- 0.17812 0.18977 0.19229 0.20200 0.21973 Eigenvalues --- 0.22392 0.22717 0.23402 0.23682 0.23884 Eigenvalues --- 0.24286 0.24405 0.24896 0.24999 0.25021 Eigenvalues --- 0.25134 0.25414 0.25681 0.25740 0.26199 Eigenvalues --- 0.26678 0.27211 0.28090 0.28553 0.30177 Eigenvalues --- 0.31056 0.31819 0.33229 0.33923 0.34427 Eigenvalues --- 0.34519 0.34636 0.34674 0.34785 0.35050 Eigenvalues --- 0.35291 0.35436 0.35454 0.35532 0.35624 Eigenvalues --- 0.35637 0.35653 0.35715 0.35926 0.36106 Eigenvalues --- 0.36480 0.40685 0.40895 0.41156 0.41491 Eigenvalues --- 0.42020 0.42470 0.43738 0.44492 0.45140 Eigenvalues --- 0.45655 0.46152 0.46550 0.46971 0.47091 Eigenvalues --- 0.47507 0.47883 0.48130 0.49480 0.51188 Eigenvalues --- 0.51430 0.52777 0.54019 0.54890 0.60676 Eigenvalues --- 0.62449 0.65392 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.93046553D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16135 0.06412 -0.32758 0.10212 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017089 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 3.33837 -0.00000 -0.00004 0.00000 -0.00003 3.33834 R2 3.25787 -0.00000 0.00001 -0.00001 0.00000 3.25788 R3 2.57312 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54956 -0.00001 -0.00000 -0.00001 -0.00001 2.54955 R5 2.67547 0.00000 0.00001 0.00000 0.00001 2.67548 R6 1.84889 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57533 -0.00000 0.00000 -0.00001 -0.00000 2.57533 R8 2.75614 -0.00000 -0.00000 0.00000 -0.00000 2.75614 R9 2.54563 0.00001 0.00000 0.00001 0.00001 2.54564 R10 2.45648 0.00001 0.00001 0.00001 0.00002 2.45649 R11 2.61744 -0.00000 -0.00002 0.00000 -0.00001 2.61743 R12 2.50766 0.00000 0.00001 -0.00000 0.00000 2.50766 R13 2.50951 -0.00000 -0.00001 0.00001 -0.00000 2.50951 R14 2.56821 0.00000 -0.00001 0.00001 -0.00000 2.56821 R15 2.20051 0.00001 -0.00000 0.00001 0.00000 2.20051 R16 2.97111 -0.00000 0.00001 -0.00001 -0.00000 2.97110 R17 2.93940 0.00000 -0.00000 0.00000 -0.00000 2.93940 R18 2.91495 0.00000 0.00000 0.00001 0.00001 2.91496 R19 2.90998 -0.00000 0.00001 -0.00001 -0.00000 2.90998 R20 2.85848 -0.00000 0.00001 -0.00000 0.00000 2.85848 R21 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.64283 -0.00000 0.00002 -0.00001 0.00001 2.64284 R25 2.64668 0.00000 -0.00001 0.00001 -0.00000 2.64667 R26 2.06110 0.00000 -0.00000 0.00000 -0.00000 2.06110 R27 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R28 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R29 2.62246 -0.00001 -0.00001 -0.00001 -0.00001 2.62244 R30 2.63605 0.00000 0.00001 -0.00000 0.00001 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00001 2.59820 R33 2.78601 0.00000 0.00001 0.00000 0.00001 2.78602 R34 2.62592 0.00001 0.00001 0.00001 0.00002 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00000 -0.00001 0.00000 -0.00001 2.62416 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65938 0.00000 -0.00000 0.00001 0.00000 2.65938 R41 2.65825 0.00000 0.00000 0.00000 0.00001 2.65825 R42 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 0.00000 -0.00001 0.00001 -0.00000 2.62212 R44 2.04917 -0.00000 0.00000 -0.00001 -0.00001 2.04917 R45 2.62407 -0.00000 -0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 R47 2.65827 0.00000 0.00001 0.00000 0.00001 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 0.00000 -0.00000 0.00000 0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04943 R51 2.70518 -0.00000 0.00000 -0.00001 -0.00001 2.70517 A1 1.55784 -0.00000 0.00001 -0.00000 0.00000 1.55784 A2 1.87581 -0.00000 -0.00001 -0.00001 -0.00002 1.87580 A3 2.10118 0.00000 0.00001 0.00002 0.00003 2.10121 A4 1.90662 -0.00000 0.00000 -0.00001 -0.00000 1.90661 A5 2.27523 -0.00000 -0.00001 -0.00001 -0.00002 2.27521 A6 1.96272 -0.00000 -0.00000 -0.00001 -0.00001 1.96271 A7 1.79282 0.00000 -0.00001 0.00002 0.00001 1.79282 A8 1.79302 -0.00000 -0.00000 0.00001 0.00001 1.79303 A9 1.87059 -0.00000 -0.00001 -0.00000 -0.00001 1.87057 A10 1.90410 0.00000 -0.00002 0.00002 0.00000 1.90411 A11 1.93051 0.00000 -0.00002 0.00006 0.00004 1.93055 A12 1.91939 -0.00000 0.00003 -0.00005 -0.00002 1.91936 A13 1.91026 -0.00000 0.00001 -0.00003 -0.00002 1.91024 A14 1.92817 0.00000 0.00001 -0.00000 0.00000 1.92817 A15 1.94544 0.00000 -0.00001 0.00001 0.00001 1.94544 A16 1.97965 -0.00000 0.00001 -0.00002 -0.00001 1.97964 A17 1.85181 -0.00000 0.00001 -0.00002 -0.00001 1.85179 A18 1.91830 0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89503 -0.00000 0.00000 0.00000 0.00001 1.89504 A20 1.86908 0.00000 -0.00001 0.00003 0.00001 1.86910 A21 1.95459 0.00000 -0.00001 0.00001 0.00000 1.95459 A22 1.88920 0.00000 0.00000 0.00001 0.00002 1.88922 A23 1.87314 -0.00000 -0.00001 0.00000 -0.00000 1.87314 A24 1.89708 -0.00000 0.00000 -0.00001 -0.00001 1.89707 A25 1.94221 0.00000 0.00000 -0.00000 0.00000 1.94221 A26 1.90649 -0.00000 0.00001 -0.00001 -0.00001 1.90648 A27 2.14568 -0.00000 -0.00001 -0.00002 -0.00002 2.14566 A28 2.10985 0.00001 -0.00000 0.00002 0.00002 2.10987 A29 2.02764 -0.00000 0.00001 -0.00001 0.00000 2.02764 A30 1.92844 0.00000 -0.00001 0.00001 0.00000 1.92844 A31 1.93233 -0.00000 -0.00000 -0.00001 -0.00001 1.93232 A32 1.91795 -0.00000 -0.00000 -0.00001 -0.00001 1.91794 A33 1.89911 0.00000 0.00000 0.00000 0.00001 1.89911 A34 1.89561 0.00000 0.00001 0.00000 0.00001 1.89562 A35 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A36 1.97865 0.00000 0.00000 0.00001 0.00001 1.97866 A37 2.10641 0.00000 0.00002 0.00000 0.00003 2.10644 A38 2.19750 -0.00001 -0.00003 -0.00001 -0.00003 2.19747 A39 2.08125 -0.00000 0.00001 -0.00002 -0.00001 2.08124 A40 2.04055 0.00000 0.00000 0.00001 0.00001 2.04056 A41 2.16138 0.00000 -0.00001 0.00001 -0.00000 2.16138 A42 2.13338 0.00000 -0.00000 0.00000 0.00000 2.13338 A43 2.05934 0.00000 -0.00001 0.00001 0.00000 2.05934 A44 2.09044 -0.00000 0.00001 -0.00001 -0.00000 2.09044 A45 1.99846 0.00000 0.00000 0.00000 0.00001 1.99847 A46 2.07718 0.00000 0.00000 -0.00000 0.00000 2.07718 A47 2.20754 -0.00000 -0.00001 -0.00000 -0.00001 2.20753 A48 2.04638 0.00000 0.00000 0.00000 0.00000 2.04639 A49 2.11154 0.00000 0.00001 0.00001 0.00002 2.11156 A50 2.12526 -0.00000 -0.00001 -0.00001 -0.00002 2.12524 A51 2.06733 -0.00000 -0.00000 0.00000 -0.00000 2.06732 A52 2.12077 0.00000 0.00000 -0.00000 0.00000 2.12077 A53 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A54 1.92925 0.00000 0.00000 -0.00000 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D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00020 0.00000 -0.00000 0.00001 0.00000 -0.00019 D118 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D119 3.13948 0.00000 -0.00000 0.00001 0.00000 3.13948 D120 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 -0.00001 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 -0.00001 -0.00000 3.14149 D124 -0.00058 0.00000 -0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000981 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-4.034835D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763595 -1.781092 2.572202 2 9 0 -3.577249 -1.136221 1.744398 3 9 0 -7.050014 -1.127226 -1.418166 4 8 0 -0.882389 0.272255 -1.281212 5 7 0 -2.120582 2.064526 0.710417 6 7 0 1.551132 -1.021326 0.240930 7 7 0 -1.798032 2.770238 -0.409928 8 7 0 -3.446093 3.818351 0.732089 9 7 0 8.666349 1.001171 -1.655444 10 6 0 -1.573264 -0.218235 -0.146924 11 6 0 -0.893398 -1.576405 0.259395 12 6 0 -1.441559 0.809714 1.013009 13 6 0 -3.058401 -0.467141 -0.481313 14 6 0 -0.817631 -2.547600 -0.933216 15 6 0 0.479475 -1.402573 0.870210 16 6 0 -3.987376 -0.909339 0.465976 17 6 0 -3.547891 -0.261104 -1.777273 18 6 0 2.665511 -0.993016 1.063007 19 6 0 -5.327080 -1.138701 0.185972 20 6 0 -4.885050 -0.477248 -2.110669 21 6 0 -3.103456 2.706043 1.371534 22 6 0 2.425654 -1.374205 2.362061 23 6 0 -5.752413 -0.912638 -1.117463 24 6 0 3.960416 -0.571711 0.497958 25 6 0 -2.624168 3.806989 -0.350174 26 6 0 5.140998 -0.582124 1.263833 27 6 0 4.030754 -0.145284 -0.840692 28 6 0 6.350693 -0.179213 0.716443 29 6 0 5.235755 0.259589 -1.399489 30 6 0 6.407273 0.246030 -0.623249 31 6 0 7.652977 0.662309 -1.192605 32 1 0 -1.533342 -2.017760 1.027801 33 1 0 -0.382874 1.023745 1.172387 34 1 0 -1.872046 0.422260 1.935289 35 1 0 -0.168139 -2.146008 -1.711986 36 1 0 -1.810513 -2.718609 -1.356033 37 1 0 -0.414887 -3.509384 -0.604651 38 1 0 -1.071349 1.229829 -1.348949 39 1 0 -2.851038 0.070784 -2.537065 40 1 0 -6.007289 -1.479652 0.956654 41 1 0 -5.251279 -0.314262 -3.117632 42 1 0 -3.525114 2.337506 2.295837 43 1 0 3.115091 -1.436463 3.190831 44 1 0 -2.625890 4.575552 -1.110617 45 1 0 5.121413 -0.910601 2.297071 46 1 0 3.125240 -0.135081 -1.434929 47 1 0 7.252961 -0.192847 1.317759 48 1 0 5.276115 0.586991 -2.432610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465876 0.000000 3 F 8.797902 4.697019 0.000000 4 O 4.666294 4.289567 6.325891 0.000000 5 N 5.154949 3.665485 6.246395 2.951600 0.000000 6 N 2.575324 5.345457 8.760339 3.148379 4.819168 7 N 6.014120 4.802827 6.617407 2.799545 1.362806 8 N 7.243014 5.058631 6.486183 4.816716 2.198488 9 N 9.384429 12.885382 15.861604 9.583829 11.094409 10 C 3.911147 2.904437 5.695360 1.415803 2.499118 11 C 2.852473 3.098718 6.396866 2.406477 3.868563 12 C 3.742468 2.980396 6.412263 2.421772 1.458488 13 C 5.065380 2.381314 4.152876 2.433428 2.951113 14 C 3.921195 4.095986 6.410557 2.841984 5.066647 15 C 1.766573 4.158385 7.874369 3.047678 4.336659 16 C 5.269522 1.361632 3.602391 3.753634 3.519737 17 C 6.310088 3.628892 3.625465 2.763231 3.692475 18 C 2.552649 6.281470 10.028244 4.436651 5.690305 19 C 6.572905 2.343204 2.354123 4.888629 4.562602 20 C 7.452280 4.123848 2.364129 4.155844 4.696959 21 C 6.044011 3.889280 6.168606 4.230074 1.347094 22 C 1.723994 6.039288 10.204872 5.189164 5.934733 23 C 7.538315 3.601607 1.349163 5.014770 5.039331 24 C 3.998094 7.660854 11.189714 5.227857 6.631245 25 C 7.158482 5.452606 6.713806 4.049070 2.101102 26 C 4.723453 8.749046 12.494440 6.594574 7.748649 27 C 4.999804 8.096071 11.139171 4.950493 6.717748 28 C 6.101272 10.026794 13.602730 7.517442 8.763384 29 C 6.319725 9.460516 12.363808 6.119301 7.862900 30 C 6.794942 10.354084 13.550510 7.319343 8.820992 31 C 8.222382 11.746433 14.813213 8.544734 10.055355 32 H 2.777968 2.338414 6.099958 3.316542 4.136502 33 H 3.337812 3.898292 7.469163 2.614269 2.077563 34 H 3.493855 2.317978 6.360654 3.368650 2.063763 35 H 4.399496 4.958658 6.963078 2.558069 5.235329 36 H 4.789155 3.903585 5.476197 3.132456 5.219649 37 H 3.803710 4.598964 7.096577 3.870024 5.975556 38 H 5.273338 4.631039 6.426892 0.978388 2.457356 39 H 6.526839 4.507235 4.507612 2.343787 3.880041 40 H 6.967477 2.577514 2.617489 5.860189 5.265769 41 H 8.408598 5.207429 2.604716 4.775315 5.487610 42 H 5.952499 3.517610 6.182484 4.903522 2.135599 43 H 2.455810 6.853447 11.165475 6.236885 6.769168 44 H 8.090654 6.456046 7.224205 4.646209 3.142730 45 H 4.452419 8.719122 12.727669 7.088646 7.988451 46 H 4.933945 7.485570 10.223524 4.031209 6.079427 47 H 6.797648 10.879588 14.592240 8.553064 9.660637 48 H 7.142745 9.939764 12.486037 6.273114 8.171466 6 7 8 9 10 6 N 0.000000 7 N 5.100634 0.000000 8 N 6.973949 2.262487 0.000000 9 N 7.636298 10.685700 12.662863 0.000000 10 C 3.249190 3.008432 4.535877 10.421721 0.000000 11 C 2.506827 4.489951 5.986909 10.084606 1.572239 12 C 3.592355 2.448566 3.626151 10.455961 1.555464 13 C 4.698569 3.474802 4.470804 11.874523 1.542532 14 C 3.052731 5.432717 7.085717 10.151909 2.571998 15 C 1.299920 4.923225 6.533545 8.898417 2.578944 16 C 5.544209 4.370322 4.766011 12.971786 2.584803 17 C 5.536345 3.757747 4.790533 12.279896 2.561061 18 C 1.385082 6.021199 7.785272 6.883082 4.475648 19 C 6.879433 5.299912 5.329983 14.275361 3.879331 20 C 6.873898 4.792531 5.348274 13.639405 3.858926 21 C 6.069328 2.209493 1.327975 12.271818 3.632989 22 C 2.321317 6.534513 8.006052 7.792883 4.860310 23 C 7.429591 5.449891 5.578728 14.555164 4.346197 24 C 2.464318 6.719569 8.613004 5.408966 5.582332 25 C 6.410550 1.326998 1.359037 11.706927 4.165110 26 C 3.758506 7.886060 9.663595 4.843253 6.870513 27 C 2.843568 6.531506 8.607397 4.844267 5.647269 28 C 4.896024 8.738976 10.581011 3.518724 7.970948 29 C 4.231804 7.533708 9.622001 3.519152 6.939739 30 C 5.092652 8.587443 10.568219 2.595975 8.008208 31 C 6.490158 9.714809 11.698479 1.164462 9.326967 32 H 3.335570 5.006201 6.148679 10.970299 2.149386 33 H 2.964846 2.748932 4.169771 9.480801 2.167977 34 H 4.083252 3.319416 3.931761 11.148376 2.198890 35 H 2.834552 5.340541 7.231325 9.378493 2.853087 36 H 4.090442 5.569803 7.054588 11.121648 2.787490 37 H 3.281871 6.433091 8.041815 10.194024 3.518950 38 H 3.804316 1.944913 4.082961 9.745204 1.947736 39 H 5.318747 3.594521 5.008564 11.588490 2.725622 40 H 7.606054 6.135711 5.888887 15.109375 4.740215 41 H 7.619231 5.363834 5.929379 14.055915 4.728861 42 H 6.424381 3.239017 2.155100 12.885270 4.038392 43 H 3.364554 7.402741 8.758288 7.761759 5.882631 44 H 7.113313 2.106056 2.154449 11.856969 5.001712 45 H 4.121515 8.291872 9.910314 5.643033 7.160390 46 H 2.464091 5.807763 7.969192 5.660706 4.872557 47 H 5.861467 9.679114 11.441262 3.501897 8.946965 48 H 4.859012 7.674723 9.825168 3.502745 7.265449 11 12 13 14 15 11 C 0.000000 12 C 2.561636 0.000000 13 C 2.542902 2.545100 0.000000 14 C 1.539896 3.930475 3.090886 0.000000 15 C 1.512644 2.933425 3.901053 2.499182 0.000000 16 C 3.171806 3.120187 1.398531 3.832612 4.512144 17 C 3.595048 3.656358 1.400559 3.659893 4.952958 18 C 3.694857 4.485573 5.951860 4.305104 2.232412 19 C 4.455840 4.424656 2.458284 4.855173 5.852682 20 C 4.770601 4.824029 2.447764 4.713454 6.206448 21 C 4.945763 2.546862 3.674802 6.175568 5.474437 22 C 3.934234 4.641636 6.243589 4.770179 2.452354 23 C 5.093756 5.107726 2.803721 5.201838 6.559520 24 C 4.962442 5.599549 7.087574 5.364898 3.598034 25 C 5.687536 3.498641 4.298133 6.632067 6.185586 26 C 6.197695 6.732769 8.383847 6.647960 4.749513 27 C 5.244575 5.856146 7.105552 5.411702 4.137577 28 C 7.391745 7.860352 9.489393 7.727580 5.999288 29 C 6.609787 7.121047 8.376408 6.688887 5.525985 30 C 7.576287 8.037366 9.493564 7.752399 6.331438 31 C 8.953249 9.359330 10.794222 9.062119 7.744551 32 H 1.093056 2.829002 2.647197 2.153731 2.110621 33 H 2.802672 1.091799 3.480792 4.168583 2.592678 34 H 2.785864 1.089055 2.835214 4.261477 3.161339 35 H 2.176417 4.217047 3.561849 1.090687 2.764025 36 H 2.180674 4.265858 2.718725 1.092627 3.454295 37 H 2.170704 4.724985 4.032198 1.093246 2.722820 38 H 3.239350 2.427426 2.753339 3.808697 3.776144 39 H 3.790221 3.890459 2.135060 3.682799 4.987246 40 H 5.162114 5.107863 3.433492 5.625360 6.487798 41 H 5.655833 5.730574 3.432530 5.423717 7.066035 42 H 5.137287 2.884614 3.974472 6.451473 5.661920 43 H 4.967986 5.527321 7.248188 5.805918 3.511823 44 H 6.536438 4.482628 5.100181 7.351228 7.021748 45 H 6.385403 6.905137 8.650170 6.956060 4.881143 46 H 4.593212 5.266943 6.265546 4.649537 3.730988 47 H 8.330518 8.757436 10.470726 8.703230 6.895205 48 H 7.070365 7.553082 8.624553 7.014812 6.154246 16 17 18 19 20 16 C 0.000000 17 C 2.376031 0.000000 18 C 6.680146 6.870899 0.000000 19 C 1.387738 2.791061 8.041886 0.000000 20 C 2.762539 1.394942 8.206656 2.430529 0.000000 21 C 3.830449 4.349307 6.859972 4.596968 5.043129 22 C 6.703595 7.352301 1.374910 8.055787 8.617206 23 C 2.371212 2.391603 8.696112 1.389588 1.388648 24 C 7.955024 7.851613 1.474299 9.310015 9.222588 25 C 4.976764 4.408996 7.281334 5.661539 5.154183 26 C 9.169016 9.211307 2.517379 10.538131 10.579220 27 C 8.159753 7.637176 2.491306 9.466254 9.011915 28 C 10.366846 10.208198 3.789848 11.729126 11.589793 29 C 9.482220 8.807172 3.773468 10.772297 10.172483 30 C 10.515228 10.034653 4.287129 11.843452 11.412805 31 C 11.862495 11.254065 5.718628 13.176721 12.623135 32 H 2.750732 3.874622 4.322234 3.984202 4.843255 33 H 4.150694 4.513165 3.656767 5.485832 5.770703 34 H 2.899424 4.130201 4.832526 4.175400 5.124167 35 H 4.567213 3.870381 4.130321 5.588522 5.019259 36 H 3.366289 3.038957 5.372543 4.152123 3.878911 37 H 4.546334 4.662841 4.313009 5.511339 5.607522 38 H 4.046382 2.922260 4.972193 5.106580 4.247192 39 H 3.357106 1.083068 6.672669 3.874089 2.149268 40 H 2.155475 3.873998 8.687094 1.082998 3.416534 41 H 3.846273 2.168160 8.978531 3.405766 1.083819 42 H 3.755540 4.831512 7.136952 4.447766 5.402736 43 H 7.625465 8.393977 2.219550 8.965940 9.645115 44 H 5.867139 4.968677 7.983264 6.452151 5.624472 45 H 9.291015 9.600988 2.749757 10.662072 10.942818 46 H 7.402852 6.683095 2.680874 8.664657 8.046021 47 H 11.295312 11.235760 4.663675 12.666215 12.616113 48 H 9.821052 8.888859 4.640152 11.057248 10.221816 21 22 23 24 25 21 C 0.000000 22 C 6.942668 0.000000 23 C 5.129029 8.899489 0.000000 24 C 7.836141 2.544478 9.852150 0.000000 25 C 2.099065 7.726687 5.713976 7.952929 0.000000 26 C 8.876636 3.034236 11.155546 1.407283 9.064609 27 C 7.995059 3.787376 9.817117 1.406688 7.755583 28 C 9.906301 4.420633 12.263209 2.432122 9.878037 29 C 9.121741 4.971439 11.054117 2.432664 8.686973 30 C 10.024211 5.233596 12.224759 2.812991 9.711948 31 C 11.245111 6.641381 13.497799 4.244504 10.780464 32 H 4.989763 4.227063 4.860454 5.705538 6.084112 33 H 3.204895 3.879861 6.150198 4.675950 3.884332 34 H 2.655157 4.677569 5.114538 6.088638 4.152760 35 H 6.454966 4.890941 5.749676 4.940368 6.582156 36 H 6.207912 5.794546 4.342467 6.430402 6.652609 37 H 7.054449 4.629152 5.957789 5.384139 7.646894 38 H 3.702661 5.725524 5.153262 5.654668 3.170260 39 H 4.720747 7.343903 3.376443 7.484656 4.335111 40 H 5.111205 8.549902 2.165277 10.019476 6.411074 41 H 5.821340 9.491355 2.147060 9.899197 5.616515 42 H 1.080718 7.013760 5.212956 8.229767 3.157920 43 H 7.690288 1.079842 9.872609 2.951937 8.542341 44 H 3.143915 8.542669 6.316282 8.512417 1.081187 45 H 9.032454 2.736105 11.397331 2.167849 9.447624 46 H 7.398979 4.054871 8.917292 2.150399 7.054949 47 H 10.754619 5.078293 13.250968 3.414157 10.786027 48 H 9.443470 5.912722 11.207450 3.414950 8.781766 26 27 28 29 30 26 C 0.000000 27 C 2.419193 0.000000 28 C 1.387564 2.794269 0.000000 29 C 2.794770 1.388598 2.431625 0.000000 30 C 2.418754 2.418316 1.406701 1.405413 0.000000 31 C 3.727297 3.727807 2.459384 2.459257 1.431514 32 H 6.831074 6.160893 8.101556 7.543125 8.420456 33 H 5.753290 4.989913 6.855357 6.226354 7.066488 34 H 7.116349 6.547613 8.334315 7.852901 8.667428 35 H 6.283961 4.732099 7.229158 5.923397 7.081190 36 H 7.729927 6.403748 8.794827 7.649932 8.766874 37 H 6.551942 5.580019 7.655613 6.838618 7.787513 38 H 6.978758 5.308552 7.831856 6.381496 7.577882 39 H 8.873881 7.091082 9.763180 8.168596 9.455673 40 H 11.188575 10.284615 12.428539 11.618193 12.633109 41 H 11.281330 9.558721 12.219825 10.642331 11.935565 42 H 9.202758 8.549456 10.313095 9.732728 10.561612 43 H 2.923613 4.331138 4.262909 5.333371 5.311916 44 H 9.621027 8.165174 10.321094 8.973096 10.028974 45 H 1.084372 3.408930 2.131769 3.879043 3.394039 46 H 3.398005 1.083133 3.877357 2.147393 3.402325 47 H 2.148216 3.878633 1.084368 3.414272 2.162247 48 H 3.879275 2.149734 3.414429 1.084509 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823514 0.000000 33 H 8.384434 3.255033 0.000000 34 H 10.028331 2.625254 1.778043 0.000000 35 H 8.326239 3.063765 4.291044 4.775136 0.000000 36 H 10.050620 2.500135 4.736694 4.549906 1.775378 37 H 9.101601 2.478060 4.869102 4.902289 1.773660 38 H 8.744163 4.050829 2.621756 3.475558 3.513383 39 H 10.606216 4.336659 4.556315 4.591723 3.576712 40 H 13.993219 4.506754 6.160161 4.655667 6.454560 41 H 13.083549 5.823193 6.625397 6.123209 5.582960 42 H 11.828999 4.954131 3.586332 2.555542 6.887222 43 H 6.649193 5.159896 4.728901 5.468343 5.943119 44 H 10.998877 7.016997 4.781062 5.205348 7.182030 45 H 4.589194 6.864591 5.941700 7.128526 6.751158 46 H 4.603798 5.595704 4.521929 6.053253 3.868712 47 H 2.682021 8.978502 7.733512 9.166540 8.250268 48 H 2.681931 8.070185 6.723907 8.378657 6.134207 36 37 38 39 40 36 H 0.000000 37 H 1.771348 0.000000 38 H 4.017036 4.842011 0.000000 39 H 3.202849 4.742010 2.433577 0.000000 40 H 4.949390 6.150809 6.084455 4.956999 0.000000 41 H 4.552251 6.317797 4.794191 2.499294 4.304589 42 H 6.468408 7.229970 4.531266 5.380460 4.746082 43 H 6.824913 5.582421 6.726440 8.406859 9.392083 44 H 7.343694 8.397066 3.696925 4.730579 7.236916 45 H 8.041497 6.769364 7.498347 9.375072 11.223572 46 H 5.571580 4.960623 4.413812 6.080542 9.535755 47 H 9.781370 8.572688 8.856042 10.817577 13.327434 48 H 7.893435 7.246325 6.471311 8.144201 11.961327 41 42 43 44 45 41 H 0.000000 42 H 6.270340 0.000000 43 H 10.538130 7.690005 0.000000 44 H 5.901784 4.173892 9.359788 0.000000 45 H 11.716116 9.236484 2.258466 10.086174 0.000000 46 H 8.545740 8.016203 4.805346 7.441152 4.302785 47 H 13.268137 11.114235 4.709241 11.235049 2.453104 48 H 10.588085 10.143182 6.355114 8.949747 4.963527 46 47 48 46 H 0.000000 47 H 4.961724 0.000000 48 H 2.478512 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690550 0.0620957 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3670644991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000001 0.000006 0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1431 430. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 5 cycles NFock= 5 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 0.000001790 -0.000001019 0.000000355 2 9 0.000000145 -0.000003326 0.000000104 3 9 0.000003016 0.000001289 0.000000612 4 8 -0.000002543 0.000001779 0.000002959 5 7 0.000004175 0.000000562 -0.000002277 6 7 0.000001309 -0.000002282 -0.000005795 7 7 -0.000000971 -0.000005004 0.000004423 8 7 -0.000005346 0.000000588 0.000008864 9 7 0.000003173 0.000004239 -0.000001941 10 6 0.000000950 0.000004063 -0.000003426 11 6 0.000002570 -0.000006546 -0.000001428 12 6 -0.000001288 0.000001157 0.000003757 13 6 0.000001761 -0.000000969 0.000004486 14 6 -0.000000316 0.000002796 -0.000001432 15 6 -0.000003198 -0.000000703 -0.000001957 16 6 -0.000000885 -0.000000661 -0.000004656 17 6 -0.000000310 0.000001181 0.000000023 18 6 -0.000000249 0.000003947 0.000000206 19 6 0.000003432 -0.000001049 0.000001810 20 6 0.000002694 0.000002804 -0.000000458 21 6 -0.000003468 0.000000861 0.000003108 22 6 0.000001913 -0.000005462 -0.000004378 23 6 -0.000006500 -0.000000531 -0.000001235 24 6 -0.000000573 0.000000376 -0.000000612 25 6 0.000003007 -0.000002422 0.000008216 26 6 -0.000002048 -0.000002350 0.000000237 27 6 0.000000556 0.000000921 0.000000634 28 6 0.000004531 0.000000893 -0.000001336 29 6 -0.000000974 0.000003267 -0.000003433 30 6 -0.000000153 0.000001399 -0.000000319 31 6 -0.000004645 0.000001670 0.000002682 32 1 0.000000027 -0.000000853 -0.000003649 33 1 -0.000000174 -0.000002270 0.000001115 34 1 0.000001965 -0.000001561 0.000000699 35 1 0.000000220 0.000001695 -0.000003375 36 1 0.000000063 0.000001607 -0.000002947 37 1 0.000000525 0.000000803 -0.000004107 38 1 -0.000001712 -0.000000325 0.000002155 39 1 -0.000000978 0.000003194 -0.000000180 40 1 -0.000000317 -0.000001981 -0.000001314 41 1 -0.000000361 0.000003210 0.000000454 42 1 0.000000660 -0.000003776 0.000002932 43 1 -0.000000264 -0.000005065 -0.000001846 44 1 -0.000000699 0.000000392 0.000006756 45 1 0.000000718 -0.000001756 -0.000003086 46 1 -0.000000383 0.000002253 -0.000000471 47 1 -0.000000497 -0.000000684 -0.000001846 48 1 -0.000000345 0.000003649 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008864 RMS 0.000002696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006363 RMS 0.000001221 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= -3.32D-09 DEPred=-4.03D-09 R= 8.23D-01 Trust test= 8.23D-01 RLast= 6.91D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00242 0.00329 0.00418 0.00531 Eigenvalues --- 0.00698 0.00959 0.01250 0.01386 0.01465 Eigenvalues --- 0.01694 0.01740 0.01867 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02395 Eigenvalues --- 0.02406 0.02443 0.02828 0.02936 0.03750 Eigenvalues --- 0.04615 0.04812 0.05041 0.05325 0.05511 Eigenvalues --- 0.05623 0.05696 0.05839 0.06066 0.06682 Eigenvalues --- 0.07837 0.08136 0.08279 0.09395 0.12699 Eigenvalues --- 0.14715 0.15310 0.15957 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16017 0.16088 0.16116 0.16217 0.17138 Eigenvalues --- 0.17889 0.19042 0.19698 0.20343 0.21973 Eigenvalues --- 0.22391 0.22701 0.23229 0.23717 0.23898 Eigenvalues --- 0.24134 0.24357 0.24875 0.25002 0.25017 Eigenvalues --- 0.25101 0.25427 0.25701 0.25746 0.26156 Eigenvalues --- 0.26804 0.27390 0.28330 0.28755 0.30560 Eigenvalues --- 0.31059 0.32021 0.33282 0.34053 0.34435 Eigenvalues --- 0.34534 0.34624 0.34680 0.34802 0.35123 Eigenvalues --- 0.35263 0.35436 0.35455 0.35532 0.35582 Eigenvalues --- 0.35628 0.35653 0.35753 0.35917 0.36110 Eigenvalues --- 0.36361 0.40787 0.40856 0.41135 0.41789 Eigenvalues --- 0.42048 0.42512 0.43828 0.44523 0.45115 Eigenvalues --- 0.45705 0.46144 0.46505 0.46891 0.47083 Eigenvalues --- 0.47435 0.47849 0.48450 0.49365 0.51170 Eigenvalues --- 0.51322 0.53044 0.53908 0.54635 0.60050 Eigenvalues --- 0.62484 0.63931 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.13489392D-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: 1.14691 -0.14691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00000 -0.00000 0.00001 0.00000 3.33834 R2 3.25788 -0.00000 0.00000 -0.00000 -0.00000 3.25788 R3 2.57311 0.00000 -0.00000 0.00000 0.00000 2.57311 R4 2.54955 -0.00000 -0.00000 -0.00001 -0.00001 2.54954 R5 2.67548 -0.00000 0.00000 -0.00001 -0.00001 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57533 -0.00001 -0.00000 -0.00001 -0.00001 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54564 0.00000 0.00000 0.00001 0.00001 2.54565 R10 2.45649 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 -0.00000 -0.00000 -0.00000 2.50951 R14 2.56821 0.00000 -0.00000 0.00000 0.00000 2.56821 R15 2.20051 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97110 0.00000 -0.00000 0.00001 0.00001 2.97111 R17 2.93940 0.00000 -0.00000 0.00001 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91496 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05801 R24 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R25 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64667 R26 2.06110 0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06477 0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 -0.00000 0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 -0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 0.00000 2.78602 R34 2.62594 0.00000 0.00000 0.00000 0.00000 2.62595 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62416 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 -0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 0.00000 2.65826 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 -0.00000 0.00000 -0.00000 2.62407 R46 2.04682 0.00000 -0.00000 0.00000 -0.00000 2.04682 R47 2.65828 -0.00000 0.00000 -0.00000 0.00000 2.65828 R48 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.14060 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000568 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-1.020242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763639 -1.780933 2.572293 2 9 0 -3.577370 -1.136234 1.744351 3 9 0 -7.049900 -1.127321 -1.418466 4 8 0 -0.882341 0.272344 -1.281069 5 7 0 -2.120699 2.064546 0.710515 6 7 0 1.551141 -1.021291 0.240966 7 7 0 -1.798146 2.770263 -0.409819 8 7 0 -3.446223 3.818363 0.732203 9 7 0 8.666365 1.000982 -1.655629 10 6 0 -1.573264 -0.218182 -0.146831 11 6 0 -0.893389 -1.576350 0.259496 12 6 0 -1.441645 0.809757 1.013123 13 6 0 -3.058374 -0.467126 -0.481316 14 6 0 -0.817639 -2.547560 -0.933100 15 6 0 0.479492 -1.402503 0.870285 16 6 0 -3.987407 -0.909357 0.465899 17 6 0 -3.547776 -0.261100 -1.777313 18 6 0 2.665538 -0.992968 1.063019 19 6 0 -5.327082 -1.138755 0.185796 20 6 0 -4.884903 -0.477282 -2.110810 21 6 0 -3.103599 2.706040 1.371624 22 6 0 2.425713 -1.374145 2.362082 23 6 0 -5.752330 -0.912701 -1.117670 24 6 0 3.960441 -0.571710 0.497930 25 6 0 -2.624269 3.807023 -0.350040 26 6 0 5.141038 -0.582116 1.263782 27 6 0 4.030761 -0.145339 -0.840739 28 6 0 6.350733 -0.179251 0.716350 29 6 0 5.235757 0.259489 -1.399579 30 6 0 6.407291 0.245937 -0.623360 31 6 0 7.652991 0.662168 -1.192756 32 1 0 -1.533329 -2.017690 1.027913 33 1 0 -0.382973 1.023819 1.172542 34 1 0 -1.872149 0.422282 1.935385 35 1 0 -0.168161 -2.145984 -1.711889 36 1 0 -1.810529 -2.718576 -1.355896 37 1 0 -0.414890 -3.509338 -0.604523 38 1 0 -1.071372 1.229902 -1.348824 39 1 0 -2.850881 0.070811 -2.537055 40 1 0 -6.007344 -1.479726 0.956423 41 1 0 -5.251060 -0.314304 -3.117800 42 1 0 -3.525270 2.337475 2.295909 43 1 0 3.115169 -1.436423 3.190834 44 1 0 -2.625978 4.575598 -1.110471 45 1 0 5.121470 -0.910547 2.297033 46 1 0 3.125233 -0.135144 -1.434954 47 1 0 7.253013 -0.192878 1.317646 48 1 0 5.276104 0.586849 -2.432713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466037 0.000000 3 F 8.797998 4.697016 0.000000 4 O 4.666219 4.289573 6.325877 0.000000 5 N 5.154933 3.665474 6.246407 2.951597 0.000000 6 N 2.575326 5.345559 8.760301 3.148320 4.819260 7 N 6.014078 4.802792 6.617361 2.799531 1.362801 8 N 7.242996 5.058624 6.486268 4.816742 2.198490 9 N 9.384426 12.885519 15.861491 9.583788 11.094618 10 C 3.911132 2.904450 5.695360 1.415798 2.499115 11 C 2.852478 3.098749 6.396860 2.406477 3.868569 12 C 3.742455 2.980418 6.412287 2.421766 1.458486 13 C 5.065413 2.381314 4.152877 2.433421 2.951111 14 C 3.921217 4.095937 6.410440 2.842028 5.066651 15 C 1.766573 4.158487 7.874379 3.047626 4.336698 16 C 5.269628 1.361633 3.602389 3.753631 3.519735 17 C 6.310093 3.628891 3.625463 2.763216 3.692488 18 C 2.552649 6.281611 10.028239 4.436577 5.690406 19 C 6.573024 2.343201 2.354122 4.888620 4.562604 20 C 7.452314 4.123848 2.364129 4.155828 4.696976 21 C 6.044011 3.889274 6.168675 4.230088 1.347098 22 C 1.723994 6.039470 10.204936 5.189095 5.934824 23 C 7.538403 3.601609 1.349158 5.014760 5.039346 24 C 3.998093 7.660995 11.189678 5.227792 6.631387 25 C 7.158437 5.452584 6.713829 4.049084 2.101092 26 C 4.723451 8.749208 12.494426 6.594503 7.748790 27 C 4.999804 8.096185 11.139080 4.950447 6.717919 28 C 6.101272 10.026954 13.602692 7.517379 8.763550 29 C 6.319725 9.460631 12.363696 6.119260 7.863089 30 C 6.794940 10.354221 13.550425 7.319290 8.821177 31 C 8.222378 11.746567 14.813110 8.544686 10.055551 32 H 2.777990 2.338451 6.100007 3.316540 4.136472 33 H 3.337762 3.898329 7.469180 2.614248 2.077564 34 H 3.493879 2.318025 6.360715 3.368646 2.063762 35 H 4.399515 4.958618 6.962910 2.558118 5.235361 36 H 4.789174 3.903468 5.476041 3.132528 5.219628 37 H 3.803745 4.598925 7.096468 3.870057 5.975558 38 H 5.273287 4.631021 6.426830 0.978387 2.457355 39 H 6.526803 4.507237 4.507608 2.343771 3.880059 40 H 6.967638 2.577517 2.617482 5.860185 5.265771 41 H 8.408613 5.207430 2.604718 4.775295 5.487631 42 H 5.952514 3.517611 6.182589 4.903530 2.135599 43 H 2.455804 6.853649 11.165564 6.236817 6.769274 44 H 8.090596 6.456018 7.224212 4.646221 3.142718 45 H 4.452418 8.719300 12.727693 7.088568 7.988568 46 H 4.933942 7.485656 10.223406 4.031176 6.079595 47 H 6.797649 10.879760 14.592218 8.552996 9.660799 48 H 7.142746 9.939862 12.485890 6.273089 8.171668 6 7 8 9 10 6 N 0.000000 7 N 5.100698 0.000000 8 N 6.974038 2.262496 0.000000 9 N 7.636300 10.685896 12.663102 0.000000 10 C 3.249197 3.008412 4.535898 10.421748 0.000000 11 C 2.506823 4.489946 5.986931 10.084604 1.572244 12 C 3.592455 2.448560 3.626150 10.456131 1.555467 13 C 4.698555 3.474763 4.470847 11.874504 1.542532 14 C 3.052711 5.432721 7.085737 10.151873 2.572001 15 C 1.299922 4.923239 6.533586 8.898420 2.578944 16 C 5.544243 4.370280 4.766040 12.971824 2.584810 17 C 5.536271 3.757713 4.790616 12.279776 2.561056 18 C 1.385083 6.021266 7.785369 6.883081 4.475654 19 C 6.879447 5.299865 5.330029 14.275359 3.879335 20 C 6.873823 4.792493 5.348373 13.639256 3.858924 21 C 6.069431 2.209496 1.327973 12.272064 3.633002 22 C 2.321318 6.534565 8.006140 7.792879 4.860321 23 C 7.429561 5.449849 5.578811 14.555080 4.346203 24 C 2.464322 6.719681 8.613147 5.408964 5.582347 25 C 6.410612 1.326998 1.359040 11.707128 4.165115 26 C 3.758509 7.886169 9.663739 4.843251 6.870527 27 C 2.843570 6.531660 8.607576 4.844267 5.647292 28 C 4.896029 8.739114 10.581186 3.518720 7.970968 29 C 4.231806 7.533883 9.622206 3.519154 6.939763 30 C 5.092653 8.587608 10.568420 2.595975 8.008230 31 C 6.490159 9.714990 11.698699 1.164463 9.326991 32 H 3.335573 5.006166 6.148669 10.970302 2.149383 33 H 2.964980 2.748937 4.169758 9.481012 2.167973 34 H 4.083366 3.319409 3.931758 11.148568 2.198898 35 H 2.834532 5.340573 7.231370 9.378454 2.853093 36 H 4.090424 5.569791 7.054589 11.121612 2.787491 37 H 3.281845 6.433094 8.041829 10.193969 3.518951 38 H 3.804323 1.944902 4.082980 9.745258 1.947724 39 H 5.318635 3.594499 5.008655 11.588316 2.725618 40 H 7.606099 6.135664 5.888919 15.109416 4.740224 41 H 7.619126 5.363799 5.929495 14.055698 4.728856 42 H 6.424488 3.239017 2.155099 12.885528 4.038402 43 H 3.364557 7.402809 8.758396 7.761760 5.882646 44 H 7.113358 2.106051 2.154449 11.857153 5.001713 45 H 4.121520 8.291953 9.910431 5.643028 7.160398 46 H 2.464088 5.807921 7.969367 5.660709 4.872580 47 H 5.861472 9.679247 11.441435 3.501890 8.946983 48 H 4.859014 7.674920 9.825393 3.502747 7.265478 11 12 13 14 15 11 C 0.000000 12 C 2.561648 0.000000 13 C 2.542900 2.545111 0.000000 14 C 1.539894 3.930489 3.090826 0.000000 15 C 1.512642 2.933473 3.901058 2.499180 0.000000 16 C 3.171818 3.120210 1.398530 3.832536 4.512195 17 C 3.595030 3.656372 1.400560 3.659814 4.952924 18 C 3.694854 4.485673 5.951861 4.305087 2.232412 19 C 4.455845 4.424679 2.458283 4.855073 5.852724 20 C 4.770585 4.824049 2.447766 4.713351 6.206423 21 C 4.945778 2.546862 3.674835 6.175571 5.474487 22 C 3.934234 4.641721 6.243622 4.770164 2.452354 23 C 5.093754 5.107754 2.803727 5.201731 6.559533 24 C 4.962441 5.599680 7.087569 5.364875 3.598038 25 C 5.687546 3.498631 4.298143 6.632088 6.185603 26 C 6.197693 6.732894 8.383851 6.647939 4.749515 27 C 5.244574 5.856299 7.105531 5.411671 4.137581 28 C 7.391745 7.860494 9.489392 7.727556 5.999292 29 C 6.609786 7.121210 8.376383 6.688851 5.525989 30 C 7.576285 8.037522 9.493547 7.752366 6.331440 31 C 8.953245 9.359492 10.794201 9.062083 7.744552 32 H 1.093054 2.828972 2.647222 2.153728 2.110627 33 H 2.802687 1.091799 3.480796 4.168622 2.592729 34 H 2.785875 1.089053 2.835246 4.261474 3.161407 35 H 2.176419 4.217091 3.561770 1.090687 2.764026 36 H 2.180669 4.265848 2.718646 1.092627 3.454291 37 H 2.170699 4.724996 4.032151 1.093246 2.722817 38 H 3.239355 2.427431 2.753298 3.808730 3.776133 39 H 3.790200 3.890470 2.135063 3.682745 4.987184 40 H 5.162129 5.107891 3.433493 5.625265 6.487867 41 H 5.655810 5.730592 3.432532 5.423612 7.065991 42 H 5.137295 2.884607 3.974513 6.451459 5.661975 43 H 4.967983 5.527414 7.248231 5.805897 3.511822 44 H 6.536446 4.482617 5.100183 7.351253 7.021754 45 H 6.385403 6.905240 8.650184 6.956047 4.881146 46 H 4.593208 5.267096 6.265511 4.649500 3.730989 47 H 8.330519 8.757573 10.470730 8.703207 6.895209 48 H 7.070365 7.553253 8.624519 7.014774 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376028 0.000000 18 C 6.680211 6.870836 0.000000 19 C 1.387736 2.791057 8.041937 0.000000 20 C 2.762538 1.394942 8.206600 2.430528 0.000000 21 C 3.830476 4.349369 6.860091 4.597011 5.043206 22 C 6.703704 7.352281 1.374910 8.055896 8.617205 23 C 2.371214 2.391604 8.696112 1.389590 1.388649 24 C 7.955081 7.851531 1.474299 9.310051 9.222502 25 C 4.976760 4.409036 7.281395 5.661540 5.154226 26 C 9.169090 9.211232 2.517381 10.538190 10.579147 27 C 8.159782 7.637067 2.491305 9.466249 9.011788 28 C 10.366914 10.208111 3.789851 11.729172 11.589700 29 C 9.482244 8.807051 3.773468 10.772282 10.172337 30 C 10.515271 10.034542 4.287129 11.843462 11.412676 31 C 11.862533 11.253946 5.718626 13.176722 12.622992 32 H 2.750775 3.874648 4.322242 3.984250 4.843292 33 H 4.150718 4.513163 3.656890 5.485855 5.770709 34 H 2.899477 4.130237 4.832656 4.175458 5.124216 35 H 4.567127 3.870254 4.130304 5.588397 5.019099 36 H 3.366156 3.038883 5.372528 4.151963 3.878797 37 H 4.546271 4.662773 4.312987 5.511251 5.607430 38 H 4.046344 2.922202 4.972187 5.106530 4.247130 39 H 3.357105 1.083068 6.672559 3.874086 2.149264 40 H 2.155477 3.873995 8.687185 1.082998 3.416531 41 H 3.846272 2.168159 8.978439 3.405766 1.083819 42 H 3.755586 4.831587 7.137085 4.447839 5.402835 43 H 7.625592 8.393968 2.219553 8.966073 9.645129 44 H 5.867125 4.968706 7.983303 6.452138 5.624501 45 H 9.291108 9.600932 2.749760 10.662159 10.942773 46 H 7.402857 6.682973 2.680868 8.664623 8.045875 47 H 11.295391 11.235678 4.663679 12.666276 12.616029 48 H 9.821059 8.888724 4.640153 11.057207 10.221646 21 22 23 24 25 21 C 0.000000 22 C 6.942782 0.000000 23 C 5.129098 8.899551 0.000000 24 C 7.836303 2.544476 9.852125 0.000000 25 C 2.099059 7.726735 5.714002 7.953035 0.000000 26 C 8.876804 3.034232 11.155540 1.407283 9.064709 27 C 7.995249 3.787374 9.817047 1.406688 7.755731 28 C 9.906497 4.420631 12.263185 2.432123 9.878169 29 C 9.121954 4.971438 11.054029 2.432665 8.687148 30 C 10.024425 5.233593 12.224695 2.812990 9.712111 31 C 11.245340 6.641376 13.497721 4.244502 10.780646 32 H 4.989741 4.227076 4.860504 5.705546 6.084094 33 H 3.204889 3.879942 6.150218 4.676116 3.884314 34 H 2.655155 4.677696 5.114600 6.088794 4.152750 35 H 6.454997 4.890926 5.749524 4.940343 6.582202 36 H 6.207886 5.794532 4.342319 6.430381 6.652621 37 H 7.054448 4.629128 5.957693 5.384105 7.646912 38 H 3.702670 5.725512 5.153207 5.654684 3.170270 39 H 4.720812 7.343834 3.376442 7.484523 4.335166 40 H 5.111238 8.550057 2.165274 10.019553 6.411066 41 H 5.821425 9.491324 2.147061 9.899067 5.616571 42 H 1.080717 7.013894 5.213057 8.229943 3.157914 43 H 7.690423 1.079841 9.872692 2.951939 8.542404 44 H 3.143908 8.542695 6.316292 8.512499 1.081186 45 H 9.032599 2.736102 11.397356 2.167849 9.447694 46 H 7.399159 4.054866 8.917196 2.150397 7.055104 47 H 10.754816 5.078293 13.250957 3.414158 10.786152 48 H 9.443695 5.912722 11.207334 3.414952 8.781966 26 27 28 29 30 26 C 0.000000 27 C 2.419193 0.000000 28 C 1.387566 2.794270 0.000000 29 C 2.794773 1.388598 2.431629 0.000000 30 C 2.418754 2.418314 1.406702 1.405414 0.000000 31 C 3.727294 3.727805 2.459380 2.459257 1.431513 32 H 6.831082 6.160897 8.101565 7.543128 8.420460 33 H 5.753438 4.990118 6.855529 6.226567 7.066685 34 H 7.116507 6.547779 8.334487 7.853077 8.667606 35 H 6.283939 4.732063 7.229132 5.923357 7.081154 36 H 7.729907 6.403718 8.794803 7.649897 8.766841 37 H 6.551911 5.579973 7.655576 6.838566 7.787464 38 H 6.978765 5.308597 7.831877 6.381548 7.577921 39 H 8.873750 7.090924 9.763036 8.168425 9.455508 40 H 11.188682 10.284645 12.428633 11.618216 12.633162 41 H 11.281210 9.558544 12.219679 10.642127 11.935378 42 H 9.202945 8.549651 10.313309 9.732947 10.561838 43 H 2.923614 4.331141 4.262912 5.333376 5.311918 44 H 9.621103 8.165303 10.321201 8.973252 10.029116 45 H 1.084370 3.408930 2.131769 3.879044 3.394037 46 H 3.398004 1.083133 3.877358 2.147393 3.402324 47 H 2.148219 3.878633 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414431 1.084509 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384637 3.254999 0.000000 34 H 10.028515 2.625218 1.778039 0.000000 35 H 8.326201 3.063765 4.291123 4.775162 0.000000 36 H 10.050585 2.500125 4.736712 4.549870 1.775378 37 H 9.101549 2.478056 4.869137 4.902282 1.773660 38 H 8.744209 4.050819 2.621765 3.475561 3.513432 39 H 10.606044 4.336678 4.556304 4.591750 3.576600 40 H 13.993263 4.506809 6.160195 4.655731 6.454444 41 H 13.083341 5.823228 6.625397 6.123257 5.582786 42 H 11.829241 4.954100 3.586318 2.555533 6.887237 43 H 6.649193 5.159906 4.728983 5.468481 5.943099 44 H 10.999040 7.016980 4.781041 5.205336 7.182076 45 H 4.589189 6.864603 5.941812 7.128669 6.751144 46 H 4.603798 5.595703 4.522139 6.053407 3.868670 47 H 2.682015 8.978512 7.733672 9.166712 8.250244 48 H 2.681932 8.070187 6.724132 8.378835 6.134164 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017074 4.842039 0.000000 39 H 3.202835 4.741961 2.433523 0.000000 40 H 4.949225 6.150725 6.084411 4.956996 0.000000 41 H 4.552152 6.317700 4.794125 2.499288 4.304587 42 H 6.468359 7.229951 4.531270 5.380530 4.746150 43 H 6.824894 5.582386 6.726434 8.406796 9.392269 44 H 7.343716 8.397087 3.696930 4.730626 7.236893 45 H 8.041484 6.769345 7.498339 9.374958 11.223711 46 H 5.571546 4.960572 4.413872 6.080377 9.535751 47 H 9.781348 8.572653 8.856058 10.817436 13.327548 48 H 7.893398 7.246271 6.471382 8.144020 11.961319 41 42 43 44 45 41 H 0.000000 42 H 6.270449 0.000000 43 H 10.538112 7.690164 0.000000 44 H 5.901828 4.173888 9.359828 0.000000 45 H 11.716028 9.236653 2.258465 10.086219 0.000000 46 H 8.545546 8.016382 4.805346 7.441290 4.302783 47 H 13.267998 11.114453 4.709245 11.235149 2.453105 48 H 10.587851 10.143408 6.355120 8.949935 4.963527 46 47 48 46 H 0.000000 47 H 4.961725 0.000000 48 H 2.478516 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690495 0.0620949 0.0589430 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3624647743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000002 0.000005 -0.000014 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2315 2059. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3387 2965. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 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 0.000002180 -0.000006005 -0.000001642 2 9 0.000000777 -0.000002932 -0.000000614 3 9 0.000000433 0.000000798 -0.000000175 4 8 -0.000001784 0.000001822 0.000001162 5 7 -0.000000096 -0.000003062 0.000000523 6 7 0.000000866 -0.000002623 -0.000003360 7 7 0.000000386 0.000001436 0.000008774 8 7 -0.000002572 0.000000061 0.000005931 9 7 0.000000503 0.000003751 -0.000000636 10 6 0.000000207 0.000000507 -0.000001618 11 6 0.000000917 -0.000001969 -0.000001508 12 6 -0.000001526 -0.000002059 0.000001665 13 6 0.000000781 -0.000000137 0.000003158 14 6 0.000000010 0.000002006 -0.000001599 15 6 -0.000001951 0.000002825 -0.000001907 16 6 0.000000988 -0.000000415 -0.000002167 17 6 -0.000000164 0.000001606 0.000000216 18 6 0.000001352 -0.000000883 -0.000001000 19 6 0.000000119 -0.000001158 -0.000000792 20 6 0.000000783 0.000002458 -0.000000305 21 6 0.000001542 -0.000000869 0.000004716 22 6 -0.000000080 -0.000000783 -0.000002602 23 6 -0.000001488 0.000000162 0.000000936 24 6 -0.000000627 -0.000000165 -0.000001203 25 6 -0.000000759 -0.000001449 0.000002726 26 6 -0.000000803 -0.000001363 -0.000001065 27 6 0.000000300 0.000001150 0.000000754 28 6 0.000001817 0.000000556 -0.000001902 29 6 -0.000000530 0.000002967 -0.000001812 30 6 -0.000000428 0.000001527 0.000000028 31 6 -0.000001080 0.000002194 0.000000597 32 1 -0.000000090 -0.000001610 -0.000002512 33 1 0.000000017 -0.000001758 0.000001213 34 1 0.000000747 -0.000002381 0.000001334 35 1 0.000000269 0.000001903 -0.000003237 36 1 0.000000370 0.000001325 -0.000003088 37 1 0.000000731 0.000000586 -0.000004478 38 1 -0.000000554 0.000000929 0.000001370 39 1 -0.000000852 0.000002977 0.000000064 40 1 0.000000348 -0.000002035 -0.000000868 41 1 -0.000000220 0.000003236 0.000000551 42 1 0.000000445 -0.000003689 0.000003573 43 1 0.000000168 -0.000003758 -0.000001854 44 1 -0.000001022 0.000001125 0.000006625 45 1 0.000000544 -0.000002101 -0.000002143 46 1 -0.000000436 0.000002265 -0.000000839 47 1 -0.000000109 -0.000000706 -0.000001428 48 1 -0.000000427 0.000003738 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008774 RMS 0.000002041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002308 RMS 0.000000531 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.24D-10 DEPred=-1.02D-09 R= 8.07D-01 Trust test= 8.07D-01 RLast= 3.52D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00059 0.00242 0.00321 0.00458 0.00501 Eigenvalues --- 0.00727 0.00960 0.01315 0.01400 0.01467 Eigenvalues --- 0.01635 0.01740 0.01867 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02396 Eigenvalues --- 0.02442 0.02485 0.02898 0.03760 0.03999 Eigenvalues --- 0.04795 0.04913 0.05187 0.05348 0.05508 Eigenvalues --- 0.05621 0.05705 0.05815 0.06075 0.06698 Eigenvalues --- 0.07872 0.08177 0.08227 0.09406 0.12576 Eigenvalues --- 0.14822 0.15208 0.15762 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16019 0.16064 0.16122 0.16223 0.17206 Eigenvalues --- 0.17899 0.18811 0.19687 0.20459 0.21974 Eigenvalues --- 0.22380 0.22713 0.22885 0.23738 0.23906 Eigenvalues --- 0.23994 0.24341 0.24835 0.24953 0.25003 Eigenvalues --- 0.25078 0.25453 0.25698 0.25757 0.26088 Eigenvalues --- 0.26806 0.27332 0.28226 0.28710 0.30449 Eigenvalues --- 0.31129 0.31826 0.33137 0.34074 0.34437 Eigenvalues --- 0.34536 0.34634 0.34677 0.34824 0.35105 Eigenvalues --- 0.35307 0.35436 0.35461 0.35499 0.35533 Eigenvalues --- 0.35630 0.35650 0.35781 0.35904 0.36111 Eigenvalues --- 0.36291 0.40605 0.40955 0.41128 0.41398 Eigenvalues --- 0.41943 0.42465 0.43922 0.44588 0.45259 Eigenvalues --- 0.45708 0.46110 0.46387 0.46868 0.47084 Eigenvalues --- 0.47242 0.47884 0.48435 0.49421 0.50672 Eigenvalues --- 0.51251 0.52955 0.53561 0.54584 0.59496 Eigenvalues --- 0.62760 0.62983 1.25437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.84636125D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85104 0.14896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00000 -0.00000 0.00000 0.00000 3.33834 R2 3.25788 -0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 -0.00000 0.00000 0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00001 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00001 -0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00001 -0.00001 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 -0.00000 0.00000 0.00000 2.54565 R10 2.45650 0.00000 -0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 0.00000 2.50951 R14 2.56821 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 -0.00000 0.00000 0.00000 2.20052 R16 2.97111 0.00000 -0.00000 0.00001 0.00001 2.97112 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91496 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R25 2.64667 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 -0.00000 -0.00000 -0.00000 2.78602 R34 2.62595 -0.00000 -0.00000 0.00000 0.00000 2.62595 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 0.00000 0.00000 2.65938 R41 2.65826 -0.00000 -0.00000 0.00000 0.00000 2.65826 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04314 R43 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 -0.00000 -0.00000 2.62407 R46 2.04682 0.00000 0.00000 -0.00000 -0.00000 2.04682 R47 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 0.00000 -0.00000 0.00000 0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 -0.00000 -0.00000 0.00000 0.00000 1.55784 A2 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87578 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A5 2.27521 0.00000 0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79302 -0.00000 0.00000 -0.00001 -0.00000 1.79302 A9 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A10 1.90410 0.00000 0.00000 0.00000 0.00000 1.90410 A11 1.93055 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A12 1.91937 -0.00000 -0.00000 0.00000 0.00000 1.91937 A13 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 0.00000 -0.00000 0.00000 0.00000 1.92818 A15 1.94544 0.00000 -0.00000 0.00000 0.00000 1.94545 A16 1.97963 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85179 -0.00000 0.00000 -0.00001 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1.97866 -0.00000 -0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 -0.00000 -0.00000 0.00000 0.00000 2.10644 A38 2.19746 0.00000 0.00000 -0.00000 -0.00000 2.19746 A39 2.08124 -0.00000 0.00000 -0.00000 -0.00000 2.08124 A40 2.04056 0.00000 0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 0.00000 -0.00000 0.00000 0.00000 2.16139 A42 2.13339 -0.00000 -0.00000 0.00000 0.00000 2.13339 A43 2.05934 0.00000 -0.00000 0.00000 0.00000 2.05934 A44 2.09043 -0.00000 0.00000 -0.00001 -0.00001 2.09043 A45 1.99847 0.00000 -0.00000 0.00000 0.00000 1.99847 A46 2.07719 0.00000 -0.00000 0.00000 0.00000 2.07719 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20752 A48 2.04639 0.00000 -0.00000 0.00000 0.00000 2.04639 A49 2.11157 0.00000 -0.00000 0.00000 0.00000 2.11157 A50 2.12523 -0.00000 0.00000 -0.00001 -0.00000 2.12522 A51 2.06733 -0.00000 -0.00000 0.00000 0.00000 2.06733 A52 2.12077 -0.00000 0.00000 -0.00000 -0.00000 2.12077 A53 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A54 1.92924 0.00000 -0.00000 0.00000 0.00000 1.92925 A55 2.14363 -0.00000 0.00000 -0.00001 -0.00000 2.14362 A56 2.21030 -0.00000 -0.00000 0.00000 0.00000 2.21030 A57 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A58 2.10407 -0.00000 0.00000 -0.00001 -0.00001 2.10407 A59 2.25204 0.00000 -0.00000 0.00001 0.00001 2.25204 A60 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A61 2.08426 0.00000 -0.00000 0.00000 0.00000 2.08426 A62 2.13023 -0.00000 0.00000 -0.00000 -0.00000 2.13023 A63 2.12484 0.00000 -0.00000 0.00000 0.00000 2.12484 A64 2.08895 -0.00000 0.00000 -0.00000 0.00000 2.08895 A65 2.06939 -0.00000 -0.00000 -0.00000 -0.00000 2.06939 A66 2.00305 -0.00000 -0.00000 0.00000 0.00000 2.00305 A67 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 -0.00000 0.00000 -0.00000 -0.00000 2.15699 A69 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A70 2.10093 0.00000 -0.00000 0.00000 0.00000 2.10093 A71 2.07099 -0.00000 0.00000 -0.00000 -0.00000 2.07099 A72 2.11149 0.00000 -0.00000 0.00000 0.00000 2.11150 A73 2.07504 -0.00000 0.00000 -0.00000 -0.00000 2.07503 A74 2.09665 -0.00000 -0.00000 -0.00000 -0.00000 2.09665 A75 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 -0.00000 -0.00000 0.00000 0.00000 2.09786 A77 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A78 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 0.00000 -0.00000 0.00000 0.00000 2.09864 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.08909 0.00000 -0.00000 0.00000 0.00000 2.08910 A82 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09634 A83 2.09774 0.00000 -0.00000 0.00000 0.00000 2.09774 A84 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A85 3.14128 -0.00000 -0.00000 0.00001 0.00000 3.14128 D1 0.00664 0.00000 0.00001 0.00004 0.00005 0.00669 D2 3.11240 0.00000 0.00001 -0.00000 0.00000 3.11240 D3 -0.00335 -0.00000 -0.00001 -0.00002 -0.00003 -0.00338 D4 3.13641 -0.00000 -0.00001 0.00000 -0.00000 3.13641 D5 -2.79857 -0.00000 0.00001 -0.00005 -0.00004 -2.79860 D6 -0.72102 -0.00000 0.00001 -0.00004 -0.00003 -0.72106 D7 1.40336 -0.00000 0.00001 -0.00004 -0.00003 1.40332 D8 3.12260 -0.00000 -0.00001 -0.00001 -0.00002 3.12258 D9 -0.00212 -0.00000 -0.00001 -0.00003 -0.00003 -0.00215 D10 -0.98797 -0.00000 -0.00000 -0.00001 -0.00002 -0.98798 D11 1.10304 -0.00000 -0.00000 -0.00002 -0.00002 1.10302 D12 -3.12441 -0.00000 -0.00000 -0.00003 -0.00003 -3.12444 D13 2.13271 0.00000 -0.00001 0.00001 0.00001 2.13271 D14 -2.05947 0.00000 -0.00000 0.00000 -0.00000 -2.05947 D15 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D16 -0.00266 0.00000 0.00001 0.00003 0.00003 -0.00263 D17 -3.13820 0.00000 0.00000 0.00001 0.00001 -3.13819 D18 -3.12515 0.00000 0.00001 0.00000 0.00001 -3.12513 D19 0.02250 0.00000 0.00001 -0.00001 -0.00001 0.02249 D20 -0.00797 -0.00000 -0.00000 -0.00005 -0.00005 -0.00802 D21 -3.11152 -0.00000 -0.00000 -0.00000 -0.00000 -3.11152 D22 0.00540 0.00000 -0.00000 0.00003 0.00002 0.00543 D23 -3.13471 0.00000 0.00000 0.00001 0.00002 -3.13470 D24 0.00632 0.00000 0.00001 0.00002 0.00003 0.00635 D25 -3.13964 0.00000 0.00000 0.00001 0.00001 -3.13963 D26 0.00606 -0.00000 -0.00000 -0.00001 -0.00001 0.00605 D27 3.14132 0.00000 0.00000 0.00000 0.00001 3.14132 D28 -0.00789 -0.00000 -0.00000 -0.00001 -0.00001 -0.00790 D29 3.13817 0.00000 0.00000 0.00001 0.00001 3.13818 D30 -0.92656 0.00000 0.00001 0.00003 0.00004 -0.92652 D31 1.24974 0.00000 0.00001 0.00003 0.00004 1.24978 D32 -2.98642 0.00000 0.00001 0.00003 0.00004 -2.98638 D33 -2.99423 0.00000 0.00001 0.00003 0.00004 -2.99419 D34 -0.81793 0.00000 0.00001 0.00003 0.00004 -0.81789 D35 1.22909 0.00000 0.00001 0.00003 0.00004 1.22913 D36 1.16773 0.00000 0.00001 0.00002 0.00003 1.16777 D37 -2.93916 -0.00000 0.00001 0.00002 0.00004 -2.93912 D38 -0.89213 -0.00000 0.00001 0.00002 0.00004 -0.89210 D39 1.14792 -0.00000 -0.00000 0.00000 0.00000 1.14792 D40 -0.93850 -0.00000 -0.00000 0.00001 0.00000 -0.93849 D41 -3.03867 -0.00000 -0.00000 0.00001 0.00001 -3.03866 D42 -3.08836 -0.00000 -0.00000 0.00001 0.00000 -3.08836 D43 1.10841 0.00000 -0.00000 0.00001 0.00001 1.10841 D44 -0.99177 0.00000 -0.00000 0.00001 0.00001 -0.99176 D45 -0.97789 -0.00000 -0.00000 0.00000 0.00000 -0.97789 D46 -3.06431 0.00000 -0.00000 0.00001 0.00000 -3.06430 D47 1.11870 0.00000 -0.00000 0.00001 0.00001 1.11871 D48 -3.10210 -0.00000 -0.00000 -0.00000 -0.00000 -3.10210 D49 0.04400 -0.00000 -0.00000 0.00000 0.00000 0.04400 D50 1.12394 -0.00000 -0.00000 0.00000 0.00000 1.12395 D51 -2.01315 -0.00000 -0.00000 0.00001 0.00000 -2.01315 D52 -0.99196 0.00000 -0.00000 0.00000 0.00000 -0.99196 D53 2.15413 0.00000 -0.00000 0.00001 0.00000 2.15413 D54 1.12840 0.00000 -0.00000 -0.00002 -0.00002 1.12839 D55 -0.97681 -0.00000 0.00000 -0.00002 -0.00002 -0.97683 D56 -3.06324 -0.00000 -0.00000 -0.00002 -0.00002 -3.06326 D57 -1.08185 0.00000 -0.00000 -0.00001 -0.00002 -1.08187 D58 3.09612 -0.00000 -0.00000 -0.00002 -0.00002 3.09610 D59 1.00969 -0.00000 -0.00000 -0.00002 -0.00002 1.00967 D60 -3.12111 -0.00000 0.00000 -0.00002 -0.00002 -3.12113 D61 1.05686 -0.00000 0.00000 -0.00002 -0.00002 1.05683 D62 -1.02958 -0.00000 0.00000 -0.00002 -0.00002 -1.02960 D63 1.96175 0.00000 0.00001 -0.00001 -0.00001 1.96175 D64 -1.22045 -0.00000 0.00000 -0.00006 -0.00006 -1.22051 D65 -2.13056 0.00000 0.00001 -0.00001 -0.00000 -2.13056 D66 0.97042 -0.00000 0.00000 -0.00006 -0.00005 0.97037 D67 -0.07514 0.00000 0.00001 -0.00000 0.00000 -0.07513 D68 3.02585 -0.00000 0.00000 -0.00005 -0.00005 3.02580 D69 -0.00141 -0.00000 -0.00000 0.00000 0.00000 -0.00141 D70 3.14116 0.00000 -0.00000 0.00000 0.00000 3.14116 D71 3.13588 -0.00000 0.00000 -0.00000 -0.00000 3.13588 D72 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D74 0.00755 -0.00000 0.00000 -0.00001 -0.00000 0.00755 D75 0.00429 0.00000 -0.00000 0.00000 0.00000 0.00429 D76 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12984 D77 -3.13879 0.00000 -0.00000 0.00000 0.00000 -3.13878 D78 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00296 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D81 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13291 0.00000 -0.00000 0.00000 0.00000 3.13291 D84 -0.00735 0.00000 -0.00000 0.00000 0.00000 -0.00735 D85 -0.00026 0.00000 0.00001 0.00000 0.00001 -0.00025 D86 -3.13983 -0.00000 0.00001 -0.00003 -0.00002 -3.13985 D87 3.13973 0.00000 0.00000 0.00002 0.00002 3.13975 D88 0.00016 -0.00000 -0.00000 -0.00001 -0.00001 0.00015 D89 -3.08826 -0.00000 -0.00000 -0.00007 -0.00007 -3.08833 D90 0.05389 -0.00000 0.00000 -0.00008 -0.00008 0.05381 D91 0.05500 -0.00000 0.00001 -0.00009 -0.00008 0.05492 D92 -3.08603 -0.00000 0.00001 -0.00009 -0.00009 -3.08612 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 0.00000 -0.00000 0.00000 0.00000 0.00172 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 -0.00190 0.00000 0.00000 -0.00000 0.00000 -0.00190 D100 3.13821 -0.00000 0.00000 -0.00000 -0.00000 3.13821 D101 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13898 D102 0.00656 -0.00000 0.00000 -0.00001 -0.00001 0.00654 D103 0.00207 0.00000 -0.00000 -0.00000 -0.00000 0.00206 D104 -3.13559 0.00000 0.00000 -0.00001 -0.00001 -3.13560 D105 3.13951 -0.00000 -0.00000 0.00000 0.00000 3.13951 D106 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00042 D107 -0.00155 -0.00000 0.00000 -0.00000 0.00000 -0.00155 D108 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D109 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D110 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13651 0.00000 -0.00000 0.00001 0.00001 3.13652 D112 -0.00316 0.00000 -0.00000 0.00001 0.00001 -0.00315 D113 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.247362D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780947 2.572252 2 9 0 -3.577340 -1.136243 1.744357 3 9 0 -7.049926 -1.127338 -1.418399 4 8 0 -0.882384 0.272365 -1.281113 5 7 0 -2.120696 2.064552 0.710523 6 7 0 1.551149 -1.021303 0.240931 7 7 0 -1.798164 2.770291 -0.409800 8 7 0 -3.446237 3.818360 0.732262 9 7 0 8.666411 1.000931 -1.655575 10 6 0 -1.573274 -0.218169 -0.146861 11 6 0 -0.893384 -1.576341 0.259442 12 6 0 -1.441630 0.809763 1.013100 13 6 0 -3.058388 -0.467120 -0.481314 14 6 0 -0.817610 -2.547526 -0.933172 15 6 0 0.479487 -1.402489 0.870247 16 6 0 -3.987401 -0.909361 0.465912 17 6 0 -3.547814 -0.261091 -1.777302 18 6 0 2.665534 -0.992964 1.063003 19 6 0 -5.327079 -1.138767 0.185832 20 6 0 -4.884944 -0.477280 -2.110778 21 6 0 -3.103579 2.706039 1.371668 22 6 0 2.425692 -1.374129 2.362065 23 6 0 -5.752354 -0.912710 -1.117626 24 6 0 3.960447 -0.571713 0.497931 25 6 0 -2.624308 3.807033 -0.350003 26 6 0 5.141014 -0.582022 1.263830 27 6 0 4.030808 -0.145452 -0.840771 28 6 0 6.350720 -0.179170 0.716412 29 6 0 5.235813 0.259365 -1.399599 30 6 0 6.407316 0.245910 -0.623332 31 6 0 7.653027 0.662129 -1.192711 32 1 0 -1.533329 -2.017703 1.027841 33 1 0 -0.382953 1.023827 1.172487 34 1 0 -1.872100 0.422282 1.935375 35 1 0 -0.168142 -2.145923 -1.711957 36 1 0 -1.810496 -2.718561 -1.355969 37 1 0 -0.414837 -3.509300 -0.604612 38 1 0 -1.071447 1.229915 -1.348874 39 1 0 -2.850938 0.070831 -2.537058 40 1 0 -6.007328 -1.479746 0.956468 41 1 0 -5.251118 -0.314299 -3.117762 42 1 0 -3.525221 2.337459 2.295959 43 1 0 3.115135 -1.436412 3.190828 44 1 0 -2.626041 4.575612 -1.110427 45 1 0 5.121414 -0.910358 2.297110 46 1 0 3.125302 -0.135332 -1.435023 47 1 0 7.252976 -0.192719 1.317744 48 1 0 5.276191 0.586640 -2.432758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465985 0.000000 3 F 8.797958 4.697015 0.000000 4 O 4.666246 4.289572 6.325866 0.000000 5 N 5.154920 3.665476 6.246421 2.951603 0.000000 6 N 2.575328 5.345550 8.760315 3.148377 4.819281 7 N 6.014080 4.802798 6.617386 2.799549 1.362798 8 N 7.242979 5.058618 6.486281 4.816752 2.198494 9 N 9.384423 12.885514 15.861558 9.583868 11.094656 10 C 3.911130 2.904452 5.695359 1.415796 2.499119 11 C 2.852478 3.098754 6.396855 2.406479 3.868575 12 C 3.742443 2.980425 6.412295 2.421769 1.458485 13 C 5.065390 2.381312 4.152878 2.433414 2.951119 14 C 3.921217 4.095972 6.410470 2.842014 5.066658 15 C 1.766574 4.158461 7.874368 3.047651 4.336685 16 C 5.269589 1.361633 3.602388 3.753625 3.519742 17 C 6.310078 3.628890 3.625463 2.763204 3.692500 18 C 2.552648 6.281580 10.028239 4.436627 5.690400 19 C 6.572979 2.343201 2.354122 4.888612 4.562613 20 C 7.452290 4.123848 2.364129 4.155815 4.696990 21 C 6.043981 3.889277 6.168703 4.230097 1.347100 22 C 1.723993 6.039416 10.204908 5.189129 5.934793 23 C 7.538368 3.601610 1.349156 5.014751 5.039360 24 C 3.998091 7.660973 11.189698 5.227856 6.631395 25 C 7.158434 5.452576 6.713834 4.049091 2.101090 26 C 4.723445 8.749158 12.494428 6.594546 7.748738 27 C 4.999806 8.096201 11.139139 4.950548 6.718008 28 C 6.101268 10.026915 13.602711 7.517432 8.763516 29 C 6.319727 9.460647 12.363765 6.119359 7.863177 30 C 6.794937 10.354210 13.550472 7.319366 8.821203 31 C 8.222375 11.746559 14.813168 8.544763 10.055583 32 H 2.777994 2.338450 6.099974 3.316535 4.136484 33 H 3.337774 3.898339 7.469185 2.614246 2.077564 34 H 3.493834 2.318045 6.360739 3.368650 2.063761 35 H 4.399527 4.958648 6.962947 2.558102 5.235358 36 H 4.789168 3.903522 5.476085 3.132512 5.219653 37 H 3.803740 4.598964 7.096505 3.870044 5.975563 38 H 5.273330 4.631013 6.426794 0.978386 2.457368 39 H 6.526805 4.507238 4.507605 2.343762 3.880072 40 H 6.967587 2.577519 2.617479 5.860179 5.265780 41 H 8.408593 5.207429 2.604721 4.775279 5.487644 42 H 5.952462 3.517611 6.182622 4.903534 2.135598 43 H 2.455798 6.853583 11.165525 6.236852 6.769238 44 H 8.090600 6.456009 7.224213 4.646226 3.142715 45 H 4.452411 8.719225 12.727671 7.088590 7.988461 46 H 4.933946 7.485699 10.223484 4.031310 6.079750 47 H 6.797643 10.879705 14.592224 8.553038 9.660731 48 H 7.142749 9.939901 12.485984 6.273206 8.171804 6 7 8 9 10 6 N 0.000000 7 N 5.100739 0.000000 8 N 6.974068 2.262499 0.000000 9 N 7.636302 10.685968 12.663172 0.000000 10 C 3.249219 3.008423 4.535903 10.421783 0.000000 11 C 2.506821 4.489958 5.986937 10.084607 1.572248 12 C 3.592461 2.448557 3.626152 10.456140 1.555469 13 C 4.698573 3.474782 4.470854 11.874551 1.542530 14 C 3.052687 5.432732 7.085750 10.151850 2.572006 15 C 1.299924 4.923242 6.533576 8.898423 2.578943 16 C 5.544248 4.370295 4.766041 12.971850 2.584811 17 C 5.536300 3.757741 4.790631 12.279854 2.561053 18 C 1.385084 6.021282 7.785370 6.883080 4.475664 19 C 6.879452 5.299883 5.330034 14.275393 3.879335 20 C 6.873848 4.792521 5.348390 13.639338 3.858921 21 C 6.069443 2.209494 1.327973 12.272093 3.633009 22 C 2.321319 6.534556 8.006108 7.792876 4.860317 23 C 7.429578 5.449875 5.578824 14.555143 4.346203 24 C 2.464325 6.719715 8.613166 5.408964 5.582367 25 C 6.410653 1.326998 1.359041 11.707223 4.165116 26 C 3.758513 7.886142 9.663686 4.843251 6.870524 27 C 2.843572 6.531784 8.607697 4.844266 5.647347 28 C 4.896034 8.739106 10.581156 3.518719 7.970975 29 C 4.231808 7.534009 9.622332 3.519154 6.939817 30 C 5.092655 8.587666 10.568470 2.595976 8.008259 31 C 6.490161 9.715055 11.698760 1.164464 9.327023 32 H 3.335573 5.006180 6.148676 10.970304 2.149382 33 H 2.964980 2.748925 4.169763 9.481004 2.167971 34 H 4.083346 3.319406 3.931760 11.148541 2.198904 35 H 2.834520 5.340576 7.231375 9.378443 2.853096 36 H 4.090407 5.569819 7.054622 11.121599 2.787503 37 H 3.281794 6.433102 8.041841 10.193908 3.518956 38 H 3.804402 1.944926 4.082989 9.745377 1.947721 39 H 5.318680 3.594530 5.008673 11.588418 2.725617 40 H 7.606099 6.135680 5.888920 15.109438 4.740226 41 H 7.619155 5.363828 5.929515 14.055797 4.728851 42 H 6.424481 3.239013 2.155100 12.885528 4.038404 43 H 3.364559 7.402795 8.758355 7.761760 5.882640 44 H 7.113407 2.106049 2.154450 11.857276 5.001712 45 H 4.121525 8.291870 9.910307 5.643026 7.160375 46 H 2.464087 5.808119 7.969563 5.660708 4.872663 47 H 5.861477 9.679203 11.441360 3.501889 8.946977 48 H 4.859016 7.675102 9.825585 3.502748 7.265550 11 12 13 14 15 11 C 0.000000 12 C 2.561653 0.000000 13 C 2.542898 2.545115 0.000000 14 C 1.539893 3.930492 3.090849 0.000000 15 C 1.512641 2.933455 3.901050 2.499178 0.000000 16 C 3.171819 3.120217 1.398529 3.832570 4.512178 17 C 3.595025 3.656376 1.400561 3.659829 4.952924 18 C 3.694853 4.485656 5.951866 4.305075 2.232413 19 C 4.455843 4.424687 2.458283 4.855108 5.852707 20 C 4.770579 4.824055 2.447767 4.713372 6.206419 21 C 4.945785 2.546863 3.674850 6.175588 5.474467 22 C 3.934232 4.641689 6.243605 4.770164 2.452354 23 C 5.093752 5.107763 2.803729 5.201763 6.559524 24 C 4.962442 5.599671 7.087588 5.364860 3.598040 25 C 5.687551 3.498629 4.298145 6.632093 6.185602 26 C 6.197696 6.732840 8.383849 6.647949 4.749517 27 C 5.244576 5.856351 7.105587 5.411622 4.137585 28 C 7.391749 7.860453 9.489403 7.727561 5.999296 29 C 6.609788 7.121257 8.376443 6.688806 5.525993 30 C 7.576286 8.037525 9.493584 7.752345 6.331442 31 C 8.953248 9.359497 10.794243 9.062061 7.744555 32 H 1.093054 2.828991 2.647199 2.153726 2.110628 33 H 2.802690 1.091799 3.480795 4.168608 2.592714 34 H 2.785881 1.089053 2.835260 4.261487 3.161368 35 H 2.176422 4.217083 3.561795 1.090687 2.764036 36 H 2.180668 4.265867 2.718684 1.092626 3.454288 37 H 2.170697 4.724997 4.032173 1.093246 2.722806 38 H 3.239361 2.427445 2.753275 3.808714 3.776169 39 H 3.790198 3.890475 2.135066 3.682752 4.987197 40 H 5.162131 5.107901 3.433493 5.625305 6.487848 41 H 5.655802 5.730597 3.432532 5.423627 7.065990 42 H 5.137295 2.884603 3.974524 6.451474 5.661939 43 H 4.967980 5.527378 7.248209 5.805897 3.511821 44 H 6.536450 4.482613 5.100182 7.351254 7.021757 45 H 6.385407 6.905146 8.650159 6.956080 4.881149 46 H 4.593208 5.267199 6.265594 4.649419 3.730991 47 H 8.330522 8.757508 10.470727 8.703224 6.895212 48 H 7.070367 7.553333 8.624601 7.014711 6.154255 16 17 18 19 20 16 C 0.000000 17 C 2.376027 0.000000 18 C 6.680199 6.870856 0.000000 19 C 1.387735 2.791056 8.041925 0.000000 20 C 2.762537 1.394941 8.206615 2.430528 0.000000 21 C 3.830490 4.349393 6.860071 4.597030 5.043234 22 C 6.703669 7.352278 1.374909 8.055858 8.617196 23 C 2.371215 2.391605 8.696115 1.389591 1.388650 24 C 7.955082 7.851570 1.474299 9.310053 9.222539 25 C 4.976757 4.409045 7.281414 5.661539 5.154235 26 C 9.169067 9.211255 2.517381 10.538170 10.579168 27 C 8.159820 7.637144 2.491305 9.466289 9.011862 28 C 10.366903 10.208148 3.789852 11.729165 11.589737 29 C 9.482286 8.807136 3.773469 10.772328 10.172421 30 C 10.515287 10.034606 4.287128 11.843484 11.412740 31 C 11.862554 11.254018 5.718624 13.176751 12.623067 32 H 2.750755 3.874618 4.322243 3.984224 4.843258 33 H 4.150725 4.513161 3.656871 5.485862 5.770709 34 H 2.899499 4.130252 4.832606 4.175482 5.124236 35 H 4.567159 3.870277 4.130308 5.588434 5.019128 36 H 3.366210 3.038907 5.372519 4.152018 3.878828 37 H 4.546308 4.662789 4.312954 5.511292 5.607453 38 H 4.046325 2.922164 4.972260 5.106504 4.247090 39 H 3.357105 1.083068 6.672598 3.874084 2.149260 40 H 2.155478 3.873993 8.687165 1.082998 3.416530 41 H 3.846271 2.168158 8.978461 3.405767 1.083819 42 H 3.755599 4.831607 7.137041 4.447862 5.402863 43 H 7.625547 8.393961 2.219555 8.966023 9.645114 44 H 5.867119 4.968711 7.983333 6.452134 5.624506 45 H 9.291060 9.600932 2.749762 10.662114 10.942771 46 H 7.402920 6.683072 2.680867 8.664687 8.045969 47 H 11.295365 11.235705 4.663680 12.666255 12.616055 48 H 9.821123 8.888832 4.640153 11.057277 10.221755 21 22 23 24 25 21 C 0.000000 22 C 6.942731 0.000000 23 C 5.129126 8.899528 0.000000 24 C 7.836297 2.544473 9.852147 0.000000 25 C 2.099056 7.726724 5.714008 7.953076 0.000000 26 C 8.876728 3.034226 11.155544 1.407283 9.064684 27 C 7.995334 3.787375 9.817107 1.406688 7.755872 28 C 9.906440 4.420627 12.263204 2.432124 9.878167 29 C 9.122039 4.971439 11.054098 2.432667 8.687296 30 C 10.024440 5.233589 12.224741 2.812989 9.712186 31 C 11.245363 6.641371 13.497777 4.244500 10.780732 32 H 4.989754 4.227079 4.860474 5.705547 6.084097 33 H 3.204890 3.879920 6.150224 4.676099 3.884313 34 H 2.655156 4.677625 5.114625 6.088750 4.152747 35 H 6.455003 4.890941 5.749562 4.940343 6.582200 36 H 6.207926 5.794529 4.342367 6.430372 6.652641 37 H 7.054463 4.629118 5.957730 5.384062 7.646915 38 H 3.702682 5.725566 5.153174 5.654778 3.170277 39 H 4.720835 7.343851 3.376440 7.484584 4.335179 40 H 5.111256 8.550011 2.165273 10.019547 6.411062 41 H 5.821455 9.491321 2.147062 9.899113 5.616582 42 H 1.080717 7.013817 5.213087 8.229910 3.157912 43 H 7.690361 1.079841 9.872659 2.951940 8.542388 44 H 3.143906 8.542695 6.316294 8.512556 1.081186 45 H 9.032458 2.736096 11.397335 2.167849 9.447603 46 H 7.399315 4.054867 8.917277 2.150396 7.055319 47 H 10.754717 5.078288 13.250963 3.414159 10.786109 48 H 9.443837 5.912723 11.207427 3.414953 8.782180 26 27 28 29 30 26 C 0.000000 27 C 2.419194 0.000000 28 C 1.387568 2.794271 0.000000 29 C 2.794776 1.388598 2.431631 0.000000 30 C 2.418754 2.418313 1.406702 1.405415 0.000000 31 C 3.727293 3.727804 2.459378 2.459257 1.431512 32 H 6.831086 6.160897 8.101569 7.543129 8.420461 33 H 5.753374 4.990161 6.855476 6.226601 7.066674 34 H 7.116416 6.547796 8.334410 7.853090 8.667573 35 H 6.283967 4.732022 7.229153 5.923320 7.081146 36 H 7.729919 6.403682 8.794812 7.649864 8.766829 37 H 6.551909 5.579875 7.655562 6.838471 7.787408 38 H 6.978826 5.308748 7.831953 6.381698 7.578033 39 H 8.873797 7.091022 9.763098 8.168532 9.455595 40 H 11.188651 10.284677 12.428615 11.618252 12.633172 41 H 11.281243 9.558627 12.219730 10.642223 11.935456 42 H 9.202842 8.549707 10.313224 9.733003 10.561825 43 H 2.923609 4.331146 4.262910 5.333381 5.311919 44 H 9.621093 8.165464 10.321217 8.973426 10.029214 45 H 1.084369 3.408930 2.131768 3.879046 3.394036 46 H 3.398004 1.083133 3.877358 2.147393 3.402323 47 H 2.148219 3.878633 1.084367 3.414276 2.162247 48 H 3.879279 2.149735 3.414432 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823517 0.000000 33 H 8.384627 3.255026 0.000000 34 H 10.028484 2.625245 1.778036 0.000000 35 H 8.326192 3.063767 4.291093 4.775163 0.000000 36 H 10.050571 2.500114 4.736712 4.549905 1.775378 37 H 9.101490 2.478061 4.869121 4.902294 1.773659 38 H 8.744325 4.050819 2.621786 3.475573 3.513414 39 H 10.606139 4.336654 4.556301 4.591764 3.576616 40 H 13.993280 4.506790 6.160206 4.655757 6.454484 41 H 13.083432 5.823192 6.625395 6.123276 5.582811 42 H 11.829234 4.954109 3.586317 2.555530 6.887241 43 H 6.649192 5.159906 4.728963 5.468402 5.943115 44 H 10.999153 7.016981 4.781038 5.205333 7.182071 45 H 4.589187 6.864610 5.941709 7.128536 6.751196 46 H 4.603797 5.595700 4.522235 6.053474 3.868585 47 H 2.682013 8.978517 7.733595 9.166608 8.250279 48 H 2.681933 8.070187 6.724198 8.378882 6.134103 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017052 4.842026 0.000000 39 H 3.202842 4.741969 2.433485 0.000000 40 H 4.949285 6.150773 6.084388 4.956995 0.000000 41 H 4.552172 6.317718 4.794081 2.499281 4.304586 42 H 6.468400 7.229964 4.531277 5.380550 4.746171 43 H 6.824889 5.582377 6.726490 8.406812 9.392208 44 H 7.343730 8.397087 3.696932 4.730636 7.236886 45 H 8.041515 6.769384 7.498367 9.374984 11.223655 46 H 5.571483 4.960426 4.414072 6.080497 9.535807 47 H 9.781367 8.572661 8.856115 10.817488 13.327514 48 H 7.893349 7.246147 6.471562 8.144149 11.961380 41 42 43 44 45 41 H 0.000000 42 H 6.270480 0.000000 43 H 10.538104 7.690073 0.000000 44 H 5.901835 4.173886 9.359825 0.000000 45 H 11.716038 9.236483 2.258455 10.086141 0.000000 46 H 8.545646 8.016507 4.805351 7.441526 4.302783 47 H 13.268040 11.114326 4.709240 11.235123 2.453104 48 H 10.587973 10.143520 6.355126 8.950181 4.963528 46 47 48 46 H 0.000000 47 H 4.961724 0.000000 48 H 2.478516 4.310609 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690512 0.0620945 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3603054333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000002 -0.000005 0.000007 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2464 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2431 663. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000002449 -0.000001349 2 9 0.000000834 -0.000002838 -0.000000636 3 9 -0.000000630 0.000000658 -0.000000461 4 8 -0.000000460 0.000002528 0.000001090 5 7 0.000000800 -0.000001185 0.000004589 6 7 -0.000000607 0.000001311 -0.000000857 7 7 -0.000002473 -0.000000057 0.000004125 8 7 -0.000000329 -0.000001421 0.000005212 9 7 -0.000001010 0.000003350 0.000000155 10 6 -0.000000812 -0.000000728 -0.000000207 11 6 0.000000519 -0.000000142 -0.000001677 12 6 -0.000000069 -0.000002272 0.000001054 13 6 0.000000294 0.000000236 0.000001133 14 6 -0.000000033 0.000001778 -0.000002345 15 6 0.000001169 -0.000002424 -0.000003322 16 6 0.000001249 -0.000000614 -0.000000820 17 6 -0.000000244 0.000001784 0.000000232 18 6 0.000001526 -0.000001481 -0.000001630 19 6 -0.000001402 -0.000001137 -0.000001841 20 6 -0.000000319 0.000002104 0.000000021 21 6 -0.000000265 -0.000003510 0.000003502 22 6 -0.000000029 -0.000003106 -0.000002533 23 6 0.000000864 0.000000465 0.000001443 24 6 -0.000000449 -0.000000036 -0.000001625 25 6 0.000000577 0.000001157 0.000004082 26 6 0.000000109 -0.000000751 -0.000001852 27 6 -0.000000059 0.000001371 0.000000470 28 6 0.000000006 0.000000349 -0.000002200 29 6 -0.000000072 0.000002546 -0.000000324 30 6 -0.000000261 0.000001622 -0.000000002 31 6 0.000000636 0.000002583 -0.000000573 32 1 0.000000303 -0.000001751 -0.000001867 33 1 0.000000111 -0.000001522 0.000001230 34 1 0.000000107 -0.000003027 0.000001370 35 1 0.000000018 0.000002028 -0.000002684 36 1 -0.000000028 0.000001424 -0.000003278 37 1 0.000000548 0.000000542 -0.000004389 38 1 0.000000236 0.000001481 0.000001825 39 1 -0.000000654 0.000002719 0.000000427 40 1 0.000000676 -0.000002080 -0.000000650 41 1 -0.000000289 0.000003219 0.000000655 42 1 0.000000062 -0.000003582 0.000003836 43 1 0.000000639 -0.000003553 -0.000002157 44 1 -0.000001079 0.000001339 0.000006479 45 1 0.000000440 -0.000002350 -0.000001657 46 1 -0.000000433 0.000002283 -0.000000833 47 1 0.000000208 -0.000000685 -0.000001271 48 1 -0.000000455 0.000003822 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006479 RMS 0.000001844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001711 RMS 0.000000351 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.41D-10 DEPred=-4.25D-10 R= 5.66D-01 Trust test= 5.66D-01 RLast= 2.63D-04 DXMaxT set to 3.71D-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 --- 0.00060 0.00241 0.00312 0.00420 0.00527 Eigenvalues --- 0.00723 0.00961 0.01389 0.01405 0.01474 Eigenvalues --- 0.01725 0.01741 0.01879 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02129 Eigenvalues --- 0.02130 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02247 0.02396 Eigenvalues --- 0.02444 0.02608 0.02919 0.03759 0.04268 Eigenvalues --- 0.04777 0.04887 0.05331 0.05505 0.05574 Eigenvalues --- 0.05622 0.05709 0.05820 0.06086 0.06772 Eigenvalues --- 0.07935 0.08225 0.08364 0.09413 0.12483 Eigenvalues --- 0.14658 0.15252 0.15602 0.15995 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16025 0.16058 0.16131 0.16192 0.17249 Eigenvalues --- 0.17909 0.18942 0.19783 0.20521 0.21946 Eigenvalues --- 0.22334 0.22647 0.22770 0.23729 0.23953 Eigenvalues --- 0.24195 0.24335 0.24831 0.24995 0.25014 Eigenvalues --- 0.25169 0.25461 0.25644 0.25769 0.26044 Eigenvalues --- 0.26811 0.27517 0.28483 0.29189 0.30159 Eigenvalues --- 0.31189 0.31728 0.33569 0.34191 0.34442 Eigenvalues --- 0.34539 0.34663 0.34671 0.34816 0.35110 Eigenvalues --- 0.35354 0.35437 0.35448 0.35528 0.35541 Eigenvalues --- 0.35635 0.35663 0.35757 0.35902 0.36088 Eigenvalues --- 0.36633 0.40585 0.40943 0.41134 0.41440 Eigenvalues --- 0.41942 0.42568 0.43964 0.44515 0.45219 Eigenvalues --- 0.45653 0.46149 0.46436 0.46982 0.47106 Eigenvalues --- 0.47597 0.47928 0.48396 0.49948 0.50224 Eigenvalues --- 0.51254 0.52810 0.53662 0.54731 0.59923 Eigenvalues --- 0.62766 0.63478 1.25550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.05196924D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.98484823D-04 Quartic linear search produced a step of -0.29857. Iteration 1 RMS(Cart)= 0.00004695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 -0.00000 0.00000 0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 -0.00000 0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 0.00000 0.00000 -0.00000 0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 -0.00000 0.00000 0.00000 2.50951 R14 2.56822 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 -0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91496 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62595 -0.00000 -0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65826 -0.00000 -0.00000 -0.00000 -0.00000 2.65825 R42 2.04314 0.00000 0.00000 0.00000 0.00000 2.04315 R43 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04682 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 -0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R49 2.65585 -0.00000 -0.00000 0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 0.00000 0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 -0.00000 -0.00000 -0.00000 1.55784 A2 1.87578 0.00000 0.00000 0.00001 0.00001 1.87579 A3 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A4 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79302 0.00000 0.00000 -0.00000 0.00000 1.79302 A9 1.87057 0.00000 -0.00000 0.00000 0.00000 1.87058 A10 1.90410 -0.00000 -0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A12 1.91937 0.00000 -0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 -0.00000 0.00000 -0.00000 0.00000 1.91023 A14 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92818 A15 1.94545 -0.00000 -0.00000 0.00000 -0.00000 1.94545 A16 1.97963 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 0.00000 0.00000 -0.00000 0.00000 1.85178 A18 1.91831 0.00000 -0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 -0.00000 -0.00000 0.00000 -0.00000 1.86911 A21 1.95459 -0.00000 -0.00000 -0.00000 -0.00000 1.95458 A22 1.88923 0.00000 0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 0.00000 -0.00000 0.00000 0.00000 1.87314 A24 1.89706 0.00000 0.00000 -0.00000 -0.00000 1.89705 A25 1.94223 0.00000 -0.00000 0.00000 0.00000 1.94223 A26 1.90647 -0.00000 0.00000 0.00000 0.00000 1.90648 A27 2.14568 -0.00000 -0.00000 0.00000 -0.00000 2.14568 A28 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A29 2.02764 0.00000 0.00000 -0.00000 0.00000 2.02764 A30 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A31 1.93232 0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91793 0.00000 0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 0.00000 0.00000 0.00000 0.00000 1.97866 A37 2.10644 -0.00000 -0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 -0.00000 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1.92708 A58 2.10407 -0.00000 0.00000 -0.00000 0.00000 2.10407 A59 2.25204 -0.00000 -0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A61 2.08426 -0.00000 -0.00000 -0.00000 -0.00000 2.08426 A62 2.13023 0.00000 0.00000 -0.00000 0.00000 2.13023 A63 2.12484 0.00000 -0.00000 -0.00000 -0.00000 2.12484 A64 2.08895 -0.00000 -0.00000 0.00000 0.00000 2.08895 A65 2.06939 -0.00000 0.00000 -0.00000 -0.00000 2.06939 A66 2.00305 -0.00000 -0.00000 -0.00000 -0.00000 2.00305 A67 2.12314 0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15699 0.00000 0.00000 -0.00000 -0.00000 2.15699 A69 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A70 2.10093 -0.00000 -0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A73 2.07503 0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 -0.00000 0.00000 -0.00000 -0.00000 2.09665 A75 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A76 2.09786 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.056836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763630 -1.780938 2.572270 2 9 0 -3.577341 -1.136239 1.744359 3 9 0 -7.049915 -1.127335 -1.418412 4 8 0 -0.882369 0.272358 -1.281095 5 7 0 -2.120691 2.064550 0.710517 6 7 0 1.551147 -1.021301 0.240942 7 7 0 -1.798136 2.770284 -0.409804 8 7 0 -3.446255 3.818343 0.732197 9 7 0 8.666392 1.000958 -1.655593 10 6 0 -1.573268 -0.218173 -0.146848 11 6 0 -0.893386 -1.576343 0.259466 12 6 0 -1.441632 0.809762 1.013110 13 6 0 -3.058380 -0.467119 -0.481309 14 6 0 -0.817626 -2.547541 -0.933138 15 6 0 0.479489 -1.402493 0.870261 16 6 0 -3.987398 -0.909356 0.465913 17 6 0 -3.547800 -0.261091 -1.777300 18 6 0 2.665536 -0.992965 1.063009 19 6 0 -5.327075 -1.138762 0.185828 20 6 0 -4.884929 -0.477278 -2.110780 21 6 0 -3.103606 2.706029 1.371621 22 6 0 2.425698 -1.374125 2.362073 23 6 0 -5.752344 -0.912705 -1.117631 24 6 0 3.960445 -0.571712 0.497931 25 6 0 -2.624290 3.807019 -0.350041 26 6 0 5.141030 -0.582097 1.263800 27 6 0 4.030784 -0.145372 -0.840746 28 6 0 6.350732 -0.179238 0.716379 29 6 0 5.235786 0.259451 -1.399578 30 6 0 6.407307 0.245923 -0.623340 31 6 0 7.653014 0.662149 -1.192724 32 1 0 -1.533329 -2.017694 1.027874 33 1 0 -0.382955 1.023825 1.172504 34 1 0 -1.872111 0.422286 1.935383 35 1 0 -0.168159 -2.145951 -1.711931 36 1 0 -1.810514 -2.718574 -1.355929 37 1 0 -0.414856 -3.509314 -0.604572 38 1 0 -1.071403 1.229915 -1.348848 39 1 0 -2.850921 0.070827 -2.537055 40 1 0 -6.007326 -1.479739 0.956463 41 1 0 -5.251098 -0.314299 -3.117767 42 1 0 -3.525274 2.337451 2.295902 43 1 0 3.115142 -1.436396 3.190835 44 1 0 -2.626007 4.575595 -1.110469 45 1 0 5.121447 -0.910504 2.297059 46 1 0 3.125265 -0.135196 -1.434977 47 1 0 7.253002 -0.192847 1.317689 48 1 0 5.276147 0.586788 -2.432718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465994 0.000000 3 F 8.797967 4.697017 0.000000 4 O 4.666236 4.289568 6.325869 0.000000 5 N 5.154921 3.665475 6.246416 2.951595 0.000000 6 N 2.575329 5.345546 8.760306 3.148357 4.819271 7 N 6.014069 4.802802 6.617394 2.799537 1.362798 8 N 7.242993 5.058610 6.486232 4.816728 2.198495 9 N 9.384424 12.885507 15.861531 9.583838 11.094632 10 C 3.911129 2.904448 5.695358 1.415796 2.499114 11 C 2.852477 3.098744 6.396853 2.406481 3.868570 12 C 3.742443 2.980419 6.412291 2.421767 1.458485 13 C 5.065395 2.381311 4.152878 2.433415 2.951111 14 C 3.921216 4.095949 6.410453 2.842023 5.066652 15 C 1.766576 4.158463 7.874367 3.047642 4.336686 16 C 5.269597 1.361633 3.602389 3.753624 3.519737 17 C 6.310081 3.628890 3.625463 2.763207 3.692490 18 C 2.552650 6.281583 10.028235 4.436609 5.690397 19 C 6.572989 2.343202 2.354122 4.888613 4.562610 20 C 7.452295 4.123847 2.364130 4.155817 4.696980 21 C 6.044000 3.889264 6.168656 4.230077 1.347099 22 C 1.723992 6.039424 10.204911 5.189113 5.934794 23 C 7.538376 3.601610 1.349157 5.014753 5.039353 24 C 3.998091 7.660972 11.189687 5.227833 6.631386 25 C 7.158433 5.452579 6.713823 4.049071 2.101093 26 C 4.723446 8.749172 12.494426 6.594538 7.748771 27 C 4.999805 8.096181 11.139112 4.950503 6.717947 28 C 6.101269 10.026925 13.602703 7.517419 8.763539 29 C 6.319726 9.460629 12.363736 6.119315 7.863119 30 C 6.794938 10.354205 13.550453 7.319338 8.821186 31 C 8.222375 11.746554 14.813146 8.544735 10.055563 32 H 2.777991 2.338440 6.099981 3.316538 4.136475 33 H 3.337769 3.898332 7.469182 2.614243 2.077562 34 H 3.493844 2.318038 6.360733 3.368650 2.063764 35 H 4.399527 4.958627 6.962923 2.558111 5.235356 36 H 4.789168 3.903492 5.476062 3.132527 5.219644 37 H 3.803740 4.598942 7.096489 3.870051 5.975558 38 H 5.273305 4.631019 6.426824 0.978386 2.457357 39 H 6.526807 4.507238 4.507604 2.343768 3.880064 40 H 6.967596 2.577518 2.617482 5.860178 5.265777 41 H 8.408597 5.207429 2.604721 4.775282 5.487634 42 H 5.952495 3.517588 6.182553 4.903515 2.135597 43 H 2.455798 6.853592 11.165530 6.236834 6.769236 44 H 8.090594 6.456015 7.224209 4.646207 3.142718 45 H 4.452412 8.719252 12.727678 7.088594 7.988531 46 H 4.933946 7.485666 10.223448 4.031242 6.079645 47 H 6.797644 10.879723 14.592222 8.553032 9.660777 48 H 7.142747 9.939871 12.485945 6.273150 8.171714 6 7 8 9 10 6 N 0.000000 7 N 5.100713 0.000000 8 N 6.974060 2.262497 0.000000 9 N 7.636301 10.685918 12.663152 0.000000 10 C 3.249210 3.008418 4.535886 10.421767 0.000000 11 C 2.506822 4.489951 5.986924 10.084607 1.572247 12 C 3.592458 2.448556 3.626153 10.456131 1.555468 13 C 4.698564 3.474781 4.470819 11.874530 1.542529 14 C 3.052696 5.432728 7.085726 10.151865 2.572004 15 C 1.299923 4.923231 6.533579 8.898421 2.578942 16 C 5.544242 4.370297 4.766013 12.971834 2.584808 17 C 5.536288 3.757739 4.790581 12.279824 2.561053 18 C 1.385085 6.021261 7.785378 6.883080 4.475659 19 C 6.879446 5.299889 5.329999 14.275376 3.879333 20 C 6.873837 4.792522 5.348333 13.639306 3.858920 21 C 6.069444 2.209492 1.327974 12.272088 3.632993 22 C 2.321319 6.534539 8.006126 7.792877 4.860313 23 C 7.429568 5.449880 5.578775 14.555118 4.346201 24 C 2.464323 6.719685 8.613168 5.408964 5.582357 25 C 6.410632 1.326998 1.359041 11.707175 4.165105 26 C 3.758510 7.886154 9.663744 4.843253 6.870529 27 C 2.843572 6.531697 8.607630 4.844266 5.647318 28 C 4.896032 8.739108 10.581203 3.518720 7.970976 29 C 4.231808 7.533922 9.622266 3.519153 6.939789 30 C 5.092654 8.587624 10.568460 2.595976 8.008246 31 C 6.490160 9.715010 11.698746 1.164464 9.327009 32 H 3.335574 5.006173 6.148661 10.970303 2.149382 33 H 2.964979 2.748918 4.169773 9.480999 2.167970 34 H 4.083352 3.319408 3.931767 11.148543 2.198905 35 H 2.834531 5.340573 7.231354 9.378459 2.853094 36 H 4.090415 5.569817 7.054587 11.121613 2.787502 37 H 3.281809 6.433097 8.041821 10.193933 3.518955 38 H 3.804362 1.944911 4.082968 9.745315 1.947724 39 H 5.318666 3.594527 5.008624 11.588383 2.725620 40 H 7.606092 6.135687 5.888892 15.109424 4.740222 41 H 7.619141 5.363829 5.929453 14.055760 4.728851 42 H 6.424494 3.239011 2.155101 12.885544 4.038386 43 H 3.364558 7.402774 8.758374 7.761761 5.882635 44 H 7.113380 2.106051 2.154450 11.857212 5.001703 45 H 4.121521 8.291920 9.910414 5.643029 7.160392 46 H 2.464090 5.807983 7.969441 5.660707 4.872615 47 H 5.861474 9.679229 11.441440 3.501892 8.946986 48 H 4.859016 7.674979 9.825474 3.502745 7.265511 11 12 13 14 15 11 C 0.000000 12 C 2.561650 0.000000 13 C 2.542897 2.545111 0.000000 14 C 1.539892 3.930489 3.090839 0.000000 15 C 1.512640 2.933459 3.901049 2.499177 0.000000 16 C 3.171814 3.120211 1.398527 3.832551 4.512179 17 C 3.595027 3.656373 1.400561 3.659824 4.952922 18 C 3.694853 4.485660 5.951861 4.305081 2.232413 19 C 4.455839 4.424682 2.458283 4.855088 5.852708 20 C 4.770579 4.824050 2.447767 4.713363 6.206417 21 C 4.945773 2.546864 3.674814 6.175566 5.474476 22 C 3.934230 4.641692 6.243604 4.770164 2.452353 23 C 5.093749 5.107758 2.803729 5.201747 6.559523 24 C 4.962441 5.599671 7.087577 5.364868 3.598038 25 C 5.687541 3.498630 4.298130 6.632079 6.185596 26 C 6.197692 6.732871 8.383851 6.647938 4.749514 27 C 5.244578 5.856313 7.105558 5.411656 4.137583 28 C 7.391746 7.860477 9.489400 7.727555 5.999294 29 C 6.609789 7.121223 8.376414 6.688838 5.525992 30 C 7.576287 8.037519 9.493568 7.752358 6.331441 31 C 8.953248 9.359491 10.794226 9.062076 7.744553 32 H 1.093054 2.828981 2.647205 2.153726 2.110628 33 H 2.802687 1.091799 3.480791 4.168611 2.592717 34 H 2.785879 1.089053 2.835256 4.261482 3.161380 35 H 2.176422 4.217087 3.561781 1.090688 2.764035 36 H 2.180668 4.265861 2.718672 1.092626 3.454288 37 H 2.170697 4.724995 4.032166 1.093246 2.722807 38 H 3.239359 2.427436 2.753293 3.808725 3.776147 39 H 3.790203 3.890475 2.135068 3.682755 4.987194 40 H 5.162123 5.107894 3.433492 5.625280 6.487847 41 H 5.655803 5.730593 3.432532 5.423620 7.065986 42 H 5.137284 2.884606 3.974481 6.451449 5.661957 43 H 4.967979 5.527377 7.248208 5.805899 3.511820 44 H 6.536440 4.482615 5.100172 7.351242 7.021747 45 H 6.385401 6.905204 8.650173 6.956051 4.881145 46 H 4.593213 5.267127 6.265550 4.649477 3.730991 47 H 8.330518 8.757548 10.470731 8.703208 6.895209 48 H 7.070370 7.553277 8.624561 7.014757 6.154253 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680198 6.870847 0.000000 19 C 1.387736 2.791057 8.041924 0.000000 20 C 2.762536 1.394941 8.206607 2.430527 0.000000 21 C 3.830457 4.349346 6.860088 4.596992 5.043181 22 C 6.703673 7.352274 1.374909 8.055863 8.617193 23 C 2.371215 2.391605 8.696110 1.389590 1.388650 24 C 7.955076 7.851554 1.474298 9.310047 9.222523 25 C 4.976750 4.409021 7.281402 5.661533 5.154212 26 C 9.169074 9.211249 2.517379 10.538175 10.579161 27 C 8.159796 7.637111 2.491304 9.466267 9.011830 28 C 10.366906 10.208137 3.789851 11.729167 11.589725 29 C 9.482262 8.807101 3.773468 10.772305 10.172386 30 C 10.515276 10.034582 4.287127 11.843472 11.412716 31 C 11.862541 11.253992 5.718624 13.176737 12.623040 32 H 2.750757 3.874629 4.322242 3.984228 4.843269 33 H 4.150719 4.513158 3.656875 5.485858 5.770705 34 H 2.899492 4.130249 4.832620 4.175476 5.124230 35 H 4.567139 3.870264 4.130314 5.588411 5.019110 36 H 3.366185 3.038904 5.372524 4.151990 3.878818 37 H 4.546292 4.662787 4.312964 5.511275 5.607447 38 H 4.046340 2.922193 4.972219 5.106526 4.247120 39 H 3.357105 1.083068 6.672587 3.874085 2.149260 40 H 2.155477 3.873994 8.687165 1.082998 3.416531 41 H 3.846270 2.168157 8.978450 3.405767 1.083819 42 H 3.755552 4.831553 7.137074 4.447803 5.402796 43 H 7.625552 8.393957 2.219554 8.966030 9.645111 44 H 5.867117 4.968692 7.983314 6.452134 5.624489 45 H 9.291079 9.600937 2.749760 10.662130 10.942774 46 H 7.402884 6.683026 2.680868 8.664653 8.045927 47 H 11.295375 11.235700 4.663678 12.666263 12.616048 48 H 9.821088 8.888786 4.640152 11.057243 10.221709 21 22 23 24 25 21 C 0.000000 22 C 6.942756 0.000000 23 C 5.129076 8.899529 0.000000 24 C 7.836309 2.544473 9.852136 0.000000 25 C 2.099058 7.726720 5.713993 7.953054 0.000000 26 C 8.876791 3.034228 11.155542 1.407283 9.064713 27 C 7.995285 3.787372 9.817080 1.406688 7.755785 28 C 9.906493 4.420629 12.263197 2.432124 9.878183 29 C 9.121992 4.971437 11.054069 2.432667 8.687207 30 C 10.024443 5.233589 12.224723 2.812989 9.712149 31 C 11.245363 6.641372 13.497756 4.244501 10.780691 32 H 4.989738 4.227075 4.860481 5.705546 6.084088 33 H 3.204902 3.879920 6.150219 4.676100 3.884313 34 H 2.655163 4.677640 5.114617 6.088760 4.152753 35 H 6.454986 4.890942 5.749540 4.940353 6.582186 36 H 6.207892 5.794530 4.342346 6.430379 6.652624 37 H 7.054445 4.629121 5.957716 5.384076 7.646902 38 H 3.702663 5.725528 5.153202 5.654728 3.170259 39 H 4.720793 7.343844 3.376441 7.484564 4.335150 40 H 5.111222 8.550016 2.165273 10.019541 6.411060 41 H 5.821401 9.491316 2.147063 9.899094 5.616555 42 H 1.080717 7.013861 5.213019 8.229940 3.157913 43 H 7.690387 1.079841 9.872661 2.951939 8.542382 44 H 3.143907 8.542684 6.316287 8.512525 1.081186 45 H 9.032566 2.736099 11.397344 2.167849 9.447677 46 H 7.399215 4.054865 8.917240 2.150396 7.055177 47 H 10.754800 5.078289 13.250962 3.414158 10.786155 48 H 9.443751 5.912721 11.207387 3.414952 8.782046 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794270 0.000000 29 C 2.794775 1.388598 2.431630 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727804 2.459378 2.459257 1.431512 32 H 6.831081 6.160899 8.101565 7.543131 8.420461 33 H 5.753411 4.990120 6.855505 6.226566 7.066672 34 H 7.116456 6.547770 8.334443 7.853068 8.667579 35 H 6.283956 4.732061 7.229148 5.923355 7.081161 36 H 7.729908 6.403713 8.794807 7.649894 8.766842 37 H 6.551892 5.579928 7.655554 6.838522 7.787430 38 H 6.978800 5.308662 7.831919 6.381614 7.577975 39 H 8.873787 7.090985 9.763082 8.168492 9.455567 40 H 11.188657 10.284655 12.428617 11.618230 12.633162 41 H 11.281231 9.558593 12.219712 10.642185 11.935427 42 H 9.202924 8.549677 10.313297 9.732976 10.561847 43 H 2.923612 4.331142 4.262912 5.333377 5.311918 44 H 9.621113 8.165363 10.321223 8.973320 10.029164 45 H 1.084370 3.408929 2.131769 3.879045 3.394037 46 H 3.398004 1.083133 3.877358 2.147393 3.402323 47 H 2.148219 3.878632 1.084367 3.414275 2.162247 48 H 3.879278 2.149735 3.414431 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823518 0.000000 33 H 8.384623 3.255014 0.000000 34 H 10.028488 2.625233 1.778038 0.000000 35 H 8.326208 3.063767 4.291105 4.775164 0.000000 36 H 10.050586 2.500116 4.736713 4.549894 1.775378 37 H 9.101514 2.478062 4.869124 4.902289 1.773658 38 H 8.744265 4.050820 2.621764 3.475568 3.513424 39 H 10.606108 4.336667 4.556302 4.591764 3.576611 40 H 13.993268 4.506788 6.160199 4.655748 6.454458 41 H 13.083400 5.823203 6.625391 6.123270 5.582794 42 H 11.829254 4.954091 3.586335 2.555539 6.887223 43 H 6.649192 5.159903 4.728957 5.468414 5.943118 44 H 10.999096 7.016973 4.781037 5.205339 7.182058 45 H 4.589188 6.864601 5.941776 7.128604 6.751167 46 H 4.603797 5.595707 4.522156 6.053419 3.868654 47 H 2.682014 8.978512 7.733642 9.166658 8.250263 48 H 2.681933 8.070191 6.724140 8.378840 6.134155 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842034 0.000000 39 H 3.202851 4.741973 2.433517 0.000000 40 H 4.949252 6.150749 6.084408 4.956996 0.000000 41 H 4.552167 6.317714 4.794113 2.499280 4.304587 42 H 6.468358 7.229945 4.531260 5.380503 4.746116 43 H 6.824891 5.582382 6.726448 8.406804 9.392216 44 H 7.343717 8.397076 3.696917 4.730611 7.236891 45 H 8.041488 6.769337 7.498361 9.374984 11.223672 46 H 5.571536 4.960515 4.413952 6.080446 9.535775 47 H 9.781352 8.572636 8.856093 10.817478 13.327523 48 H 7.893393 7.246219 6.471458 8.144098 11.961347 41 42 43 44 45 41 H 0.000000 42 H 6.270411 0.000000 43 H 10.538099 7.690121 0.000000 44 H 5.901815 4.173887 9.359810 0.000000 45 H 11.716036 9.236612 2.258463 10.086207 0.000000 46 H 8.545603 8.016428 4.805347 7.441370 4.302783 47 H 13.268027 11.114429 4.709243 11.235160 2.453105 48 H 10.587924 10.143455 6.355121 8.950026 4.963528 46 47 48 46 H 0.000000 47 H 4.961724 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690517 0.0620948 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3627279873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 1015. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1481 489. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000730 -0.000003078 -0.000002247 2 9 0.000000468 -0.000002792 -0.000000498 3 9 -0.000000154 0.000000816 -0.000000211 4 8 -0.000000181 0.000001299 0.000000875 5 7 -0.000000283 -0.000000652 0.000003147 6 7 0.000000058 -0.000000225 -0.000001295 7 7 -0.000000704 0.000000533 0.000004087 8 7 -0.000000236 -0.000001734 0.000005796 9 7 -0.000000557 0.000003340 0.000000032 10 6 -0.000000320 -0.000000054 -0.000000151 11 6 0.000000530 -0.000000683 -0.000002031 12 6 0.000000100 -0.000001701 0.000001335 13 6 0.000000206 0.000000240 0.000000205 14 6 0.000000120 0.000001359 -0.000002770 15 6 0.000000305 -0.000000987 -0.000001928 16 6 0.000000389 -0.000001165 -0.000000728 17 6 -0.000000249 0.000001811 0.000000371 18 6 0.000000458 -0.000000855 -0.000001570 19 6 -0.000000258 -0.000001027 -0.000000775 20 6 -0.000000272 0.000001964 0.000000278 21 6 -0.000000419 -0.000002437 0.000004264 22 6 0.000000578 -0.000002798 -0.000002087 23 6 0.000000099 0.000000453 0.000000205 24 6 0.000000019 -0.000000148 -0.000001357 25 6 -0.000000256 -0.000000064 0.000004821 26 6 0.000000279 -0.000000794 -0.000001526 27 6 -0.000000131 0.000001519 -0.000000461 28 6 0.000000099 0.000000104 -0.000001453 29 6 -0.000000211 0.000002537 -0.000000369 30 6 -0.000000126 0.000001670 -0.000000452 31 6 -0.000000109 0.000002631 -0.000000355 32 1 0.000000362 -0.000001677 -0.000002208 33 1 0.000000060 -0.000001540 0.000001474 34 1 0.000000198 -0.000002719 0.000001029 35 1 -0.000000003 0.000002116 -0.000002608 36 1 0.000000141 0.000001416 -0.000003117 37 1 0.000000475 0.000000642 -0.000004371 38 1 -0.000000545 0.000001552 0.000001864 39 1 -0.000000504 0.000002830 0.000000638 40 1 0.000000434 -0.000002105 -0.000000759 41 1 -0.000000416 0.000003219 0.000000615 42 1 0.000000051 -0.000003494 0.000003776 43 1 0.000000662 -0.000003683 -0.000002176 44 1 -0.000000898 0.000001100 0.000006417 45 1 0.000000531 -0.000002208 -0.000001855 46 1 -0.000000273 0.000002273 -0.000000608 47 1 0.000000225 -0.000000645 -0.000001302 48 1 -0.000000473 0.000003844 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000093 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.34D-10 DEPred=-9.06D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.86D-04 DXMaxT set to 3.71D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00073 0.00240 0.00325 0.00416 0.00535 Eigenvalues --- 0.00742 0.00967 0.01367 0.01400 0.01465 Eigenvalues --- 0.01739 0.01744 0.01876 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02120 0.02128 Eigenvalues --- 0.02130 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02253 0.02400 Eigenvalues --- 0.02444 0.02611 0.02923 0.03760 0.04347 Eigenvalues --- 0.04764 0.04878 0.05375 0.05508 0.05597 Eigenvalues --- 0.05623 0.05736 0.05832 0.06095 0.06834 Eigenvalues --- 0.07923 0.08230 0.08357 0.09425 0.12571 Eigenvalues --- 0.14295 0.15387 0.15435 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16010 Eigenvalues --- 0.16016 0.16080 0.16127 0.16225 0.17233 Eigenvalues --- 0.17948 0.18986 0.19630 0.20310 0.21971 Eigenvalues --- 0.22393 0.22729 0.22963 0.23892 0.23998 Eigenvalues --- 0.24293 0.24406 0.24828 0.24997 0.25012 Eigenvalues --- 0.25151 0.25490 0.25752 0.25920 0.26487 Eigenvalues --- 0.26809 0.27645 0.28604 0.29408 0.30052 Eigenvalues --- 0.31161 0.31740 0.33521 0.34226 0.34438 Eigenvalues --- 0.34539 0.34646 0.34675 0.34820 0.35111 Eigenvalues --- 0.35312 0.35433 0.35446 0.35531 0.35548 Eigenvalues --- 0.35629 0.35657 0.35693 0.35909 0.36076 Eigenvalues --- 0.36449 0.40662 0.41061 0.41263 0.41573 Eigenvalues --- 0.41987 0.42633 0.43950 0.44360 0.45220 Eigenvalues --- 0.45609 0.46140 0.46479 0.46923 0.47106 Eigenvalues --- 0.47424 0.47957 0.48375 0.49224 0.50401 Eigenvalues --- 0.51294 0.52944 0.53667 0.54653 0.60005 Eigenvalues --- 0.62867 0.63408 1.25667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.61639579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.25228156D-04 Quartic linear search produced a step of -0.08305. Iteration 1 RMS(Cart)= 0.00007231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 -0.00000 0.00000 0.00000 2.57311 R4 2.54954 0.00000 -0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 0.00000 -0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 -0.00000 0.00000 0.00000 2.50951 R14 2.56822 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 -0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 -0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 -0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 0.00000 -0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 -0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 -0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 0.00000 -0.00000 0.00000 -0.00000 2.70517 A1 1.55784 0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 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1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 -0.00000 0.00000 0.00000 1.87314 A24 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A25 1.94223 -0.00000 -0.00000 0.00000 0.00000 1.94223 A26 1.90648 0.00000 -0.00000 0.00000 -0.00000 1.90648 A27 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A29 2.02764 -0.00000 -0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A31 1.93232 0.00000 -0.00000 0.00000 0.00000 1.93232 A32 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 -0.00000 -0.00000 0.00000 0.00000 1.97866 A37 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 0.00000 -0.00000 0.00000 0.00000 2.19746 A39 2.08124 0.00000 0.00000 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0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D119 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 -0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.743565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763627 -1.780919 2.572263 2 9 0 -3.577343 -1.136271 1.744343 3 9 0 -7.049905 -1.127331 -1.418441 4 8 0 -0.882368 0.272391 -1.281076 5 7 0 -2.120704 2.064546 0.710559 6 7 0 1.551152 -1.021300 0.240932 7 7 0 -1.798144 2.770300 -0.409747 8 7 0 -3.446295 3.818319 0.732245 9 7 0 8.666411 1.000895 -1.655618 10 6 0 -1.573270 -0.218161 -0.146840 11 6 0 -0.893382 -1.576336 0.259454 12 6 0 -1.441640 0.809756 1.013135 13 6 0 -3.058378 -0.467107 -0.481310 14 6 0 -0.817621 -2.547516 -0.933163 15 6 0 0.479492 -1.402488 0.870250 16 6 0 -3.987397 -0.909368 0.465900 17 6 0 -3.547795 -0.261059 -1.777300 18 6 0 2.665539 -0.992957 1.063002 19 6 0 -5.327072 -1.138776 0.185805 20 6 0 -4.884921 -0.477248 -2.110789 21 6 0 -3.103640 2.705999 1.371657 22 6 0 2.425695 -1.374108 2.362068 23 6 0 -5.752337 -0.912699 -1.117651 24 6 0 3.960450 -0.571713 0.497924 25 6 0 -2.624313 3.807024 -0.349981 26 6 0 5.141012 -0.581976 1.263831 27 6 0 4.030816 -0.145505 -0.840794 28 6 0 6.350717 -0.179133 0.716404 29 6 0 5.235822 0.259301 -1.399631 30 6 0 6.407320 0.245891 -0.623356 31 6 0 7.653030 0.662099 -1.192744 32 1 0 -1.533323 -2.017698 1.027857 33 1 0 -0.382965 1.023822 1.172531 34 1 0 -1.872117 0.422266 1.935403 35 1 0 -0.168163 -2.145912 -1.711955 36 1 0 -1.810511 -2.718551 -1.355950 37 1 0 -0.414842 -3.509291 -0.604612 38 1 0 -1.071404 1.229949 -1.348813 39 1 0 -2.850916 0.070876 -2.537047 40 1 0 -6.007323 -1.479772 0.956432 41 1 0 -5.251086 -0.314253 -3.117774 42 1 0 -3.525315 2.337401 2.295927 43 1 0 3.115137 -1.436382 3.190832 44 1 0 -2.626029 4.575613 -1.110396 45 1 0 5.121409 -0.910269 2.297125 46 1 0 3.125316 -0.135420 -1.435054 47 1 0 7.252969 -0.192648 1.317745 48 1 0 5.276203 0.586532 -2.432803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465988 0.000000 3 F 8.797965 4.697017 0.000000 4 O 4.666220 4.289567 6.325868 0.000000 5 N 5.154892 3.665479 6.246418 2.951593 0.000000 6 N 2.575330 5.345552 8.760305 3.148359 4.819287 7 N 6.014038 4.802807 6.617400 2.799537 1.362798 8 N 7.242967 5.058604 6.486210 4.816719 2.198495 9 N 9.384426 12.885524 15.861532 9.583850 11.094683 10 C 3.911115 2.904447 5.695357 1.415796 2.499114 11 C 2.852476 3.098742 6.396852 2.406480 3.868570 12 C 3.742417 2.980421 6.412293 2.421766 1.458485 13 C 5.065386 2.381310 4.152879 2.433413 2.951111 14 C 3.921227 4.095939 6.410443 2.842026 5.066652 15 C 1.766576 4.158465 7.874366 3.047637 4.336687 16 C 5.269592 1.361634 3.602389 3.753622 3.519739 17 C 6.310073 3.628889 3.625463 2.763205 3.692488 18 C 2.552650 6.281588 10.028234 4.436604 5.690401 19 C 6.572986 2.343203 2.354122 4.888612 4.562613 20 C 7.452290 4.123847 2.364130 4.155816 4.696979 21 C 6.043976 3.889258 6.168637 4.230070 1.347099 22 C 1.723992 6.039423 10.204909 5.189099 5.934777 23 C 7.538373 3.601610 1.349157 5.014752 5.039355 24 C 3.998092 7.660980 11.189687 5.227833 6.631403 25 C 7.158404 5.452579 6.713817 4.049066 2.101093 26 C 4.723447 8.749163 12.494417 6.594514 7.748723 27 C 4.999806 8.096212 11.139122 4.950542 6.718052 28 C 6.101271 10.026922 13.602695 7.517402 8.763510 29 C 6.319728 9.460659 12.363745 6.119353 7.863223 30 C 6.794939 10.354220 13.550454 7.319348 8.821226 31 C 8.222377 11.746570 14.813146 8.544747 10.055611 32 H 2.777992 2.338436 6.099984 3.316538 4.136473 33 H 3.337738 3.898336 7.469182 2.614238 2.077562 34 H 3.493818 2.318046 6.360740 3.368650 2.063765 35 H 4.399543 4.958617 6.962904 2.558112 5.235356 36 H 4.789175 3.903476 5.476051 3.132538 5.219646 37 H 3.803760 4.598938 7.096486 3.870052 5.975558 38 H 5.273282 4.631020 6.426826 0.978386 2.457356 39 H 6.526800 4.507239 4.507603 2.343769 3.880061 40 H 6.967594 2.577518 2.617482 5.860177 5.265781 41 H 8.408591 5.207428 2.604722 4.775280 5.487632 42 H 5.952473 3.517576 6.182526 4.903507 2.135596 43 H 2.455795 6.853589 11.165527 6.236820 6.769216 44 H 8.090565 6.456016 7.224205 4.646203 3.142719 45 H 4.452414 8.719228 12.727664 7.088551 7.988424 46 H 4.933947 7.485714 10.223467 4.031321 6.079821 47 H 6.797644 10.879709 14.592208 8.553002 9.660711 48 H 7.142748 9.939914 12.485960 6.273210 8.171872 6 7 8 9 10 6 N 0.000000 7 N 5.100726 0.000000 8 N 6.974079 2.262496 0.000000 9 N 7.636300 10.685968 12.663230 0.000000 10 C 3.249217 3.008420 4.535878 10.421783 0.000000 11 C 2.506822 4.489952 5.986918 10.084605 1.572247 12 C 3.592474 2.448555 3.626153 10.456169 1.555469 13 C 4.698567 3.474783 4.470803 11.874540 1.542527 14 C 3.052691 5.432730 7.085715 10.151848 2.572003 15 C 1.299923 4.923229 6.533581 8.898421 2.578941 16 C 5.544246 4.370302 4.766000 12.971846 2.584807 17 C 5.536288 3.757741 4.790558 12.279827 2.561052 18 C 1.385085 6.021259 7.785389 6.883081 4.475659 19 C 6.879449 5.299896 5.329983 14.275385 3.879332 20 C 6.873836 4.792526 5.348307 13.639306 3.858918 21 C 6.069464 2.209492 1.327974 12.272158 3.632985 22 C 2.321319 6.534516 8.006116 7.792880 4.860304 23 C 7.429569 5.449886 5.578753 14.555121 4.346201 24 C 2.464323 6.719697 8.613196 5.408965 5.582363 25 C 6.410647 1.326997 1.359042 11.707241 4.165102 26 C 3.758513 7.886096 9.663696 4.843253 6.870512 27 C 2.843568 6.531807 8.607760 4.844265 5.647356 28 C 4.896034 8.739068 10.581177 3.518721 7.970965 29 C 4.231805 7.534034 9.622403 3.519152 6.939825 30 C 5.092654 8.587660 10.568520 2.595976 8.008259 31 C 6.490160 9.715055 11.698817 1.164464 9.327024 32 H 3.335573 5.006172 6.148653 10.970302 2.149382 33 H 2.964998 2.748913 4.169778 9.481042 2.167969 34 H 4.083367 3.319408 3.931768 11.148579 2.198907 35 H 2.834530 5.340574 7.231343 9.378446 2.853092 36 H 4.090412 5.569825 7.054575 11.121599 2.787505 37 H 3.281794 6.433099 8.041813 10.193897 3.518955 38 H 3.804367 1.944911 4.082961 9.745339 1.947724 39 H 5.318667 3.594527 5.008601 11.588385 2.725621 40 H 7.606095 6.135694 5.888878 15.109433 4.740221 41 H 7.619138 5.363831 5.929424 14.055754 4.728849 42 H 6.424515 3.239011 2.155101 12.885617 4.038377 43 H 3.364559 7.402748 8.758363 7.761768 5.882625 44 H 7.113393 2.106052 2.154450 11.857280 5.001701 45 H 4.121528 8.291801 9.910294 5.643028 7.160356 46 H 2.464082 5.808177 7.969649 5.660706 4.872684 47 H 5.861476 9.679149 11.441368 3.501893 8.946963 48 H 4.859011 7.675154 9.825678 3.502745 7.265565 11 12 13 14 15 11 C 0.000000 12 C 2.561651 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539891 3.930490 3.090835 0.000000 15 C 1.512640 2.933461 3.901048 2.499177 0.000000 16 C 3.171812 3.120213 1.398527 3.832543 4.512180 17 C 3.595028 3.656372 1.400562 3.659822 4.952920 18 C 3.694853 4.485664 5.951860 4.305082 2.232413 19 C 4.455838 4.424685 2.458283 4.855078 5.852709 20 C 4.770579 4.824050 2.447767 4.713357 6.206415 21 C 4.945769 2.546864 3.674798 6.175556 5.474478 22 C 3.934229 4.641678 6.243598 4.770171 2.452353 23 C 5.093748 5.107759 2.803729 5.201738 6.559523 24 C 4.962441 5.599686 7.087580 5.364864 3.598038 25 C 5.687538 3.498630 4.298123 6.632075 6.185595 26 C 6.197696 6.732836 8.383836 6.647965 4.749517 27 C 5.244574 5.856395 7.105584 5.411611 4.137581 28 C 7.391749 7.860457 9.489390 7.727573 5.999295 29 C 6.609786 7.121302 8.376439 6.688795 5.525990 30 C 7.576286 8.037551 9.493575 7.752346 6.331441 31 C 8.953247 9.359527 10.794235 9.062061 7.744553 32 H 1.093054 2.828978 2.647207 2.153726 2.110628 33 H 2.802687 1.091799 3.480789 4.168612 2.592718 34 H 2.785881 1.089053 2.835260 4.261482 3.161383 35 H 2.176422 4.217088 3.561771 1.090688 2.764040 36 H 2.180668 4.265863 2.718670 1.092627 3.454288 37 H 2.170697 4.724996 4.032166 1.093246 2.722805 38 H 3.239359 2.427434 2.753294 3.808728 3.776141 39 H 3.790206 3.890475 2.135069 3.682758 4.987193 40 H 5.162121 5.107897 3.433492 5.625269 6.487848 41 H 5.655803 5.730591 3.432532 5.423615 7.065983 42 H 5.137277 2.884606 3.974461 6.451436 5.661961 43 H 4.967977 5.527361 7.248200 5.805905 3.511819 44 H 6.536438 4.482615 5.100167 7.351239 7.021746 45 H 6.385410 6.905123 8.650145 6.956106 4.881151 46 H 4.593205 5.267264 6.265597 4.649393 3.730987 47 H 8.330523 8.757501 10.470711 8.703241 6.895212 48 H 7.070363 7.553393 8.624600 7.014690 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680200 6.870844 0.000000 19 C 1.387736 2.791057 8.041926 0.000000 20 C 2.762535 1.394940 8.206604 2.430527 0.000000 21 C 3.830444 4.349326 6.860100 4.596977 5.043159 22 C 6.703670 7.352267 1.374909 8.055862 8.617187 23 C 2.371214 2.391606 8.696110 1.389590 1.388651 24 C 7.955081 7.851553 1.474298 9.310051 9.222521 25 C 4.976747 4.409009 7.281406 5.661530 5.154200 26 C 9.169064 9.211234 2.517380 10.538167 10.579147 27 C 8.159821 7.637129 2.491304 9.466286 9.011843 28 C 10.366899 10.208125 3.789852 11.729161 11.589713 29 C 9.482286 8.807118 3.773468 10.772324 10.172398 30 C 10.515286 10.034584 4.287128 11.843479 11.412716 31 C 11.862553 11.253995 5.718625 13.176745 12.623040 32 H 2.750758 3.874633 4.322242 3.984230 4.843272 33 H 4.150720 4.513155 3.656880 5.485860 5.770702 34 H 2.899499 4.130253 4.832625 4.175483 5.124234 35 H 4.567126 3.870252 4.130322 5.588396 5.019095 36 H 3.366172 3.038907 5.372526 4.151976 3.878816 37 H 4.546289 4.662788 4.312959 5.511271 5.607446 38 H 4.046341 2.922194 4.972213 5.106528 4.247121 39 H 3.357105 1.083068 6.672584 3.874085 2.149258 40 H 2.155478 3.873994 8.687168 1.082998 3.416530 41 H 3.846269 2.168156 8.978445 3.405766 1.083819 42 H 3.755532 4.831529 7.137090 4.447780 5.402769 43 H 7.625548 8.393949 2.219555 8.966028 9.645105 44 H 5.867115 4.968683 7.983315 6.452132 5.624480 45 H 9.291056 9.600911 2.749762 10.662113 10.942753 46 H 7.402925 6.683062 2.680867 8.664685 8.045953 47 H 11.295359 11.235678 4.663679 12.666250 12.616029 48 H 9.821124 8.888815 4.640152 11.057271 10.221730 21 22 23 24 25 21 C 0.000000 22 C 6.942747 0.000000 23 C 5.129057 8.899526 0.000000 24 C 7.836337 2.544473 9.852136 0.000000 25 C 2.099059 7.726702 5.713986 7.953073 0.000000 26 C 8.876750 3.034228 11.155532 1.407283 9.064656 27 C 7.995404 3.787374 9.817094 1.406687 7.755909 28 C 9.906473 4.420630 12.263189 2.432125 9.878147 29 C 9.122115 4.971440 11.054082 2.432667 8.687336 30 C 10.024498 5.233592 12.224725 2.812990 9.712198 31 C 11.245427 6.641375 13.497759 4.244502 10.780750 32 H 4.989730 4.227075 4.860484 5.705545 6.084084 33 H 3.204909 3.879902 6.150220 4.676118 3.884314 34 H 2.655164 4.677627 5.114624 6.088775 4.152754 35 H 6.454977 4.890956 5.749523 4.940355 6.582180 36 H 6.207880 5.794535 4.342336 6.430378 6.652622 37 H 7.054438 4.629130 5.957714 5.384062 7.646899 38 H 3.702657 5.725509 5.153204 5.654730 3.170254 39 H 4.720775 7.343837 3.376440 7.484562 4.335137 40 H 5.111210 8.550016 2.165273 10.019546 6.411059 41 H 5.821378 9.491308 2.147063 9.899088 5.616542 42 H 1.080717 7.013857 5.212992 8.229971 3.157914 43 H 7.690377 1.079841 9.872657 2.951942 8.542362 44 H 3.143907 8.542664 6.316282 8.512542 1.081186 45 H 9.032459 2.736098 11.397326 2.167849 9.447551 46 H 7.399404 4.054868 8.917266 2.150396 7.055386 47 H 10.754739 5.078290 13.250947 3.414158 10.786073 48 H 9.443931 5.912723 11.207409 3.414952 8.782247 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406700 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160894 8.101569 7.543126 8.420460 33 H 5.753368 4.990217 6.855482 6.226658 7.066707 34 H 7.116424 6.547843 8.334425 7.853139 8.667608 35 H 6.283990 4.732016 7.229173 5.923313 7.081154 36 H 7.729934 6.403676 8.794825 7.649857 8.766833 37 H 6.551928 5.579849 7.655575 6.838445 7.787402 38 H 6.978760 5.308729 7.831891 6.381679 7.577992 39 H 8.873771 7.091004 9.763068 8.168509 9.455568 40 H 11.188651 10.284674 12.428613 11.618249 12.633170 41 H 11.281216 9.558600 12.219698 10.642190 11.935422 42 H 9.202891 8.549792 10.313284 9.733096 10.561905 43 H 2.923613 4.331148 4.262915 5.333385 5.311924 44 H 9.621050 8.165490 10.321181 8.973456 10.029212 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879278 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384664 3.255011 0.000000 34 H 10.028522 2.625232 1.778038 0.000000 35 H 8.326197 3.063768 4.291108 4.775167 0.000000 36 H 10.050575 2.500113 4.736714 4.549894 1.775377 37 H 9.101481 2.478064 4.869123 4.902291 1.773658 38 H 8.744287 4.050819 2.621757 3.475567 3.513424 39 H 10.606111 4.336673 4.556299 4.591768 3.576603 40 H 13.993278 4.506788 6.160201 4.655755 6.454442 41 H 13.083395 5.823207 6.625387 6.123274 5.582778 42 H 11.829322 4.954080 3.586345 2.555539 6.887211 43 H 6.649198 5.159901 4.728939 5.468398 5.943131 44 H 10.999156 7.016971 4.781036 5.205340 7.182052 45 H 4.589187 6.864612 5.941679 7.128527 6.751230 46 H 4.603797 5.595697 4.522320 6.053538 3.868560 47 H 2.682014 8.978517 7.733587 9.166614 8.250304 48 H 2.681933 8.070182 6.724273 8.378943 6.134084 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017086 4.842035 0.000000 39 H 3.202864 4.741978 2.433519 0.000000 40 H 4.949234 6.150744 6.084409 4.956996 0.000000 41 H 4.552168 6.317714 4.794113 2.499277 4.304588 42 H 6.468339 7.229935 4.531253 5.380482 4.746095 43 H 6.824895 5.582391 6.726427 8.406796 9.392215 44 H 7.343718 8.397073 3.696914 4.730599 7.236892 45 H 8.041539 6.769421 7.498288 9.374958 11.223656 46 H 5.571464 4.960379 4.414082 6.080485 9.535805 47 H 9.781385 8.572683 8.856043 10.817456 13.327512 48 H 7.893333 7.246106 6.471563 8.144129 11.961375 41 42 43 44 45 41 H 0.000000 42 H 6.270383 0.000000 43 H 10.538091 7.690116 0.000000 44 H 5.901803 4.173888 9.359788 0.000000 45 H 11.716015 9.236514 2.258458 10.086074 0.000000 46 H 8.545621 8.016604 4.805354 7.441586 4.302783 47 H 13.268007 11.114377 4.709244 11.235069 2.453103 48 H 10.587937 10.143626 6.355129 8.950240 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690523 0.0620945 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3627655339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000000 -0.000003 -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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3276 562. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2431 663. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 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 0.000000639 -0.000003219 -0.000002471 2 9 0.000000329 -0.000002706 -0.000000767 3 9 -0.000000253 0.000000802 -0.000000211 4 8 0.000000059 0.000001148 0.000000537 5 7 -0.000000728 -0.000000899 0.000002925 6 7 -0.000000018 -0.000000444 -0.000001094 7 7 -0.000000152 0.000000551 0.000003703 8 7 -0.000000074 -0.000001659 0.000005539 9 7 -0.000000586 0.000003296 0.000000100 10 6 -0.000000067 -0.000000087 0.000000333 11 6 0.000000235 -0.000000471 -0.000001907 12 6 0.000000351 -0.000001492 0.000001316 13 6 -0.000000168 0.000000200 -0.000000297 14 6 0.000000207 0.000000985 -0.000003148 15 6 0.000000398 -0.000000690 -0.000001793 16 6 0.000000258 -0.000001351 -0.000000208 17 6 -0.000000309 0.000001810 0.000000363 18 6 0.000000259 -0.000000838 -0.000001495 19 6 0.000000042 -0.000000974 -0.000000523 20 6 -0.000000427 0.000001889 0.000000375 21 6 -0.000000153 -0.000002216 0.000004359 22 6 0.000000705 -0.000002740 -0.000001912 23 6 0.000000272 0.000000571 -0.000000118 24 6 0.000000256 -0.000000219 -0.000001285 25 6 -0.000000823 -0.000000204 0.000005600 26 6 0.000000462 -0.000000760 -0.000001545 27 6 -0.000000198 0.000001674 -0.000000998 28 6 -0.000000142 -0.000000145 -0.000001136 29 6 -0.000000217 0.000002510 -0.000000129 30 6 -0.000000056 0.000001720 -0.000000657 31 6 -0.000000199 0.000002716 -0.000000458 32 1 0.000000512 -0.000001667 -0.000002250 33 1 0.000000002 -0.000001499 0.000001621 34 1 0.000000111 -0.000002753 0.000000851 35 1 -0.000000001 0.000002186 -0.000002528 36 1 0.000000190 0.000001433 -0.000003060 37 1 0.000000385 0.000000689 -0.000004344 38 1 -0.000000569 0.000001730 0.000001836 39 1 -0.000000371 0.000002820 0.000000784 40 1 0.000000402 -0.000002125 -0.000000747 41 1 -0.000000520 0.000003217 0.000000572 42 1 -0.000000086 -0.000003441 0.000003786 43 1 0.000000863 -0.000003627 -0.000002273 44 1 -0.000000844 0.000000968 0.000006412 45 1 0.000000453 -0.000002252 -0.000001800 46 1 -0.000000178 0.000002311 -0.000000514 47 1 0.000000268 -0.000000653 -0.000001280 48 1 -0.000000517 0.000003906 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000095 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= 5.18D-11 DEPred=-4.74D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 2.25D-04 DXMaxT set to 1.86D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00062 0.00239 0.00355 0.00384 0.00527 Eigenvalues --- 0.00733 0.00963 0.01367 0.01414 0.01469 Eigenvalues --- 0.01738 0.01758 0.01886 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02257 0.02401 Eigenvalues --- 0.02445 0.02604 0.02946 0.03765 0.04367 Eigenvalues --- 0.04768 0.04868 0.05383 0.05507 0.05570 Eigenvalues --- 0.05622 0.05723 0.05864 0.06107 0.06908 Eigenvalues --- 0.07937 0.08245 0.08332 0.09427 0.12593 Eigenvalues --- 0.14226 0.15368 0.15494 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16015 0.16086 0.16121 0.16235 0.17209 Eigenvalues --- 0.17949 0.18999 0.19669 0.20180 0.21987 Eigenvalues --- 0.22395 0.22734 0.22948 0.23894 0.23957 Eigenvalues --- 0.24285 0.24418 0.24826 0.24996 0.25003 Eigenvalues --- 0.25134 0.25485 0.25759 0.25902 0.26552 Eigenvalues --- 0.26842 0.27695 0.28541 0.29219 0.30426 Eigenvalues --- 0.31583 0.31756 0.33790 0.34229 0.34434 Eigenvalues --- 0.34540 0.34664 0.34682 0.34823 0.35099 Eigenvalues --- 0.35358 0.35435 0.35444 0.35532 0.35555 Eigenvalues --- 0.35629 0.35655 0.35706 0.35934 0.36123 Eigenvalues --- 0.36455 0.40571 0.41028 0.41268 0.41571 Eigenvalues --- 0.41999 0.42614 0.43971 0.44362 0.45208 Eigenvalues --- 0.45599 0.46135 0.46464 0.46905 0.47113 Eigenvalues --- 0.47338 0.47993 0.48338 0.49217 0.50318 Eigenvalues --- 0.51268 0.53116 0.53653 0.54637 0.59743 Eigenvalues --- 0.63067 0.63919 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.01309709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71466 0.28534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33834 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 -0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 -0.00000 0.00000 -0.00000 2.97112 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 0.00000 -0.00000 0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 0.00000 0.00000 2.59820 R33 2.78602 0.00000 0.00000 0.00000 0.00000 2.78602 R34 2.62594 -0.00000 0.00000 -0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 0.00000 0.00000 2.65938 R41 2.65825 0.00000 0.00000 0.00000 0.00000 2.65825 R42 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 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1.92925 A55 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A56 2.21030 0.00000 -0.00000 0.00000 -0.00000 2.21030 A57 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25204 -0.00000 -0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 A61 2.08426 -0.00000 0.00000 -0.00000 -0.00000 2.08426 A62 2.13023 0.00000 0.00000 0.00000 0.00000 2.13023 A63 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A65 2.06939 0.00000 0.00000 -0.00000 0.00000 2.06939 A66 2.00304 0.00000 0.00000 0.00000 0.00000 2.00304 A67 2.12314 -0.00000 -0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 -0.00000 0.00000 0.00000 0.00000 2.15699 A69 2.11125 0.00000 -0.00000 0.00000 -0.00000 2.11125 A70 2.10093 -0.00000 -0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A73 2.07503 0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A75 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A76 2.09786 -0.00000 0.00000 -0.00000 0.00000 2.09786 A77 2.09261 -0.00000 -0.00000 -0.00000 -0.00000 2.09261 A78 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A79 2.09864 -0.00000 -0.00000 -0.00000 -0.00000 2.09864 A80 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A81 2.08910 -0.00000 0.00000 -0.00000 -0.00000 2.08910 A82 2.09634 0.00000 -0.00000 0.00000 0.00000 2.09634 A83 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A84 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.11241 -0.00000 -0.00000 -0.00000 -0.00001 3.11241 D3 -0.00337 0.00000 -0.00000 0.00000 0.00000 -0.00337 D4 3.13642 0.00000 -0.00000 0.00000 -0.00000 3.13641 D5 -2.79857 -0.00000 -0.00000 -0.00001 -0.00001 -2.79857 D6 -0.72102 -0.00000 -0.00000 -0.00001 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D25 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D26 0.00605 0.00000 -0.00000 -0.00000 -0.00000 0.00605 D27 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D28 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00790 D29 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D30 -0.92654 0.00000 0.00000 0.00001 0.00001 -0.92653 D31 1.24976 0.00000 0.00000 0.00001 0.00001 1.24976 D32 -2.98641 0.00000 0.00000 0.00001 0.00001 -2.98640 D33 -2.99421 0.00000 0.00000 0.00001 0.00001 -2.99420 D34 -0.81791 0.00000 0.00000 0.00001 0.00001 -0.81791 D35 1.22911 0.00000 0.00000 0.00001 0.00001 1.22912 D36 1.16775 0.00000 0.00000 0.00001 0.00001 1.16775 D37 -2.93914 0.00000 0.00000 0.00001 0.00001 -2.93913 D38 -0.89212 0.00000 0.00000 0.00001 0.00001 -0.89211 D39 1.14792 0.00000 -0.00000 0.00000 0.00000 1.14792 D40 -0.93849 0.00000 -0.00000 -0.00000 -0.00000 -0.93849 D41 -3.03866 0.00000 -0.00000 -0.00000 -0.00000 -3.03866 D42 -3.08836 -0.00000 0.00000 -0.00000 -0.00000 -3.08836 D43 1.10842 -0.00000 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0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D82 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D84 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D86 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D87 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D88 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D89 -3.08837 0.00000 0.00003 -0.00000 0.00003 -3.08834 D90 0.05378 0.00000 0.00003 0.00000 0.00003 0.05381 D91 0.05489 0.00000 0.00003 -0.00000 0.00003 0.05491 D92 -3.08615 0.00000 0.00003 -0.00000 0.00003 -3.08612 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14100 D98 -0.00208 -0.00000 -0.00000 -0.00000 -0.00000 -0.00208 D99 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D100 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D101 -3.13898 0.00000 0.00000 0.00000 0.00000 -3.13898 D102 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D103 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D104 -3.13560 -0.00000 0.00000 -0.00000 0.00000 -3.13560 D105 3.13951 -0.00000 -0.00000 -0.00000 -0.00000 3.13951 D106 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D107 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D108 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D109 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13652 0.00000 -0.00000 0.00000 -0.00000 3.13652 D112 -0.00315 -0.00000 -0.00000 -0.00000 -0.00000 -0.00315 D113 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D115 3.14009 -0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 -0.00000 0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 -0.00000 0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.680375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780924 2.572262 2 9 0 -3.577339 -1.136260 1.744350 3 9 0 -7.049913 -1.127337 -1.418421 4 8 0 -0.882373 0.272381 -1.281089 5 7 0 -2.120702 2.064550 0.710541 6 7 0 1.551151 -1.021298 0.240934 7 7 0 -1.798151 2.770295 -0.409773 8 7 0 -3.446276 3.818333 0.732238 9 7 0 8.666410 1.000910 -1.655602 10 6 0 -1.573271 -0.218164 -0.146847 11 6 0 -0.893383 -1.576337 0.259451 12 6 0 -1.441638 0.809760 1.013121 13 6 0 -3.058381 -0.467112 -0.481311 14 6 0 -0.817617 -2.547518 -0.933164 15 6 0 0.479491 -1.402487 0.870250 16 6 0 -3.987397 -0.909366 0.465906 17 6 0 -3.547803 -0.261072 -1.777299 18 6 0 2.665538 -0.992959 1.063004 19 6 0 -5.327073 -1.138775 0.185819 20 6 0 -4.884931 -0.477263 -2.110781 21 6 0 -3.103622 2.706015 1.371651 22 6 0 2.425695 -1.374115 2.362069 23 6 0 -5.752343 -0.912706 -1.117637 24 6 0 3.960450 -0.571714 0.497928 25 6 0 -2.624311 3.807025 -0.350001 26 6 0 5.141018 -0.582014 1.263825 27 6 0 4.030810 -0.145466 -0.840778 28 6 0 6.350723 -0.179167 0.716402 29 6 0 5.235815 0.259344 -1.399611 30 6 0 6.407319 0.245898 -0.623346 31 6 0 7.653030 0.662111 -1.192731 32 1 0 -1.533324 -2.017699 1.027853 33 1 0 -0.382962 1.023826 1.172515 34 1 0 -1.872114 0.422275 1.935391 35 1 0 -0.168156 -2.145914 -1.711954 36 1 0 -1.810506 -2.718555 -1.355955 37 1 0 -0.414838 -3.509292 -0.604611 38 1 0 -1.071415 1.229937 -1.348834 39 1 0 -2.850927 0.070858 -2.537051 40 1 0 -6.007321 -1.479764 0.956450 41 1 0 -5.251101 -0.314274 -3.117766 42 1 0 -3.525286 2.337426 2.295929 43 1 0 3.115136 -1.436390 3.190833 44 1 0 -2.626034 4.575609 -1.110421 45 1 0 5.121418 -0.910340 2.297109 46 1 0 3.125305 -0.135353 -1.435030 47 1 0 7.252979 -0.192710 1.317735 48 1 0 5.276192 0.586608 -2.432774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666228 4.289567 6.325869 0.000000 5 N 5.154902 3.665479 6.246418 2.951595 0.000000 6 N 2.575329 5.345548 8.760309 3.148365 4.819283 7 N 6.014053 4.802804 6.617394 2.799538 1.362798 8 N 7.242972 5.058611 6.486230 4.816727 2.198494 9 N 9.384426 12.885517 15.861542 9.583855 11.094672 10 C 3.911120 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742426 2.980421 6.412292 2.421767 1.458485 13 C 5.065386 2.381311 4.152878 2.433415 2.951112 14 C 3.921225 4.095948 6.410452 2.842020 5.066652 15 C 1.766576 4.158460 7.874366 3.047641 4.336687 16 C 5.269588 1.361634 3.602389 3.753624 3.519740 17 C 6.310075 3.628889 3.625463 2.763207 3.692490 18 C 2.552650 6.281582 10.028236 4.436613 5.690403 19 C 6.572981 2.343202 2.354122 4.888613 4.562613 20 C 7.452289 4.123847 2.364130 4.155818 4.696981 21 C 6.043979 3.889266 6.168655 4.230077 1.347099 22 C 1.723992 6.039417 10.204908 5.189110 5.934786 23 C 7.538369 3.601610 1.349157 5.014754 5.039355 24 C 3.998092 7.660975 11.189691 5.227841 6.631402 25 C 7.158415 5.452580 6.713822 4.049072 2.101093 26 C 4.723447 8.749161 12.494423 6.594529 7.748741 27 C 4.999806 8.096202 11.139128 4.950539 6.718025 28 C 6.101270 10.026919 13.602703 7.517416 8.763523 29 C 6.319727 9.460649 12.363752 6.119350 7.863196 30 C 6.794939 10.354213 13.550462 7.319354 8.821218 31 C 8.222377 11.746563 14.813156 8.544752 10.055601 32 H 2.777992 2.338439 6.099979 3.316537 4.136479 33 H 3.337751 3.898334 7.469182 2.614241 2.077562 34 H 3.493825 2.318042 6.360735 3.368650 2.063764 35 H 4.399539 4.958625 6.962919 2.558105 5.235353 36 H 4.789174 3.903491 5.476063 3.132528 5.219647 37 H 3.803755 4.598946 7.096493 3.870047 5.975559 38 H 5.273296 4.631018 6.426821 0.978386 2.457358 39 H 6.526803 4.507239 4.507604 2.343770 3.880063 40 H 6.967587 2.577518 2.617482 5.860178 5.265780 41 H 8.408591 5.207428 2.604721 4.775283 5.487634 42 H 5.952472 3.517590 6.182554 4.903515 2.135597 43 H 2.455797 6.853584 11.165525 6.236831 6.769227 44 H 8.090578 6.456016 7.224207 4.646208 3.142719 45 H 4.452414 8.719229 12.727669 7.088571 7.988459 46 H 4.933946 7.485700 10.223471 4.031306 6.079772 47 H 6.797644 10.879709 14.592217 8.553020 9.660735 48 H 7.142748 9.939901 12.485968 6.273200 8.171829 6 7 8 9 10 6 N 0.000000 7 N 5.100728 0.000000 8 N 6.974073 2.262496 0.000000 9 N 7.636301 10.685966 12.663208 0.000000 10 C 3.249218 3.008419 4.535885 10.421783 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592469 2.448556 3.626153 10.456159 1.555469 13 C 4.698569 3.474781 4.470817 11.874544 1.542528 14 C 3.052690 5.432727 7.085724 10.151849 2.572003 15 C 1.299923 4.923233 6.533579 8.898421 2.578942 16 C 5.544245 4.370299 4.766013 12.971846 2.584807 17 C 5.536293 3.757738 4.790578 12.279838 2.561053 18 C 1.385085 6.021269 7.785385 6.883081 4.475662 19 C 6.879449 5.299891 5.329999 14.275387 3.879333 20 C 6.873841 4.792522 5.348329 13.639319 3.858919 21 C 6.069456 2.209493 1.327974 12.272135 3.632992 22 C 2.321319 6.534533 8.006117 7.792879 4.860310 23 C 7.429572 5.449881 5.578773 14.555129 4.346201 24 C 2.464323 6.719704 8.613188 5.408965 5.582365 25 C 6.410647 1.326997 1.359042 11.707232 4.165105 26 C 3.758513 7.886125 9.663708 4.843253 6.870521 27 C 2.843570 6.531785 8.607724 4.844266 5.647349 28 C 4.896033 8.739093 10.581184 3.518720 7.970972 29 C 4.231806 7.534012 9.622364 3.519153 6.939819 30 C 5.092655 8.587662 10.568503 2.595976 8.008260 31 C 6.490160 9.715054 11.698796 1.164464 9.327024 32 H 3.335573 5.006175 6.148662 10.970302 2.149382 33 H 2.964991 2.748918 4.169773 9.481029 2.167970 34 H 4.083361 3.319408 3.931765 11.148567 2.198906 35 H 2.834529 5.340568 7.231348 9.378446 2.853091 36 H 4.090412 5.569819 7.054587 11.121600 2.787503 37 H 3.281795 6.433097 8.041821 10.193900 3.518955 38 H 3.804375 1.944913 4.082968 9.745347 1.947724 39 H 5.318674 3.594525 5.008619 11.588399 2.725621 40 H 7.606094 6.135689 5.888893 15.109433 4.740222 41 H 7.619146 5.363827 5.929448 14.055773 4.728850 42 H 6.424504 3.239012 2.155101 12.885586 4.038385 43 H 3.364559 7.402767 8.758365 7.761766 5.882631 44 H 7.113396 2.106052 2.154450 11.857276 5.001703 45 H 4.121526 8.291847 9.910326 5.643028 7.160370 46 H 2.464085 5.808129 7.969590 5.660706 4.872668 47 H 5.861475 9.679186 11.441387 3.501892 8.946974 48 H 4.859013 7.675113 9.825620 3.502745 7.265553 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545111 0.000000 14 C 1.539892 3.930489 3.090839 0.000000 15 C 1.512640 2.933459 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832551 4.512178 17 C 3.595027 3.656373 1.400562 3.659824 4.952922 18 C 3.694854 4.485664 5.951863 4.305080 2.232413 19 C 4.455839 4.424684 2.458283 4.855088 5.852707 20 C 4.770579 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674813 6.175565 5.474476 22 C 3.934230 4.641684 6.243601 4.770169 2.452354 23 C 5.093749 5.107759 2.803729 5.201746 6.559523 24 C 4.962441 5.599682 7.087583 5.364862 3.598038 25 C 5.687541 3.498630 4.298128 6.632077 6.185597 26 C 6.197696 6.732848 8.383844 6.647954 4.749517 27 C 5.244575 5.856371 7.105582 5.411620 4.137582 28 C 7.391749 7.860464 9.489397 7.727564 5.999295 29 C 6.609787 7.121279 8.376438 6.688804 5.525991 30 C 7.576286 8.037543 9.493579 7.752346 6.331441 31 C 8.953248 9.359517 10.794238 9.062061 7.744554 32 H 1.093054 2.828984 2.647205 2.153726 2.110628 33 H 2.802688 1.091799 3.480791 4.168610 2.592717 34 H 2.785882 1.089053 2.835258 4.261484 3.161381 35 H 2.176422 4.217084 3.561777 1.090688 2.764039 36 H 2.180668 4.265863 2.718674 1.092627 3.454288 37 H 2.170697 4.724996 4.032168 1.093246 2.722806 38 H 3.239359 2.427436 2.753290 3.808722 3.776148 39 H 3.790205 3.890475 2.135068 3.682756 4.987196 40 H 5.162122 5.107896 3.433492 5.625280 6.487845 41 H 5.655803 5.730592 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974480 6.451449 5.661956 43 H 4.967978 5.527369 7.248204 5.805903 3.511820 44 H 6.536441 4.482615 5.100170 7.351240 7.021749 45 H 6.385408 6.905149 8.650155 6.956088 4.881150 46 H 4.593207 5.267224 6.265590 4.649413 3.730989 47 H 8.330522 8.757516 10.470721 8.703228 6.895211 48 H 7.070365 7.553359 8.624595 7.014705 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680199 6.870851 0.000000 19 C 1.387736 2.791057 8.041925 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830458 4.349344 6.860093 4.596993 5.043179 22 C 6.703668 7.352272 1.374909 8.055859 8.617191 23 C 2.371214 2.391606 8.696112 1.389590 1.388650 24 C 7.955080 7.851561 1.474298 9.310051 9.222529 25 C 4.976751 4.409017 7.281410 5.661533 5.154209 26 C 9.169067 9.211246 2.517380 10.538169 10.579158 27 C 8.159816 7.637134 2.491304 9.466285 9.011849 28 C 10.366902 10.208137 3.789852 11.729164 11.589725 29 C 9.482282 8.807124 3.773468 10.772323 10.172406 30 C 10.515285 10.034594 4.287128 11.843481 11.412727 31 C 11.862552 11.254005 5.718625 13.176747 12.623052 32 H 2.750756 3.874628 4.322242 3.984227 4.843267 33 H 4.150720 4.513157 3.656880 5.485859 5.770704 34 H 2.899495 4.130250 4.832622 4.175479 5.124231 35 H 4.567135 3.870260 4.130318 5.588408 5.019106 36 H 3.366184 3.038907 5.372524 4.151990 3.878820 37 H 4.546295 4.662789 4.312956 5.511278 5.607449 38 H 4.046338 2.922189 4.972228 5.106524 4.247116 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687164 1.082998 3.416530 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755554 4.831551 7.137077 4.447805 5.402796 43 H 7.625546 8.393954 2.219555 8.966024 9.645108 44 H 5.867117 4.968689 7.983324 6.452134 5.624486 45 H 9.291061 9.600925 2.749762 10.662116 10.942764 46 H 7.402917 6.683062 2.680867 8.664682 8.045957 47 H 11.295364 11.235693 4.663678 12.666254 12.616043 48 H 9.821118 8.888819 4.640152 11.057270 10.221738 21 22 23 24 25 21 C 0.000000 22 C 6.942746 0.000000 23 C 5.129076 8.899526 0.000000 24 C 7.836326 2.544473 9.852140 0.000000 25 C 2.099059 7.726713 5.713992 7.953076 0.000000 26 C 8.876758 3.034229 11.155538 1.407283 9.064680 27 C 7.995367 3.787374 9.817097 1.406688 7.755881 28 C 9.906475 4.420630 12.263196 2.432124 9.878167 29 C 9.122078 4.971439 11.054087 2.432667 8.687307 30 C 10.024479 5.233591 12.224732 2.812990 9.712193 31 C 11.245405 6.641374 13.497767 4.244502 10.780743 32 H 4.989740 4.227075 4.860479 5.705545 6.084090 33 H 3.204903 3.879912 6.150220 4.676114 3.884314 34 H 2.655161 4.677631 5.114620 6.088770 4.152752 35 H 6.454982 4.890951 5.749535 4.940351 6.582180 36 H 6.207893 5.794533 4.342346 6.430375 6.652625 37 H 7.054446 4.629125 5.957719 5.384060 7.646901 38 H 3.702663 5.725527 5.153199 5.654744 3.170259 39 H 4.720790 7.343845 3.376440 7.484573 4.335146 40 H 5.111224 8.550011 2.165273 10.019544 6.411061 41 H 5.821398 9.491314 2.147063 9.899099 5.616551 42 H 1.080717 7.013849 5.213020 8.229954 3.157914 43 H 7.690377 1.079841 9.872657 2.951941 8.542375 44 H 3.143907 8.542679 6.316285 8.512548 1.081186 45 H 9.032485 2.736098 11.397333 2.167849 9.447595 46 H 7.399348 4.054868 8.917267 2.150396 7.055333 47 H 10.754752 5.078289 13.250956 3.414158 10.786106 48 H 9.443877 5.912723 11.207413 3.414952 8.782197 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160895 8.101568 7.543127 8.420460 33 H 5.753383 4.990188 6.855490 6.226630 7.066697 34 H 7.116433 6.547821 8.334429 7.853117 8.667598 35 H 6.283978 4.732025 7.229163 5.923321 7.081152 36 H 7.729924 6.403683 8.794817 7.649864 8.766832 37 H 6.551912 5.579865 7.655562 6.838460 7.787403 38 H 6.978787 5.308724 7.831915 6.381675 7.578003 39 H 8.873786 7.091011 9.763084 8.168518 9.455582 40 H 11.188650 10.284671 12.428613 11.618246 12.633169 41 H 11.281230 9.558610 12.219713 10.642204 11.935438 42 H 9.202890 8.549753 10.313277 9.733054 10.561880 43 H 2.923613 4.331146 4.262914 5.333383 5.311922 44 H 9.621081 8.165465 10.321208 8.973430 10.029212 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823517 0.000000 33 H 8.384652 3.255017 0.000000 34 H 10.028511 2.625239 1.778038 0.000000 35 H 8.326196 3.063767 4.291102 4.775165 0.000000 36 H 10.050574 2.500113 4.736714 4.549897 1.775377 37 H 9.101482 2.478064 4.869123 4.902294 1.773658 38 H 8.744296 4.050820 2.621765 3.475568 3.513417 39 H 10.606124 4.336668 4.556301 4.591765 3.576607 40 H 13.993277 4.506786 6.160200 4.655751 6.454455 41 H 13.083412 5.823201 6.625390 6.123271 5.582789 42 H 11.829293 4.954093 3.586335 2.555537 6.887219 43 H 6.649196 5.159902 4.728950 5.468404 5.943127 44 H 10.999154 7.016975 4.781038 5.205339 7.182052 45 H 4.589187 6.864609 5.941710 7.128548 6.751210 46 H 4.603797 5.595699 4.522270 6.053502 3.868582 47 H 2.682014 8.978516 7.733605 9.166626 8.250289 48 H 2.681933 8.070184 6.724232 8.378911 6.134100 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017075 4.842030 0.000000 39 H 3.202856 4.741975 2.433513 0.000000 40 H 4.949251 6.150753 6.084405 4.956996 0.000000 41 H 4.552169 6.317715 4.794109 2.499278 4.304588 42 H 6.468359 7.229947 4.531260 5.380501 4.746118 43 H 6.824893 5.582386 6.726447 8.406804 9.392208 44 H 7.343718 8.397074 3.696918 4.730606 7.236892 45 H 8.041523 6.769392 7.498324 9.374974 11.223656 46 H 5.571482 4.960411 4.414057 6.080486 9.535800 47 H 9.781373 8.572663 8.856074 10.817474 13.327513 48 H 7.893347 7.246130 6.471546 8.144135 11.961372 41 42 43 44 45 41 H 0.000000 42 H 6.270410 0.000000 43 H 10.538097 7.690107 0.000000 44 H 5.901810 4.173888 9.359805 0.000000 45 H 11.716028 9.236530 2.258459 10.086125 0.000000 46 H 8.545629 8.016549 4.805352 7.441534 4.302783 47 H 13.268023 11.114380 4.709244 11.235110 2.453103 48 H 10.587950 10.143570 6.355127 8.950191 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690522 0.0620945 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3621671888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 3348 3014. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3402 3187. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000687 -0.000003227 -0.000002185 2 9 0.000000445 -0.000002790 -0.000000633 3 9 -0.000000070 0.000000783 -0.000000190 4 8 -0.000000228 0.000001516 0.000000647 5 7 -0.000000275 -0.000001239 0.000003191 6 7 0.000000061 -0.000000185 -0.000001352 7 7 -0.000000405 0.000000331 0.000003840 8 7 -0.000000407 -0.000001625 0.000005632 9 7 -0.000000496 0.000003334 0.000000016 10 6 -0.000000074 -0.000000055 0.000000083 11 6 0.000000266 -0.000000515 -0.000001785 12 6 0.000000127 -0.000001648 0.000001355 13 6 0.000000025 0.000000161 0.000000133 14 6 0.000000209 0.000001088 -0.000003025 15 6 0.000000415 -0.000000985 -0.000001935 16 6 0.000000216 -0.000001138 -0.000000545 17 6 -0.000000330 0.000001755 0.000000307 18 6 0.000000382 -0.000000974 -0.000001537 19 6 0.000000043 -0.000001030 -0.000000593 20 6 -0.000000276 0.000001982 0.000000308 21 6 -0.000000265 -0.000002069 0.000004083 22 6 0.000000539 -0.000002686 -0.000002062 23 6 -0.000000019 0.000000552 0.000000033 24 6 0.000000136 -0.000000086 -0.000001252 25 6 -0.000000637 0.000000064 0.000005440 26 6 0.000000269 -0.000000882 -0.000001496 27 6 -0.000000162 0.000001633 -0.000000714 28 6 0.000000069 -0.000000010 -0.000001155 29 6 -0.000000276 0.000002510 -0.000000389 30 6 -0.000000126 0.000001716 -0.000000586 31 6 -0.000000178 0.000002668 -0.000000364 32 1 0.000000487 -0.000001592 -0.000002185 33 1 0.000000046 -0.000001561 0.000001499 34 1 0.000000216 -0.000002766 0.000000967 35 1 0.000000005 0.000002135 -0.000002576 36 1 0.000000167 0.000001448 -0.000003068 37 1 0.000000401 0.000000681 -0.000004322 38 1 -0.000000425 0.000001577 0.000001851 39 1 -0.000000414 0.000002833 0.000000671 40 1 0.000000407 -0.000002113 -0.000000774 41 1 -0.000000474 0.000003217 0.000000578 42 1 0.000000036 -0.000003464 0.000003665 43 1 0.000000734 -0.000003635 -0.000002243 44 1 -0.000000864 0.000001028 0.000006412 45 1 0.000000483 -0.000002216 -0.000001858 46 1 -0.000000220 0.000002264 -0.000000575 47 1 0.000000243 -0.000000647 -0.000001296 48 1 -0.000000492 0.000003862 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000034 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -6.37D-12 DEPred=-1.68D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 7.93D-05 DXMaxT set to 1.86D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00053 0.00237 0.00319 0.00366 0.00529 Eigenvalues --- 0.00736 0.00965 0.01383 0.01398 0.01470 Eigenvalues --- 0.01741 0.01757 0.01884 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02259 0.02400 Eigenvalues --- 0.02445 0.02617 0.02931 0.03762 0.04464 Eigenvalues --- 0.04804 0.04930 0.05368 0.05508 0.05619 Eigenvalues --- 0.05624 0.05736 0.05846 0.06138 0.06914 Eigenvalues --- 0.07920 0.08258 0.08350 0.09436 0.12653 Eigenvalues --- 0.14398 0.15344 0.15562 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16016 0.16073 0.16121 0.16267 0.17179 Eigenvalues --- 0.17966 0.19024 0.19660 0.20508 0.21989 Eigenvalues --- 0.22401 0.22756 0.23021 0.23925 0.23987 Eigenvalues --- 0.24258 0.24467 0.24839 0.24972 0.24999 Eigenvalues --- 0.25121 0.25487 0.25764 0.25958 0.26562 Eigenvalues --- 0.26808 0.27773 0.28520 0.29236 0.30480 Eigenvalues --- 0.31720 0.31868 0.33101 0.34220 0.34428 Eigenvalues --- 0.34541 0.34650 0.34682 0.34833 0.35107 Eigenvalues --- 0.35343 0.35436 0.35450 0.35524 0.35534 Eigenvalues --- 0.35636 0.35664 0.35696 0.35924 0.36125 Eigenvalues --- 0.36188 0.40663 0.41099 0.41299 0.41720 Eigenvalues --- 0.42002 0.42618 0.43969 0.44473 0.45194 Eigenvalues --- 0.45624 0.46137 0.46422 0.46846 0.47136 Eigenvalues --- 0.47272 0.48039 0.48433 0.49154 0.50510 Eigenvalues --- 0.51306 0.53397 0.53677 0.54668 0.59504 Eigenvalues --- 0.63208 0.63720 1.25580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.63726548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56292 0.43708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00000 0.00000 -0.00000 0.00000 3.33834 R2 3.25787 0.00000 -0.00000 0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 0.00000 2.57311 R4 2.54954 -0.00000 -0.00000 0.00000 -0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 -0.00000 2.67547 R6 1.84888 0.00000 -0.00000 0.00000 -0.00000 1.84888 R7 2.57532 0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 -0.00000 0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 0.00000 -0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 0.00000 -0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 -0.00000 0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 0.00000 2.62244 R30 2.63606 -0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 -0.00000 0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 -0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 -0.00000 0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 0.00000 -0.00000 0.00000 2.62212 R44 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 0.00000 -0.00000 0.00000 2.04683 R47 2.65828 0.00000 -0.00000 0.00000 -0.00000 2.65828 R48 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 -0.00000 0.00000 -0.00000 1.55784 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.10121 0.00000 -0.00000 0.00000 0.00000 2.10121 A4 1.90661 -0.00000 -0.00000 0.00000 -0.00000 1.90661 A5 2.27521 -0.00000 0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 0.00000 -0.00000 0.00000 0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79302 0.00000 -0.00000 0.00000 0.00000 1.79302 A9 1.87058 0.00000 0.00000 -0.00000 0.00000 1.87058 A10 1.90410 0.00000 -0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 -0.00000 0.00000 0.00000 1.93054 A12 1.91937 -0.00000 -0.00000 0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 0.00000 -0.00000 0.00000 1.94544 A16 1.97963 -0.00000 -0.00000 0.00000 -0.00000 1.97963 A17 1.85178 0.00000 -0.00000 0.00000 0.00000 1.85178 A18 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 -0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 -0.00000 -0.00000 1.86911 A21 1.95459 0.00000 -0.00000 0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 -0.00000 0.00000 0.00000 1.88922 A23 1.87314 -0.00000 0.00000 -0.00000 -0.00000 1.87314 A24 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 0.00000 1.94223 A26 1.90648 0.00000 -0.00000 0.00000 0.00000 1.90648 A27 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 0.00000 0.00000 2.10986 A29 2.02764 -0.00000 -0.00000 0.00000 -0.00000 2.02764 A30 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A31 1.93232 0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 -0.00000 0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 -0.00000 0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 -0.00000 0.00000 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-3.14060 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 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=-5.456059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780917 2.572262 2 9 0 -3.577339 -1.136266 1.744347 3 9 0 -7.049911 -1.127338 -1.418427 4 8 0 -0.882373 0.272388 -1.281085 5 7 0 -2.120707 2.064549 0.710548 6 7 0 1.551153 -1.021297 0.240932 7 7 0 -1.798156 2.770298 -0.409764 8 7 0 -3.446288 3.818328 0.732247 9 7 0 8.666416 1.000895 -1.655607 10 6 0 -1.573271 -0.218161 -0.146846 11 6 0 -0.893381 -1.576334 0.259450 12 6 0 -1.441641 0.809760 1.013126 13 6 0 -3.058380 -0.467110 -0.481311 14 6 0 -0.817615 -2.547513 -0.933167 15 6 0 0.479492 -1.402484 0.870249 16 6 0 -3.987396 -0.909368 0.465904 17 6 0 -3.547802 -0.261067 -1.777300 18 6 0 2.665539 -0.992956 1.063003 19 6 0 -5.327073 -1.138778 0.185814 20 6 0 -4.884929 -0.477258 -2.110784 21 6 0 -3.103630 2.706009 1.371658 22 6 0 2.425695 -1.374108 2.362069 23 6 0 -5.752341 -0.912705 -1.117642 24 6 0 3.960451 -0.571714 0.497926 25 6 0 -2.624320 3.807025 -0.349990 26 6 0 5.141016 -0.581997 1.263829 27 6 0 4.030816 -0.145487 -0.840786 28 6 0 6.350722 -0.179154 0.716405 29 6 0 5.235822 0.259319 -1.399620 30 6 0 6.407323 0.245890 -0.623349 31 6 0 7.653034 0.662099 -1.192736 32 1 0 -1.533322 -2.017699 1.027851 33 1 0 -0.382966 1.023828 1.172521 34 1 0 -1.872117 0.422271 1.935395 35 1 0 -0.168155 -2.145906 -1.711957 36 1 0 -1.810503 -2.718550 -1.355958 37 1 0 -0.414835 -3.509287 -0.604617 38 1 0 -1.071416 1.229944 -1.348828 39 1 0 -2.850925 0.070867 -2.537050 40 1 0 -6.007321 -1.479771 0.956444 41 1 0 -5.251098 -0.314266 -3.117768 42 1 0 -3.525296 2.337416 2.295934 43 1 0 3.115136 -1.436382 3.190833 44 1 0 -2.626043 4.575611 -1.110408 45 1 0 5.121413 -0.910306 2.297119 46 1 0 3.125314 -0.135386 -1.435042 47 1 0 7.252975 -0.192684 1.317742 48 1 0 5.276203 0.586567 -2.432788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666225 4.289567 6.325869 0.000000 5 N 5.154896 3.665478 6.246417 2.951595 0.000000 6 N 2.575329 5.345550 8.760309 3.148366 4.819289 7 N 6.014047 4.802804 6.617393 2.799539 1.362798 8 N 7.242966 5.058609 6.486224 4.816726 2.198494 9 N 9.384426 12.885522 15.861543 9.583859 11.094687 10 C 3.911117 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742420 2.980421 6.412292 2.421766 1.458485 13 C 5.065385 2.381311 4.152879 2.433415 2.951111 14 C 3.921228 4.095947 6.410452 2.842021 5.066652 15 C 1.766576 4.158461 7.874367 3.047640 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310074 3.628889 3.625463 2.763207 3.692489 18 C 2.552650 6.281584 10.028236 4.436612 5.690406 19 C 6.572981 2.343202 2.354122 4.888613 4.562612 20 C 7.452289 4.123847 2.364130 4.155818 4.696979 21 C 6.043974 3.889264 6.168650 4.230076 1.347099 22 C 1.723992 6.039418 10.204908 5.189107 5.934783 23 C 7.538369 3.601610 1.349157 5.014754 5.039354 24 C 3.998092 7.660977 11.189692 5.227842 6.631408 25 C 7.158409 5.452579 6.713818 4.049071 2.101093 26 C 4.723447 8.749161 12.494422 6.594526 7.748738 27 C 4.999806 8.096208 11.139130 4.950546 6.718045 28 C 6.101270 10.026920 13.602703 7.517414 8.763524 29 C 6.319727 9.460655 12.363754 6.119357 7.863217 30 C 6.794939 10.354217 13.550463 7.319357 8.821230 31 C 8.222377 11.746568 14.813157 8.544756 10.055614 32 H 2.777992 2.338439 6.099981 3.316538 4.136478 33 H 3.337744 3.898334 7.469182 2.614240 2.077562 34 H 3.493820 2.318042 6.360735 3.368650 2.063764 35 H 4.399541 4.958624 6.962917 2.558106 5.235353 36 H 4.789176 3.903489 5.476062 3.132530 5.219647 37 H 3.803760 4.598945 7.096493 3.870048 5.975559 38 H 5.273291 4.631018 6.426820 0.978386 2.457358 39 H 6.526802 4.507239 4.507604 2.343770 3.880062 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408591 5.207428 2.604721 4.775283 5.487632 42 H 5.952467 3.517587 6.182548 4.903514 2.135597 43 H 2.455797 6.853584 11.165526 6.236828 6.769224 44 H 8.090572 6.456015 7.224203 4.646208 3.142719 45 H 4.452413 8.719226 12.727667 7.088565 7.988446 46 H 4.933946 7.485708 10.223475 4.031319 6.079803 47 H 6.797644 10.879708 14.592215 8.553016 9.660730 48 H 7.142748 9.939910 12.485971 6.273211 8.171858 6 7 8 9 10 6 N 0.000000 7 N 5.100733 0.000000 8 N 6.974079 2.262496 0.000000 9 N 7.636301 10.685981 12.663229 0.000000 10 C 3.249220 3.008420 4.535883 10.421787 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592474 2.448556 3.626153 10.456169 1.555469 13 C 4.698570 3.474780 4.470814 11.874547 1.542528 14 C 3.052688 5.432728 7.085722 10.151845 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578942 16 C 5.544247 4.370299 4.766010 12.971849 2.584807 17 C 5.536294 3.757737 4.790573 12.279840 2.561053 18 C 1.385085 6.021271 7.785389 6.883081 4.475663 19 C 6.879450 5.299890 5.329994 14.275390 3.879333 20 C 6.873842 4.792521 5.348324 13.639320 3.858919 21 C 6.069461 2.209493 1.327974 12.272153 3.632991 22 C 2.321319 6.534530 8.006116 7.792879 4.860309 23 C 7.429572 5.449880 5.578768 14.555131 4.346201 24 C 2.464323 6.719710 8.613197 5.408965 5.582367 25 C 6.410652 1.326997 1.359042 11.707251 4.165105 26 C 3.758513 7.886121 9.663706 4.843253 6.870519 27 C 2.843569 6.531807 8.607749 4.844266 5.647356 28 C 4.896033 8.739093 10.581186 3.518721 7.970972 29 C 4.231806 7.534035 9.622392 3.519153 6.939826 30 C 5.092655 8.587674 10.568519 2.595976 8.008264 31 C 6.490160 9.715068 11.698816 1.164463 9.327028 32 H 3.335573 5.006175 6.148661 10.970302 2.149383 33 H 2.964997 2.748918 4.169774 9.481041 2.167970 34 H 4.083365 3.319408 3.931765 11.148578 2.198906 35 H 2.834527 5.340570 7.231347 9.378442 2.853091 36 H 4.090411 5.569820 7.054585 11.121596 2.787504 37 H 3.281792 6.433098 8.041819 10.193892 3.518955 38 H 3.804378 1.944913 4.082967 9.745355 1.947724 39 H 5.318675 3.594524 5.008615 11.588401 2.725621 40 H 7.606095 6.135688 5.888888 15.109436 4.740221 41 H 7.619145 5.363826 5.929442 14.055773 4.728850 42 H 6.424509 3.239012 2.155101 12.885604 4.038384 43 H 3.364559 7.402763 8.758362 7.761766 5.882629 44 H 7.113401 2.106052 2.154450 11.857296 5.001703 45 H 4.121526 8.291833 9.910313 5.643029 7.160365 46 H 2.464084 5.808163 7.969626 5.660706 4.872679 47 H 5.861476 9.679180 11.441383 3.501893 8.946971 48 H 4.859012 7.675146 9.825658 3.502745 7.265563 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512178 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485666 5.951864 4.305079 2.232413 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770579 4.824050 2.447767 4.713362 6.206417 21 C 4.945773 2.546864 3.674810 6.175563 5.474476 22 C 3.934230 4.641682 6.243600 4.770170 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599687 7.087584 5.364861 3.598038 25 C 5.687541 3.498630 4.298126 6.632077 6.185598 26 C 6.197696 6.732845 8.383843 6.647957 4.749517 27 C 5.244574 5.856387 7.105587 5.411612 4.137582 28 C 7.391749 7.860465 9.489397 7.727565 5.999295 29 C 6.609786 7.121295 8.376443 6.688796 5.525991 30 C 7.576286 8.037551 9.493581 7.752342 6.331441 31 C 8.953248 9.359527 10.794241 9.062057 7.744554 32 H 1.093054 2.828983 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168611 2.592718 34 H 2.785882 1.089053 2.835258 4.261484 3.161381 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718674 1.092627 3.454288 37 H 2.170697 4.724996 4.032168 1.093246 2.722806 38 H 3.239359 2.427436 2.753290 3.808723 3.776148 39 H 3.790206 3.890475 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625278 6.487846 41 H 5.655803 5.730591 3.432532 5.423619 7.065986 42 H 5.137283 2.884605 3.974477 6.451447 5.661957 43 H 4.967978 5.527366 7.248203 5.805904 3.511820 44 H 6.536441 4.482615 5.100169 7.351240 7.021750 45 H 6.385409 6.905139 8.650152 6.956095 4.881150 46 H 4.593206 5.267248 6.265598 4.649400 3.730989 47 H 8.330522 8.757513 10.470719 8.703232 6.895211 48 H 7.070364 7.553380 8.624603 7.014694 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680200 6.870851 0.000000 19 C 1.387736 2.791057 8.041926 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830455 4.349340 6.860097 4.596989 5.043175 22 C 6.703668 7.352271 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696112 1.389590 1.388650 24 C 7.955081 7.851561 1.474298 9.310053 9.222529 25 C 4.976749 4.409014 7.281414 5.661530 5.154205 26 C 9.169066 9.211244 2.517380 10.538169 10.579156 27 C 8.159821 7.637137 2.491304 9.466288 9.011852 28 C 10.366902 10.208136 3.789852 11.729164 11.589724 29 C 9.482287 8.807127 3.773468 10.772327 10.172409 30 C 10.515288 10.034596 4.287128 11.843483 11.412728 31 C 11.862555 11.254007 5.718625 13.176750 12.623053 32 H 2.750757 3.874629 4.322242 3.984228 4.843269 33 H 4.150720 4.513157 3.656883 5.485859 5.770704 34 H 2.899495 4.130250 4.832625 4.175479 5.124231 35 H 4.567134 3.870259 4.130318 5.588406 5.019104 36 H 3.366182 3.038908 5.372523 4.151988 3.878820 37 H 4.546294 4.662789 4.312955 5.511278 5.607449 38 H 4.046338 2.922189 4.972228 5.106524 4.247116 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687165 1.082998 3.416530 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755550 4.831547 7.137082 4.447800 5.402791 43 H 7.625546 8.393953 2.219555 8.966025 9.645108 44 H 5.867115 4.968686 7.983327 6.452131 5.624482 45 H 9.291058 9.600921 2.749762 10.662114 10.942761 46 H 7.402924 6.683068 2.680867 8.664687 8.045961 47 H 11.295363 11.235691 4.663678 12.666253 12.616041 48 H 9.821125 8.888824 4.640152 11.057275 10.221742 21 22 23 24 25 21 C 0.000000 22 C 6.942745 0.000000 23 C 5.129072 8.899526 0.000000 24 C 7.836334 2.544473 9.852141 0.000000 25 C 2.099059 7.726711 5.713989 7.953083 0.000000 26 C 8.876756 3.034228 11.155537 1.407283 9.064677 27 C 7.995390 3.787374 9.817100 1.406687 7.755905 28 C 9.906478 4.420629 12.263196 2.432124 9.878168 29 C 9.122102 4.971439 11.054090 2.432667 8.687334 30 C 10.024494 5.233591 12.224733 2.812990 9.712208 31 C 11.245422 6.641374 13.497768 4.244502 10.780760 32 H 4.989738 4.227075 4.860481 5.705545 6.084089 33 H 3.204904 3.879909 6.150220 4.676120 3.884314 34 H 2.655161 4.677630 5.114619 6.088775 4.152752 35 H 6.454981 4.890953 5.749533 4.940350 6.582180 36 H 6.207891 5.794534 4.342345 6.430374 6.652624 37 H 7.054445 4.629128 5.957719 5.384057 7.646901 38 H 3.702663 5.725524 5.153199 5.654747 3.170259 39 H 4.720787 7.343843 3.376440 7.484573 4.335143 40 H 5.111220 8.550011 2.165273 10.019545 6.411059 41 H 5.821393 9.491313 2.147063 9.899099 5.616547 42 H 1.080717 7.013849 5.213014 8.229962 3.157914 43 H 7.690375 1.079841 9.872657 2.951942 8.542371 44 H 3.143907 8.542676 6.316282 8.512556 1.081186 45 H 9.032472 2.736098 11.397330 2.167849 9.447581 46 H 7.399381 4.054868 8.917271 2.150396 7.055369 47 H 10.754748 5.078289 13.250954 3.414158 10.786101 48 H 9.443910 5.912723 11.207418 3.414952 8.782235 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753380 4.990207 6.855491 6.226649 7.066708 34 H 7.116431 6.547835 8.334431 7.853132 8.667607 35 H 6.283981 4.732016 7.229164 5.923313 7.081149 36 H 7.729927 6.403676 8.794818 7.649857 8.766829 37 H 6.551916 5.579851 7.655563 6.838447 7.787396 38 H 6.978783 5.308737 7.831914 6.381688 7.578009 39 H 8.873784 7.091014 9.763083 8.168522 9.455583 40 H 11.188650 10.284675 12.428614 11.618250 12.633172 41 H 11.281228 9.558612 12.219712 10.642205 11.935438 42 H 9.202889 8.549774 10.313281 9.733077 10.561894 43 H 2.923612 4.331147 4.262914 5.333383 5.311923 44 H 9.621077 8.165491 10.321209 8.973458 10.029228 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384664 3.255017 0.000000 34 H 10.028521 2.625238 1.778038 0.000000 35 H 8.326193 3.063767 4.291104 4.775165 0.000000 36 H 10.050571 2.500113 4.736714 4.549896 1.775377 37 H 9.101475 2.478064 4.869124 4.902294 1.773658 38 H 8.744304 4.050820 2.621765 3.475569 3.513418 39 H 10.606126 4.336669 4.556301 4.591765 3.576607 40 H 13.993280 4.506787 6.160200 4.655751 6.454453 41 H 13.083412 5.823203 6.625389 6.123271 5.582788 42 H 11.829310 4.954091 3.586337 2.555536 6.887218 43 H 6.649197 5.159902 4.728946 5.468402 5.943129 44 H 10.999172 7.016975 4.781039 5.205339 7.182052 45 H 4.589187 6.864610 5.941698 7.128540 6.751217 46 H 4.603797 5.595698 4.522299 6.053523 3.868567 47 H 2.682014 8.978516 7.733601 9.166623 8.250293 48 H 2.681933 8.070183 6.724257 8.378931 6.134088 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202858 4.741976 2.433513 0.000000 40 H 4.949248 6.150752 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794108 2.499278 4.304588 42 H 6.468355 7.229945 4.531259 5.380497 4.746113 43 H 6.824895 5.582389 6.726443 8.406803 9.392209 44 H 7.343718 8.397074 3.696918 4.730603 7.236889 45 H 8.041529 6.769403 7.498315 9.374970 11.223654 46 H 5.571470 4.960390 4.414079 6.080493 9.535805 47 H 9.781376 8.572668 8.856069 10.817471 13.327512 48 H 7.893336 7.246112 6.471566 8.144140 11.961377 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538096 7.690106 0.000000 44 H 5.901805 4.173888 9.359801 0.000000 45 H 11.716025 9.236519 2.258458 10.086109 0.000000 46 H 8.545632 8.016579 4.805353 7.441572 4.302783 47 H 13.268021 11.114378 4.709243 11.235104 2.453103 48 H 10.587953 10.143602 6.355128 8.950232 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3621034595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1651 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003220 -0.000002170 2 9 0.000000448 -0.000002799 -0.000000578 3 9 -0.000000051 0.000000787 -0.000000185 4 8 -0.000000203 0.000001424 0.000000608 5 7 -0.000000439 -0.000001267 0.000003444 6 7 0.000000081 -0.000000143 -0.000001404 7 7 -0.000000254 0.000000404 0.000003533 8 7 -0.000000295 -0.000001823 0.000005751 9 7 -0.000000421 0.000003354 -0.000000011 10 6 -0.000000043 -0.000000063 0.000000060 11 6 0.000000206 -0.000000492 -0.000001822 12 6 0.000000176 -0.000001733 0.000001372 13 6 0.000000005 0.000000151 0.000000154 14 6 0.000000214 0.000001084 -0.000003045 15 6 0.000000435 -0.000000989 -0.000001911 16 6 0.000000103 -0.000001149 -0.000000663 17 6 -0.000000305 0.000001747 0.000000323 18 6 0.000000318 -0.000001007 -0.000001502 19 6 0.000000125 -0.000001016 -0.000000548 20 6 -0.000000304 0.000001975 0.000000299 21 6 -0.000000385 -0.000001876 0.000004060 22 6 0.000000526 -0.000002712 -0.000002028 23 6 -0.000000041 0.000000548 0.000000048 24 6 0.000000164 -0.000000086 -0.000001242 25 6 -0.000000745 0.000000123 0.000005515 26 6 0.000000337 -0.000000886 -0.000001463 27 6 -0.000000151 0.000001666 -0.000000790 28 6 0.000000095 0.000000002 -0.000001227 29 6 -0.000000165 0.000002540 -0.000000347 30 6 -0.000000049 0.000001741 -0.000000638 31 6 -0.000000463 0.000002588 -0.000000241 32 1 0.000000479 -0.000001577 -0.000002197 33 1 0.000000060 -0.000001532 0.000001511 34 1 0.000000223 -0.000002750 0.000000967 35 1 0.000000005 0.000002141 -0.000002576 36 1 0.000000173 0.000001457 -0.000003057 37 1 0.000000395 0.000000694 -0.000004310 38 1 -0.000000438 0.000001577 0.000001888 39 1 -0.000000400 0.000002826 0.000000668 40 1 0.000000403 -0.000002106 -0.000000789 41 1 -0.000000480 0.000003216 0.000000564 42 1 0.000000089 -0.000003449 0.000003593 43 1 0.000000722 -0.000003637 -0.000002266 44 1 -0.000000839 0.000001009 0.000006395 45 1 0.000000492 -0.000002232 -0.000001882 46 1 -0.000000231 0.000002285 -0.000000566 47 1 0.000000225 -0.000000672 -0.000001303 48 1 -0.000000517 0.000003878 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000051 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 2.27D-11 DEPred=-5.46D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 3.18D-05 DXMaxT set to 9.28D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00240 0.00330 0.00354 0.00529 Eigenvalues --- 0.00729 0.00963 0.01377 0.01418 0.01471 Eigenvalues --- 0.01737 0.01756 0.01883 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02258 0.02400 Eigenvalues --- 0.02445 0.02606 0.02935 0.03765 0.04431 Eigenvalues --- 0.04792 0.04899 0.05380 0.05506 0.05554 Eigenvalues --- 0.05619 0.05739 0.05876 0.06154 0.06931 Eigenvalues --- 0.07968 0.08255 0.08335 0.09431 0.12613 Eigenvalues --- 0.14122 0.15226 0.15501 0.15979 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16021 0.16068 0.16127 0.16268 0.17177 Eigenvalues --- 0.17984 0.19002 0.19614 0.20058 0.21981 Eigenvalues --- 0.22407 0.22729 0.22968 0.23897 0.23956 Eigenvalues --- 0.24242 0.24464 0.24831 0.24947 0.24998 Eigenvalues --- 0.25107 0.25481 0.25766 0.25964 0.26617 Eigenvalues --- 0.26703 0.27753 0.28512 0.29145 0.30332 Eigenvalues --- 0.31647 0.31857 0.33735 0.34199 0.34423 Eigenvalues --- 0.34541 0.34670 0.34724 0.34834 0.35106 Eigenvalues --- 0.35413 0.35440 0.35451 0.35515 0.35534 Eigenvalues --- 0.35641 0.35660 0.35675 0.35912 0.36095 Eigenvalues --- 0.36421 0.40601 0.41055 0.41314 0.41758 Eigenvalues --- 0.41988 0.42612 0.43992 0.44552 0.45237 Eigenvalues --- 0.45584 0.46117 0.46338 0.46803 0.47160 Eigenvalues --- 0.47238 0.48045 0.48547 0.49081 0.50647 Eigenvalues --- 0.51442 0.53504 0.53812 0.54619 0.59423 Eigenvalues --- 0.63016 0.64825 1.25487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.77566771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53216 0.46784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33834 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 -0.00000 0.00000 0.00000 2.57312 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 -0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.122793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780915 2.572262 2 9 0 -3.577340 -1.136263 1.744348 3 9 0 -7.049911 -1.127337 -1.418426 4 8 0 -0.882373 0.272386 -1.281086 5 7 0 -2.120706 2.064549 0.710547 6 7 0 1.551153 -1.021298 0.240932 7 7 0 -1.798157 2.770298 -0.409766 8 7 0 -3.446287 3.818328 0.732246 9 7 0 8.666416 1.000896 -1.655606 10 6 0 -1.573271 -0.218162 -0.146847 11 6 0 -0.893381 -1.576335 0.259450 12 6 0 -1.441639 0.809760 1.013124 13 6 0 -3.058380 -0.467111 -0.481311 14 6 0 -0.817615 -2.547515 -0.933167 15 6 0 0.479492 -1.402484 0.870249 16 6 0 -3.987397 -0.909366 0.465904 17 6 0 -3.547802 -0.261069 -1.777300 18 6 0 2.665539 -0.992956 1.063004 19 6 0 -5.327073 -1.138776 0.185815 20 6 0 -4.884929 -0.477259 -2.110783 21 6 0 -3.103629 2.706009 1.371658 22 6 0 2.425694 -1.374106 2.362070 23 6 0 -5.752342 -0.912705 -1.117641 24 6 0 3.960451 -0.571713 0.497927 25 6 0 -2.624321 3.807025 -0.349992 26 6 0 5.141017 -0.582002 1.263828 27 6 0 4.030815 -0.145480 -0.840783 28 6 0 6.350723 -0.179159 0.716404 29 6 0 5.235821 0.259326 -1.399617 30 6 0 6.407323 0.245891 -0.623348 31 6 0 7.653034 0.662100 -1.192734 32 1 0 -1.533322 -2.017700 1.027851 33 1 0 -0.382964 1.023828 1.172518 34 1 0 -1.872115 0.422272 1.935394 35 1 0 -0.168155 -2.145908 -1.711957 36 1 0 -1.810503 -2.718552 -1.355958 37 1 0 -0.414835 -3.509289 -0.604616 38 1 0 -1.071417 1.229942 -1.348831 39 1 0 -2.850925 0.070863 -2.537051 40 1 0 -6.007321 -1.479767 0.956446 41 1 0 -5.251098 -0.314269 -3.117768 42 1 0 -3.525293 2.337416 2.295934 43 1 0 3.115135 -1.436378 3.190835 44 1 0 -2.626046 4.575610 -1.110410 45 1 0 5.121415 -0.910317 2.297115 46 1 0 3.125312 -0.135375 -1.435039 47 1 0 7.252977 -0.192695 1.317740 48 1 0 5.276200 0.586579 -2.432784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666225 4.289568 6.325869 0.000000 5 N 5.154895 3.665476 6.246416 2.951596 0.000000 6 N 2.575329 5.345551 8.760310 3.148366 4.819289 7 N 6.014047 4.802802 6.617391 2.799539 1.362799 8 N 7.242964 5.058606 6.486224 4.816727 2.198494 9 N 9.384426 12.885522 15.861543 9.583859 11.094685 10 C 3.911117 2.904448 5.695358 1.415796 2.499115 11 C 2.852477 3.098745 6.396853 2.406479 3.868572 12 C 3.742419 2.980421 6.412292 2.421766 1.458486 13 C 5.065384 2.381311 4.152879 2.433414 2.951111 14 C 3.921228 4.095949 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047640 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519738 17 C 6.310073 3.628890 3.625463 2.763207 3.692489 18 C 2.552650 6.281584 10.028236 4.436612 5.690405 19 C 6.572981 2.343202 2.354122 4.888613 4.562611 20 C 7.452288 4.123847 2.364129 4.155818 4.696979 21 C 6.043971 3.889261 6.168651 4.230077 1.347099 22 C 1.723992 6.039417 10.204908 5.189107 5.934782 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660977 11.189692 5.227842 6.631407 25 C 7.158409 5.452577 6.713816 4.049073 2.101093 26 C 4.723447 8.749162 12.494423 6.594527 7.748740 27 C 4.999806 8.096207 11.139129 4.950545 6.718040 28 C 6.101270 10.026921 13.602703 7.517415 8.763525 29 C 6.319727 9.460655 12.363754 6.119356 7.863213 30 C 6.794939 10.354217 13.550463 7.319357 8.821229 31 C 8.222377 11.746568 14.813157 8.544756 10.055613 32 H 2.777992 2.338441 6.099981 3.316538 4.136478 33 H 3.337744 3.898335 7.469182 2.614240 2.077562 34 H 3.493817 2.318042 6.360736 3.368649 2.063764 35 H 4.399542 4.958626 6.962918 2.558106 5.235354 36 H 4.789177 3.903491 5.476063 3.132530 5.219647 37 H 3.803761 4.598947 7.096494 3.870048 5.975560 38 H 5.273292 4.631018 6.426819 0.978386 2.457359 39 H 6.526801 4.507239 4.507604 2.343769 3.880063 40 H 6.967587 2.577517 2.617483 5.860178 5.265777 41 H 8.408590 5.207428 2.604721 4.775283 5.487633 42 H 5.952464 3.517585 6.182550 4.903514 2.135597 43 H 2.455797 6.853584 11.165525 6.236828 6.769221 44 H 8.090572 6.456012 7.224200 4.646209 3.142719 45 H 4.452413 8.719228 12.727668 7.088567 7.988451 46 H 4.933946 7.485707 10.223474 4.031315 6.079795 47 H 6.797644 10.879709 14.592216 8.553018 9.660734 48 H 7.142748 9.939908 12.485970 6.273209 8.171851 6 7 8 9 10 6 N 0.000000 7 N 5.100734 0.000000 8 N 6.974079 2.262496 0.000000 9 N 7.636301 10.685981 12.663227 0.000000 10 C 3.249220 3.008420 4.535884 10.421787 0.000000 11 C 2.506822 4.489954 5.986923 10.084606 1.572247 12 C 3.592473 2.448557 3.626153 10.456167 1.555469 13 C 4.698570 3.474780 4.470814 11.874546 1.542528 14 C 3.052689 5.432728 7.085723 10.151845 2.572003 15 C 1.299923 4.923234 6.533580 8.898421 2.578942 16 C 5.544247 4.370297 4.766008 12.971849 2.584807 17 C 5.536294 3.757737 4.790574 12.279840 2.561052 18 C 1.385085 6.021272 7.785388 6.883081 4.475663 19 C 6.879450 5.299889 5.329992 14.275390 3.879333 20 C 6.873842 4.792520 5.348325 13.639321 3.858919 21 C 6.069461 2.209493 1.327974 12.272151 3.632991 22 C 2.321319 6.534530 8.006113 7.792879 4.860308 23 C 7.429573 5.449878 5.578767 14.555131 4.346201 24 C 2.464323 6.719711 8.613195 5.408965 5.582366 25 C 6.410654 1.326997 1.359042 11.707251 4.165105 26 C 3.758513 7.886125 9.663709 4.843253 6.870520 27 C 2.843569 6.531803 8.607743 4.844266 5.647354 28 C 4.896033 8.739096 10.581188 3.518721 7.970972 29 C 4.231806 7.534032 9.622387 3.519152 6.939825 30 C 5.092655 8.587674 10.568517 2.595976 8.008263 31 C 6.490160 9.715068 11.698814 1.164463 9.327028 32 H 3.335573 5.006176 6.148661 10.970301 2.149383 33 H 2.964996 2.748918 4.169774 9.481038 2.167970 34 H 4.083364 3.319408 3.931765 11.148574 2.198906 35 H 2.834527 5.340570 7.231348 9.378442 2.853091 36 H 4.090411 5.569820 7.054585 11.121596 2.787504 37 H 3.281792 6.433098 8.041820 10.193893 3.518955 38 H 3.804379 1.944914 4.082968 9.745355 1.947724 39 H 5.318674 3.594524 5.008617 11.588401 2.725621 40 H 7.606095 6.135686 5.888885 15.109436 4.740221 41 H 7.619146 5.363825 5.929444 14.055773 4.728850 42 H 6.424508 3.239012 2.155101 12.885601 4.038384 43 H 3.364558 7.402762 8.758359 7.761766 5.882629 44 H 7.113403 2.106052 2.154450 11.857297 5.001704 45 H 4.121526 8.291840 9.910319 5.643029 7.160367 46 H 2.464085 5.808155 7.969617 5.660706 4.872676 47 H 5.861475 9.679186 11.441387 3.501893 8.946973 48 H 4.859012 7.675139 9.825650 3.502745 7.265561 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545111 0.000000 14 C 1.539891 3.930489 3.090839 0.000000 15 C 1.512640 2.933459 3.901049 2.499178 0.000000 16 C 3.171814 3.120212 1.398527 3.832551 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485665 5.951863 4.305080 2.232413 19 C 4.455839 4.424684 2.458284 4.855088 5.852708 20 C 4.770579 4.824050 2.447767 4.713362 6.206417 21 C 4.945773 2.546864 3.674810 6.175564 5.474476 22 C 3.934230 4.641680 6.243599 4.770171 2.452354 23 C 5.093749 5.107759 2.803729 5.201746 6.559523 24 C 4.962441 5.599686 7.087584 5.364861 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732846 8.383843 6.647956 4.749517 27 C 5.244575 5.856382 7.105586 5.411615 4.137582 28 C 7.391749 7.860465 9.489397 7.727565 5.999295 29 C 6.609786 7.121290 8.376442 6.688798 5.525991 30 C 7.576286 8.037549 9.493581 7.752343 6.331441 31 C 8.953248 9.359524 10.794241 9.062058 7.744554 32 H 1.093054 2.828984 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168611 2.592718 34 H 2.785882 1.089053 2.835258 4.261484 3.161380 35 H 2.176422 4.217085 3.561777 1.090688 2.764039 36 H 2.180668 4.265863 2.718674 1.092627 3.454288 37 H 2.170697 4.724996 4.032169 1.093246 2.722806 38 H 3.239360 2.427436 2.753289 3.808722 3.776149 39 H 3.790205 3.890475 2.135069 3.682756 4.987196 40 H 5.162123 5.107895 3.433492 5.625280 6.487846 41 H 5.655803 5.730592 3.432532 5.423619 7.065986 42 H 5.137283 2.884605 3.974478 6.451447 5.661955 43 H 4.967978 5.527364 7.248202 5.805905 3.511820 44 H 6.536442 4.482616 5.100168 7.351241 7.021751 45 H 6.385408 6.905142 8.650153 6.956092 4.881150 46 H 4.593207 5.267240 6.265596 4.649404 3.730989 47 H 8.330522 8.757514 10.470720 8.703230 6.895211 48 H 7.070364 7.553374 8.624601 7.014697 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680200 6.870851 0.000000 19 C 1.387736 2.791057 8.041926 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830454 4.349342 6.860095 4.596988 5.043176 22 C 6.703668 7.352271 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696112 1.389589 1.388651 24 C 7.955081 7.851561 1.474298 9.310053 9.222529 25 C 4.976746 4.409014 7.281414 5.661528 5.154204 26 C 9.169067 9.211244 2.517380 10.538169 10.579157 27 C 8.159820 7.637136 2.491304 9.466288 9.011851 28 C 10.366903 10.208137 3.789852 11.729165 11.589725 29 C 9.482287 8.807127 3.773468 10.772327 10.172409 30 C 10.515288 10.034596 4.287128 11.843483 11.412728 31 C 11.862555 11.254007 5.718625 13.176750 12.623053 32 H 2.750758 3.874629 4.322242 3.984228 4.843269 33 H 4.150720 4.513157 3.656881 5.485859 5.770704 34 H 2.899496 4.130251 4.832622 4.175480 5.124232 35 H 4.567135 3.870259 4.130318 5.588407 5.019105 36 H 3.366184 3.038907 5.372524 4.151990 3.878820 37 H 4.546296 4.662789 4.312956 5.511279 5.607449 38 H 4.046337 2.922188 4.972228 5.106522 4.247115 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687165 1.082998 3.416530 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755549 4.831549 7.137079 4.447800 5.402793 43 H 7.625546 8.393952 2.219555 8.966024 9.645107 44 H 5.867113 4.968686 7.983328 6.452128 5.624481 45 H 9.291060 9.600922 2.749761 10.662115 10.942762 46 H 7.402923 6.683067 2.680868 8.664686 8.045960 47 H 11.295364 11.235692 4.663678 12.666254 12.616042 48 H 9.821124 8.888823 4.640152 11.057274 10.221741 21 22 23 24 25 21 C 0.000000 22 C 6.942742 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836332 2.544473 9.852141 0.000000 25 C 2.099059 7.726710 5.713987 7.953084 0.000000 26 C 8.876758 3.034228 11.155538 1.407283 9.064681 27 C 7.995384 3.787374 9.817099 1.406687 7.755901 28 C 9.906479 4.420630 12.263196 2.432124 9.878171 29 C 9.122097 4.971439 11.054089 2.432667 8.687330 30 C 10.024491 5.233591 12.224734 2.812990 9.712208 31 C 11.245420 6.641374 13.497768 4.244502 10.780760 32 H 4.989739 4.227075 4.860481 5.705545 6.084089 33 H 3.204904 3.879907 6.150220 4.676118 3.884315 34 H 2.655161 4.677626 5.114621 6.088772 4.152752 35 H 6.454982 4.890954 5.749535 4.940350 6.582182 36 H 6.207892 5.794535 4.342346 6.430374 6.652624 37 H 7.054445 4.629129 5.957720 5.384058 7.646902 38 H 3.702664 5.725525 5.153197 5.654747 3.170260 39 H 4.720790 7.343843 3.376441 7.484573 4.335145 40 H 5.111218 8.550011 2.165273 10.019545 6.411055 41 H 5.821395 9.491313 2.147063 9.899099 5.616547 42 H 1.080717 7.013845 5.213016 8.229959 3.157914 43 H 7.690371 1.079841 9.872656 2.951941 8.542370 44 H 3.143907 8.542676 6.316279 8.512557 1.081186 45 H 9.032477 2.736098 11.397331 2.167849 9.447588 46 H 7.399372 4.054868 8.917270 2.150396 7.055361 47 H 10.754751 5.078289 13.250955 3.414158 10.786107 48 H 9.443903 5.912723 11.207417 3.414952 8.782228 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831084 6.160895 8.101568 7.543126 8.420460 33 H 5.753381 4.990201 6.855491 6.226644 7.066705 34 H 7.116431 6.547830 8.334429 7.853127 8.667604 35 H 6.283980 4.732019 7.229163 5.923315 7.081149 36 H 7.729926 6.403678 8.794817 7.649859 8.766829 37 H 6.551914 5.579855 7.655562 6.838450 7.787398 38 H 6.978786 5.308735 7.831916 6.381686 7.578009 39 H 8.873784 7.091013 9.763083 8.168521 9.455583 40 H 11.188651 10.284674 12.428614 11.618250 12.633172 41 H 11.281228 9.558612 12.219712 10.642205 11.935438 42 H 9.202889 8.549768 10.313280 9.733071 10.561891 43 H 2.923612 4.331146 4.262914 5.333383 5.311922 44 H 9.621083 8.165487 10.321214 8.973455 10.029229 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147393 3.402323 47 H 2.148219 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384661 3.255018 0.000000 34 H 10.028517 2.625238 1.778038 0.000000 35 H 8.326193 3.063767 4.291103 4.775165 0.000000 36 H 10.050571 2.500113 4.736714 4.549897 1.775377 37 H 9.101477 2.478064 4.869124 4.902294 1.773658 38 H 8.744304 4.050820 2.621764 3.475569 3.513418 39 H 10.606126 4.336669 4.556300 4.591766 3.576606 40 H 13.993279 4.506788 6.160200 4.655751 6.454454 41 H 13.083412 5.823203 6.625389 6.123272 5.582788 42 H 11.829306 4.954091 3.586336 2.555536 6.887218 43 H 6.649197 5.159902 4.728944 5.468398 5.943130 44 H 10.999173 7.016975 4.781039 5.205339 7.182054 45 H 4.589187 6.864609 5.941702 7.128541 6.751214 46 H 4.603797 5.595698 4.522289 6.053516 3.868572 47 H 2.682014 8.978515 7.733603 9.166623 8.250291 48 H 2.681933 8.070183 6.724249 8.378925 6.134091 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842031 0.000000 39 H 3.202857 4.741975 2.433512 0.000000 40 H 4.949250 6.150754 6.084404 4.956996 0.000000 41 H 4.552169 6.317715 4.794107 2.499278 4.304588 42 H 6.468356 7.229945 4.531260 5.380500 4.746113 43 H 6.824896 5.582391 6.726443 8.406802 9.392208 44 H 7.343718 8.397075 3.696919 4.730604 7.236885 45 H 8.041526 6.769399 7.498320 9.374971 11.223655 46 H 5.571474 4.960396 4.414074 6.080491 9.535804 47 H 9.781374 8.572665 8.856073 10.817472 13.327513 48 H 7.893339 7.246117 6.471562 8.144139 11.961376 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690101 0.000000 44 H 5.901805 4.173888 9.359800 0.000000 45 H 11.716026 9.236522 2.258458 10.086118 0.000000 46 H 8.545631 8.016570 4.805353 7.441564 4.302783 47 H 13.268022 11.114379 4.709243 11.235111 2.453103 48 H 10.587953 10.143593 6.355127 8.950225 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3621376624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3582. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2867 1682. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 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 0.000000659 -0.000003212 -0.000002245 2 9 0.000000438 -0.000002774 -0.000000736 3 9 -0.000000121 0.000000773 -0.000000191 4 8 -0.000000212 0.000001490 0.000000608 5 7 -0.000000230 -0.000001202 0.000003118 6 7 0.000000097 -0.000000138 -0.000001366 7 7 -0.000000483 0.000000244 0.000003964 8 7 -0.000000504 -0.000001412 0.000005614 9 7 -0.000000510 0.000003330 0.000000027 10 6 -0.000000046 -0.000000041 0.000000149 11 6 0.000000246 -0.000000489 -0.000001752 12 6 0.000000063 -0.000001520 0.000001387 13 6 -0.000000040 0.000000135 0.000000038 14 6 0.000000205 0.000001058 -0.000003022 15 6 0.000000387 -0.000000997 -0.000001866 16 6 0.000000253 -0.000001185 -0.000000439 17 6 -0.000000287 0.000001747 0.000000353 18 6 0.000000369 -0.000000972 -0.000001592 19 6 0.000000140 -0.000001034 -0.000000476 20 6 -0.000000261 0.000001988 0.000000296 21 6 -0.000000108 -0.000002274 0.000004046 22 6 0.000000551 -0.000002700 -0.000002053 23 6 -0.000000020 0.000000580 -0.000000085 24 6 0.000000155 -0.000000093 -0.000001264 25 6 -0.000000566 -0.000000015 0.000005419 26 6 0.000000248 -0.000000884 -0.000001470 27 6 -0.000000164 0.000001628 -0.000000712 28 6 0.000000082 -0.000000073 -0.000000979 29 6 -0.000000415 0.000002520 -0.000000469 30 6 -0.000000219 0.000001680 -0.000000580 31 6 0.000000002 0.000002736 -0.000000441 32 1 0.000000453 -0.000001557 -0.000002224 33 1 0.000000006 -0.000001569 0.000001501 34 1 0.000000240 -0.000002764 0.000000961 35 1 0.000000021 0.000002152 -0.000002605 36 1 0.000000164 0.000001458 -0.000003065 37 1 0.000000395 0.000000701 -0.000004311 38 1 -0.000000409 0.000001556 0.000001862 39 1 -0.000000444 0.000002814 0.000000694 40 1 0.000000371 -0.000002120 -0.000000775 41 1 -0.000000483 0.000003216 0.000000577 42 1 0.000000006 -0.000003469 0.000003712 43 1 0.000000741 -0.000003651 -0.000002232 44 1 -0.000000862 0.000001038 0.000006407 45 1 0.000000505 -0.000002199 -0.000001890 46 1 -0.000000198 0.000002271 -0.000000566 47 1 0.000000263 -0.000000637 -0.000001304 48 1 -0.000000480 0.000003867 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001750 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 0.000000028 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -2.96D-11 DEPred=-2.12D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 1.48D-05 DXMaxT set to 9.28D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00237 0.00333 0.00336 0.00527 Eigenvalues --- 0.00730 0.00964 0.01381 0.01408 0.01471 Eigenvalues --- 0.01739 0.01752 0.01884 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02260 0.02402 Eigenvalues --- 0.02445 0.02615 0.02932 0.03760 0.04534 Eigenvalues --- 0.04797 0.04917 0.05376 0.05508 0.05610 Eigenvalues --- 0.05621 0.05754 0.05860 0.06180 0.06958 Eigenvalues --- 0.07923 0.08282 0.08343 0.09438 0.12668 Eigenvalues --- 0.14291 0.15205 0.15595 0.15971 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16013 Eigenvalues --- 0.16021 0.16062 0.16132 0.16303 0.17154 Eigenvalues --- 0.17994 0.18955 0.19637 0.20281 0.21982 Eigenvalues --- 0.22412 0.22746 0.23041 0.23929 0.23970 Eigenvalues --- 0.24229 0.24473 0.24849 0.24923 0.25001 Eigenvalues --- 0.25103 0.25483 0.25770 0.25991 0.26624 Eigenvalues --- 0.26686 0.27769 0.28491 0.29156 0.30413 Eigenvalues --- 0.31699 0.31895 0.33445 0.34243 0.34423 Eigenvalues --- 0.34540 0.34662 0.34695 0.34830 0.35107 Eigenvalues --- 0.35394 0.35437 0.35473 0.35505 0.35535 Eigenvalues --- 0.35642 0.35666 0.35745 0.35915 0.36110 Eigenvalues --- 0.36299 0.40723 0.41112 0.41274 0.41792 Eigenvalues --- 0.41978 0.42640 0.43977 0.44395 0.45229 Eigenvalues --- 0.45705 0.46134 0.46324 0.46816 0.47143 Eigenvalues --- 0.47222 0.48053 0.48553 0.49196 0.50737 Eigenvalues --- 0.51369 0.53637 0.53707 0.54635 0.59189 Eigenvalues --- 0.63114 0.64315 1.25506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-8.95943174D-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: 0.48426 0.51574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57312 0.00000 -0.00000 0.00000 0.00000 2.57312 R4 2.54954 0.00000 0.00000 -0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 -0.00000 0.00000 2.67547 R6 1.84888 0.00000 -0.00000 0.00000 0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 -0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90997 0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 0.00000 2.85848 R21 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 -0.00000 0.00000 -0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 -0.00000 0.00000 -0.00000 2.78602 R34 2.62594 0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 0.00000 -0.00000 0.00000 0.00000 2.65825 R42 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 -0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R48 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 0.00000 0.00000 2.65585 R50 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0.00000 1.92925 A55 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A56 2.21030 -0.00000 -0.00000 0.00000 -0.00000 2.21030 A57 1.92708 0.00000 -0.00000 0.00000 0.00000 1.92708 A58 2.10407 0.00000 -0.00000 0.00000 0.00000 2.10407 A59 2.25204 -0.00000 0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A61 2.08426 -0.00000 0.00000 -0.00000 -0.00000 2.08426 A62 2.13023 -0.00000 0.00000 -0.00000 0.00000 2.13023 A63 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 -0.00000 -0.00000 0.00000 0.00000 2.08895 A65 2.06939 0.00000 -0.00000 -0.00000 -0.00000 2.06939 A66 2.00304 0.00000 0.00000 0.00000 0.00000 2.00304 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 -0.00000 -0.00000 0.00000 0.00000 2.15699 A69 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A70 2.10093 0.00000 0.00000 -0.00000 0.00000 2.10093 A71 2.07099 -0.00000 -0.00000 -0.00000 -0.00000 2.07099 A72 2.11150 0.00000 0.00000 -0.00000 0.00000 2.11150 A73 2.07504 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0.00000 0.00634 D25 -3.13964 -0.00000 -0.00000 0.00000 0.00000 -3.13964 D26 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D27 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D28 -0.00790 0.00000 -0.00000 0.00000 -0.00000 -0.00790 D29 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D30 -0.92654 -0.00000 -0.00000 0.00000 0.00000 -0.92653 D31 1.24976 -0.00000 -0.00000 0.00000 0.00000 1.24976 D32 -2.98640 -0.00000 -0.00000 0.00000 0.00000 -2.98640 D33 -2.99421 -0.00000 -0.00000 0.00000 0.00000 -2.99421 D34 -0.81791 -0.00000 -0.00000 0.00000 0.00000 -0.81791 D35 1.22912 -0.00000 -0.00000 0.00000 0.00000 1.22912 D36 1.16775 -0.00000 -0.00000 0.00000 0.00000 1.16775 D37 -2.93913 0.00000 -0.00000 0.00000 0.00000 -2.93913 D38 -0.89211 -0.00000 -0.00000 0.00000 0.00000 -0.89211 D39 1.14792 0.00000 -0.00000 0.00000 0.00000 1.14792 D40 -0.93849 0.00000 -0.00000 0.00000 0.00000 -0.93849 D41 -3.03866 0.00000 -0.00000 0.00000 0.00000 -3.03866 D42 -3.08836 -0.00000 -0.00000 0.00000 -0.00000 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0.00296 D79 0.00185 -0.00000 -0.00000 0.00000 0.00000 0.00185 D80 -3.13960 -0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D82 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13291 0.00000 -0.00000 -0.00000 -0.00000 3.13291 D84 -0.00735 0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D86 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D87 3.13975 0.00000 0.00000 -0.00000 0.00000 3.13975 D88 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D89 -3.08835 -0.00000 -0.00000 -0.00000 -0.00000 -3.08835 D90 0.05380 -0.00000 -0.00000 -0.00000 -0.00000 0.05380 D91 0.05491 -0.00000 -0.00000 -0.00000 -0.00000 0.05490 D92 -3.08613 -0.00000 -0.00000 -0.00000 -0.00000 -3.08613 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 0.00000 0.00000 0.00000 0.00000 0.00172 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14002 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.14060 D115 3.14009 0.00000 -0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.587529D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780915 2.572262 2 9 0 -3.577339 -1.136263 1.744347 3 9 0 -7.049912 -1.127337 -1.418425 4 8 0 -0.882373 0.272387 -1.281087 5 7 0 -2.120707 2.064549 0.710547 6 7 0 1.551153 -1.021298 0.240932 7 7 0 -1.798158 2.770298 -0.409766 8 7 0 -3.446286 3.818328 0.732248 9 7 0 8.666416 1.000895 -1.655606 10 6 0 -1.573271 -0.218162 -0.146847 11 6 0 -0.893381 -1.576335 0.259449 12 6 0 -1.441640 0.809760 1.013124 13 6 0 -3.058381 -0.467111 -0.481311 14 6 0 -0.817615 -2.547514 -0.933169 15 6 0 0.479492 -1.402484 0.870248 16 6 0 -3.987397 -0.909367 0.465904 17 6 0 -3.547802 -0.261068 -1.777300 18 6 0 2.665539 -0.992956 1.063003 19 6 0 -5.327073 -1.138776 0.185815 20 6 0 -4.884930 -0.477259 -2.110783 21 6 0 -3.103628 2.706009 1.371659 22 6 0 2.425694 -1.374107 2.362070 23 6 0 -5.752342 -0.912705 -1.117641 24 6 0 3.960451 -0.571714 0.497926 25 6 0 -2.624322 3.807025 -0.349990 26 6 0 5.141016 -0.581999 1.263829 27 6 0 4.030816 -0.145484 -0.840784 28 6 0 6.350722 -0.179156 0.716405 29 6 0 5.235822 0.259322 -1.399618 30 6 0 6.407323 0.245890 -0.623348 31 6 0 7.653035 0.662099 -1.192734 32 1 0 -1.533322 -2.017700 1.027850 33 1 0 -0.382964 1.023828 1.172518 34 1 0 -1.872115 0.422271 1.935394 35 1 0 -0.168154 -2.145907 -1.711958 36 1 0 -1.810503 -2.718551 -1.355959 37 1 0 -0.414835 -3.509288 -0.604618 38 1 0 -1.071417 1.229942 -1.348831 39 1 0 -2.850926 0.070864 -2.537051 40 1 0 -6.007321 -1.479768 0.956446 41 1 0 -5.251099 -0.314268 -3.117767 42 1 0 -3.525291 2.337417 2.295936 43 1 0 3.115135 -1.436380 3.190834 44 1 0 -2.626047 4.575610 -1.110409 45 1 0 5.121414 -0.910310 2.297118 46 1 0 3.125313 -0.135382 -1.435041 47 1 0 7.252976 -0.192689 1.317742 48 1 0 5.276202 0.586571 -2.432786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666225 4.289568 6.325869 0.000000 5 N 5.154895 3.665477 6.246416 2.951596 0.000000 6 N 2.575329 5.345551 8.760310 3.148366 4.819289 7 N 6.014047 4.802802 6.617391 2.799539 1.362799 8 N 7.242964 5.058606 6.486225 4.816728 2.198494 9 N 9.384426 12.885522 15.861544 9.583860 11.094687 10 C 3.911117 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742419 2.980421 6.412292 2.421766 1.458486 13 C 5.065384 2.381311 4.152879 2.433415 2.951111 14 C 3.921228 4.095949 6.410453 2.842020 5.066653 15 C 1.766576 4.158462 7.874367 3.047640 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519738 17 C 6.310073 3.628890 3.625463 2.763207 3.692489 18 C 2.552650 6.281584 10.028237 4.436613 5.690405 19 C 6.572980 2.343202 2.354122 4.888613 4.562611 20 C 7.452288 4.123847 2.364129 4.155818 4.696980 21 C 6.043971 3.889262 6.168652 4.230077 1.347099 22 C 1.723992 6.039417 10.204908 5.189107 5.934782 23 C 7.538368 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660977 11.189692 5.227843 6.631408 25 C 7.158409 5.452577 6.713816 4.049073 2.101093 26 C 4.723447 8.749162 12.494423 6.594527 7.748739 27 C 4.999806 8.096208 11.139130 4.950546 6.718043 28 C 6.101270 10.026920 13.602703 7.517415 8.763524 29 C 6.319727 9.460655 12.363755 6.119357 7.863216 30 C 6.794939 10.354217 13.550464 7.319357 8.821230 31 C 8.222377 11.746568 14.813158 8.544757 10.055614 32 H 2.777992 2.338441 6.099981 3.316537 4.136479 33 H 3.337744 3.898335 7.469182 2.614240 2.077562 34 H 3.493817 2.318042 6.360736 3.368649 2.063764 35 H 4.399542 4.958626 6.962918 2.558106 5.235354 36 H 4.789177 3.903491 5.476063 3.132529 5.219647 37 H 3.803761 4.598948 7.096493 3.870048 5.975560 38 H 5.273292 4.631018 6.426819 0.978386 2.457359 39 H 6.526801 4.507239 4.507604 2.343770 3.880063 40 H 6.967586 2.577517 2.617483 5.860178 5.265777 41 H 8.408590 5.207428 2.604721 4.775283 5.487633 42 H 5.952463 3.517586 6.182552 4.903515 2.135597 43 H 2.455797 6.853583 11.165525 6.236828 6.769222 44 H 8.090572 6.456012 7.224200 4.646209 3.142719 45 H 4.452413 8.719227 12.727668 7.088566 7.988448 46 H 4.933947 7.485708 10.223476 4.031318 6.079800 47 H 6.797644 10.879708 14.592216 8.553017 9.660732 48 H 7.142748 9.939910 12.485972 6.273211 8.171856 6 7 8 9 10 6 N 0.000000 7 N 5.100735 0.000000 8 N 6.974079 2.262496 0.000000 9 N 7.636301 10.685983 12.663228 0.000000 10 C 3.249220 3.008420 4.535884 10.421788 0.000000 11 C 2.506822 4.489954 5.986923 10.084606 1.572247 12 C 3.592473 2.448557 3.626153 10.456168 1.555469 13 C 4.698570 3.474779 4.470815 11.874547 1.542528 14 C 3.052688 5.432728 7.085723 10.151845 2.572003 15 C 1.299923 4.923234 6.533579 8.898421 2.578942 16 C 5.544247 4.370297 4.766009 12.971850 2.584807 17 C 5.536294 3.757736 4.790575 12.279841 2.561052 18 C 1.385085 6.021272 7.785388 6.883081 4.475663 19 C 6.879450 5.299888 5.329994 14.275390 3.879333 20 C 6.873842 4.792519 5.348326 13.639322 3.858919 21 C 6.069461 2.209493 1.327974 12.272151 3.632992 22 C 2.321319 6.534530 8.006113 7.792879 4.860308 23 C 7.429573 5.449877 5.578768 14.555132 4.346201 24 C 2.464323 6.719712 8.613196 5.408965 5.582367 25 C 6.410654 1.326997 1.359042 11.707253 4.165105 26 C 3.758513 7.886124 9.663707 4.843253 6.870520 27 C 2.843569 6.531807 8.607746 4.844266 5.647356 28 C 4.896033 8.739096 10.581187 3.518721 7.970972 29 C 4.231806 7.534036 9.622390 3.519153 6.939826 30 C 5.092655 8.587676 10.568518 2.595976 8.008264 31 C 6.490160 9.715070 11.698815 1.164463 9.327029 32 H 3.335573 5.006176 6.148661 10.970302 2.149383 33 H 2.964997 2.748919 4.169773 9.481039 2.167970 34 H 4.083364 3.319408 3.931765 11.148575 2.198906 35 H 2.834527 5.340570 7.231348 9.378442 2.853091 36 H 4.090411 5.569819 7.054586 11.121596 2.787504 37 H 3.281792 6.433098 8.041820 10.193892 3.518955 38 H 3.804379 1.944914 4.082969 9.745357 1.947724 39 H 5.318675 3.594524 5.008618 11.588402 2.725621 40 H 7.606095 6.135686 5.888886 15.109436 4.740221 41 H 7.619146 5.363825 5.929445 14.055775 4.728850 42 H 6.424508 3.239012 2.155101 12.885601 4.038385 43 H 3.364558 7.402763 8.758359 7.761766 5.882629 44 H 7.113403 2.106052 2.154450 11.857300 5.001704 45 H 4.121526 8.291838 9.910314 5.643029 7.160366 46 H 2.464085 5.808161 7.969623 5.660706 4.872678 47 H 5.861476 9.679184 11.441384 3.501893 8.946972 48 H 4.859012 7.675145 9.825655 3.502745 7.265563 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545111 0.000000 14 C 1.539891 3.930489 3.090839 0.000000 15 C 1.512640 2.933459 3.901049 2.499178 0.000000 16 C 3.171814 3.120212 1.398527 3.832551 4.512178 17 C 3.595027 3.656373 1.400562 3.659824 4.952922 18 C 3.694854 4.485665 5.951864 4.305080 2.232413 19 C 4.455839 4.424684 2.458284 4.855088 5.852708 20 C 4.770579 4.824050 2.447767 4.713362 6.206417 21 C 4.945773 2.546864 3.674811 6.175564 5.474476 22 C 3.934230 4.641680 6.243599 4.770171 2.452354 23 C 5.093749 5.107759 2.803729 5.201746 6.559523 24 C 4.962441 5.599686 7.087584 5.364861 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732845 8.383843 6.647957 4.749517 27 C 5.244575 5.856384 7.105587 5.411613 4.137582 28 C 7.391749 7.860464 9.489397 7.727565 5.999295 29 C 6.609786 7.121292 8.376443 6.688797 5.525991 30 C 7.576287 8.037550 9.493582 7.752343 6.331441 31 C 8.953248 9.359525 10.794242 9.062058 7.744554 32 H 1.093054 2.828984 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168611 2.592718 34 H 2.785882 1.089053 2.835258 4.261484 3.161380 35 H 2.176422 4.217085 3.561777 1.090688 2.764039 36 H 2.180668 4.265863 2.718674 1.092627 3.454288 37 H 2.170697 4.724996 4.032169 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808722 3.776149 39 H 3.790205 3.890475 2.135069 3.682756 4.987196 40 H 5.162122 5.107895 3.433492 5.625280 6.487846 41 H 5.655803 5.730592 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661955 43 H 4.967978 5.527364 7.248202 5.805905 3.511820 44 H 6.536442 4.482616 5.100168 7.351241 7.021751 45 H 6.385408 6.905139 8.650152 6.956094 4.881150 46 H 4.593207 5.267244 6.265598 4.649402 3.730989 47 H 8.330522 8.757513 10.470720 8.703231 6.895211 48 H 7.070364 7.553377 8.624603 7.014695 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680200 6.870851 0.000000 19 C 1.387736 2.791057 8.041926 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830455 4.349343 6.860095 4.596989 5.043177 22 C 6.703668 7.352271 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955082 7.851562 1.474298 9.310053 9.222530 25 C 4.976747 4.409015 7.281414 5.661528 5.154205 26 C 9.169066 9.211245 2.517380 10.538169 10.579157 27 C 8.159821 7.637138 2.491304 9.466289 9.011853 28 C 10.366902 10.208137 3.789852 11.729165 11.589725 29 C 9.482288 8.807128 3.773468 10.772328 10.172410 30 C 10.515289 10.034597 4.287128 11.843484 11.412729 31 C 11.862556 11.254008 5.718625 13.176750 12.623054 32 H 2.750758 3.874629 4.322242 3.984228 4.843268 33 H 4.150720 4.513157 3.656882 5.485859 5.770704 34 H 2.899496 4.130251 4.832622 4.175480 5.124232 35 H 4.567135 3.870259 4.130318 5.588407 5.019105 36 H 3.366185 3.038907 5.372524 4.151990 3.878820 37 H 4.546296 4.662789 4.312956 5.511279 5.607449 38 H 4.046337 2.922188 4.972229 5.106523 4.247115 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687165 1.082998 3.416530 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755551 4.831551 7.137078 4.447802 5.402795 43 H 7.625545 8.393953 2.219555 8.966024 9.645107 44 H 5.867113 4.968686 7.983328 6.452128 5.624481 45 H 9.291059 9.600922 2.749762 10.662114 10.942762 46 H 7.402924 6.683069 2.680868 8.664688 8.045962 47 H 11.295363 11.235692 4.663678 12.666253 12.616042 48 H 9.821125 8.888825 4.640152 11.057276 10.221743 21 22 23 24 25 21 C 0.000000 22 C 6.942742 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836332 2.544473 9.852141 0.000000 25 C 2.099059 7.726710 5.713987 7.953084 0.000000 26 C 8.876756 3.034228 11.155538 1.407283 9.064680 27 C 7.995387 3.787374 9.817100 1.406688 7.755905 28 C 9.906477 4.420630 12.263196 2.432124 9.878171 29 C 9.122099 4.971439 11.054091 2.432667 8.687334 30 C 10.024492 5.233591 12.224734 2.812990 9.712210 31 C 11.245421 6.641374 13.497769 4.244502 10.780762 32 H 4.989739 4.227075 4.860481 5.705545 6.084089 33 H 3.204903 3.879908 6.150220 4.676119 3.884315 34 H 2.655161 4.677626 5.114621 6.088772 4.152752 35 H 6.454982 4.890954 5.749535 4.940350 6.582181 36 H 6.207892 5.794535 4.342346 6.430374 6.652624 37 H 7.054446 4.629129 5.957719 5.384057 7.646902 38 H 3.702664 5.725525 5.153198 5.654748 3.170260 39 H 4.720791 7.343843 3.376441 7.484574 4.335145 40 H 5.111219 8.550010 2.165273 10.019545 6.411056 41 H 5.821397 9.491313 2.147063 9.899100 5.616547 42 H 1.080717 7.013844 5.213018 8.229959 3.157914 43 H 7.690371 1.079841 9.872656 2.951941 8.542370 44 H 3.143907 8.542677 6.316279 8.512558 1.081186 45 H 9.032472 2.736098 11.397331 2.167849 9.447584 46 H 7.399377 4.054868 8.917272 2.150396 7.055367 47 H 10.754748 5.078289 13.250955 3.414158 10.786104 48 H 9.443907 5.912723 11.207419 3.414952 8.782234 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753380 4.990204 6.855490 6.226646 7.066706 34 H 7.116429 6.547832 8.334429 7.853129 8.667604 35 H 6.283980 4.732017 7.229164 5.923314 7.081149 36 H 7.729926 6.403677 8.794817 7.649858 8.766829 37 H 6.551915 5.579853 7.655563 6.838448 7.787397 38 H 6.978786 5.308737 7.831916 6.381689 7.578010 39 H 8.873784 7.091015 9.763084 8.168523 9.455584 40 H 11.188650 10.284675 12.428614 11.618250 12.633172 41 H 11.281229 9.558613 12.219713 10.642206 11.935439 42 H 9.202887 8.549770 10.313278 9.733073 10.561891 43 H 2.923612 4.331146 4.262914 5.333383 5.311922 44 H 9.621081 8.165491 10.321213 8.973459 10.029231 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384662 3.255018 0.000000 34 H 10.028518 2.625238 1.778038 0.000000 35 H 8.326193 3.063767 4.291103 4.775165 0.000000 36 H 10.050571 2.500113 4.736714 4.549897 1.775377 37 H 9.101476 2.478064 4.869124 4.902294 1.773658 38 H 8.744305 4.050820 2.621765 3.475569 3.513418 39 H 10.606127 4.336669 4.556301 4.591766 3.576606 40 H 13.993280 4.506787 6.160200 4.655751 6.454455 41 H 13.083413 5.823202 6.625389 6.123272 5.582788 42 H 11.829306 4.954092 3.586336 2.555536 6.887218 43 H 6.649197 5.159902 4.728945 5.468398 5.943129 44 H 10.999176 7.016975 4.781039 5.205339 7.182054 45 H 4.589188 6.864610 5.941699 7.128539 6.751216 46 H 4.603797 5.595698 4.522294 6.053519 3.868569 47 H 2.682014 8.978515 7.733601 9.166622 8.250292 48 H 2.681933 8.070183 6.724253 8.378928 6.134089 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017075 4.842030 0.000000 39 H 3.202856 4.741975 2.433512 0.000000 40 H 4.949250 6.150754 6.084404 4.956996 0.000000 41 H 4.552169 6.317715 4.794107 2.499278 4.304588 42 H 6.468357 7.229945 4.531261 5.380501 4.746114 43 H 6.824896 5.582391 6.726444 8.406802 9.392208 44 H 7.343718 8.397075 3.696920 4.730604 7.236885 45 H 8.041528 6.769402 7.498318 9.374971 11.223654 46 H 5.571472 4.960393 4.414078 6.080493 9.535806 47 H 9.781375 8.572667 8.856072 10.817473 13.327512 48 H 7.893338 7.246114 6.471565 8.144141 11.961377 41 42 43 44 45 41 H 0.000000 42 H 6.270409 0.000000 43 H 10.538095 7.690100 0.000000 44 H 5.901805 4.173888 9.359801 0.000000 45 H 11.716026 9.236517 2.258458 10.086114 0.000000 46 H 8.545633 8.016574 4.805353 7.441571 4.302783 47 H 13.268022 11.114376 4.709243 11.235109 2.453103 48 H 10.587955 10.143597 6.355127 8.950232 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3620707368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3547 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000654 -0.000003210 -0.000002248 2 9 0.000000425 -0.000002764 -0.000000782 3 9 -0.000000125 0.000000774 -0.000000189 4 8 -0.000000229 0.000001496 0.000000598 5 7 -0.000000180 -0.000001243 0.000003095 6 7 0.000000171 -0.000000129 -0.000001384 7 7 -0.000000488 0.000000262 0.000004014 8 7 -0.000000487 -0.000001387 0.000005521 9 7 -0.000000539 0.000003329 0.000000033 10 6 -0.000000035 -0.000000045 0.000000146 11 6 0.000000248 -0.000000485 -0.000001743 12 6 0.000000038 -0.000001492 0.000001380 13 6 -0.000000047 0.000000141 0.000000013 14 6 0.000000207 0.000001043 -0.000003022 15 6 0.000000370 -0.000001037 -0.000001824 16 6 0.000000255 -0.000001193 -0.000000358 17 6 -0.000000277 0.000001744 0.000000355 18 6 0.000000341 -0.000000983 -0.000001606 19 6 0.000000164 -0.000001029 -0.000000462 20 6 -0.000000260 0.000001984 0.000000295 21 6 -0.000000123 -0.000002279 0.000004051 22 6 0.000000567 -0.000002678 -0.000002072 23 6 -0.000000021 0.000000584 -0.000000106 24 6 0.000000156 -0.000000085 -0.000001261 25 6 -0.000000606 0.000000007 0.000005453 26 6 0.000000217 -0.000000925 -0.000001493 27 6 -0.000000175 0.000001646 -0.000000661 28 6 0.000000088 -0.000000125 -0.000000914 29 6 -0.000000499 0.000002553 -0.000000502 30 6 -0.000000281 0.000001665 -0.000000551 31 6 0.000000155 0.000002777 -0.000000499 32 1 0.000000454 -0.000001556 -0.000002217 33 1 0.000000025 -0.000001582 0.000001499 34 1 0.000000241 -0.000002771 0.000000961 35 1 0.000000023 0.000002154 -0.000002606 36 1 0.000000160 0.000001458 -0.000003066 37 1 0.000000396 0.000000698 -0.000004308 38 1 -0.000000418 0.000001562 0.000001865 39 1 -0.000000441 0.000002817 0.000000689 40 1 0.000000362 -0.000002117 -0.000000781 41 1 -0.000000481 0.000003214 0.000000578 42 1 -0.000000002 -0.000003478 0.000003726 43 1 0.000000729 -0.000003646 -0.000002232 44 1 -0.000000858 0.000001020 0.000006421 45 1 0.000000512 -0.000002223 -0.000001906 46 1 -0.000000199 0.000002293 -0.000000559 47 1 0.000000282 -0.000000656 -0.000001321 48 1 -0.000000468 0.000003895 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006421 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000044 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 Trust test= 0.00D+00 RLast= 7.96D-06 DXMaxT set to 9.28D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00239 0.00317 0.00344 0.00520 Eigenvalues --- 0.00732 0.00963 0.01385 0.01421 0.01479 Eigenvalues --- 0.01739 0.01773 0.01892 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02115 0.02130 Eigenvalues --- 0.02133 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02235 0.02262 0.02402 Eigenvalues --- 0.02445 0.02596 0.02931 0.03762 0.04459 Eigenvalues --- 0.04794 0.04882 0.05375 0.05504 0.05549 Eigenvalues --- 0.05618 0.05749 0.05885 0.06193 0.06973 Eigenvalues --- 0.07976 0.08293 0.08341 0.09434 0.12645 Eigenvalues --- 0.14046 0.15108 0.15513 0.15977 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16021 0.16063 0.16128 0.16313 0.17178 Eigenvalues --- 0.17990 0.18927 0.19445 0.20008 0.21972 Eigenvalues --- 0.22418 0.22731 0.22958 0.23869 0.23956 Eigenvalues --- 0.24225 0.24453 0.24854 0.24903 0.25000 Eigenvalues --- 0.25092 0.25484 0.25772 0.25987 0.26551 Eigenvalues --- 0.26662 0.27852 0.28499 0.29079 0.30212 Eigenvalues --- 0.31578 0.31845 0.33864 0.34200 0.34421 Eigenvalues --- 0.34540 0.34677 0.34726 0.34825 0.35099 Eigenvalues --- 0.35391 0.35436 0.35470 0.35527 0.35535 Eigenvalues --- 0.35644 0.35666 0.35739 0.35914 0.36097 Eigenvalues --- 0.36576 0.40748 0.41033 0.41303 0.41819 Eigenvalues --- 0.41961 0.42639 0.43940 0.44353 0.45305 Eigenvalues --- 0.45766 0.46111 0.46272 0.46793 0.47150 Eigenvalues --- 0.47218 0.48053 0.48599 0.49158 0.50501 Eigenvalues --- 0.51298 0.53468 0.53694 0.54631 0.59310 Eigenvalues --- 0.63007 0.64731 1.25423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.72075801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32920 0.67080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57312 -0.00000 -0.00000 0.00000 -0.00000 2.57312 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 0.00000 -0.00000 0.00000 2.90997 R20 2.85848 0.00000 -0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 -0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 0.00000 0.00000 -0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 -0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 -0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 0.00000 -0.00000 0.00000 0.00000 2.65828 R48 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 -0.00000 0.00000 0.00000 2.65585 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70517 0.00000 -0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 0.00000 -0.00000 0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 -0.00000 -0.00000 -0.00000 -0.00000 1.79302 A9 1.87058 -0.00000 0.00000 -0.00000 -0.00000 1.87057 A10 1.90410 -0.00000 -0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 -0.00000 0.00000 0.00000 1.93054 A12 1.91937 0.00000 -0.00000 0.00000 0.00000 1.91937 A13 1.91023 -0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 0.00000 -0.00000 0.00000 1.94544 A16 1.97963 0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 0.00000 -0.00000 0.00000 -0.00000 1.85178 A18 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 0.00000 -0.00000 0.00000 0.00000 1.89504 A20 1.86911 -0.00000 -0.00000 0.00000 0.00000 1.86911 A21 1.95459 -0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 0.00000 0.00000 -0.00000 0.00000 1.88922 A23 1.87314 0.00000 0.00000 -0.00000 0.00000 1.87314 A24 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A25 1.94223 0.00000 -0.00000 0.00000 0.00000 1.94223 A26 1.90648 -0.00000 -0.00000 0.00000 0.00000 1.90648 A27 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A29 2.02764 0.00000 0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A31 1.93232 -0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 -0.00000 -0.00000 0.00000 0.00000 1.91794 A33 1.89911 0.00000 0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.095262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763626 -1.780909 2.572265 2 9 0 -3.577341 -1.136267 1.744346 3 9 0 -7.049909 -1.127340 -1.418432 4 8 0 -0.882372 0.272391 -1.281082 5 7 0 -2.120711 2.064549 0.710550 6 7 0 1.551154 -1.021297 0.240933 7 7 0 -1.798159 2.770300 -0.409760 8 7 0 -3.446295 3.818326 0.732248 9 7 0 8.666418 1.000886 -1.655612 10 6 0 -1.573272 -0.218160 -0.146844 11 6 0 -0.893380 -1.576332 0.259452 12 6 0 -1.441643 0.809761 1.013128 13 6 0 -3.058380 -0.467110 -0.481311 14 6 0 -0.817613 -2.547511 -0.933166 15 6 0 0.479493 -1.402481 0.870251 16 6 0 -3.987397 -0.909369 0.465902 17 6 0 -3.547800 -0.261066 -1.777300 18 6 0 2.665540 -0.992953 1.063004 19 6 0 -5.327073 -1.138780 0.185811 20 6 0 -4.884926 -0.477258 -2.110786 21 6 0 -3.103637 2.706007 1.371659 22 6 0 2.425695 -1.374101 2.362071 23 6 0 -5.752340 -0.912707 -1.117645 24 6 0 3.960453 -0.571714 0.497926 25 6 0 -2.624325 3.807025 -0.349987 26 6 0 5.141018 -0.582000 1.263827 27 6 0 4.030817 -0.145485 -0.840785 28 6 0 6.350724 -0.179160 0.716402 29 6 0 5.235823 0.259319 -1.399621 30 6 0 6.407325 0.245885 -0.623352 31 6 0 7.653037 0.662092 -1.192740 32 1 0 -1.533321 -2.017698 1.027853 33 1 0 -0.382968 1.023830 1.172525 34 1 0 -1.872120 0.422271 1.935396 35 1 0 -0.168154 -2.145904 -1.711956 36 1 0 -1.810501 -2.718549 -1.355956 37 1 0 -0.414832 -3.509285 -0.604615 38 1 0 -1.071416 1.229946 -1.348826 39 1 0 -2.850922 0.070868 -2.537050 40 1 0 -6.007321 -1.479773 0.956440 41 1 0 -5.251094 -0.314266 -3.117771 42 1 0 -3.525303 2.337412 2.295934 43 1 0 3.115136 -1.436373 3.190836 44 1 0 -2.626048 4.575612 -1.110405 45 1 0 5.121416 -0.910311 2.297116 46 1 0 3.125313 -0.135382 -1.435041 47 1 0 7.252979 -0.192693 1.317738 48 1 0 5.276203 0.586567 -2.432789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465983 0.000000 3 F 8.797962 4.697017 0.000000 4 O 4.666222 4.289568 6.325869 0.000000 5 N 5.154893 3.665478 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760309 3.148365 4.819292 7 N 6.014043 4.802804 6.617393 2.799539 1.362799 8 N 7.242963 5.058607 6.486221 4.816726 2.198494 9 N 9.384426 12.885526 15.861543 9.583860 11.094695 10 C 3.911116 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742417 2.980421 6.412292 2.421766 1.458486 13 C 5.065385 2.381311 4.152879 2.433415 2.951111 14 C 3.921229 4.095946 6.410450 2.842022 5.066652 15 C 1.766576 4.158463 7.874367 3.047639 4.336687 16 C 5.269588 1.361634 3.602389 3.753624 3.519738 17 C 6.310073 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690408 19 C 6.572983 2.343202 2.354122 4.888614 4.562611 20 C 7.452289 4.123847 2.364130 4.155818 4.696979 21 C 6.043971 3.889262 6.168648 4.230076 1.347099 22 C 1.723992 6.039420 10.204909 5.189105 5.934783 23 C 7.538370 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660980 11.189692 5.227842 6.631413 25 C 7.158406 5.452578 6.713816 4.049072 2.101093 26 C 4.723447 8.749166 12.494423 6.594526 7.748745 27 C 4.999806 8.096210 11.139129 4.950545 6.718049 28 C 6.101270 10.026924 13.602703 7.517414 8.763531 29 C 6.319727 9.460658 12.363753 6.119357 7.863223 30 C 6.794939 10.354221 13.550463 7.319357 8.821237 31 C 8.222377 11.746572 14.813157 8.544757 10.055622 32 H 2.777992 2.338440 6.099983 3.316538 4.136478 33 H 3.337740 3.898335 7.469182 2.614240 2.077562 34 H 3.493817 2.318042 6.360736 3.368650 2.063764 35 H 4.399543 4.958623 6.962914 2.558106 5.235354 36 H 4.789177 3.903487 5.476060 3.132531 5.219646 37 H 3.803763 4.598945 7.096492 3.870048 5.975560 38 H 5.273289 4.631018 6.426820 0.978386 2.457358 39 H 6.526801 4.507239 4.507604 2.343770 3.880062 40 H 6.967589 2.577517 2.617483 5.860178 5.265778 41 H 8.408591 5.207428 2.604721 4.775283 5.487632 42 H 5.952465 3.517585 6.182545 4.903513 2.135597 43 H 2.455797 6.853587 11.165527 6.236825 6.769222 44 H 8.090569 6.456014 7.224201 4.646208 3.142719 45 H 4.452413 8.719231 12.727669 7.088565 7.988453 46 H 4.933946 7.485710 10.223473 4.031317 6.079805 47 H 6.797644 10.879713 14.592216 8.553017 9.660739 48 H 7.142748 9.939912 12.485969 6.273211 8.171863 6 7 8 9 10 6 N 0.000000 7 N 5.100736 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685989 12.663241 0.000000 10 C 3.249221 3.008420 4.535883 10.421790 0.000000 11 C 2.506822 4.489954 5.986923 10.084606 1.572247 12 C 3.592477 2.448557 3.626153 10.456176 1.555469 13 C 4.698570 3.474781 4.470812 11.874548 1.542528 14 C 3.052687 5.432729 7.085721 10.151843 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370299 4.766007 12.971852 2.584807 17 C 5.536294 3.757737 4.790571 12.279839 2.561052 18 C 1.385085 6.021273 7.785392 6.883081 4.475664 19 C 6.879451 5.299891 5.329992 14.275391 3.879333 20 C 6.873841 4.792521 5.348321 13.639319 3.858919 21 C 6.069465 2.209493 1.327974 12.272164 3.632990 22 C 2.321319 6.534528 8.006116 7.792879 4.860308 23 C 7.429573 5.449880 5.578765 14.555131 4.346201 24 C 2.464323 6.719714 8.613202 5.408966 5.582368 25 C 6.410656 1.326997 1.359042 11.707261 4.165105 26 C 3.758513 7.886127 9.663715 4.843254 6.870521 27 C 2.843569 6.531810 8.607754 4.844266 5.647357 28 C 4.896033 8.739100 10.581197 3.518721 7.970974 29 C 4.231806 7.534040 9.622399 3.519153 6.939827 30 C 5.092655 8.587681 10.568529 2.595976 8.008266 31 C 6.490161 9.715076 11.698827 1.164463 9.327031 32 H 3.335573 5.006176 6.148660 10.970302 2.149383 33 H 2.965002 2.748918 4.169774 9.481049 2.167970 34 H 4.083369 3.319408 3.931765 11.148584 2.198906 35 H 2.834526 5.340571 7.231347 9.378440 2.853091 36 H 4.090410 5.569821 7.054583 11.121594 2.787504 37 H 3.281789 6.433098 8.041819 10.193888 3.518955 38 H 3.804379 1.944914 4.082967 9.745358 1.947724 39 H 5.318674 3.594524 5.008614 11.588400 2.725621 40 H 7.606096 6.135688 5.888885 15.109438 4.740221 41 H 7.619145 5.363826 5.929440 14.055771 4.728850 42 H 6.424513 3.239012 2.155101 12.885616 4.038383 43 H 3.364558 7.402760 8.758361 7.761766 5.882628 44 H 7.113404 2.106052 2.154450 11.857307 5.001703 45 H 4.121526 8.291839 9.910322 5.643029 7.160367 46 H 2.464084 5.808164 7.969628 5.660707 4.872679 47 H 5.861476 9.679188 11.441395 3.501893 8.946974 48 H 4.859012 7.675150 9.825664 3.502745 7.265564 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485668 5.951864 4.305079 2.232413 19 C 4.455839 4.424684 2.458284 4.855086 5.852709 20 C 4.770580 4.824050 2.447767 4.713361 6.206417 21 C 4.945773 2.546864 3.674809 6.175563 5.474477 22 C 3.934230 4.641681 6.243600 4.770171 2.452354 23 C 5.093749 5.107759 2.803729 5.201744 6.559523 24 C 4.962441 5.599691 7.087585 5.364859 3.598038 25 C 5.687541 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732851 8.383844 6.647955 4.749517 27 C 5.244574 5.856390 7.105587 5.411611 4.137582 28 C 7.391749 7.860471 9.489398 7.727563 5.999295 29 C 6.609786 7.121299 8.376443 6.688794 5.525990 30 C 7.576286 8.037557 9.493582 7.752340 6.331441 31 C 8.953248 9.359533 10.794243 9.062055 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217086 3.561775 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655803 5.730591 3.432532 5.423618 7.065986 42 H 5.137283 2.884605 3.974475 6.451445 5.661957 43 H 4.967978 5.527365 7.248202 5.805905 3.511820 44 H 6.536441 4.482616 5.100168 7.351241 7.021750 45 H 6.385408 6.905144 8.650153 6.956092 4.881150 46 H 4.593206 5.267249 6.265597 4.649400 3.730988 47 H 8.330522 8.757519 10.470721 8.703229 6.895211 48 H 7.070364 7.553384 8.624602 7.014692 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870850 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830453 4.349339 6.860101 4.596987 5.043173 22 C 6.703670 7.352271 1.374909 8.055861 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955083 7.851561 1.474298 9.310054 9.222528 25 C 4.976747 4.409013 7.281416 5.661529 5.154204 26 C 9.169068 9.211244 2.517380 10.538171 10.579156 27 C 8.159822 7.637136 2.491304 9.466289 9.011850 28 C 10.366904 10.208136 3.789852 11.729166 11.589724 29 C 9.482288 8.807126 3.773468 10.772327 10.172407 30 C 10.515290 10.034595 4.287128 11.843485 11.412727 31 C 11.862558 11.254007 5.718625 13.176751 12.623052 32 H 2.750758 3.874631 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656886 5.485859 5.770703 34 H 2.899496 4.130250 4.832628 4.175479 5.124231 35 H 4.567133 3.870257 4.130317 5.588404 5.019102 36 H 3.366181 3.038908 5.372523 4.151986 3.878820 37 H 4.546294 4.662789 4.312954 5.511277 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755547 4.831545 7.137086 4.447797 5.402788 43 H 7.625548 8.393952 2.219555 8.966026 9.645107 44 H 5.867114 4.968685 7.983329 6.452130 5.624481 45 H 9.291061 9.600921 2.749761 10.662116 10.942761 46 H 7.402924 6.683066 2.680867 8.664687 8.045959 47 H 11.295366 11.235691 4.663678 12.666255 12.616041 48 H 9.821126 8.888823 4.640152 11.057275 10.221739 21 22 23 24 25 21 C 0.000000 22 C 6.942745 0.000000 23 C 5.129070 8.899526 0.000000 24 C 7.836340 2.544473 9.852141 0.000000 25 C 2.099059 7.726710 5.713987 7.953088 0.000000 26 C 8.876765 3.034228 11.155538 1.407283 9.064684 27 C 7.995395 3.787374 9.817099 1.406687 7.755910 28 C 9.906487 4.420630 12.263196 2.432125 9.878177 29 C 9.122109 4.971439 11.054089 2.432667 8.687340 30 C 10.024503 5.233592 12.224733 2.812990 9.712216 31 C 11.245432 6.641375 13.497768 4.244503 10.780770 32 H 4.989738 4.227075 4.860482 5.705545 6.084089 33 H 3.204904 3.879908 6.150220 4.676125 3.884315 34 H 2.655161 4.677630 5.114620 6.088779 4.152752 35 H 6.454981 4.890954 5.749531 4.940348 6.582181 36 H 6.207890 5.794535 4.342344 6.430373 6.652624 37 H 7.054444 4.629129 5.957718 5.384054 7.646901 38 H 3.702663 5.725522 5.153198 5.654748 3.170259 39 H 4.720786 7.343842 3.376441 7.484572 4.335142 40 H 5.111218 8.550013 2.165273 10.019547 6.411057 41 H 5.821391 9.491313 2.147063 9.899098 5.616545 42 H 1.080717 7.013850 5.213012 8.229969 3.157914 43 H 7.690374 1.079841 9.872658 2.951941 8.542369 44 H 3.143907 8.542675 6.316280 8.512560 1.081186 45 H 9.032481 2.736098 11.397332 2.167849 9.447588 46 H 7.399383 4.054868 8.917270 2.150396 7.055371 47 H 10.754760 5.078289 13.250955 3.414158 10.786111 48 H 9.443916 5.912723 11.207416 3.414952 8.782241 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418314 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459379 2.459258 1.431513 32 H 6.831084 6.160894 8.101568 7.543126 8.420460 33 H 5.753386 4.990212 6.855498 6.226655 7.066714 34 H 7.116437 6.547839 8.334437 7.853136 8.667613 35 H 6.283979 4.732015 7.229162 5.923311 7.081147 36 H 7.729924 6.403675 8.794815 7.649856 8.766827 37 H 6.551911 5.579849 7.655558 6.838444 7.787393 38 H 6.978785 5.308738 7.831916 6.381690 7.578011 39 H 8.873783 7.091012 9.763082 8.168519 9.455581 40 H 11.188653 10.284675 12.428616 11.618251 12.633173 41 H 11.281227 9.558610 12.219711 10.642202 11.935436 42 H 9.202898 8.549780 10.313291 9.733084 10.561904 43 H 2.923612 4.331146 4.262914 5.333383 5.311923 44 H 9.621084 8.165495 10.321217 8.973464 10.029237 45 H 1.084370 3.408928 2.131769 3.879045 3.394037 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879278 2.149735 3.414431 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384671 3.255017 0.000000 34 H 10.028527 2.625237 1.778038 0.000000 35 H 8.326191 3.063767 4.291105 4.775165 0.000000 36 H 10.050569 2.500113 4.736715 4.549896 1.775377 37 H 9.101472 2.478064 4.869125 4.902294 1.773658 38 H 8.744307 4.050820 2.621765 3.475569 3.513418 39 H 10.606124 4.336670 4.556300 4.591765 3.576605 40 H 13.993282 4.506788 6.160200 4.655751 6.454451 41 H 13.083410 5.823204 6.625389 6.123271 5.582786 42 H 11.829320 4.954090 3.586337 2.555536 6.887217 43 H 6.649197 5.159902 4.728944 5.468401 5.943130 44 H 10.999182 7.016975 4.781039 5.205339 7.182053 45 H 4.589188 6.864609 5.941705 7.128546 6.751215 46 H 4.603798 5.595698 4.522302 6.053525 3.868567 47 H 2.682015 8.978515 7.733609 9.166630 8.250290 48 H 2.681933 8.070183 6.724262 8.378935 6.134087 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202859 4.741976 2.433512 0.000000 40 H 4.949246 6.150751 6.084405 4.956996 0.000000 41 H 4.552169 6.317716 4.794107 2.499278 4.304588 42 H 6.468353 7.229944 4.531259 5.380496 4.746110 43 H 6.824896 5.582391 6.726440 8.406801 9.392211 44 H 7.343719 8.397075 3.696919 4.730603 7.236888 45 H 8.041526 6.769398 7.498317 9.374969 11.223657 46 H 5.571470 4.960389 4.414079 6.080490 9.535805 47 H 9.781373 8.572663 8.856072 10.817471 13.327515 48 H 7.893335 7.246110 6.471567 8.144138 11.961377 41 42 43 44 45 41 H 0.000000 42 H 6.270402 0.000000 43 H 10.538095 7.690107 0.000000 44 H 5.901804 4.173888 9.359799 0.000000 45 H 11.716025 9.236529 2.258458 10.086117 0.000000 46 H 8.545629 8.016582 4.805353 7.441573 4.302783 47 H 13.268020 11.114390 4.709243 11.235114 2.453103 48 H 10.587950 10.143608 6.355127 8.950237 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619904197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1637 723. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000643 -0.000003199 -0.000002278 2 9 0.000000415 -0.000002762 -0.000000820 3 9 -0.000000104 0.000000770 -0.000000175 4 8 -0.000000268 0.000001476 0.000000586 5 7 -0.000000108 -0.000001244 0.000002997 6 7 0.000000127 -0.000000126 -0.000001400 7 7 -0.000000560 0.000000223 0.000004044 8 7 -0.000000451 -0.000001313 0.000005474 9 7 -0.000000366 0.000003377 -0.000000039 10 6 0.000000031 -0.000000057 0.000000161 11 6 0.000000271 -0.000000464 -0.000001729 12 6 0.000000005 -0.000001451 0.000001395 13 6 -0.000000036 0.000000173 -0.000000058 14 6 0.000000215 0.000001038 -0.000003034 15 6 0.000000365 -0.000001067 -0.000001805 16 6 0.000000269 -0.000001223 -0.000000212 17 6 -0.000000317 0.000001744 0.000000311 18 6 0.000000327 -0.000000977 -0.000001601 19 6 0.000000136 -0.000001037 -0.000000473 20 6 -0.000000250 0.000001982 0.000000324 21 6 -0.000000117 -0.000002315 0.000004113 22 6 0.000000563 -0.000002709 -0.000002033 23 6 -0.000000028 0.000000606 -0.000000167 24 6 0.000000140 -0.000000076 -0.000001274 25 6 -0.000000619 0.000000007 0.000005472 26 6 0.000000337 -0.000000869 -0.000001478 27 6 -0.000000078 0.000001663 -0.000000777 28 6 0.000000140 0.000000019 -0.000001231 29 6 -0.000000186 0.000002525 -0.000000341 30 6 -0.000000130 0.000001721 -0.000000635 31 6 -0.000000538 0.000002553 -0.000000184 32 1 0.000000450 -0.000001557 -0.000002224 33 1 0.000000020 -0.000001577 0.000001502 34 1 0.000000243 -0.000002782 0.000000958 35 1 0.000000022 0.000002156 -0.000002601 36 1 0.000000154 0.000001457 -0.000003067 37 1 0.000000395 0.000000702 -0.000004308 38 1 -0.000000411 0.000001565 0.000001879 39 1 -0.000000435 0.000002813 0.000000692 40 1 0.000000357 -0.000002120 -0.000000777 41 1 -0.000000480 0.000003212 0.000000588 42 1 -0.000000007 -0.000003479 0.000003745 43 1 0.000000740 -0.000003650 -0.000002217 44 1 -0.000000861 0.000001013 0.000006423 45 1 0.000000495 -0.000002217 -0.000001871 46 1 -0.000000223 0.000002273 -0.000000563 47 1 0.000000211 -0.000000652 -0.000001319 48 1 -0.000000501 0.000003856 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006423 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000026 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 DE= -1.05D-11 DEPred=-1.10D-12 R= 9.55D+00 Trust test= 9.55D+00 RLast= 1.24D-05 DXMaxT set to 9.28D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00237 0.00309 0.00359 0.00532 Eigenvalues --- 0.00731 0.00962 0.01383 0.01400 0.01472 Eigenvalues --- 0.01730 0.01750 0.01881 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02262 0.02406 Eigenvalues --- 0.02445 0.02613 0.02930 0.03757 0.04576 Eigenvalues --- 0.04788 0.04903 0.05370 0.05507 0.05600 Eigenvalues --- 0.05619 0.05772 0.05868 0.06223 0.07008 Eigenvalues --- 0.07909 0.08297 0.08343 0.09439 0.12684 Eigenvalues --- 0.14173 0.15150 0.15595 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16015 Eigenvalues --- 0.16021 0.16060 0.16132 0.16339 0.17142 Eigenvalues --- 0.17981 0.18910 0.19576 0.20213 0.21979 Eigenvalues --- 0.22409 0.22742 0.23029 0.23920 0.23967 Eigenvalues --- 0.24211 0.24458 0.24861 0.24914 0.25003 Eigenvalues --- 0.25098 0.25494 0.25775 0.26031 0.26542 Eigenvalues --- 0.26699 0.27839 0.28503 0.29134 0.30386 Eigenvalues --- 0.31655 0.31842 0.33170 0.34237 0.34422 Eigenvalues --- 0.34539 0.34653 0.34690 0.34820 0.35109 Eigenvalues --- 0.35386 0.35437 0.35462 0.35498 0.35536 Eigenvalues --- 0.35641 0.35666 0.35725 0.35930 0.36121 Eigenvalues --- 0.36241 0.40736 0.41071 0.41389 0.41814 Eigenvalues --- 0.41964 0.42657 0.43903 0.44425 0.45168 Eigenvalues --- 0.45692 0.46126 0.46272 0.46814 0.47130 Eigenvalues --- 0.47202 0.48072 0.48629 0.49304 0.50594 Eigenvalues --- 0.51201 0.53523 0.53690 0.54659 0.59155 Eigenvalues --- 0.63228 0.63668 1.25447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.17385154D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83412 0.16588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 -0.00000 0.00000 0.00000 3.25787 R3 2.57312 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.011740D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780913 2.572263 2 9 0 -3.577340 -1.136266 1.744347 3 9 0 -7.049911 -1.127338 -1.418428 4 8 0 -0.882372 0.272387 -1.281085 5 7 0 -2.120708 2.064548 0.710548 6 7 0 1.551153 -1.021298 0.240932 7 7 0 -1.798158 2.770297 -0.409765 8 7 0 -3.446287 3.818329 0.732247 9 7 0 8.666416 1.000894 -1.655608 10 6 0 -1.573271 -0.218162 -0.146846 11 6 0 -0.893381 -1.576335 0.259450 12 6 0 -1.441641 0.809760 1.013126 13 6 0 -3.058381 -0.467111 -0.481311 14 6 0 -0.817615 -2.547514 -0.933167 15 6 0 0.479492 -1.402484 0.870249 16 6 0 -3.987397 -0.909368 0.465903 17 6 0 -3.547801 -0.261068 -1.777300 18 6 0 2.665539 -0.992955 1.063004 19 6 0 -5.327073 -1.138778 0.185814 20 6 0 -4.884928 -0.477258 -2.110784 21 6 0 -3.103630 2.706010 1.371659 22 6 0 2.425694 -1.374105 2.362070 23 6 0 -5.752341 -0.912706 -1.117642 24 6 0 3.960451 -0.571714 0.497926 25 6 0 -2.624321 3.807025 -0.349990 26 6 0 5.141017 -0.582000 1.263828 27 6 0 4.030816 -0.145484 -0.840785 28 6 0 6.350723 -0.179157 0.716404 29 6 0 5.235822 0.259322 -1.399619 30 6 0 6.407323 0.245890 -0.623349 31 6 0 7.653035 0.662098 -1.192736 32 1 0 -1.533322 -2.017700 1.027851 33 1 0 -0.382966 1.023828 1.172521 34 1 0 -1.872118 0.422271 1.935394 35 1 0 -0.168155 -2.145907 -1.711957 36 1 0 -1.810503 -2.718551 -1.355958 37 1 0 -0.414834 -3.509288 -0.604617 38 1 0 -1.071416 1.229943 -1.348829 39 1 0 -2.850924 0.070865 -2.537050 40 1 0 -6.007321 -1.479770 0.956444 41 1 0 -5.251097 -0.314267 -3.117768 42 1 0 -3.525294 2.337417 2.295935 43 1 0 3.115135 -1.436377 3.190835 44 1 0 -2.626044 4.575611 -1.110409 45 1 0 5.121415 -0.910311 2.297117 46 1 0 3.125313 -0.135381 -1.435041 47 1 0 7.252977 -0.192690 1.317741 48 1 0 5.276202 0.586572 -2.432786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666223 4.289568 6.325869 0.000000 5 N 5.154894 3.665478 6.246416 2.951595 0.000000 6 N 2.575329 5.345551 8.760310 3.148366 4.819290 7 N 6.014045 4.802803 6.617392 2.799539 1.362799 8 N 7.242964 5.058609 6.486226 4.816727 2.198494 9 N 9.384426 12.885523 15.861543 9.583859 11.094688 10 C 3.911116 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742418 2.980421 6.412292 2.421766 1.458486 13 C 5.065384 2.381311 4.152879 2.433415 2.951111 14 C 3.921229 4.095948 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628890 3.625463 2.763207 3.692489 18 C 2.552650 6.281585 10.028237 4.436611 5.690406 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043971 3.889264 6.168652 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189106 5.934782 23 C 7.538369 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660978 11.189692 5.227842 6.631409 25 C 7.158407 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749163 12.494423 6.594526 7.748740 27 C 4.999806 8.096208 11.139129 4.950545 6.718044 28 C 6.101270 10.026921 13.602703 7.517414 8.763525 29 C 6.319727 9.460656 12.363754 6.119356 7.863216 30 C 6.794939 10.354218 13.550463 7.319357 8.821231 31 C 8.222377 11.746569 14.813157 8.544756 10.055615 32 H 2.777992 2.338440 6.099982 3.316537 4.136479 33 H 3.337742 3.898335 7.469182 2.614240 2.077562 34 H 3.493818 2.318042 6.360735 3.368650 2.063764 35 H 4.399543 4.958624 6.962917 2.558106 5.235354 36 H 4.789177 3.903489 5.476062 3.132530 5.219647 37 H 3.803763 4.598946 7.096493 3.870048 5.975560 38 H 5.273290 4.631018 6.426819 0.978386 2.457358 39 H 6.526801 4.507239 4.507604 2.343770 3.880062 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952464 3.517589 6.182551 4.903515 2.135597 43 H 2.455797 6.853585 11.165526 6.236827 6.769221 44 H 8.090570 6.456014 7.224201 4.646208 3.142719 45 H 4.452413 8.719228 12.727668 7.088565 7.988449 46 H 4.933947 7.485708 10.223474 4.031317 6.079800 47 H 6.797644 10.879710 14.592216 8.553017 9.660733 48 H 7.142748 9.939910 12.485970 6.273210 8.171856 6 7 8 9 10 6 N 0.000000 7 N 5.100734 0.000000 8 N 6.974080 2.262496 0.000000 9 N 7.636301 10.685982 12.663229 0.000000 10 C 3.249220 3.008420 4.535884 10.421788 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592475 2.448557 3.626153 10.456170 1.555469 13 C 4.698570 3.474780 4.470815 11.874547 1.542528 14 C 3.052688 5.432728 7.085723 10.151845 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578942 16 C 5.544247 4.370298 4.766010 12.971850 2.584807 17 C 5.536294 3.757736 4.790575 12.279840 2.561053 18 C 1.385085 6.021271 7.785388 6.883081 4.475663 19 C 6.879451 5.299889 5.329995 14.275390 3.879333 20 C 6.873842 4.792519 5.348325 13.639320 3.858919 21 C 6.069462 2.209493 1.327974 12.272153 3.632992 22 C 2.321319 6.534529 8.006113 7.792879 4.860308 23 C 7.429573 5.449878 5.578769 14.555131 4.346201 24 C 2.464323 6.719711 8.613196 5.408965 5.582367 25 C 6.410654 1.326997 1.359042 11.707252 4.165105 26 C 3.758513 7.886124 9.663708 4.843253 6.870520 27 C 2.843570 6.531806 8.607746 4.844266 5.647356 28 C 4.896033 8.739095 10.581188 3.518721 7.970973 29 C 4.231806 7.534035 9.622390 3.519153 6.939826 30 C 5.092655 8.587675 10.568519 2.595976 8.008264 31 C 6.490161 9.715070 11.698816 1.164463 9.327029 32 H 3.335573 5.006176 6.148662 10.970302 2.149383 33 H 2.964999 2.748919 4.169774 9.481042 2.167970 34 H 4.083366 3.319408 3.931765 11.148578 2.198906 35 H 2.834527 5.340569 7.231348 9.378442 2.853091 36 H 4.090410 5.569819 7.054586 11.121596 2.787504 37 H 3.281791 6.433097 8.041820 10.193892 3.518955 38 H 3.804379 1.944913 4.082968 9.745356 1.947724 39 H 5.318674 3.594523 5.008617 11.588401 2.725621 40 H 7.606095 6.135687 5.888889 15.109436 4.740221 41 H 7.619146 5.363825 5.929444 14.055773 4.728850 42 H 6.424510 3.239012 2.155101 12.885604 4.038385 43 H 3.364558 7.402761 8.758358 7.761766 5.882628 44 H 7.113402 2.106052 2.154450 11.857298 5.001703 45 H 4.121526 8.291837 9.910316 5.643029 7.160366 46 H 2.464085 5.808160 7.969622 5.660706 4.872678 47 H 5.861476 9.679184 11.441386 3.501893 8.946972 48 H 4.859013 7.675144 9.825655 3.502745 7.265563 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539892 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171814 3.120212 1.398527 3.832550 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485666 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474476 22 C 3.934230 4.641680 6.243599 4.770171 2.452354 23 C 5.093749 5.107758 2.803729 5.201746 6.559523 24 C 4.962441 5.599688 7.087584 5.364861 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732847 8.383843 6.647956 4.749517 27 C 5.244575 5.856386 7.105587 5.411613 4.137582 28 C 7.391749 7.860466 9.489397 7.727565 5.999295 29 C 6.609786 7.121294 8.376442 6.688796 5.525991 30 C 7.576287 8.037552 9.493582 7.752342 6.331441 31 C 8.953248 9.359527 10.794242 9.062057 7.744554 32 H 1.093054 2.828984 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592718 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718674 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808722 3.776148 39 H 3.790205 3.890475 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625279 6.487846 41 H 5.655803 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661957 43 H 4.967978 5.527364 7.248202 5.805906 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385408 6.905141 8.650152 6.956093 4.881150 46 H 4.593207 5.267246 6.265597 4.649402 3.730989 47 H 8.330522 8.757515 10.470720 8.703231 6.895211 48 H 7.070364 7.553379 8.624602 7.014695 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680200 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830456 4.349342 6.860096 4.596990 5.043176 22 C 6.703668 7.352271 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955082 7.851561 1.474298 9.310053 9.222529 25 C 4.976748 4.409014 7.281414 5.661530 5.154205 26 C 9.169067 9.211244 2.517380 10.538170 10.579157 27 C 8.159821 7.637137 2.491304 9.466289 9.011851 28 C 10.366903 10.208136 3.789851 11.729165 11.589724 29 C 9.482287 8.807127 3.773468 10.772327 10.172409 30 C 10.515289 10.034596 4.287128 11.843484 11.412728 31 C 11.862556 11.254007 5.718625 13.176750 12.623053 32 H 2.750758 3.874630 4.322242 3.984229 4.843269 33 H 4.150720 4.513157 3.656883 5.485859 5.770704 34 H 2.899495 4.130250 4.832625 4.175479 5.124231 35 H 4.567134 3.870258 4.130318 5.588406 5.019104 36 H 3.366183 3.038907 5.372524 4.151989 3.878820 37 H 4.546295 4.662789 4.312956 5.511278 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755552 4.831550 7.137081 4.447803 5.402794 43 H 7.625546 8.393953 2.219555 8.966025 9.645107 44 H 5.867114 4.968686 7.983327 6.452130 5.624482 45 H 9.291060 9.600921 2.749761 10.662115 10.942761 46 H 7.402924 6.683067 2.680868 8.664687 8.045960 47 H 11.295364 11.235691 4.663678 12.666254 12.616041 48 H 9.821125 8.888824 4.640152 11.057275 10.221741 21 22 23 24 25 21 C 0.000000 22 C 6.942742 0.000000 23 C 5.129073 8.899526 0.000000 24 C 7.836333 2.544473 9.852141 0.000000 25 C 2.099059 7.726709 5.713988 7.953084 0.000000 26 C 8.876758 3.034228 11.155538 1.407283 9.064679 27 C 7.995388 3.787374 9.817099 1.406687 7.755904 28 C 9.906479 4.420629 12.263196 2.432124 9.878170 29 C 9.122100 4.971439 11.054089 2.432667 8.687333 30 C 10.024494 5.233591 12.224734 2.812990 9.712209 31 C 11.245422 6.641375 13.497768 4.244502 10.780761 32 H 4.989740 4.227075 4.860481 5.705545 6.084089 33 H 3.204903 3.879907 6.150220 4.676121 3.884315 34 H 2.655161 4.677628 5.114619 6.088775 4.152752 35 H 6.454982 4.890954 5.749534 4.940350 6.582181 36 H 6.207892 5.794535 4.342345 6.430374 6.652624 37 H 7.054446 4.629130 5.957719 5.384057 7.646901 38 H 3.702663 5.725523 5.153198 5.654747 3.170259 39 H 4.720789 7.343843 3.376441 7.484573 4.335143 40 H 5.111221 8.550012 2.165273 10.019546 6.411058 41 H 5.821395 9.491313 2.147063 9.899099 5.616547 42 H 1.080717 7.013846 5.213017 8.229962 3.157914 43 H 7.690371 1.079841 9.872657 2.951941 8.542368 44 H 3.143907 8.542674 6.316281 8.512556 1.081186 45 H 9.032475 2.736098 11.397331 2.167849 9.447584 46 H 7.399377 4.054868 8.917271 2.150396 7.055366 47 H 10.754750 5.078289 13.250955 3.414158 10.786104 48 H 9.443908 5.912723 11.207417 3.414952 8.782233 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753382 4.990206 6.855493 6.226649 7.066708 34 H 7.116433 6.547835 8.334432 7.853132 8.667608 35 H 6.283980 4.732017 7.229163 5.923314 7.081149 36 H 7.729926 6.403677 8.794817 7.649858 8.766829 37 H 6.551914 5.579853 7.655562 6.838448 7.787396 38 H 6.978785 5.308736 7.831915 6.381688 7.578010 39 H 8.873783 7.091013 9.763083 8.168521 9.455582 40 H 11.188651 10.284675 12.428614 11.618250 12.633172 41 H 11.281228 9.558611 12.219712 10.642204 11.935438 42 H 9.202890 8.549772 10.313281 9.733075 10.561894 43 H 2.923612 4.331146 4.262914 5.333383 5.311922 44 H 9.621080 8.165489 10.321211 8.973457 10.029229 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384664 3.255017 0.000000 34 H 10.028522 2.625238 1.778038 0.000000 35 H 8.326193 3.063767 4.291104 4.775165 0.000000 36 H 10.050571 2.500113 4.736714 4.549897 1.775377 37 H 9.101475 2.478064 4.869124 4.902294 1.773658 38 H 8.744304 4.050820 2.621765 3.475569 3.513418 39 H 10.606125 4.336669 4.556301 4.591765 3.576606 40 H 13.993280 4.506788 6.160200 4.655750 6.454453 41 H 13.083412 5.823204 6.625389 6.123271 5.582787 42 H 11.829309 4.954093 3.586336 2.555536 6.887219 43 H 6.649197 5.159902 4.728944 5.468400 5.943130 44 H 10.999174 7.016975 4.781039 5.205339 7.182052 45 H 4.589188 6.864610 5.941701 7.128542 6.751216 46 H 4.603797 5.595698 4.522296 6.053521 3.868569 47 H 2.682014 8.978516 7.733603 9.166625 8.250292 48 H 2.681933 8.070183 6.724256 8.378930 6.134089 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842030 0.000000 39 H 3.202858 4.741975 2.433512 0.000000 40 H 4.949249 6.150753 6.084404 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380500 4.746116 43 H 6.824896 5.582392 6.726442 8.406802 9.392209 44 H 7.343718 8.397074 3.696918 4.730603 7.236888 45 H 8.041528 6.769401 7.498317 9.374970 11.223656 46 H 5.571472 4.960393 4.414077 6.080491 9.535805 47 H 9.781375 8.572666 8.856071 10.817471 13.327513 48 H 7.893337 7.246113 6.471564 8.144139 11.961377 41 42 43 44 45 41 H 0.000000 42 H 6.270408 0.000000 43 H 10.538095 7.690102 0.000000 44 H 5.901804 4.173888 9.359799 0.000000 45 H 11.716025 9.236521 2.258458 10.086114 0.000000 46 H 8.545632 8.016576 4.805353 7.441568 4.302783 47 H 13.268021 11.114379 4.709243 11.235108 2.453103 48 H 10.587952 10.143599 6.355127 8.950229 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3620487129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3133. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3492 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 447. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2753 1998. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 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 0.000000637 -0.000003214 -0.000002290 2 9 0.000000429 -0.000002767 -0.000000792 3 9 -0.000000065 0.000000776 -0.000000162 4 8 -0.000000269 0.000001503 0.000000615 5 7 -0.000000105 -0.000001208 0.000002945 6 7 0.000000128 -0.000000119 -0.000001415 7 7 -0.000000550 0.000000236 0.000004085 8 7 -0.000000485 -0.000001350 0.000005503 9 7 -0.000000406 0.000003367 -0.000000025 10 6 0.000000041 -0.000000030 0.000000112 11 6 0.000000308 -0.000000505 -0.000001721 12 6 0.000000010 -0.000001471 0.000001395 13 6 0.000000002 0.000000171 -0.000000043 14 6 0.000000206 0.000001056 -0.000003018 15 6 0.000000349 -0.000001025 -0.000001784 16 6 0.000000241 -0.000001217 -0.000000243 17 6 -0.000000326 0.000001749 0.000000302 18 6 0.000000320 -0.000000985 -0.000001636 19 6 0.000000122 -0.000001038 -0.000000494 20 6 -0.000000261 0.000001974 0.000000346 21 6 -0.000000159 -0.000002326 0.000004163 22 6 0.000000573 -0.000002685 -0.000002014 23 6 -0.000000054 0.000000595 -0.000000178 24 6 0.000000131 -0.000000080 -0.000001275 25 6 -0.000000565 -0.000000016 0.000005415 26 6 0.000000307 -0.000000883 -0.000001452 27 6 -0.000000110 0.000001649 -0.000000749 28 6 0.000000145 0.000000015 -0.000001216 29 6 -0.000000220 0.000002529 -0.000000359 30 6 -0.000000141 0.000001715 -0.000000635 31 6 -0.000000396 0.000002589 -0.000000238 32 1 0.000000442 -0.000001560 -0.000002214 33 1 0.000000024 -0.000001588 0.000001495 34 1 0.000000240 -0.000002782 0.000000971 35 1 0.000000019 0.000002153 -0.000002601 36 1 0.000000156 0.000001457 -0.000003070 37 1 0.000000397 0.000000699 -0.000004307 38 1 -0.000000411 0.000001555 0.000001870 39 1 -0.000000436 0.000002818 0.000000697 40 1 0.000000359 -0.000002120 -0.000000782 41 1 -0.000000473 0.000003212 0.000000595 42 1 -0.000000002 -0.000003476 0.000003725 43 1 0.000000735 -0.000003657 -0.000002215 44 1 -0.000000863 0.000001032 0.000006417 45 1 0.000000488 -0.000002219 -0.000001873 46 1 -0.000000234 0.000002269 -0.000000562 47 1 0.000000223 -0.000000655 -0.000001309 48 1 -0.000000501 0.000003855 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000020 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 Trust test= 0.00D+00 RLast= 9.57D-06 DXMaxT set to 9.28D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00234 0.00300 0.00330 0.00519 Eigenvalues --- 0.00733 0.00964 0.01385 0.01414 0.01471 Eigenvalues --- 0.01741 0.01770 0.01892 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02130 Eigenvalues --- 0.02131 0.02148 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02263 0.02402 Eigenvalues --- 0.02445 0.02610 0.02925 0.03763 0.04582 Eigenvalues --- 0.04796 0.04893 0.05387 0.05507 0.05600 Eigenvalues --- 0.05622 0.05765 0.05855 0.06243 0.07024 Eigenvalues --- 0.07992 0.08318 0.08340 0.09436 0.12676 Eigenvalues --- 0.14236 0.15056 0.15602 0.15976 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16021 0.16060 0.16132 0.16354 0.17145 Eigenvalues --- 0.17992 0.18942 0.19554 0.20111 0.21977 Eigenvalues --- 0.22423 0.22731 0.23020 0.23934 0.23970 Eigenvalues --- 0.24218 0.24454 0.24858 0.24902 0.25001 Eigenvalues --- 0.25096 0.25491 0.25774 0.26027 0.26503 Eigenvalues --- 0.26782 0.27918 0.28528 0.29139 0.30428 Eigenvalues --- 0.31668 0.31832 0.33895 0.34235 0.34424 Eigenvalues --- 0.34541 0.34680 0.34700 0.34825 0.35110 Eigenvalues --- 0.35394 0.35436 0.35463 0.35519 0.35541 Eigenvalues --- 0.35640 0.35663 0.35740 0.35939 0.36132 Eigenvalues --- 0.36424 0.40711 0.41085 0.41410 0.41889 Eigenvalues --- 0.41959 0.42730 0.43860 0.44481 0.45245 Eigenvalues --- 0.45686 0.46135 0.46288 0.46883 0.47141 Eigenvalues --- 0.47207 0.48070 0.48732 0.49380 0.50495 Eigenvalues --- 0.51135 0.53490 0.53680 0.54701 0.59315 Eigenvalues --- 0.63111 0.64140 1.25413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.19282867D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.24241012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 -0.00000 0.00000 0.00000 0.00000 2.57312 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91496 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 -0.00000 0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 0.00000 0.00000 0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 -0.00000 0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A10 1.90410 0.00000 0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93054 A12 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A13 1.91023 -0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95458 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2.08124 A40 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 A41 2.16139 -0.00000 0.00000 0.00000 0.00000 2.16139 A42 2.13339 0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05935 -0.00000 0.00000 0.00000 0.00000 2.05935 A44 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A45 1.99847 -0.00000 0.00000 -0.00000 -0.00000 1.99847 A46 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 A49 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A50 2.12523 0.00000 0.00000 0.00000 0.00000 2.12523 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12076 -0.00000 0.00000 -0.00000 -0.00000 2.12076 A53 2.09509 -0.00000 0.00000 0.00000 0.00000 2.09509 A54 1.92925 -0.00000 0.00000 -0.00000 -0.00000 1.92925 A55 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A56 2.21030 0.00000 0.00000 0.00000 0.00000 2.21030 A57 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A58 2.10407 0.00000 0.00000 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2.09261 0.00000 0.00000 0.00000 0.00000 2.09261 A78 2.09241 0.00000 0.00000 0.00000 0.00000 2.09241 A79 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A80 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A82 2.09635 -0.00000 0.00000 0.00000 0.00000 2.09635 A83 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A84 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.11241 0.00000 0.00000 0.00000 0.00000 3.11241 D3 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D4 3.13641 0.00000 0.00000 0.00000 0.00000 3.13642 D5 -2.79858 -0.00000 0.00000 0.00000 0.00000 -2.79858 D6 -0.72103 0.00000 0.00000 0.00000 0.00000 -0.72103 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D9 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D10 -0.98799 -0.00000 0.00000 -0.00000 -0.00000 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-0.00790 D29 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D30 -0.92654 -0.00000 0.00000 -0.00000 -0.00000 -0.92654 D31 1.24976 -0.00000 0.00000 -0.00000 -0.00000 1.24976 D32 -2.98640 -0.00000 0.00000 -0.00000 -0.00000 -2.98641 D33 -2.99421 -0.00000 0.00000 -0.00000 -0.00000 -2.99421 D34 -0.81791 -0.00000 0.00000 -0.00000 -0.00000 -0.81791 D35 1.22911 -0.00000 0.00000 -0.00000 -0.00000 1.22911 D36 1.16775 -0.00000 0.00000 -0.00000 -0.00000 1.16775 D37 -2.93913 -0.00000 0.00000 -0.00000 -0.00000 -2.93914 D38 -0.89211 -0.00000 0.00000 -0.00000 -0.00000 -0.89212 D39 1.14792 -0.00000 0.00000 -0.00000 -0.00000 1.14792 D40 -0.93849 -0.00000 0.00000 0.00000 0.00000 -0.93849 D41 -3.03866 -0.00000 0.00000 -0.00000 -0.00000 -3.03866 D42 -3.08836 0.00000 0.00000 -0.00000 -0.00000 -3.08836 D43 1.10842 0.00000 0.00000 0.00000 0.00000 1.10842 D44 -0.99176 0.00000 0.00000 -0.00000 -0.00000 -0.99176 D45 -0.97789 -0.00000 0.00000 -0.00000 -0.00000 -0.97789 D46 -3.06430 -0.00000 0.00000 0.00000 0.00000 -3.06430 D47 1.11871 -0.00000 0.00000 -0.00000 -0.00000 1.11871 D48 -3.10210 -0.00000 0.00000 -0.00000 -0.00000 -3.10210 D49 0.04400 -0.00000 0.00000 -0.00000 -0.00000 0.04400 D50 1.12394 -0.00000 0.00000 -0.00000 -0.00000 1.12394 D51 -2.01315 -0.00000 0.00000 -0.00000 -0.00000 -2.01315 D52 -0.99197 -0.00000 0.00000 -0.00000 -0.00000 -0.99197 D53 2.15413 -0.00000 0.00000 -0.00000 -0.00000 2.15413 D54 1.12838 0.00000 0.00000 -0.00000 -0.00000 1.12838 D55 -0.97683 0.00000 0.00000 -0.00000 -0.00000 -0.97683 D56 -3.06327 0.00000 0.00000 -0.00000 -0.00000 -3.06327 D57 -1.08187 0.00000 0.00000 -0.00000 -0.00000 -1.08187 D58 3.09610 0.00000 0.00000 -0.00000 -0.00000 3.09610 D59 1.00967 0.00000 0.00000 -0.00000 -0.00000 1.00967 D60 -3.12114 -0.00000 0.00000 -0.00000 -0.00000 -3.12114 D61 1.05683 -0.00000 0.00000 -0.00000 -0.00000 1.05683 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96172 -0.00000 0.00000 -0.00001 -0.00001 1.96171 D64 -1.22051 -0.00000 0.00000 -0.00001 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0.00000 -3.14135 D83 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D84 -0.00735 0.00000 0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D86 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D87 3.13975 0.00000 0.00000 0.00000 0.00000 3.13975 D88 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D89 -3.08835 -0.00000 0.00000 -0.00004 -0.00004 -3.08839 D90 0.05380 -0.00000 0.00000 -0.00004 -0.00004 0.05375 D91 0.05490 -0.00000 0.00000 -0.00005 -0.00005 0.05486 D92 -3.08613 -0.00000 0.00000 -0.00005 -0.00005 -3.08618 D93 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D100 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D101 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D102 0.00654 -0.00000 0.00000 -0.00001 -0.00001 0.00654 D103 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D104 -3.13560 0.00000 0.00000 -0.00001 -0.00001 -3.13560 D105 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D106 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D107 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D109 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 0.00000 0.00000 3.13652 D112 -0.00315 -0.00000 0.00000 0.00000 0.00000 -0.00315 D113 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D114 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.311417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763626 -1.780902 2.572262 2 9 0 -3.577343 -1.136282 1.744338 3 9 0 -7.049904 -1.127340 -1.418447 4 8 0 -0.882371 0.272405 -1.281074 5 7 0 -2.120719 2.064547 0.710567 6 7 0 1.551156 -1.021294 0.240929 7 7 0 -1.798166 2.770306 -0.409738 8 7 0 -3.446308 3.818320 0.732271 9 7 0 8.666427 1.000858 -1.655624 10 6 0 -1.573272 -0.218155 -0.146841 11 6 0 -0.893379 -1.576328 0.259448 12 6 0 -1.441649 0.809759 1.013139 13 6 0 -3.058379 -0.467106 -0.481313 14 6 0 -0.817611 -2.547501 -0.933175 15 6 0 0.479494 -1.402477 0.870247 16 6 0 -3.987397 -0.909375 0.465895 17 6 0 -3.547797 -0.261053 -1.777301 18 6 0 2.665542 -0.992949 1.063001 19 6 0 -5.327072 -1.138787 0.185800 20 6 0 -4.884923 -0.477246 -2.110791 21 6 0 -3.103649 2.705998 1.371677 22 6 0 2.425696 -1.374095 2.362069 23 6 0 -5.752337 -0.912706 -1.117655 24 6 0 3.960455 -0.571713 0.497922 25 6 0 -2.624335 3.807029 -0.349961 26 6 0 5.141011 -0.581948 1.263840 27 6 0 4.030831 -0.145542 -0.840806 28 6 0 6.350718 -0.179115 0.716413 29 6 0 5.235839 0.259254 -1.399644 30 6 0 6.407331 0.245871 -0.623359 31 6 0 7.653044 0.662070 -1.192749 32 1 0 -1.533318 -2.017699 1.027847 33 1 0 -0.382975 1.023829 1.172539 34 1 0 -1.872128 0.422262 1.935403 35 1 0 -0.168153 -2.145888 -1.711964 36 1 0 -1.810499 -2.718539 -1.355965 37 1 0 -0.414827 -3.509275 -0.604630 38 1 0 -1.071418 1.229960 -1.348811 39 1 0 -2.850920 0.070889 -2.537046 40 1 0 -6.007320 -1.479789 0.956425 41 1 0 -5.251089 -0.314247 -3.117775 42 1 0 -3.525317 2.337396 2.295948 43 1 0 3.115136 -1.436370 3.190833 44 1 0 -2.626059 4.575620 -1.110374 45 1 0 5.121400 -0.910209 2.297145 46 1 0 3.125335 -0.135477 -1.435074 47 1 0 7.252965 -0.192608 1.317762 48 1 0 5.276227 0.586458 -2.432825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465983 0.000000 3 F 8.797963 4.697017 0.000000 4 O 4.666216 4.289567 6.325869 0.000000 5 N 5.154884 3.665480 6.246416 2.951595 0.000000 6 N 2.575329 5.345555 8.760309 3.148366 4.819299 7 N 6.014033 4.802805 6.617393 2.799538 1.362798 8 N 7.242955 5.058609 6.486219 4.816725 2.198494 9 N 9.384427 12.885535 15.861543 9.583865 11.094720 10 C 3.911111 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742409 2.980422 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433414 2.951111 14 C 3.921233 4.095942 6.410447 2.842023 5.066652 15 C 1.766576 4.158464 7.874368 3.047636 4.336688 16 C 5.269588 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281590 10.028237 4.436609 5.690412 19 C 6.572983 2.343203 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364129 4.155818 4.696977 21 C 6.043963 3.889264 6.168647 4.230075 1.347099 22 C 1.723992 6.039422 10.204910 5.189100 5.934779 23 C 7.538370 3.601610 1.349157 5.014754 5.039353 24 C 3.998092 7.660985 11.189692 5.227842 6.631423 25 C 7.158396 5.452580 6.713815 4.049070 2.101093 26 C 4.723447 8.749163 12.494420 6.594516 7.748727 27 C 4.999806 8.096224 11.139133 4.950562 6.718096 28 C 6.101270 10.026924 13.602700 7.517407 8.763521 29 C 6.319728 9.460672 12.363757 6.119373 7.863270 30 C 6.794940 10.354228 13.550463 7.319361 8.821257 31 C 8.222378 11.746580 14.813157 8.544761 10.055645 32 H 2.777993 2.338438 6.099985 3.316538 4.136477 33 H 3.337729 3.898335 7.469182 2.614240 2.077562 34 H 3.493812 2.318043 6.360735 3.368650 2.063764 35 H 4.399547 4.958619 6.962908 2.558108 5.235354 36 H 4.789180 3.903480 5.476056 3.132535 5.219646 37 H 3.803770 4.598941 7.096490 3.870049 5.975560 38 H 5.273281 4.631019 6.426820 0.978386 2.457358 39 H 6.526799 4.507239 4.507603 2.343770 3.880059 40 H 6.967590 2.577517 2.617483 5.860178 5.265780 41 H 8.408590 5.207428 2.604721 4.775283 5.487630 42 H 5.952459 3.517587 6.182543 4.903512 2.135597 43 H 2.455796 6.853589 11.165528 6.236820 6.769219 44 H 8.090559 6.456016 7.224200 4.646207 3.142719 45 H 4.452414 8.719222 12.727663 7.088546 7.988409 46 H 4.933947 7.485731 10.223481 4.031352 6.079883 47 H 6.797644 10.879708 14.592211 8.553004 9.660713 48 H 7.142749 9.939931 12.485976 6.273237 8.171932 6 7 8 9 10 6 N 0.000000 7 N 5.100742 0.000000 8 N 6.974090 2.262496 0.000000 9 N 7.636301 10.686014 12.663273 0.000000 10 C 3.249224 3.008420 4.535882 10.421797 0.000000 11 C 2.506822 4.489953 5.986922 10.084605 1.572247 12 C 3.592485 2.448556 3.626153 10.456195 1.555468 13 C 4.698572 3.474780 4.470811 11.874553 1.542528 14 C 3.052685 5.432729 7.085720 10.151835 2.572003 15 C 1.299923 4.923233 6.533581 8.898421 2.578941 16 C 5.544250 4.370299 4.766008 12.971857 2.584807 17 C 5.536294 3.757735 4.790568 12.279841 2.561053 18 C 1.385085 6.021274 7.785397 6.883081 4.475664 19 C 6.879452 5.299891 5.329992 14.275395 3.879333 20 C 6.873841 4.792519 5.348317 13.639320 3.858919 21 C 6.069474 2.209493 1.327974 12.272193 3.632990 22 C 2.321319 6.534522 8.006113 7.792880 4.860305 23 C 7.429573 5.449879 5.578763 14.555132 4.346201 24 C 2.464323 6.719722 8.613214 5.408966 5.582371 25 C 6.410662 1.326997 1.359042 11.707291 4.165104 26 C 3.758514 7.886105 9.663693 4.843253 6.870514 27 C 2.843568 6.531860 8.607809 4.844266 5.647374 28 C 4.896034 8.739086 10.581185 3.518721 7.970970 29 C 4.231805 7.534091 9.622457 3.519153 6.939844 30 C 5.092655 8.587700 10.568553 2.595976 8.008272 31 C 6.490160 9.715099 11.698856 1.164463 9.327038 32 H 3.335572 5.006175 6.148659 10.970301 2.149383 33 H 2.965011 2.748918 4.169775 9.481071 2.167970 34 H 4.083378 3.319408 3.931765 11.148604 2.198906 35 H 2.834524 5.340571 7.231346 9.378432 2.853091 36 H 4.090408 5.569822 7.054582 11.121586 2.787504 37 H 3.281785 6.433098 8.041818 10.193873 3.518955 38 H 3.804382 1.944913 4.082966 9.745370 1.947724 39 H 5.318673 3.594521 5.008609 11.588400 2.725622 40 H 7.606097 6.135689 5.888887 15.109443 4.740221 41 H 7.619144 5.363824 5.929435 14.055769 4.728850 42 H 6.424522 3.239012 2.155101 12.885646 4.038383 43 H 3.364558 7.402755 8.758359 7.761768 5.882626 44 H 7.113409 2.106052 2.154450 11.857337 5.001703 45 H 4.121529 8.291791 9.910269 5.643028 7.160352 46 H 2.464082 5.808249 7.969718 5.660706 4.872709 47 H 5.861477 9.679157 11.441363 3.501893 8.946964 48 H 4.859011 7.675228 9.825752 3.502745 7.265588 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090836 0.000000 15 C 1.512640 2.933462 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832545 4.512180 17 C 3.595029 3.656371 1.400562 3.659824 4.952922 18 C 3.694854 4.485673 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855082 5.852710 20 C 4.770580 4.824049 2.447767 4.713360 6.206417 21 C 4.945773 2.546864 3.674807 6.175562 5.474479 22 C 3.934230 4.641679 6.243599 4.770173 2.452353 23 C 5.093749 5.107758 2.803729 5.201741 6.559524 24 C 4.962441 5.599700 7.087586 5.364857 3.598038 25 C 5.687541 3.498631 4.298125 6.632076 6.185597 26 C 6.197697 6.732838 8.383838 6.647965 4.749518 27 C 5.244573 5.856428 7.105599 5.411591 4.137581 28 C 7.391750 7.860465 9.489394 7.727570 5.999296 29 C 6.609785 7.121336 8.376454 6.688776 5.525990 30 C 7.576286 8.037573 9.493586 7.752334 6.331441 31 C 8.953247 9.359551 10.794247 9.062048 7.744554 32 H 1.093054 2.828982 2.647208 2.153725 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592720 34 H 2.785883 1.089053 2.835258 4.261484 3.161386 35 H 2.176422 4.217087 3.561772 1.090688 2.764040 36 H 2.180668 4.265863 2.718671 1.092627 3.454288 37 H 2.170697 4.724997 4.032167 1.093246 2.722806 38 H 3.239360 2.427437 2.753290 3.808725 3.776145 39 H 3.790207 3.890474 2.135069 3.682759 4.987195 40 H 5.162121 5.107896 3.433492 5.625272 6.487848 41 H 5.655804 5.730590 3.432532 5.423618 7.065985 42 H 5.137283 2.884605 3.974474 6.451444 5.661960 43 H 4.967978 5.527363 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100167 7.351240 7.021749 45 H 6.385412 6.905112 8.650142 6.956115 4.881152 46 H 4.593203 5.267311 6.265618 4.649364 3.730987 47 H 8.330523 8.757502 10.470713 8.703242 6.895212 48 H 7.070362 7.553436 8.624620 7.014664 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870850 0.000000 19 C 1.387736 2.791057 8.041929 0.000000 20 C 2.762535 1.394940 8.206608 2.430527 0.000000 21 C 3.830453 4.349336 6.860106 4.596987 5.043170 22 C 6.703670 7.352269 1.374909 8.055862 8.617189 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955086 7.851561 1.474298 9.310056 9.222528 25 C 4.976748 4.409010 7.281418 5.661530 5.154201 26 C 9.169065 9.211238 2.517380 10.538168 10.579151 27 C 8.159834 7.637144 2.491304 9.466298 9.011856 28 C 10.366902 10.208131 3.789852 11.729165 11.589719 29 C 9.482300 8.807134 3.773468 10.772336 10.172412 30 C 10.515295 10.034596 4.287128 11.843488 11.412727 31 C 11.862563 11.254008 5.718625 13.176755 12.623052 32 H 2.750759 3.874633 4.322242 3.984231 4.843273 33 H 4.150720 4.513156 3.656891 5.485859 5.770703 34 H 2.899496 4.130250 4.832634 4.175479 5.124230 35 H 4.567128 3.870254 4.130318 5.588399 5.019098 36 H 3.366175 3.038908 5.372523 4.151980 3.878819 37 H 4.546291 4.662790 4.312953 5.511274 5.607448 38 H 4.046338 2.922187 4.972227 5.106524 4.247115 39 H 3.357105 1.083068 6.672589 3.874085 2.149259 40 H 2.155477 3.873994 8.687169 1.082998 3.416531 41 H 3.846269 2.168156 8.978450 3.405766 1.083819 42 H 3.755547 4.831543 7.137093 4.447797 5.402785 43 H 7.625548 8.393951 2.219555 8.966028 9.645106 44 H 5.867115 4.968682 7.983330 6.452130 5.624478 45 H 9.291052 9.600911 2.749762 10.662109 10.942753 46 H 7.402943 6.683082 2.680867 8.664701 8.045970 47 H 11.295360 11.235682 4.663678 12.666251 12.616033 48 H 9.821142 8.888836 4.640152 11.057288 10.221748 21 22 23 24 25 21 C 0.000000 22 C 6.942743 0.000000 23 C 5.129068 8.899527 0.000000 24 C 7.836351 2.544473 9.852142 0.000000 25 C 2.099059 7.726704 5.713986 7.953097 0.000000 26 C 8.876747 3.034228 11.155534 1.407283 9.064660 27 C 7.995446 3.787375 9.817105 1.406687 7.755964 28 C 9.906478 4.420630 12.263193 2.432125 9.878162 29 C 9.122161 4.971440 11.054095 2.432667 8.687397 30 C 10.024526 5.233592 12.224735 2.812991 9.712238 31 C 11.245459 6.641375 13.497770 4.244503 10.780797 32 H 4.989737 4.227075 4.860484 5.705545 6.084088 33 H 3.204904 3.879904 6.150219 4.676136 3.884315 34 H 2.655161 4.677631 5.114619 6.088790 4.152752 35 H 6.454980 4.890957 5.749526 4.940347 6.582180 36 H 6.207887 5.794536 4.342339 6.430371 6.652624 37 H 7.054444 4.629132 5.957716 5.384049 7.646901 38 H 3.702662 5.725517 5.153198 5.654750 3.170258 39 H 4.720782 7.343839 3.376440 7.484571 4.335138 40 H 5.111219 8.550015 2.165274 10.019550 6.411059 41 H 5.821388 9.491311 2.147063 9.899096 5.616542 42 H 1.080717 7.013850 5.213009 8.229982 3.157914 43 H 7.690373 1.079841 9.872658 2.951942 8.542364 44 H 3.143907 8.542669 6.316279 8.512568 1.081186 45 H 9.032434 2.736097 11.397325 2.167850 9.447535 46 H 7.399465 4.054869 8.917281 2.150396 7.055461 47 H 10.754732 5.078289 13.250950 3.414158 10.786076 48 H 9.443993 5.912724 11.207426 3.414952 8.782328 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160892 8.101569 7.543124 8.420459 33 H 5.753371 4.990258 6.855491 6.226699 7.066734 34 H 7.116428 6.547875 8.334434 7.853171 8.667630 35 H 6.283991 4.731994 7.229170 5.923292 7.081141 36 H 7.729934 6.403658 8.794822 7.649839 8.766822 37 H 6.551928 5.579817 7.655568 6.838413 7.787381 38 H 6.978770 5.308768 7.831906 6.381720 7.578020 39 H 8.873775 7.091020 9.763076 8.168527 9.455581 40 H 11.188651 10.284684 12.428615 11.618260 12.633178 41 H 11.281221 9.558613 12.219705 10.642205 11.935434 42 H 9.202883 8.549829 10.313284 9.733135 10.561928 43 H 2.923612 4.331149 4.262914 5.333385 5.311924 44 H 9.621058 8.165550 10.321200 8.973523 10.029258 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823515 0.000000 33 H 8.384692 3.255014 0.000000 34 H 10.028546 2.625236 1.778038 0.000000 35 H 8.326184 3.063767 4.291109 4.775166 0.000000 36 H 10.050562 2.500113 4.736716 4.549894 1.775377 37 H 9.101458 2.478064 4.869125 4.902294 1.773658 38 H 8.744318 4.050820 2.621765 3.475569 3.513420 39 H 10.606125 4.336673 4.556300 4.591765 3.576604 40 H 13.993286 4.506788 6.160200 4.655751 6.454445 41 H 13.083408 5.823207 6.625388 6.123270 5.582782 42 H 11.829348 4.954089 3.586338 2.555536 6.887216 43 H 6.649199 5.159902 4.728940 5.468402 5.943133 44 H 10.999209 7.016974 4.781039 5.205339 7.182052 45 H 4.589187 6.864614 5.941665 7.128518 6.751239 46 H 4.603797 5.595694 4.522376 6.053580 3.868525 47 H 2.682014 8.978517 7.733588 9.166616 8.250305 48 H 2.681933 8.070179 6.724323 8.378983 6.134055 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017081 4.842032 0.000000 39 H 3.202863 4.741978 2.433511 0.000000 40 H 4.949238 6.150747 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499277 4.304588 42 H 6.468350 7.229943 4.531259 5.380493 4.746111 43 H 6.824897 5.582394 6.726435 8.406798 9.392214 44 H 7.343719 8.397074 3.696917 4.730598 7.236889 45 H 8.041548 6.769435 7.498287 9.374958 11.223652 46 H 5.571438 4.960333 4.414136 6.080506 9.535819 47 H 9.781386 8.572683 8.856052 10.817461 13.327511 48 H 7.893308 7.246063 6.471614 8.144151 11.961390 41 42 43 44 45 41 H 0.000000 42 H 6.270398 0.000000 43 H 10.538094 7.690107 0.000000 44 H 5.901800 4.173888 9.359793 0.000000 45 H 11.716017 9.236485 2.258455 10.086060 0.000000 46 H 8.545638 8.016658 4.805356 7.441666 4.302783 47 H 13.268012 11.114366 4.709242 11.235076 2.453102 48 H 10.587956 10.143681 6.355130 8.950330 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620943 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3617403401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2536 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1637 723. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000749 -0.000003215 -0.000002249 2 9 0.000000386 -0.000002747 -0.000000846 3 9 -0.000000162 0.000000767 -0.000000199 4 8 -0.000000208 0.000001387 0.000000522 5 7 -0.000000435 -0.000001365 0.000003444 6 7 0.000000356 -0.000000099 -0.000001494 7 7 -0.000000201 0.000000273 0.000003648 8 7 -0.000000196 -0.000001723 0.000005561 9 7 -0.000000436 0.000003352 -0.000000000 10 6 -0.000000042 -0.000000093 0.000000125 11 6 0.000000103 -0.000000415 -0.000001825 12 6 0.000000077 -0.000001564 0.000001369 13 6 -0.000000207 0.000000111 0.000000044 14 6 0.000000208 0.000000999 -0.000003090 15 6 0.000000305 -0.000001056 -0.000001679 16 6 0.000000145 -0.000001205 -0.000000453 17 6 -0.000000137 0.000001737 0.000000494 18 6 0.000000240 -0.000001028 -0.000001417 19 6 0.000000381 -0.000000996 -0.000000382 20 6 -0.000000337 0.000001979 0.000000235 21 6 -0.000000238 -0.000001972 0.000004021 22 6 0.000000606 -0.000002671 -0.000002098 23 6 -0.000000031 0.000000564 0.000000008 24 6 0.000000217 -0.000000101 -0.000001207 25 6 -0.000000995 0.000000270 0.000005662 26 6 0.000000240 -0.000000903 -0.000001483 27 6 -0.000000202 0.000001645 -0.000000749 28 6 0.000000051 -0.000000133 -0.000000890 29 6 -0.000000437 0.000002547 -0.000000490 30 6 -0.000000125 0.000001720 -0.000000620 31 6 -0.000000129 0.000002702 -0.000000392 32 1 0.000000480 -0.000001561 -0.000002221 33 1 0.000000075 -0.000001535 0.000001530 34 1 0.000000243 -0.000002757 0.000000932 35 1 0.000000025 0.000002170 -0.000002587 36 1 0.000000183 0.000001466 -0.000003042 37 1 0.000000394 0.000000703 -0.000004294 38 1 -0.000000418 0.000001599 0.000001889 39 1 -0.000000398 0.000002821 0.000000668 40 1 0.000000355 -0.000002108 -0.000000820 41 1 -0.000000513 0.000003219 0.000000521 42 1 0.000000076 -0.000003442 0.000003600 43 1 0.000000696 -0.000003626 -0.000002313 44 1 -0.000000817 0.000000963 0.000006401 45 1 0.000000489 -0.000002225 -0.000001926 46 1 -0.000000197 0.000002300 -0.000000554 47 1 0.000000268 -0.000000660 -0.000001319 48 1 -0.000000489 0.000003906 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000060 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -7.73D-12 DEPred=-3.31D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 9.72D-05 DXMaxT set to 9.28D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00240 0.00323 0.00347 0.00533 Eigenvalues --- 0.00730 0.00963 0.01389 0.01415 0.01474 Eigenvalues --- 0.01738 0.01762 0.01886 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02130 Eigenvalues --- 0.02133 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02235 0.02263 0.02404 Eigenvalues --- 0.02446 0.02603 0.02930 0.03762 0.04571 Eigenvalues --- 0.04771 0.04885 0.05379 0.05507 0.05579 Eigenvalues --- 0.05620 0.05773 0.05867 0.06260 0.07045 Eigenvalues --- 0.07948 0.08299 0.08332 0.09433 0.12664 Eigenvalues --- 0.13952 0.15058 0.15547 0.15980 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16025 0.16058 0.16134 0.16339 0.17147 Eigenvalues --- 0.17988 0.18905 0.19393 0.20062 0.21974 Eigenvalues --- 0.22424 0.22732 0.22977 0.23928 0.23951 Eigenvalues --- 0.24248 0.24456 0.24848 0.24895 0.25003 Eigenvalues --- 0.25092 0.25495 0.25772 0.26039 0.26504 Eigenvalues --- 0.26724 0.27908 0.28528 0.29076 0.30233 Eigenvalues --- 0.31561 0.31888 0.33837 0.34212 0.34423 Eigenvalues --- 0.34540 0.34678 0.34702 0.34822 0.35095 Eigenvalues --- 0.35358 0.35436 0.35458 0.35527 0.35547 Eigenvalues --- 0.35643 0.35666 0.35728 0.35922 0.36092 Eigenvalues --- 0.36492 0.40700 0.41057 0.41361 0.41889 Eigenvalues --- 0.41960 0.42673 0.43964 0.44309 0.45230 Eigenvalues --- 0.45715 0.46126 0.46260 0.46806 0.47133 Eigenvalues --- 0.47190 0.48097 0.48732 0.49332 0.50809 Eigenvalues --- 0.51087 0.53445 0.53662 0.54701 0.59256 Eigenvalues --- 0.63098 0.63741 1.25385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.81191587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16956 0.83044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57312 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 -0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 -0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 -0.00000 0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 0.00000 2.50766 R13 2.50951 -0.00000 -0.00000 0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 -0.00000 0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 0.00000 2.85848 R21 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 -0.00000 0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 -0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00000 -0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 0.00000 0.00000 -0.00000 0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 -0.00000 0.00000 2.70517 A1 1.55784 0.00000 0.00000 -0.00000 0.00000 1.55784 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 0.00000 -0.00000 0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 0.00000 0.00000 0.00000 1.90661 A5 2.27521 0.00000 0.00000 -0.00000 0.00000 2.27521 A6 1.96270 -0.00000 -0.00000 0.00000 -0.00000 1.96270 A7 1.79282 -0.00000 -0.00000 0.00000 -0.00000 1.79282 A8 1.79302 0.00000 0.00000 0.00000 0.00000 1.79302 A9 1.87057 -0.00000 -0.00000 0.00000 -0.00000 1.87057 A10 1.90410 0.00000 0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 -0.00000 0.00000 -0.00000 1.93054 A12 1.91937 0.00000 -0.00000 0.00000 -0.00000 1.91937 A13 1.91023 0.00000 -0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 0.00000 1.92818 A15 1.94544 -0.00000 -0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 0.00000 0.00000 -0.00000 0.00000 1.97963 A17 1.85178 0.00000 0.00000 -0.00000 0.00000 1.85178 A18 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 0.00000 -0.00000 0.00000 -0.00000 1.89504 A20 1.86911 -0.00000 -0.00000 0.00000 -0.00000 1.86911 A21 1.95458 0.00000 0.00000 -0.00000 0.00000 1.95458 A22 1.88922 -0.00000 -0.00000 0.00000 0.00000 1.88922 A23 1.87314 -0.00000 -0.00000 0.00000 -0.00000 1.87314 A24 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 -0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 0.00000 -0.00000 0.00000 -0.00000 1.90648 A27 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A29 2.02764 0.00000 0.00000 0.00000 0.00000 2.02764 A30 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A31 1.93232 -0.00000 -0.00000 0.00000 -0.00000 1.93232 A32 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A33 1.89911 0.00000 0.00000 0.00000 0.00000 1.89911 A34 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A35 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.708408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763626 -1.780906 2.572264 2 9 0 -3.577341 -1.136271 1.744344 3 9 0 -7.049908 -1.127342 -1.418436 4 8 0 -0.882372 0.272394 -1.281080 5 7 0 -2.120713 2.064549 0.710554 6 7 0 1.551155 -1.021296 0.240932 7 7 0 -1.798162 2.770301 -0.409756 8 7 0 -3.446297 3.818326 0.732253 9 7 0 8.666421 1.000878 -1.655615 10 6 0 -1.573272 -0.218158 -0.146843 11 6 0 -0.893380 -1.576331 0.259451 12 6 0 -1.441645 0.809761 1.013130 13 6 0 -3.058380 -0.467110 -0.481312 14 6 0 -0.817612 -2.547509 -0.933168 15 6 0 0.479493 -1.402479 0.870250 16 6 0 -3.987397 -0.909371 0.465901 17 6 0 -3.547799 -0.261064 -1.777301 18 6 0 2.665541 -0.992952 1.063004 19 6 0 -5.327072 -1.138783 0.185808 20 6 0 -4.884926 -0.477256 -2.110787 21 6 0 -3.103639 2.706006 1.371663 22 6 0 2.425695 -1.374098 2.362071 23 6 0 -5.752339 -0.912708 -1.117648 24 6 0 3.960453 -0.571713 0.497925 25 6 0 -2.624328 3.807026 -0.349982 26 6 0 5.141017 -0.581991 1.263830 27 6 0 4.030820 -0.145496 -0.840790 28 6 0 6.350724 -0.179153 0.716404 29 6 0 5.235827 0.259307 -1.399625 30 6 0 6.407326 0.245882 -0.623353 31 6 0 7.653039 0.662086 -1.192741 32 1 0 -1.533320 -2.017698 1.027851 33 1 0 -0.382971 1.023830 1.172528 34 1 0 -1.872123 0.422270 1.935397 35 1 0 -0.168153 -2.145900 -1.711957 36 1 0 -1.810500 -2.718547 -1.355958 37 1 0 -0.414830 -3.509283 -0.604618 38 1 0 -1.071417 1.229949 -1.348823 39 1 0 -2.850922 0.070872 -2.537049 40 1 0 -6.007321 -1.479778 0.956437 41 1 0 -5.251093 -0.314263 -3.117771 42 1 0 -3.525305 2.337411 2.295938 43 1 0 3.115136 -1.436370 3.190835 44 1 0 -2.626051 4.575614 -1.110399 45 1 0 5.121413 -0.910293 2.297121 46 1 0 3.125318 -0.135399 -1.435047 47 1 0 7.252976 -0.192679 1.317742 48 1 0 5.276208 0.586547 -2.432795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465983 0.000000 3 F 8.797962 4.697017 0.000000 4 O 4.666221 4.289568 6.325869 0.000000 5 N 5.154891 3.665479 6.246417 2.951595 0.000000 6 N 2.575329 5.345553 8.760309 3.148366 4.819294 7 N 6.014041 4.802805 6.617393 2.799539 1.362798 8 N 7.242961 5.058609 6.486224 4.816727 2.198494 9 N 9.384426 12.885528 15.861543 9.583862 11.094702 10 C 3.911115 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742415 2.980421 6.412292 2.421766 1.458485 13 C 5.065384 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095945 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874367 3.047638 4.336688 16 C 5.269588 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281588 10.028237 4.436611 5.690409 19 C 6.572982 2.343202 2.354122 4.888614 4.562612 20 C 7.452289 4.123847 2.364129 4.155818 4.696979 21 C 6.043969 3.889264 6.168650 4.230076 1.347099 22 C 1.723992 6.039420 10.204909 5.189104 5.934782 23 C 7.538370 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660981 11.189692 5.227842 6.631416 25 C 7.158403 5.452580 6.713817 4.049071 2.101093 26 C 4.723447 8.749165 12.494423 6.594525 7.748743 27 C 4.999806 8.096213 11.139130 4.950549 6.718059 28 C 6.101270 10.026924 13.602703 7.517414 8.763531 29 C 6.319727 9.460661 12.363754 6.119361 7.863233 30 C 6.794939 10.354223 13.550463 7.319359 8.821242 31 C 8.222377 11.746574 14.813157 8.544758 10.055628 32 H 2.777993 2.338439 6.099983 3.316538 4.136478 33 H 3.337737 3.898335 7.469182 2.614240 2.077562 34 H 3.493816 2.318042 6.360735 3.368650 2.063764 35 H 4.399544 4.958622 6.962913 2.558107 5.235354 36 H 4.789178 3.903485 5.476059 3.132532 5.219646 37 H 3.803765 4.598944 7.096491 3.870048 5.975560 38 H 5.273287 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967589 2.577517 2.617483 5.860178 5.265779 41 H 8.408591 5.207428 2.604721 4.775283 5.487631 42 H 5.952463 3.517588 6.182548 4.903514 2.135597 43 H 2.455797 6.853587 11.165527 6.236824 6.769221 44 H 8.090566 6.456015 7.224202 4.646208 3.142719 45 H 4.452413 8.719229 12.727668 7.088562 7.988446 46 H 4.933947 7.485714 10.223475 4.031325 6.079820 47 H 6.797644 10.879712 14.592216 8.553015 9.660736 48 H 7.142748 9.939916 12.485971 6.273217 8.171877 6 7 8 9 10 6 N 0.000000 7 N 5.100738 0.000000 8 N 6.974085 2.262496 0.000000 9 N 7.636301 10.685996 12.663248 0.000000 10 C 3.249222 3.008420 4.535883 10.421792 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456181 1.555468 13 C 4.698571 3.474780 4.470814 11.874550 1.542528 14 C 3.052686 5.432728 7.085722 10.151840 2.572003 15 C 1.299923 4.923233 6.533581 8.898421 2.578941 16 C 5.544249 4.370299 4.766010 12.971853 2.584807 17 C 5.536294 3.757736 4.790572 12.279840 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475664 19 C 6.879451 5.299891 5.329995 14.275393 3.879333 20 C 6.873841 4.792520 5.348323 13.639320 3.858919 21 C 6.069467 2.209493 1.327974 12.272171 3.632991 22 C 2.321319 6.534527 8.006114 7.792879 4.860307 23 C 7.429573 5.449879 5.578767 14.555132 4.346201 24 C 2.464323 6.719717 8.613205 5.408965 5.582369 25 C 6.410657 1.326997 1.359042 11.707269 4.165105 26 C 3.758513 7.886124 9.663712 4.843253 6.870520 27 C 2.843569 6.531821 8.607765 4.844266 5.647361 28 C 4.896033 8.739099 10.581195 3.518721 7.970974 29 C 4.231806 7.534051 9.622411 3.519153 6.939831 30 C 5.092655 8.587686 10.568534 2.595976 8.008267 31 C 6.490160 9.715082 11.698833 1.164463 9.327033 32 H 3.335573 5.006175 6.148661 10.970301 2.149383 33 H 2.965005 2.748918 4.169774 9.481055 2.167970 34 H 4.083372 3.319408 3.931765 11.148590 2.198906 35 H 2.834525 5.340570 7.231347 9.378437 2.853091 36 H 4.090409 5.569821 7.054584 11.121591 2.787504 37 H 3.281788 6.433098 8.041819 10.193884 3.518955 38 H 3.804380 1.944913 4.082967 9.745362 1.947724 39 H 5.318674 3.594523 5.008614 11.588400 2.725621 40 H 7.606096 6.135689 5.888889 15.109439 4.740221 41 H 7.619145 5.363825 5.929441 14.055771 4.728850 42 H 6.424516 3.239012 2.155101 12.885622 4.038384 43 H 3.364558 7.402759 8.758359 7.761766 5.882628 44 H 7.113406 2.106052 2.154450 11.857315 5.001703 45 H 4.121526 8.291832 9.910313 5.643029 7.160365 46 H 2.464084 5.808181 7.969645 5.660706 4.872686 47 H 5.861476 9.679184 11.441390 3.501893 8.946973 48 H 4.859012 7.675167 9.825682 3.502745 7.265570 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832548 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485670 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855085 5.852709 20 C 4.770580 4.824050 2.447767 4.713361 6.206417 21 C 4.945773 2.546864 3.674810 6.175563 5.474477 22 C 3.934230 4.641681 6.243600 4.770171 2.452354 23 C 5.093749 5.107758 2.803729 5.201744 6.559523 24 C 4.962441 5.599694 7.087586 5.364858 3.598038 25 C 5.687541 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732850 8.383843 6.647956 4.749517 27 C 5.244574 5.856399 7.105590 5.411607 4.137582 28 C 7.391749 7.860471 9.489398 7.727563 5.999295 29 C 6.609786 7.121307 8.376446 6.688790 5.525991 30 C 7.576286 8.037561 9.493584 7.752339 6.331441 31 C 8.953248 9.359538 10.794244 9.062053 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161384 35 H 2.176422 4.217086 3.561774 1.090688 2.764039 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987195 40 H 5.162122 5.107895 3.433492 5.625276 6.487847 41 H 5.655804 5.730591 3.432532 5.423618 7.065986 42 H 5.137284 2.884605 3.974477 6.451446 5.661958 43 H 4.967978 5.527365 7.248202 5.805906 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385409 6.905139 8.650151 6.956096 4.881150 46 H 4.593206 5.267262 6.265602 4.649393 3.730989 47 H 8.330522 8.757518 10.470720 8.703230 6.895211 48 H 7.070364 7.553395 8.624607 7.014687 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870850 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830455 4.349340 6.860102 4.596989 5.043174 22 C 6.703670 7.352271 1.374909 8.055861 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388650 24 C 7.955084 7.851561 1.474298 9.310055 9.222528 25 C 4.976749 4.409013 7.281417 5.661531 5.154204 26 C 9.169068 9.211243 2.517380 10.538171 10.579156 27 C 8.159825 7.637138 2.491304 9.466291 9.011852 28 C 10.366904 10.208136 3.789851 11.729166 11.589724 29 C 9.482291 8.807128 3.773468 10.772330 10.172409 30 C 10.515292 10.034596 4.287128 11.843486 11.412727 31 C 11.862559 11.254008 5.718625 13.176752 12.623053 32 H 2.750758 3.874631 4.322242 3.984229 4.843271 33 H 4.150720 4.513157 3.656888 5.485859 5.770703 34 H 2.899495 4.130250 4.832630 4.175479 5.124230 35 H 4.567132 3.870257 4.130317 5.588403 5.019101 36 H 3.366180 3.038908 5.372523 4.151985 3.878819 37 H 4.546293 4.662789 4.312954 5.511276 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672590 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755550 4.831547 7.137087 4.447801 5.402790 43 H 7.625548 8.393952 2.219555 8.966027 9.645107 44 H 5.867115 4.968685 7.983329 6.452131 5.624481 45 H 9.291060 9.600920 2.749761 10.662115 10.942760 46 H 7.402928 6.683070 2.680868 8.664690 8.045961 47 H 11.295365 11.235690 4.663678 12.666255 12.616040 48 H 9.821129 8.888826 4.640152 11.057278 10.221742 21 22 23 24 25 21 C 0.000000 22 C 6.942744 0.000000 23 C 5.129072 8.899526 0.000000 24 C 7.836342 2.544473 9.852141 0.000000 25 C 2.099059 7.726708 5.713988 7.953090 0.000000 26 C 8.876762 3.034228 11.155537 1.407283 9.064681 27 C 7.995405 3.787374 9.817100 1.406687 7.755921 28 C 9.906487 4.420629 12.263196 2.432124 9.878175 29 C 9.122119 4.971439 11.054091 2.432667 8.687352 30 C 10.024508 5.233592 12.224734 2.812990 9.712222 31 C 11.245438 6.641375 13.497769 4.244502 10.780777 32 H 4.989738 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879907 6.150220 4.676129 3.884315 34 H 2.655161 4.677631 5.114619 6.088783 4.152752 35 H 6.454981 4.890954 5.749530 4.940348 6.582181 36 H 6.207890 5.794535 4.342342 6.430372 6.652624 37 H 7.054445 4.629130 5.957718 5.384053 7.646901 38 H 3.702663 5.725521 5.153198 5.654749 3.170259 39 H 4.720786 7.343841 3.376441 7.484572 4.335142 40 H 5.111220 8.550014 2.165274 10.019547 6.411059 41 H 5.821392 9.491312 2.147063 9.899098 5.616546 42 H 1.080717 7.013849 5.213014 8.229972 3.157914 43 H 7.690373 1.079841 9.872658 2.951941 8.542367 44 H 3.143907 8.542673 6.316281 8.512562 1.081186 45 H 9.032473 2.736097 11.397330 2.167849 9.447579 46 H 7.399399 4.054868 8.917272 2.150396 7.055388 47 H 10.754755 5.078289 13.250955 3.414158 10.786106 48 H 9.443932 5.912723 11.207419 3.414952 8.782258 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753385 4.990222 6.855498 6.226665 7.066720 34 H 7.116437 6.547847 8.334438 7.853145 8.667618 35 H 6.283980 4.732011 7.229162 5.923307 7.081145 36 H 7.729926 6.403672 8.794816 7.649852 8.766825 37 H 6.551914 5.579843 7.655559 6.838437 7.787389 38 H 6.978784 5.308745 7.831916 6.381697 7.578015 39 H 8.873782 7.091014 9.763081 8.168522 9.455582 40 H 11.188652 10.284678 12.428616 11.618253 12.633175 41 H 11.281226 9.558611 12.219710 10.642204 11.935436 42 H 9.202896 8.549790 10.313291 9.733095 10.561909 43 H 2.923612 4.331147 4.262914 5.333383 5.311923 44 H 9.621081 8.165506 10.321216 8.973476 10.029242 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384677 3.255016 0.000000 34 H 10.028533 2.625237 1.778038 0.000000 35 H 8.326188 3.063767 4.291106 4.775166 0.000000 36 H 10.050567 2.500113 4.736715 4.549895 1.775377 37 H 9.101468 2.478064 4.869125 4.902294 1.773658 38 H 8.744310 4.050820 2.621765 3.475569 3.513419 39 H 10.606125 4.336671 4.556301 4.591765 3.576605 40 H 13.993283 4.506788 6.160200 4.655750 6.454450 41 H 13.083410 5.823205 6.625389 6.123270 5.582785 42 H 11.829326 4.954091 3.586336 2.555536 6.887218 43 H 6.649197 5.159902 4.728943 5.468402 5.943130 44 H 10.999189 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864610 5.941699 7.128542 6.751218 46 H 4.603797 5.595698 4.522317 6.053537 3.868559 47 H 2.682014 8.978516 7.733607 9.166630 8.250292 48 H 2.681933 8.070182 6.724275 8.378946 6.134080 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202860 4.741976 2.433511 0.000000 40 H 4.949244 6.150750 6.084405 4.956996 0.000000 41 H 4.552169 6.317716 4.794107 2.499278 4.304588 42 H 6.468354 7.229945 4.531260 5.380497 4.746114 43 H 6.824896 5.582392 6.726439 8.406800 9.392212 44 H 7.343718 8.397074 3.696918 4.730602 7.236889 45 H 8.041530 6.769404 7.498313 9.374968 11.223656 46 H 5.571464 4.960379 4.414091 6.080493 9.535808 47 H 9.781375 8.572665 8.856070 10.817469 13.327515 48 H 7.893330 7.246100 6.471577 8.144141 11.961380 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538095 7.690106 0.000000 44 H 5.901804 4.173888 9.359797 0.000000 45 H 11.716024 9.236521 2.258457 10.086107 0.000000 46 H 8.545632 8.016597 4.805353 7.441591 4.302783 47 H 13.268019 11.114386 4.709243 11.235109 2.453103 48 H 10.587952 10.143622 6.355128 8.950256 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618717667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2431 663. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003200 -0.000002278 2 9 0.000000443 -0.000002778 -0.000000716 3 9 -0.000000056 0.000000779 -0.000000163 4 8 -0.000000281 0.000001482 0.000000613 5 7 -0.000000189 -0.000001164 0.000003039 6 7 0.000000096 -0.000000132 -0.000001402 7 7 -0.000000511 0.000000248 0.000003979 8 7 -0.000000505 -0.000001419 0.000005627 9 7 -0.000000475 0.000003342 0.000000007 10 6 0.000000038 -0.000000062 0.000000108 11 6 0.000000270 -0.000000466 -0.000001726 12 6 0.000000039 -0.000001529 0.000001406 13 6 -0.000000001 0.000000173 -0.000000020 14 6 0.000000214 0.000001063 -0.000003017 15 6 0.000000391 -0.000001054 -0.000001824 16 6 0.000000187 -0.000001201 -0.000000383 17 6 -0.000000307 0.000001741 0.000000335 18 6 0.000000301 -0.000000967 -0.000001643 19 6 0.000000138 -0.000001032 -0.000000494 20 6 -0.000000279 0.000001972 0.000000341 21 6 -0.000000180 -0.000002287 0.000004155 22 6 0.000000575 -0.000002716 -0.000002000 23 6 -0.000000054 0.000000591 -0.000000137 24 6 0.000000147 -0.000000078 -0.000001269 25 6 -0.000000522 -0.000000018 0.000005375 26 6 0.000000290 -0.000000890 -0.000001444 27 6 -0.000000138 0.000001643 -0.000000744 28 6 0.000000136 -0.000000021 -0.000001098 29 6 -0.000000314 0.000002524 -0.000000425 30 6 -0.000000189 0.000001702 -0.000000606 31 6 -0.000000176 0.000002667 -0.000000341 32 1 0.000000452 -0.000001558 -0.000002222 33 1 0.000000018 -0.000001571 0.000001499 34 1 0.000000245 -0.000002770 0.000000965 35 1 0.000000015 0.000002147 -0.000002597 36 1 0.000000162 0.000001457 -0.000003064 37 1 0.000000396 0.000000703 -0.000004311 38 1 -0.000000401 0.000001554 0.000001874 39 1 -0.000000431 0.000002818 0.000000689 40 1 0.000000364 -0.000002116 -0.000000788 41 1 -0.000000475 0.000003215 0.000000583 42 1 0.000000024 -0.000003459 0.000003680 43 1 0.000000736 -0.000003650 -0.000002214 44 1 -0.000000867 0.000001042 0.000006403 45 1 0.000000496 -0.000002203 -0.000001879 46 1 -0.000000217 0.000002264 -0.000000563 47 1 0.000000238 -0.000000640 -0.000001306 48 1 -0.000000489 0.000003857 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006403 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= 5.91D-12 DEPred=-1.71D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00235 0.00307 0.00353 0.00526 Eigenvalues --- 0.00731 0.00964 0.01384 0.01408 0.01472 Eigenvalues --- 0.01741 0.01761 0.01885 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02264 0.02405 Eigenvalues --- 0.02445 0.02618 0.02932 0.03758 0.04655 Eigenvalues --- 0.04801 0.04913 0.05385 0.05508 0.05617 Eigenvalues --- 0.05632 0.05788 0.05850 0.06288 0.07069 Eigenvalues --- 0.07944 0.08340 0.08341 0.09434 0.12694 Eigenvalues --- 0.14280 0.15069 0.15637 0.15976 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16016 Eigenvalues --- 0.16023 0.16059 0.16135 0.16392 0.17132 Eigenvalues --- 0.17991 0.18913 0.19574 0.20298 0.21984 Eigenvalues --- 0.22426 0.22755 0.23047 0.23959 0.23991 Eigenvalues --- 0.24246 0.24470 0.24854 0.24907 0.25004 Eigenvalues --- 0.25095 0.25495 0.25772 0.26061 0.26499 Eigenvalues --- 0.26840 0.27920 0.28567 0.29204 0.30489 Eigenvalues --- 0.31708 0.31870 0.33772 0.34253 0.34429 Eigenvalues --- 0.34540 0.34665 0.34692 0.34828 0.35113 Eigenvalues --- 0.35390 0.35436 0.35465 0.35524 0.35552 Eigenvalues --- 0.35642 0.35666 0.35767 0.35931 0.36126 Eigenvalues --- 0.36396 0.40759 0.41089 0.41407 0.41879 Eigenvalues --- 0.41968 0.42751 0.43862 0.44459 0.45271 Eigenvalues --- 0.45767 0.46151 0.46301 0.46935 0.47131 Eigenvalues --- 0.47237 0.48099 0.48805 0.49485 0.50707 Eigenvalues --- 0.51121 0.53582 0.53721 0.54702 0.59260 Eigenvalues --- 0.63179 0.63554 1.25465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.80015846D-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: 0.66210 0.33790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 -0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 0.00000 0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 -0.00000 0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 0.00000 2.50766 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.281091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780911 2.572261 2 9 0 -3.577340 -1.136272 1.744344 3 9 0 -7.049910 -1.127337 -1.418432 4 8 0 -0.882373 0.272393 -1.281083 5 7 0 -2.120711 2.064547 0.710555 6 7 0 1.551154 -1.021298 0.240930 7 7 0 -1.798161 2.770300 -0.409755 8 7 0 -3.446291 3.818326 0.732259 9 7 0 8.666421 1.000882 -1.655611 10 6 0 -1.573272 -0.218160 -0.146845 11 6 0 -0.893380 -1.576333 0.259447 12 6 0 -1.441643 0.809758 1.013129 13 6 0 -3.058381 -0.467109 -0.481312 14 6 0 -0.817613 -2.547509 -0.933173 15 6 0 0.479493 -1.402483 0.870246 16 6 0 -3.987397 -0.909371 0.465901 17 6 0 -3.547801 -0.261062 -1.777300 18 6 0 2.665540 -0.992954 1.063002 19 6 0 -5.327073 -1.138781 0.185810 20 6 0 -4.884928 -0.477253 -2.110785 21 6 0 -3.103633 2.706006 1.371667 22 6 0 2.425694 -1.374102 2.362069 23 6 0 -5.752341 -0.912705 -1.117645 24 6 0 3.960452 -0.571714 0.497925 25 6 0 -2.624325 3.807027 -0.349978 26 6 0 5.141013 -0.581975 1.263835 27 6 0 4.030822 -0.145510 -0.840794 28 6 0 6.350719 -0.179136 0.716410 29 6 0 5.235830 0.259292 -1.399629 30 6 0 6.407326 0.245884 -0.623351 31 6 0 7.653038 0.662089 -1.192739 32 1 0 -1.533321 -2.017701 1.027847 33 1 0 -0.382968 1.023827 1.172526 34 1 0 -1.872120 0.422267 1.935397 35 1 0 -0.168154 -2.145900 -1.711962 36 1 0 -1.810501 -2.718546 -1.355964 37 1 0 -0.414832 -3.509284 -0.604625 38 1 0 -1.071418 1.229949 -1.348824 39 1 0 -2.850925 0.070874 -2.537049 40 1 0 -6.007321 -1.479776 0.956439 41 1 0 -5.251097 -0.314259 -3.117769 42 1 0 -3.525298 2.337410 2.295943 43 1 0 3.115135 -1.436375 3.190833 44 1 0 -2.626049 4.575614 -1.110394 45 1 0 5.121406 -0.910263 2.297131 46 1 0 3.125323 -0.135426 -1.435057 47 1 0 7.252969 -0.192649 1.317753 48 1 0 5.276214 0.586521 -2.432803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465980 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666221 4.289568 6.325869 0.000000 5 N 5.154890 3.665479 6.246416 2.951596 0.000000 6 N 2.575329 5.345552 8.760310 3.148367 4.819293 7 N 6.014041 4.802804 6.617391 2.799539 1.362798 8 N 7.242959 5.058610 6.486226 4.816727 2.198494 9 N 9.384426 12.885527 15.861545 9.583863 11.094698 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742414 2.980421 6.412292 2.421766 1.458486 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095947 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281586 10.028237 4.436611 5.690406 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364129 4.155818 4.696979 21 C 6.043966 3.889265 6.168652 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189104 5.934779 23 C 7.538368 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660979 11.189693 5.227843 6.631412 25 C 7.158402 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749161 12.494421 6.594522 7.748730 27 C 4.999806 8.096214 11.139133 4.950554 6.718065 28 C 6.101270 10.026920 13.602702 7.517412 8.763520 29 C 6.319728 9.460662 12.363757 6.119365 7.863238 30 C 6.794939 10.354221 13.550465 7.319360 8.821239 31 C 8.222377 11.746572 14.813159 8.544759 10.055625 32 H 2.777992 2.338440 6.099982 3.316537 4.136478 33 H 3.337736 3.898335 7.469182 2.614240 2.077562 34 H 3.493814 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958624 6.962916 2.558106 5.235354 36 H 4.789179 3.903488 5.476062 3.132530 5.219647 37 H 3.803766 4.598945 7.096493 3.870048 5.975560 38 H 5.273287 4.631018 6.426819 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967586 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952459 3.517590 6.182552 4.903515 2.135597 43 H 2.455797 6.853584 11.165526 6.236825 6.769218 44 H 8.090565 6.456015 7.224201 4.646209 3.142719 45 H 4.452413 8.719222 12.727665 7.088557 7.988427 46 H 4.933947 7.485718 10.223480 4.031334 6.079836 47 H 6.797644 10.879706 14.592214 8.553012 9.660720 48 H 7.142749 9.939919 12.485976 6.273223 8.171888 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685994 12.663242 0.000000 10 C 3.249222 3.008420 4.535884 10.421792 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592478 2.448557 3.626153 10.456178 1.555469 13 C 4.698571 3.474780 4.470815 11.874550 1.542528 14 C 3.052687 5.432728 7.085723 10.151842 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766011 12.971853 2.584807 17 C 5.536295 3.757736 4.790574 12.279843 2.561053 18 C 1.385085 6.021272 7.785389 6.883081 4.475663 19 C 6.879451 5.299889 5.329996 14.275393 3.879333 20 C 6.873842 4.792519 5.348325 13.639323 3.858919 21 C 6.069465 2.209493 1.327974 12.272165 3.632992 22 C 2.321319 6.534526 8.006110 7.792879 4.860307 23 C 7.429573 5.449878 5.578769 14.555133 4.346201 24 C 2.464323 6.719715 8.613200 5.408966 5.582368 25 C 6.410657 1.326997 1.359042 11.707265 4.165105 26 C 3.758513 7.886113 9.663696 4.843253 6.870517 27 C 2.843569 6.531829 8.607771 4.844266 5.647364 28 C 4.896034 8.739089 10.581180 3.518721 7.970971 29 C 4.231806 7.534058 9.622416 3.519153 6.939834 30 C 5.092655 8.587684 10.568529 2.595976 8.008267 31 C 6.490161 9.715080 11.698828 1.164463 9.327033 32 H 3.335573 5.006176 6.148662 10.970302 2.149383 33 H 2.965002 2.748919 4.169773 9.481051 2.167970 34 H 4.083369 3.319408 3.931765 11.148586 2.198906 35 H 2.834526 5.340569 7.231348 9.378439 2.853091 36 H 4.090409 5.569820 7.054586 11.121593 2.787504 37 H 3.281789 6.433098 8.041820 10.193886 3.518955 38 H 3.804381 1.944913 4.082968 9.745363 1.947724 39 H 5.318675 3.594522 5.008616 11.588403 2.725621 40 H 7.606096 6.135687 5.888889 15.109439 4.740221 41 H 7.619146 5.363824 5.929443 14.055775 4.728850 42 H 6.424513 3.239012 2.155101 12.885615 4.038385 43 H 3.364558 7.402758 8.758355 7.761766 5.882627 44 H 7.113405 2.106052 2.154450 11.857312 5.001703 45 H 4.121527 8.291814 9.910288 5.643029 7.160359 46 H 2.464084 5.808200 7.969663 5.660707 4.872693 47 H 5.861476 9.679169 11.441368 3.501893 8.946968 48 H 4.859012 7.675180 9.825695 3.502745 7.265574 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485667 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474476 22 C 3.934230 4.641678 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599691 7.087585 5.364860 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732840 8.383841 6.647961 4.749517 27 C 5.244574 5.856402 7.105593 5.411604 4.137582 28 C 7.391749 7.860462 9.489396 7.727568 5.999295 29 C 6.609786 7.121310 8.376449 6.688788 5.525991 30 C 7.576287 8.037558 9.493584 7.752340 6.331442 31 C 8.953248 9.359535 10.794245 9.062055 7.744554 32 H 1.093054 2.828984 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808722 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625278 6.487846 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661957 43 H 4.967978 5.527362 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385410 6.905124 8.650147 6.956104 4.881151 46 H 4.593206 5.267273 6.265608 4.649385 3.730988 47 H 8.330523 8.757505 10.470717 8.703237 6.895212 48 H 7.070364 7.553402 8.624611 7.014682 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349342 6.860097 4.596991 5.043176 22 C 6.703668 7.352270 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955083 7.851562 1.474298 9.310054 9.222529 25 C 4.976749 4.409014 7.281414 5.661530 5.154204 26 C 9.169065 9.211242 2.517380 10.538168 10.579155 27 C 8.159827 7.637142 2.491304 9.466293 9.011856 28 C 10.366902 10.208135 3.789852 11.729164 11.589723 29 C 9.482293 8.807132 3.773468 10.772332 10.172413 30 C 10.515291 10.034598 4.287128 11.843486 11.412729 31 C 11.862559 11.254010 5.718625 13.176753 12.623055 32 H 2.750758 3.874631 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656884 5.485859 5.770703 34 H 2.899495 4.130250 4.832626 4.175479 5.124231 35 H 4.567133 3.870258 4.130318 5.588405 5.019104 36 H 3.366182 3.038908 5.372524 4.151987 3.878820 37 H 4.546295 4.662790 4.312956 5.511278 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831550 7.137082 4.447804 5.402794 43 H 7.625546 8.393952 2.219555 8.966024 9.645107 44 H 5.867115 4.968685 7.983327 6.452130 5.624481 45 H 9.291054 9.600917 2.749762 10.662110 10.942757 46 H 7.402933 6.683076 2.680868 8.664695 8.045967 47 H 11.295361 11.235688 4.663678 12.666251 12.616039 48 H 9.821133 8.888832 4.640152 11.057282 10.221747 21 22 23 24 25 21 C 0.000000 22 C 6.942740 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836337 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713988 7.953087 0.000000 26 C 8.876747 3.034228 11.155536 1.407283 9.064667 27 C 7.995411 3.787375 9.817103 1.406687 7.755929 28 C 9.906472 4.420629 12.263195 2.432125 9.878163 29 C 9.122123 4.971440 11.054094 2.432667 8.687360 30 C 10.024502 5.233592 12.224735 2.812990 9.712219 31 C 11.245433 6.641375 13.497771 4.244503 10.780773 32 H 4.989739 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879904 6.150220 4.676124 3.884315 34 H 2.655161 4.677627 5.114619 6.088778 4.152752 35 H 6.454982 4.890955 5.749533 4.940349 6.582181 36 H 6.207892 5.794536 4.342345 6.430373 6.652624 37 H 7.054446 4.629132 5.957719 5.384055 7.646901 38 H 3.702663 5.725521 5.153198 5.654749 3.170259 39 H 4.720789 7.343842 3.376441 7.484573 4.335143 40 H 5.111222 8.550011 2.165273 10.019547 6.411058 41 H 5.821395 9.491312 2.147063 9.899099 5.616546 42 H 1.080717 7.013843 5.213018 8.229965 3.157914 43 H 7.690368 1.079841 9.872656 2.951941 8.542365 44 H 3.143907 8.542671 6.316280 8.512560 1.081186 45 H 9.032450 2.736097 11.397327 2.167849 9.447558 46 H 7.399415 4.054869 8.917278 2.150396 7.055408 47 H 10.754735 5.078288 13.250953 3.414158 10.786087 48 H 9.443943 5.912724 11.207423 3.414952 8.782274 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543125 8.420460 33 H 5.753373 4.990226 6.855488 6.226667 7.066716 34 H 7.116426 6.547850 8.334429 7.853146 8.667614 35 H 6.283986 4.732007 7.229167 5.923305 7.081146 36 H 7.729931 6.403669 8.794820 7.649850 8.766827 37 H 6.551922 5.579838 7.655567 6.838434 7.787392 38 H 6.978778 5.308751 7.831911 6.381702 7.578014 39 H 8.873781 7.091019 9.763081 8.168526 9.455584 40 H 11.188649 10.284679 12.428614 11.618255 12.633174 41 H 11.281226 9.558615 12.219711 10.642208 11.935439 42 H 9.202879 8.549793 10.313275 9.733097 10.561902 43 H 2.923611 4.331147 4.262913 5.333384 5.311923 44 H 9.621068 8.165516 10.321203 8.973485 10.029240 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384673 3.255017 0.000000 34 H 10.028529 2.625238 1.778038 0.000000 35 H 8.326190 3.063767 4.291105 4.775165 0.000000 36 H 10.050568 2.500113 4.736715 4.549896 1.775377 37 H 9.101470 2.478064 4.869124 4.902294 1.773658 38 H 8.744310 4.050820 2.621765 3.475569 3.513418 39 H 10.606128 4.336670 4.556300 4.591765 3.576606 40 H 13.993283 4.506788 6.160200 4.655750 6.454452 41 H 13.083413 5.823204 6.625389 6.123271 5.582787 42 H 11.829319 4.954093 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468398 5.943131 44 H 10.999187 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864611 5.941681 7.128526 6.751227 46 H 4.603797 5.595697 4.522330 6.053546 3.868549 47 H 2.682015 8.978516 7.733592 9.166616 8.250299 48 H 2.681933 8.070182 6.724283 8.378951 6.134075 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842030 0.000000 39 H 3.202859 4.741976 2.433511 0.000000 40 H 4.949247 6.150752 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380500 4.746117 43 H 6.824897 5.582394 6.726440 8.406801 9.392209 44 H 7.343718 8.397075 3.696919 4.730602 7.236888 45 H 8.041537 6.769418 7.498303 9.374965 11.223651 46 H 5.571457 4.960366 4.414105 6.080501 9.535812 47 H 9.781381 8.572676 8.856062 10.817468 13.327510 48 H 7.893325 7.246092 6.471587 8.144148 11.961384 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690099 0.000000 44 H 5.901804 4.173888 9.359795 0.000000 45 H 11.716022 9.236496 2.258455 10.086086 0.000000 46 H 8.545638 8.016610 4.805354 7.441612 4.302783 47 H 13.268019 11.114364 4.709242 11.235090 2.453103 48 H 10.587958 10.143631 6.355128 8.950273 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619051944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003209 -0.000002282 2 9 0.000000433 -0.000002765 -0.000000779 3 9 -0.000000110 0.000000775 -0.000000183 4 8 -0.000000247 0.000001504 0.000000608 5 7 -0.000000234 -0.000001270 0.000003154 6 7 0.000000190 -0.000000089 -0.000001455 7 7 -0.000000457 0.000000230 0.000003977 8 7 -0.000000427 -0.000001468 0.000005555 9 7 -0.000000396 0.000003372 -0.000000029 10 6 -0.000000031 -0.000000048 0.000000105 11 6 0.000000257 -0.000000497 -0.000001756 12 6 0.000000038 -0.000001511 0.000001373 13 6 -0.000000059 0.000000131 0.000000052 14 6 0.000000201 0.000001057 -0.000003012 15 6 0.000000300 -0.000001044 -0.000001749 16 6 0.000000217 -0.000001180 -0.000000421 17 6 -0.000000222 0.000001750 0.000000405 18 6 0.000000323 -0.000001012 -0.000001554 19 6 0.000000218 -0.000001023 -0.000000453 20 6 -0.000000291 0.000001984 0.000000273 21 6 -0.000000138 -0.000002220 0.000004054 22 6 0.000000563 -0.000002676 -0.000002044 23 6 -0.000000056 0.000000563 -0.000000066 24 6 0.000000159 -0.000000081 -0.000001264 25 6 -0.000000674 0.000000097 0.000005438 26 6 0.000000295 -0.000000881 -0.000001483 27 6 -0.000000120 0.000001642 -0.000000714 28 6 0.000000128 -0.000000003 -0.000001189 29 6 -0.000000237 0.000002542 -0.000000383 30 6 -0.000000123 0.000001714 -0.000000615 31 6 -0.000000407 0.000002586 -0.000000238 32 1 0.000000458 -0.000001560 -0.000002212 33 1 0.000000035 -0.000001581 0.000001496 34 1 0.000000246 -0.000002767 0.000000961 35 1 0.000000020 0.000002151 -0.000002603 36 1 0.000000165 0.000001458 -0.000003067 37 1 0.000000400 0.000000693 -0.000004307 38 1 -0.000000412 0.000001557 0.000001865 39 1 -0.000000439 0.000002822 0.000000672 40 1 0.000000358 -0.000002114 -0.000000799 41 1 -0.000000481 0.000003214 0.000000568 42 1 0.000000022 -0.000003473 0.000003692 43 1 0.000000714 -0.000003654 -0.000002243 44 1 -0.000000852 0.000001020 0.000006411 45 1 0.000000494 -0.000002221 -0.000001885 46 1 -0.000000232 0.000002275 -0.000000570 47 1 0.000000224 -0.000000655 -0.000001320 48 1 -0.000000496 0.000003862 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000012 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -1.50D-11 DEPred=-3.28D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00234 0.00286 0.00335 0.00529 Eigenvalues --- 0.00734 0.00965 0.01390 0.01419 0.01473 Eigenvalues --- 0.01741 0.01774 0.01894 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02130 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02265 0.02404 Eigenvalues --- 0.02445 0.02608 0.02930 0.03764 0.04612 Eigenvalues --- 0.04790 0.04902 0.05393 0.05507 0.05600 Eigenvalues --- 0.05622 0.05780 0.05853 0.06302 0.07081 Eigenvalues --- 0.07981 0.08336 0.08339 0.09430 0.12677 Eigenvalues --- 0.14182 0.15026 0.15609 0.15981 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16015 Eigenvalues --- 0.16023 0.16061 0.16133 0.16374 0.17139 Eigenvalues --- 0.17996 0.18928 0.19483 0.20064 0.21979 Eigenvalues --- 0.22429 0.22736 0.23005 0.23945 0.23971 Eigenvalues --- 0.24265 0.24488 0.24855 0.24908 0.25003 Eigenvalues --- 0.25094 0.25493 0.25770 0.26067 0.26475 Eigenvalues --- 0.26893 0.27956 0.28569 0.29134 0.30397 Eigenvalues --- 0.31638 0.31895 0.34078 0.34272 0.34431 Eigenvalues --- 0.34541 0.34685 0.34722 0.34832 0.35106 Eigenvalues --- 0.35394 0.35437 0.35461 0.35533 0.35567 Eigenvalues --- 0.35646 0.35667 0.35769 0.35929 0.36111 Eigenvalues --- 0.36696 0.40717 0.41080 0.41414 0.41923 Eigenvalues --- 0.41961 0.42728 0.43921 0.44388 0.45293 Eigenvalues --- 0.45727 0.46144 0.46294 0.46872 0.47125 Eigenvalues --- 0.47223 0.48095 0.48846 0.49429 0.50593 Eigenvalues --- 0.51086 0.53485 0.53685 0.54754 0.59436 Eigenvalues --- 0.63136 0.63865 1.25445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.15620010D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.84940298D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 0.00000 0.00000 0.00000 0.00000 1.55784 A2 1.87579 0.00000 0.00000 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0.00000 0.00654 D103 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D104 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D105 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D106 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D108 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D109 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D112 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D113 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 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=-4.016046D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780906 2.572264 2 9 0 -3.577340 -1.136269 1.744345 3 9 0 -7.049909 -1.127341 -1.418431 4 8 0 -0.882373 0.272392 -1.281083 5 7 0 -2.120712 2.064549 0.710551 6 7 0 1.551155 -1.021296 0.240932 7 7 0 -1.798162 2.770300 -0.409759 8 7 0 -3.446294 3.818327 0.732252 9 7 0 8.666421 1.000881 -1.655611 10 6 0 -1.573272 -0.218159 -0.146845 11 6 0 -0.893380 -1.576332 0.259449 12 6 0 -1.441644 0.809761 1.013128 13 6 0 -3.058381 -0.467110 -0.481312 14 6 0 -0.817612 -2.547509 -0.933169 15 6 0 0.479493 -1.402480 0.870249 16 6 0 -3.987397 -0.909370 0.465902 17 6 0 -3.547801 -0.261065 -1.777300 18 6 0 2.665540 -0.992952 1.063003 19 6 0 -5.327072 -1.138782 0.185811 20 6 0 -4.884928 -0.477258 -2.110785 21 6 0 -3.103636 2.706007 1.371662 22 6 0 2.425694 -1.374099 2.362071 23 6 0 -5.752340 -0.912708 -1.117645 24 6 0 3.960453 -0.571713 0.497925 25 6 0 -2.624327 3.807026 -0.349984 26 6 0 5.141017 -0.581994 1.263830 27 6 0 4.030819 -0.145492 -0.840788 28 6 0 6.350724 -0.179155 0.716405 29 6 0 5.235826 0.259311 -1.399623 30 6 0 6.407326 0.245883 -0.623351 31 6 0 7.653039 0.662088 -1.192738 32 1 0 -1.533320 -2.017699 1.027850 33 1 0 -0.382969 1.023830 1.172525 34 1 0 -1.872121 0.422270 1.935396 35 1 0 -0.168153 -2.145901 -1.711958 36 1 0 -1.810500 -2.718547 -1.355960 37 1 0 -0.414831 -3.509283 -0.604620 38 1 0 -1.071418 1.229947 -1.348826 39 1 0 -2.850924 0.070870 -2.537049 40 1 0 -6.007320 -1.479776 0.956440 41 1 0 -5.251097 -0.314265 -3.117769 42 1 0 -3.525301 2.337413 2.295938 43 1 0 3.115135 -1.436370 3.190835 44 1 0 -2.626051 4.575613 -1.110402 45 1 0 5.121413 -0.910299 2.297120 46 1 0 3.125317 -0.135393 -1.435046 47 1 0 7.252977 -0.192683 1.317743 48 1 0 5.276208 0.586553 -2.432792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666221 4.289567 6.325870 0.000000 5 N 5.154891 3.665478 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760310 3.148367 4.819293 7 N 6.014041 4.802804 6.617392 2.799539 1.362798 8 N 7.242960 5.058609 6.486225 4.816727 2.198494 9 N 9.384426 12.885527 15.861546 9.583863 11.094699 10 C 3.911115 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742415 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095947 6.410451 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628889 3.625463 2.763208 3.692488 18 C 2.552650 6.281586 10.028237 4.436612 5.690408 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043967 3.889264 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189105 5.934781 23 C 7.538368 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660980 11.189693 5.227844 6.631414 25 C 7.158403 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749164 12.494423 6.594527 7.748743 27 C 4.999806 8.096211 11.139131 4.950550 6.718056 28 C 6.101270 10.026923 13.602704 7.517416 8.763530 29 C 6.319727 9.460660 12.363756 6.119362 7.863230 30 C 6.794939 10.354221 13.550465 7.319360 8.821240 31 C 8.222377 11.746572 14.813159 8.544760 10.055626 32 H 2.777992 2.338440 6.099982 3.316538 4.136478 33 H 3.337737 3.898334 7.469182 2.614240 2.077562 34 H 3.493815 2.318042 6.360735 3.368650 2.063764 35 H 4.399544 4.958624 6.962916 2.558106 5.235354 36 H 4.789179 3.903488 5.476061 3.132530 5.219646 37 H 3.803765 4.598945 7.096493 3.870048 5.975560 38 H 5.273288 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967586 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952461 3.517588 6.182550 4.903514 2.135597 43 H 2.455797 6.853585 11.165526 6.236825 6.769220 44 H 8.090566 6.456015 7.224202 4.646208 3.142719 45 H 4.452413 8.719228 12.727667 7.088564 7.988447 46 H 4.933947 7.485713 10.223477 4.031324 6.079816 47 H 6.797644 10.879711 14.592216 8.553017 9.660736 48 H 7.142748 9.939915 12.485973 6.273217 8.171873 6 7 8 9 10 6 N 0.000000 7 N 5.100738 0.000000 8 N 6.974084 2.262496 0.000000 9 N 7.636301 10.685995 12.663244 0.000000 10 C 3.249222 3.008420 4.535884 10.421792 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592478 2.448557 3.626153 10.456178 1.555468 13 C 4.698571 3.474780 4.470815 11.874550 1.542528 14 C 3.052686 5.432728 7.085723 10.151841 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578942 16 C 5.544248 4.370298 4.766010 12.971853 2.584807 17 C 5.536295 3.757736 4.790574 12.279843 2.561053 18 C 1.385085 6.021274 7.785392 6.883081 4.475664 19 C 6.879451 5.299890 5.329995 14.275393 3.879333 20 C 6.873842 4.792520 5.348324 13.639323 3.858919 21 C 6.069466 2.209493 1.327974 12.272167 3.632991 22 C 2.321319 6.534527 8.006113 7.792879 4.860307 23 C 7.429573 5.449879 5.578768 14.555134 4.346201 24 C 2.464323 6.719717 8.613203 5.408965 5.582369 25 C 6.410657 1.326997 1.359042 11.707267 4.165105 26 C 3.758513 7.886126 9.663711 4.843253 6.870521 27 C 2.843570 6.531819 8.607761 4.844266 5.647360 28 C 4.896033 8.739100 10.581194 3.518721 7.970974 29 C 4.231806 7.534049 9.622406 3.519153 6.939831 30 C 5.092655 8.587686 10.568531 2.595976 8.008267 31 C 6.490161 9.715081 11.698830 1.164463 9.327033 32 H 3.335573 5.006176 6.148662 10.970301 2.149383 33 H 2.965003 2.748918 4.169774 9.481052 2.167970 34 H 4.083370 3.319408 3.931765 11.148586 2.198906 35 H 2.834525 5.340570 7.231348 9.378438 2.853091 36 H 4.090409 5.569820 7.054585 11.121592 2.787504 37 H 3.281788 6.433098 8.041820 10.193885 3.518955 38 H 3.804381 1.944913 4.082968 9.745363 1.947724 39 H 5.318675 3.594523 5.008615 11.588404 2.725621 40 H 7.606096 6.135688 5.888889 15.109439 4.740221 41 H 7.619146 5.363825 5.929443 14.055775 4.728850 42 H 6.424514 3.239012 2.155101 12.885617 4.038385 43 H 3.364558 7.402759 8.758357 7.761766 5.882628 44 H 7.113406 2.106052 2.154450 11.857314 5.001703 45 H 4.121526 8.291835 9.910314 5.643029 7.160365 46 H 2.464085 5.808177 7.969640 5.660706 4.872685 47 H 5.861476 9.679186 11.441390 3.501893 8.946973 48 H 4.859013 7.675163 9.825676 3.502745 7.265569 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485669 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641680 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599692 7.087586 5.364859 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732849 8.383844 6.647956 4.749517 27 C 5.244575 5.856395 7.105590 5.411609 4.137582 28 C 7.391749 7.860470 9.489399 7.727563 5.999295 29 C 6.609786 7.121304 8.376446 6.688792 5.525991 30 C 7.576287 8.037559 9.493584 7.752339 6.331441 31 C 8.953248 9.359535 10.794245 9.062054 7.744554 32 H 1.093054 2.828984 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625277 6.487846 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974478 6.451447 5.661957 43 H 4.967978 5.527363 7.248202 5.805906 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385408 6.905140 8.650152 6.956094 4.881150 46 H 4.593207 5.267258 6.265602 4.649395 3.730989 47 H 8.330522 8.757517 10.470721 8.703230 6.895211 48 H 7.070364 7.553391 8.624607 7.014689 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830456 4.349341 6.860100 4.596990 5.043175 22 C 6.703668 7.352271 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955083 7.851563 1.474298 9.310054 9.222530 25 C 4.976748 4.409014 7.281416 5.661530 5.154204 26 C 9.169067 9.211244 2.517380 10.538170 10.579157 27 C 8.159824 7.637139 2.491304 9.466291 9.011854 28 C 10.366904 10.208137 3.789851 11.729166 11.589725 29 C 9.482291 8.807130 3.773468 10.772330 10.172411 30 C 10.515291 10.034598 4.287128 11.843486 11.412730 31 C 11.862559 11.254010 5.718625 13.176753 12.623055 32 H 2.750758 3.874630 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656886 5.485859 5.770704 34 H 2.899495 4.130250 4.832628 4.175479 5.124231 35 H 4.567133 3.870258 4.130317 5.588405 5.019104 36 H 3.366182 3.038908 5.372523 4.151987 3.878820 37 H 4.546294 4.662789 4.312954 5.511277 5.607449 38 H 4.046337 2.922188 4.972229 5.106523 4.247115 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755551 4.831549 7.137084 4.447802 5.402792 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867115 4.968685 7.983329 6.452130 5.624481 45 H 9.291059 9.600921 2.749761 10.662114 10.942761 46 H 7.402928 6.683071 2.680868 8.664690 8.045963 47 H 11.295365 11.235692 4.663678 12.666255 12.616042 48 H 9.821129 8.888828 4.640152 11.057279 10.221745 21 22 23 24 25 21 C 0.000000 22 C 6.942742 0.000000 23 C 5.129073 8.899526 0.000000 24 C 7.836340 2.544473 9.852142 0.000000 25 C 2.099059 7.726708 5.713988 7.953090 0.000000 26 C 8.876761 3.034228 11.155538 1.407283 9.064682 27 C 7.995401 3.787374 9.817102 1.406687 7.755918 28 C 9.906485 4.420629 12.263197 2.432124 9.878176 29 C 9.122115 4.971439 11.054092 2.432667 8.687349 30 C 10.024505 5.233591 12.224736 2.812990 9.712221 31 C 11.245435 6.641374 13.497771 4.244502 10.780775 32 H 4.989739 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879906 6.150220 4.676126 3.884315 34 H 2.655161 4.677628 5.114619 6.088780 4.152752 35 H 6.454982 4.890954 5.749533 4.940348 6.582181 36 H 6.207891 5.794535 4.342344 6.430372 6.652624 37 H 7.054446 4.629130 5.957718 5.384053 7.646901 38 H 3.702663 5.725522 5.153198 5.654750 3.170259 39 H 4.720788 7.343842 3.376441 7.484574 4.335143 40 H 5.111221 8.550012 2.165273 10.019547 6.411058 41 H 5.821394 9.491313 2.147063 9.899100 5.616546 42 H 1.080717 7.013846 5.213016 8.229968 3.157914 43 H 7.690370 1.079841 9.872657 2.951941 8.542367 44 H 3.143907 8.542673 6.316281 8.512563 1.081186 45 H 9.032473 2.736097 11.397330 2.167849 9.447582 46 H 7.399394 4.054868 8.917274 2.150396 7.055384 47 H 10.754754 5.078289 13.250955 3.414158 10.786108 48 H 9.443926 5.912723 11.207421 3.414952 8.782254 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831084 6.160894 8.101567 7.543126 8.420460 33 H 5.753384 4.990217 6.855497 6.226660 7.066717 34 H 7.116435 6.547843 8.334436 7.853141 8.667615 35 H 6.283980 4.732012 7.229162 5.923309 7.081146 36 H 7.729925 6.403673 8.794816 7.649854 8.766826 37 H 6.551913 5.579845 7.655559 6.838440 7.787391 38 H 6.978786 5.308744 7.831918 6.381697 7.578015 39 H 8.873784 7.091016 9.763084 8.168524 9.455585 40 H 11.188651 10.284677 12.428615 11.618253 12.633174 41 H 11.281228 9.558613 12.219713 10.642207 11.935439 42 H 9.202893 8.549784 10.313287 9.733089 10.561904 43 H 2.923612 4.331146 4.262913 5.333383 5.311922 44 H 9.621083 8.165504 10.321217 8.973474 10.029242 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384673 3.255017 0.000000 34 H 10.028529 2.625238 1.778038 0.000000 35 H 8.326189 3.063767 4.291105 4.775165 0.000000 36 H 10.050568 2.500113 4.736715 4.549896 1.775377 37 H 9.101469 2.478064 4.869124 4.902294 1.773658 38 H 8.744311 4.050820 2.621765 3.475569 3.513418 39 H 10.606128 4.336670 4.556301 4.591765 3.576606 40 H 13.993283 4.506787 6.160200 4.655750 6.454452 41 H 13.083414 5.823204 6.625389 6.123271 5.582787 42 H 11.829321 4.954092 3.586336 2.555536 6.887218 43 H 6.649196 5.159902 4.728942 5.468399 5.943131 44 H 10.999188 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864609 5.941699 7.128541 6.751217 46 H 4.603797 5.595698 4.522311 6.053532 3.868561 47 H 2.682014 8.978515 7.733606 9.166628 8.250291 48 H 2.681933 8.070183 6.724270 8.378941 6.134083 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842031 0.000000 39 H 3.202859 4.741976 2.433512 0.000000 40 H 4.949247 6.150752 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468356 7.229946 4.531260 5.380498 4.746115 43 H 6.824896 5.582393 6.726440 8.406801 9.392209 44 H 7.343718 8.397075 3.696919 4.730602 7.236888 45 H 8.041528 6.769403 7.498315 9.374969 11.223655 46 H 5.571466 4.960382 4.414089 6.080495 9.535808 47 H 9.781375 8.572665 8.856072 10.817472 13.327514 48 H 7.893332 7.246104 6.471576 8.144144 11.961380 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690102 0.000000 44 H 5.901804 4.173888 9.359797 0.000000 45 H 11.716025 9.236519 2.258457 10.086111 0.000000 46 H 8.545634 8.016591 4.805353 7.441587 4.302783 47 H 13.268022 11.114383 4.709242 11.235111 2.453103 48 H 10.587956 10.143616 6.355127 8.950252 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618999866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3251 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 1637 723. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003182 -0.000002248 2 9 0.000000415 -0.000002764 -0.000000817 3 9 -0.000000140 0.000000769 -0.000000198 4 8 -0.000000243 0.000001488 0.000000600 5 7 -0.000000248 -0.000001304 0.000003265 6 7 0.000000313 -0.000000056 -0.000001511 7 7 -0.000000424 0.000000164 0.000003928 8 7 -0.000000355 -0.000001524 0.000005523 9 7 -0.000000440 0.000003356 -0.000000009 10 6 -0.000000091 -0.000000065 0.000000102 11 6 0.000000193 -0.000000463 -0.000001795 12 6 0.000000023 -0.000001491 0.000001377 13 6 -0.000000108 0.000000117 0.000000085 14 6 0.000000200 0.000001052 -0.000003011 15 6 0.000000255 -0.000001129 -0.000001708 16 6 0.000000237 -0.000001172 -0.000000450 17 6 -0.000000157 0.000001741 0.000000465 18 6 0.000000348 -0.000001000 -0.000001448 19 6 0.000000275 -0.000001022 -0.000000427 20 6 -0.000000293 0.000001998 0.000000226 21 6 -0.000000137 -0.000002193 0.000004003 22 6 0.000000555 -0.000002693 -0.000002135 23 6 -0.000000065 0.000000559 -0.000000005 24 6 0.000000147 -0.000000085 -0.000001240 25 6 -0.000000783 0.000000226 0.000005502 26 6 0.000000215 -0.000000888 -0.000001493 27 6 -0.000000157 0.000001615 -0.000000667 28 6 0.000000097 -0.000000048 -0.000001027 29 6 -0.000000374 0.000002527 -0.000000480 30 6 -0.000000168 0.000001697 -0.000000578 31 6 -0.000000146 0.000002677 -0.000000360 32 1 0.000000463 -0.000001554 -0.000002211 33 1 0.000000050 -0.000001573 0.000001496 34 1 0.000000255 -0.000002764 0.000000957 35 1 0.000000028 0.000002155 -0.000002608 36 1 0.000000166 0.000001461 -0.000003062 37 1 0.000000404 0.000000692 -0.000004305 38 1 -0.000000411 0.000001565 0.000001865 39 1 -0.000000440 0.000002825 0.000000651 40 1 0.000000354 -0.000002113 -0.000000807 41 1 -0.000000488 0.000003219 0.000000551 42 1 0.000000038 -0.000003471 0.000003672 43 1 0.000000676 -0.000003654 -0.000002267 44 1 -0.000000841 0.000001004 0.000006408 45 1 0.000000511 -0.000002187 -0.000001899 46 1 -0.000000214 0.000002262 -0.000000579 47 1 0.000000248 -0.000000630 -0.000001311 48 1 -0.000000478 0.000003858 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006408 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000036 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 Trust test= 0.00D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00236 0.00295 0.00337 0.00534 Eigenvalues --- 0.00730 0.00965 0.01385 0.01418 0.01472 Eigenvalues --- 0.01741 0.01768 0.01885 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02130 Eigenvalues --- 0.02131 0.02147 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02266 0.02405 Eigenvalues --- 0.02445 0.02629 0.02934 0.03762 0.04687 Eigenvalues --- 0.04793 0.04937 0.05396 0.05508 0.05618 Eigenvalues --- 0.05634 0.05802 0.05846 0.06324 0.07098 Eigenvalues --- 0.07924 0.08337 0.08348 0.09432 0.12687 Eigenvalues --- 0.14277 0.15041 0.15651 0.15981 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16025 0.16061 0.16136 0.16392 0.17124 Eigenvalues --- 0.17998 0.18953 0.19520 0.20204 0.21984 Eigenvalues --- 0.22433 0.22750 0.23039 0.23957 0.23998 Eigenvalues --- 0.24289 0.24552 0.24862 0.24914 0.25006 Eigenvalues --- 0.25098 0.25504 0.25770 0.26080 0.26463 Eigenvalues --- 0.26981 0.27948 0.28577 0.29187 0.30411 Eigenvalues --- 0.31677 0.32036 0.33873 0.34330 0.34434 Eigenvalues --- 0.34541 0.34674 0.34712 0.34826 0.35106 Eigenvalues --- 0.35375 0.35437 0.35470 0.35533 0.35565 Eigenvalues --- 0.35647 0.35671 0.35800 0.35929 0.36092 Eigenvalues --- 0.36637 0.40769 0.41145 0.41368 0.41849 Eigenvalues --- 0.41972 0.42671 0.43970 0.44367 0.45306 Eigenvalues --- 0.45797 0.46157 0.46296 0.46822 0.47118 Eigenvalues --- 0.47216 0.48121 0.48815 0.49467 0.51026 Eigenvalues --- 0.51084 0.53527 0.53814 0.54833 0.59291 Eigenvalues --- 0.63177 0.63326 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.83700900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.07749 0.92251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 -0.00000 2.67547 R6 1.84888 0.00000 -0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 -0.00000 0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 -0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 -0.00000 0.00000 0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 -0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 0.00000 -0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 0.00000 -0.00000 0.00000 0.00000 2.63606 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 0.00000 2.78602 R34 2.62594 -0.00000 -0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 -0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 0.00000 -0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 -0.00000 0.00000 2.70517 A1 1.55784 0.00000 -0.00000 0.00000 -0.00000 1.55784 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.10121 0.00000 0.00000 -0.00000 0.00000 2.10121 A4 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 -0.00000 0.00000 -0.00000 2.27521 A6 1.96270 -0.00000 0.00000 0.00000 0.00000 1.96270 A7 1.79282 -0.00000 -0.00000 0.00000 0.00000 1.79282 A8 1.79302 0.00000 0.00000 -0.00000 0.00000 1.79302 A9 1.87057 0.00000 -0.00000 0.00000 -0.00000 1.87057 A10 1.90410 0.00000 0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 -0.00000 0.00000 0.00000 1.93054 A12 1.91937 -0.00000 -0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 -0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 -0.00000 0.00000 0.00000 1.97963 A17 1.85178 -0.00000 -0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 -0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 0.00000 0.00000 -0.00000 -0.00000 1.86911 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 -0.00000 0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 0.00000 -0.00000 -0.00000 1.87314 A24 1.89705 -0.00000 -0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 0.00000 1.94223 A26 1.90648 0.00000 0.00000 -0.00000 0.00000 1.90648 A27 2.14568 -0.00000 0.00000 -0.00000 0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A29 2.02764 0.00000 -0.00000 0.00000 -0.00000 2.02764 A30 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A31 1.93232 -0.00000 -0.00000 0.00000 -0.00000 1.93232 A32 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A33 1.89911 0.00000 -0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 0.00000 -0.00000 0.00000 -0.00000 1.88954 A36 1.97866 -0.00000 0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 -0.00000 -0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 -0.00000 0.00000 -0.00000 -0.00000 2.08124 A40 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 0.00000 -0.00000 0.00000 0.00000 2.16139 A42 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05935 0.00000 -0.00000 0.00000 0.00000 2.05935 A44 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A45 1.99847 0.00000 -0.00000 -0.00000 -0.00000 1.99847 A46 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04639 0.00000 0.00000 -0.00000 -0.00000 2.04639 A49 2.11157 0.00000 -0.00000 0.00000 -0.00000 2.11157 A50 2.12523 -0.00000 0.00000 -0.00000 0.00000 2.12523 A51 2.06733 -0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12076 0.00000 -0.00000 0.00000 -0.00000 2.12076 A53 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A54 1.92925 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.821747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780908 2.572261 2 9 0 -3.577340 -1.136272 1.744343 3 9 0 -7.049910 -1.127339 -1.418432 4 8 0 -0.882373 0.272395 -1.281082 5 7 0 -2.120712 2.064548 0.710555 6 7 0 1.551155 -1.021296 0.240930 7 7 0 -1.798163 2.770301 -0.409755 8 7 0 -3.446295 3.818326 0.732259 9 7 0 8.666422 1.000878 -1.655612 10 6 0 -1.573272 -0.218159 -0.146845 11 6 0 -0.893380 -1.576332 0.259447 12 6 0 -1.441644 0.809759 1.013130 13 6 0 -3.058381 -0.467109 -0.481312 14 6 0 -0.817612 -2.547507 -0.933173 15 6 0 0.479493 -1.402480 0.870247 16 6 0 -3.987397 -0.909371 0.465901 17 6 0 -3.547802 -0.261062 -1.777300 18 6 0 2.665540 -0.992953 1.063002 19 6 0 -5.327072 -1.138782 0.185810 20 6 0 -4.884928 -0.477254 -2.110785 21 6 0 -3.103636 2.706005 1.371667 22 6 0 2.425694 -1.374100 2.362069 23 6 0 -5.752341 -0.912706 -1.117645 24 6 0 3.960453 -0.571713 0.497925 25 6 0 -2.624328 3.807027 -0.349978 26 6 0 5.141014 -0.581977 1.263834 27 6 0 4.030823 -0.145509 -0.840794 28 6 0 6.350721 -0.179139 0.716409 29 6 0 5.235831 0.259292 -1.399629 30 6 0 6.407327 0.245881 -0.623352 31 6 0 7.653040 0.662086 -1.192739 32 1 0 -1.533320 -2.017700 1.027847 33 1 0 -0.382969 1.023828 1.172526 34 1 0 -1.872121 0.422267 1.935397 35 1 0 -0.168153 -2.145898 -1.711962 36 1 0 -1.810500 -2.718545 -1.355964 37 1 0 -0.414831 -3.509282 -0.604625 38 1 0 -1.071419 1.229950 -1.348823 39 1 0 -2.850925 0.070875 -2.537049 40 1 0 -6.007320 -1.479779 0.956439 41 1 0 -5.251097 -0.314259 -3.117769 42 1 0 -3.525301 2.337409 2.295942 43 1 0 3.115135 -1.436373 3.190834 44 1 0 -2.626052 4.575615 -1.110394 45 1 0 5.121407 -0.910267 2.297130 46 1 0 3.125324 -0.135423 -1.435056 47 1 0 7.252971 -0.192654 1.317752 48 1 0 5.276215 0.586522 -2.432802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465980 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666221 4.289567 6.325870 0.000000 5 N 5.154889 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760310 3.148368 4.819294 7 N 6.014040 4.802804 6.617392 2.799539 1.362798 8 N 7.242959 5.058610 6.486225 4.816727 2.198494 9 N 9.384426 12.885527 15.861546 9.583865 11.094702 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742414 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095946 6.410451 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628889 3.625463 2.763208 3.692488 18 C 2.552650 6.281586 10.028237 4.436612 5.690408 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043966 3.889265 6.168652 4.230077 1.347099 22 C 1.723992 6.039417 10.204908 5.189105 5.934780 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660980 11.189693 5.227844 6.631415 25 C 7.158402 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749161 12.494422 6.594524 7.748734 27 C 4.999806 8.096215 11.139133 4.950555 6.718067 28 C 6.101270 10.026921 13.602703 7.517414 8.763524 29 C 6.319728 9.460663 12.363758 6.119366 7.863240 30 C 6.794939 10.354222 13.550465 7.319361 8.821242 31 C 8.222377 11.746573 14.813160 8.544761 10.055628 32 H 2.777992 2.338439 6.099982 3.316537 4.136478 33 H 3.337736 3.898335 7.469182 2.614240 2.077562 34 H 3.493814 2.318042 6.360735 3.368650 2.063764 35 H 4.399545 4.958623 6.962916 2.558106 5.235354 36 H 4.789179 3.903487 5.476061 3.132530 5.219646 37 H 3.803766 4.598945 7.096493 3.870048 5.975560 38 H 5.273287 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967586 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952459 3.517589 6.182550 4.903514 2.135597 43 H 2.455797 6.853584 11.165526 6.236825 6.769219 44 H 8.090565 6.456015 7.224202 4.646209 3.142719 45 H 4.452413 8.719223 12.727665 7.088559 7.988431 46 H 4.933947 7.485718 10.223480 4.031335 6.079837 47 H 6.797644 10.879707 14.592215 8.553013 9.660724 48 H 7.142749 9.939919 12.485977 6.273224 8.171890 6 7 8 9 10 6 N 0.000000 7 N 5.100738 0.000000 8 N 6.974084 2.262496 0.000000 9 N 7.636301 10.685999 12.663248 0.000000 10 C 3.249222 3.008420 4.535884 10.421793 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456181 1.555469 13 C 4.698572 3.474780 4.470815 11.874552 1.542528 14 C 3.052687 5.432728 7.085723 10.151840 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578942 16 C 5.544248 4.370298 4.766011 12.971854 2.584807 17 C 5.536295 3.757736 4.790574 12.279844 2.561053 18 C 1.385085 6.021274 7.785391 6.883081 4.475664 19 C 6.879451 5.299890 5.329995 14.275394 3.879333 20 C 6.873843 4.792519 5.348324 13.639324 3.858919 21 C 6.069467 2.209493 1.327974 12.272170 3.632992 22 C 2.321319 6.534527 8.006111 7.792879 4.860307 23 C 7.429574 5.449878 5.578769 14.555135 4.346201 24 C 2.464323 6.719717 8.613203 5.408966 5.582369 25 C 6.410658 1.326997 1.359042 11.707271 4.165105 26 C 3.758513 7.886117 9.663700 4.843253 6.870518 27 C 2.843569 6.531832 8.607774 4.844266 5.647365 28 C 4.896033 8.739093 10.581186 3.518721 7.970972 29 C 4.231806 7.534061 9.622420 3.519153 6.939835 30 C 5.092655 8.587688 10.568534 2.595976 8.008268 31 C 6.490161 9.715085 11.698833 1.164463 9.327034 32 H 3.335573 5.006176 6.148662 10.970301 2.149383 33 H 2.965003 2.748918 4.169774 9.481054 2.167970 34 H 4.083370 3.319408 3.931765 11.148588 2.198906 35 H 2.834525 5.340570 7.231348 9.378438 2.853091 36 H 4.090409 5.569820 7.054585 11.121592 2.787504 37 H 3.281788 6.433098 8.041820 10.193884 3.518955 38 H 3.804382 1.944913 4.082968 9.745365 1.947724 39 H 5.318676 3.594522 5.008615 11.588405 2.725621 40 H 7.606096 6.135688 5.888889 15.109440 4.740221 41 H 7.619147 5.363824 5.929443 14.055776 4.728850 42 H 6.424514 3.239012 2.155101 12.885620 4.038385 43 H 3.364558 7.402759 8.758356 7.761766 5.882628 44 H 7.113406 2.106052 2.154450 11.857318 5.001703 45 H 4.121527 8.291818 9.910293 5.643029 7.160360 46 H 2.464084 5.808201 7.969665 5.660706 4.872693 47 H 5.861476 9.679174 11.441374 3.501893 8.946970 48 H 4.859012 7.675183 9.825698 3.502745 7.265575 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952923 18 C 3.694854 4.485668 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599693 7.087586 5.364859 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732842 8.383842 6.647960 4.749517 27 C 5.244574 5.856404 7.105594 5.411604 4.137582 28 C 7.391749 7.860465 9.489397 7.727567 5.999295 29 C 6.609786 7.121312 8.376450 6.688787 5.525991 30 C 7.576287 8.037561 9.493585 7.752339 6.331441 31 C 8.953248 9.359537 10.794246 9.062053 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217086 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776148 39 H 3.790206 3.890474 2.135069 3.682758 4.987196 40 H 5.162122 5.107895 3.433492 5.625277 6.487846 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661957 43 H 4.967978 5.527363 7.248201 5.805906 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385409 6.905127 8.650148 6.956102 4.881151 46 H 4.593206 5.267274 6.265608 4.649385 3.730988 47 H 8.330523 8.757509 10.470718 8.703236 6.895212 48 H 7.070364 7.553404 8.624612 7.014681 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830456 4.349341 6.860099 4.596990 5.043175 22 C 6.703668 7.352270 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851563 1.474298 9.310054 9.222530 25 C 4.976749 4.409014 7.281416 5.661530 5.154204 26 C 9.169065 9.211243 2.517380 10.538168 10.579156 27 C 8.159827 7.637143 2.491304 9.466294 9.011856 28 C 10.366902 10.208136 3.789851 11.729165 11.589724 29 C 9.482294 8.807133 3.773468 10.772333 10.172414 30 C 10.515292 10.034599 4.287128 11.843486 11.412731 31 C 11.862560 11.254011 5.718625 13.176754 12.623056 32 H 2.750758 3.874631 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656886 5.485859 5.770703 34 H 2.899495 4.130250 4.832627 4.175479 5.124231 35 H 4.567133 3.870258 4.130318 5.588405 5.019104 36 H 3.366181 3.038908 5.372523 4.151987 3.878820 37 H 4.546294 4.662790 4.312955 5.511277 5.607449 38 H 4.046337 2.922188 4.972229 5.106523 4.247115 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755552 4.831549 7.137084 4.447803 5.402792 43 H 7.625545 8.393952 2.219555 8.966024 9.645107 44 H 5.867115 4.968685 7.983329 6.452131 5.624481 45 H 9.291055 9.600918 2.749762 10.662111 10.942758 46 H 7.402934 6.683077 2.680868 8.664695 8.045968 47 H 11.295362 11.235689 4.663678 12.666252 12.616040 48 H 9.821134 8.888833 4.640152 11.057283 10.221749 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836340 2.544473 9.852142 0.000000 25 C 2.099059 7.726707 5.713988 7.953090 0.000000 26 C 8.876751 3.034228 11.155537 1.407283 9.064672 27 C 7.995413 3.787375 9.817104 1.406687 7.755932 28 C 9.906477 4.420629 12.263196 2.432125 9.878168 29 C 9.122127 4.971440 11.054094 2.432667 8.687363 30 C 10.024507 5.233592 12.224736 2.812990 9.712223 31 C 11.245438 6.641375 13.497772 4.244502 10.780779 32 H 4.989739 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879905 6.150220 4.676127 3.884315 34 H 2.655161 4.677628 5.114619 6.088780 4.152752 35 H 6.454982 4.890955 5.749533 4.940348 6.582181 36 H 6.207891 5.794536 4.342344 6.430373 6.652624 37 H 7.054446 4.629131 5.957719 5.384054 7.646901 38 H 3.702663 5.725522 5.153198 5.654751 3.170259 39 H 4.720788 7.343842 3.376441 7.484575 4.335142 40 H 5.111221 8.550011 2.165273 10.019547 6.411059 41 H 5.821394 9.491313 2.147063 9.899100 5.616546 42 H 1.080717 7.013845 5.213016 8.229968 3.157914 43 H 7.690369 1.079841 9.872656 2.951941 8.542366 44 H 3.143907 8.542672 6.316281 8.512563 1.081186 45 H 9.032455 2.736097 11.397328 2.167849 9.447563 46 H 7.399416 4.054869 8.917278 2.150396 7.055409 47 H 10.754741 5.078289 13.250953 3.414158 10.786093 48 H 9.443945 5.912724 11.207424 3.414952 8.782277 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543125 8.420460 33 H 5.753376 4.990228 6.855491 6.226670 7.066719 34 H 7.116429 6.547851 8.334431 7.853148 8.667616 35 H 6.283984 4.732007 7.229166 5.923304 7.081145 36 H 7.729929 6.403668 8.794819 7.649850 8.766826 37 H 6.551920 5.579837 7.655565 6.838432 7.787390 38 H 6.978781 5.308753 7.831914 6.381705 7.578017 39 H 8.873782 7.091020 9.763083 8.168528 9.455586 40 H 11.188650 10.284680 12.428614 11.618255 12.633175 41 H 11.281227 9.558616 12.219712 10.642209 11.935440 42 H 9.202884 8.549796 10.313280 9.733100 10.561906 43 H 2.923611 4.331147 4.262913 5.333383 5.311923 44 H 9.621072 8.165518 10.321209 8.973489 10.029245 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384676 3.255017 0.000000 34 H 10.028531 2.625238 1.778038 0.000000 35 H 8.326189 3.063767 4.291105 4.775165 0.000000 36 H 10.050567 2.500113 4.736715 4.549896 1.775377 37 H 9.101468 2.478064 4.869124 4.902294 1.773658 38 H 8.744313 4.050820 2.621765 3.475569 3.513418 39 H 10.606129 4.336670 4.556300 4.591765 3.576607 40 H 13.993283 4.506787 6.160200 4.655750 6.454452 41 H 13.083415 5.823204 6.625389 6.123270 5.582788 42 H 11.829324 4.954092 3.586336 2.555536 6.887218 43 H 6.649197 5.159902 4.728942 5.468399 5.943131 44 H 10.999192 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864611 5.941685 7.128529 6.751225 46 H 4.603797 5.595697 4.522330 6.053546 3.868549 47 H 2.682014 8.978516 7.733596 9.166620 8.250297 48 H 2.681933 8.070182 6.724284 8.378953 6.134074 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842031 0.000000 39 H 3.202859 4.741977 2.433511 0.000000 40 H 4.949247 6.150751 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468356 7.229946 4.531260 5.380499 4.746116 43 H 6.824897 5.582393 6.726440 8.406801 9.392209 44 H 7.343718 8.397075 3.696919 4.730602 7.236889 45 H 8.041536 6.769416 7.498306 9.374967 11.223652 46 H 5.571457 4.960366 4.414106 6.080501 9.535812 47 H 9.781380 8.572674 8.856065 10.817470 13.327511 48 H 7.893325 7.246091 6.471589 8.144149 11.961384 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690101 0.000000 44 H 5.901804 4.173888 9.359796 0.000000 45 H 11.716023 9.236501 2.258456 10.086091 0.000000 46 H 8.545638 8.016611 4.805354 7.441613 4.302783 47 H 13.268020 11.114370 4.709242 11.235096 2.453103 48 H 10.587959 10.143634 6.355128 8.950277 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618435652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2423 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 724. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000003203 -0.000002291 2 9 0.000000448 -0.000002780 -0.000000708 3 9 -0.000000048 0.000000779 -0.000000161 4 8 -0.000000269 0.000001491 0.000000615 5 7 -0.000000171 -0.000001196 0.000003045 6 7 0.000000107 -0.000000129 -0.000001411 7 7 -0.000000511 0.000000273 0.000003962 8 7 -0.000000478 -0.000001420 0.000005587 9 7 -0.000000436 0.000003359 -0.000000012 10 6 0.000000035 -0.000000054 0.000000105 11 6 0.000000285 -0.000000475 -0.000001728 12 6 0.000000042 -0.000001527 0.000001402 13 6 0.000000024 0.000000179 -0.000000018 14 6 0.000000215 0.000001066 -0.000003009 15 6 0.000000385 -0.000001055 -0.000001803 16 6 0.000000182 -0.000001205 -0.000000355 17 6 -0.000000322 0.000001742 0.000000307 18 6 0.000000296 -0.000000972 -0.000001645 19 6 0.000000127 -0.000001035 -0.000000496 20 6 -0.000000283 0.000001970 0.000000344 21 6 -0.000000198 -0.000002260 0.000004150 22 6 0.000000570 -0.000002708 -0.000002005 23 6 -0.000000053 0.000000597 -0.000000158 24 6 0.000000148 -0.000000075 -0.000001273 25 6 -0.000000545 -0.000000018 0.000005398 26 6 0.000000303 -0.000000893 -0.000001451 27 6 -0.000000120 0.000001656 -0.000000751 28 6 0.000000143 -0.000000006 -0.000001172 29 6 -0.000000260 0.000002533 -0.000000385 30 6 -0.000000152 0.000001716 -0.000000626 31 6 -0.000000316 0.000002617 -0.000000276 32 1 0.000000444 -0.000001557 -0.000002216 33 1 0.000000021 -0.000001576 0.000001492 34 1 0.000000241 -0.000002773 0.000000976 35 1 0.000000016 0.000002149 -0.000002599 36 1 0.000000157 0.000001456 -0.000003068 37 1 0.000000397 0.000000701 -0.000004310 38 1 -0.000000410 0.000001551 0.000001874 39 1 -0.000000436 0.000002816 0.000000687 40 1 0.000000361 -0.000002116 -0.000000786 41 1 -0.000000468 0.000003212 0.000000593 42 1 0.000000015 -0.000003472 0.000003704 43 1 0.000000741 -0.000003652 -0.000002207 44 1 -0.000000863 0.000001033 0.000006407 45 1 0.000000493 -0.000002223 -0.000001875 46 1 -0.000000227 0.000002276 -0.000000559 47 1 0.000000230 -0.000000657 -0.000001311 48 1 -0.000000499 0.000003866 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -5.46D-12 DEPred=-5.82D-12 R= 9.37D-01 Trust test= 9.37D-01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00234 0.00279 0.00338 0.00522 Eigenvalues --- 0.00732 0.00964 0.01383 0.01424 0.01474 Eigenvalues --- 0.01742 0.01775 0.01895 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02117 0.02130 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02266 0.02403 Eigenvalues --- 0.02445 0.02607 0.02931 0.03760 0.04632 Eigenvalues --- 0.04786 0.04897 0.05400 0.05507 0.05601 Eigenvalues --- 0.05623 0.05784 0.05854 0.06336 0.07110 Eigenvalues --- 0.07982 0.08339 0.08353 0.09427 0.12648 Eigenvalues --- 0.14148 0.14960 0.15599 0.15983 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16026 0.16060 0.16134 0.16389 0.17130 Eigenvalues --- 0.17993 0.18919 0.19463 0.20102 0.21982 Eigenvalues --- 0.22439 0.22750 0.22993 0.23945 0.23980 Eigenvalues --- 0.24287 0.24519 0.24857 0.24904 0.25004 Eigenvalues --- 0.25094 0.25498 0.25766 0.26076 0.26456 Eigenvalues --- 0.26931 0.27972 0.28608 0.29142 0.30388 Eigenvalues --- 0.31599 0.31926 0.34139 0.34310 0.34438 Eigenvalues --- 0.34542 0.34688 0.34733 0.34842 0.35111 Eigenvalues --- 0.35402 0.35437 0.35459 0.35535 0.35585 Eigenvalues --- 0.35652 0.35667 0.35784 0.35926 0.36116 Eigenvalues --- 0.36936 0.40725 0.41072 0.41433 0.41839 Eigenvalues --- 0.41965 0.42711 0.43854 0.44401 0.45322 Eigenvalues --- 0.45740 0.46146 0.46292 0.46902 0.47118 Eigenvalues --- 0.47240 0.48107 0.48873 0.49450 0.50648 Eigenvalues --- 0.51094 0.53432 0.53689 0.54768 0.59436 Eigenvalues --- 0.63028 0.63741 1.25467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.51293744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86155 0.13845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 0.00000 0.00000 2.57311 R4 2.54954 -0.00000 -0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 0.00000 0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 -0.00000 -0.00000 2.50766 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.235263D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780910 2.572262 2 9 0 -3.577341 -1.136272 1.744344 3 9 0 -7.049910 -1.127338 -1.418433 4 8 0 -0.882373 0.272393 -1.281082 5 7 0 -2.120711 2.064548 0.710554 6 7 0 1.551154 -1.021298 0.240930 7 7 0 -1.798161 2.770300 -0.409756 8 7 0 -3.446292 3.818327 0.732258 9 7 0 8.666420 1.000882 -1.655611 10 6 0 -1.573272 -0.218160 -0.146845 11 6 0 -0.893380 -1.576333 0.259448 12 6 0 -1.441643 0.809759 1.013129 13 6 0 -3.058381 -0.467110 -0.481312 14 6 0 -0.817613 -2.547509 -0.933172 15 6 0 0.479493 -1.402482 0.870247 16 6 0 -3.987397 -0.909371 0.465901 17 6 0 -3.547801 -0.261063 -1.777300 18 6 0 2.665540 -0.992953 1.063002 19 6 0 -5.327073 -1.138781 0.185810 20 6 0 -4.884928 -0.477254 -2.110786 21 6 0 -3.103634 2.706006 1.371666 22 6 0 2.425694 -1.374101 2.362069 23 6 0 -5.752341 -0.912705 -1.117646 24 6 0 3.960453 -0.571713 0.497925 25 6 0 -2.624325 3.807027 -0.349979 26 6 0 5.141014 -0.581979 1.263834 27 6 0 4.030822 -0.145506 -0.840793 28 6 0 6.350720 -0.179140 0.716409 29 6 0 5.235829 0.259296 -1.399628 30 6 0 6.407326 0.245883 -0.623352 31 6 0 7.653038 0.662089 -1.192739 32 1 0 -1.533321 -2.017701 1.027848 33 1 0 -0.382969 1.023827 1.172526 34 1 0 -1.872121 0.422268 1.935397 35 1 0 -0.168154 -2.145900 -1.711961 36 1 0 -1.810501 -2.718546 -1.355963 37 1 0 -0.414832 -3.509284 -0.604623 38 1 0 -1.071418 1.229948 -1.348824 39 1 0 -2.850924 0.070873 -2.537049 40 1 0 -6.007321 -1.479777 0.956438 41 1 0 -5.251096 -0.314260 -3.117770 42 1 0 -3.525299 2.337411 2.295942 43 1 0 3.115135 -1.436374 3.190834 44 1 0 -2.626049 4.575614 -1.110396 45 1 0 5.121408 -0.910271 2.297128 46 1 0 3.125322 -0.135419 -1.435054 47 1 0 7.252971 -0.192657 1.317751 48 1 0 5.276212 0.586528 -2.432801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666221 4.289568 6.325869 0.000000 5 N 5.154890 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760310 3.148366 4.819293 7 N 6.014041 4.802804 6.617392 2.799539 1.362798 8 N 7.242959 5.058610 6.486226 4.816727 2.198494 9 N 9.384426 12.885527 15.861545 9.583862 11.094698 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742414 2.980421 6.412292 2.421766 1.458486 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095946 6.410451 2.842021 5.066653 15 C 1.766576 4.158463 7.874367 3.047639 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281586 10.028237 4.436611 5.690407 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043967 3.889266 6.168652 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189104 5.934780 23 C 7.538369 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660980 11.189693 5.227843 6.631413 25 C 7.158403 5.452580 6.713817 4.049072 2.101093 26 C 4.723447 8.749162 12.494422 6.594523 7.748733 27 C 4.999806 8.096214 11.139132 4.950553 6.718063 28 C 6.101270 10.026921 13.602702 7.517412 8.763522 29 C 6.319728 9.460662 12.363757 6.119364 7.863236 30 C 6.794939 10.354221 13.550464 7.319359 8.821239 31 C 8.222377 11.746572 14.813158 8.544759 10.055625 32 H 2.777992 2.338440 6.099983 3.316537 4.136478 33 H 3.337737 3.898335 7.469182 2.614240 2.077562 34 H 3.493815 2.318043 6.360735 3.368650 2.063764 35 H 4.399544 4.958623 6.962915 2.558106 5.235354 36 H 4.789179 3.903487 5.476061 3.132530 5.219646 37 H 3.803766 4.598945 7.096493 3.870048 5.975560 38 H 5.273287 4.631018 6.426819 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952460 3.517590 6.182552 4.903515 2.135597 43 H 2.455797 6.853585 11.165526 6.236825 6.769219 44 H 8.090566 6.456015 7.224202 4.646209 3.142719 45 H 4.452413 8.719224 12.727666 7.088558 7.988432 46 H 4.933947 7.485717 10.223479 4.031332 6.079831 47 H 6.797644 10.879708 14.592214 8.553012 9.660723 48 H 7.142749 9.939918 12.485975 6.273221 8.171885 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685994 12.663242 0.000000 10 C 3.249221 3.008420 4.535884 10.421792 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592478 2.448557 3.626153 10.456178 1.555469 13 C 4.698571 3.474780 4.470815 11.874550 1.542528 14 C 3.052687 5.432728 7.085723 10.151842 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766011 12.971853 2.584807 17 C 5.536295 3.757736 4.790574 12.279842 2.561053 18 C 1.385085 6.021272 7.785390 6.883081 4.475663 19 C 6.879451 5.299890 5.329996 14.275393 3.879333 20 C 6.873842 4.792519 5.348325 13.639322 3.858919 21 C 6.069465 2.209493 1.327974 12.272165 3.632992 22 C 2.321319 6.534526 8.006111 7.792879 4.860307 23 C 7.429573 5.449878 5.578769 14.555133 4.346201 24 C 2.464323 6.719715 8.613201 5.408966 5.582368 25 C 6.410656 1.326997 1.359042 11.707265 4.165105 26 C 3.758513 7.886116 9.663699 4.843253 6.870517 27 C 2.843569 6.531827 8.607769 4.844266 5.647363 28 C 4.896033 8.739091 10.581183 3.518721 7.970971 29 C 4.231806 7.534056 9.622414 3.519153 6.939833 30 C 5.092655 8.587684 10.568529 2.595976 8.008267 31 C 6.490161 9.715080 11.698828 1.164463 9.327032 32 H 3.335573 5.006176 6.148662 10.970302 2.149383 33 H 2.965002 2.748919 4.169773 9.481051 2.167970 34 H 4.083370 3.319408 3.931765 11.148587 2.198906 35 H 2.834526 5.340569 7.231348 9.378439 2.853091 36 H 4.090409 5.569820 7.054586 11.121593 2.787504 37 H 3.281789 6.433098 8.041820 10.193886 3.518955 38 H 3.804380 1.944913 4.082968 9.745362 1.947724 39 H 5.318675 3.594522 5.008616 11.588403 2.725621 40 H 7.606096 6.135688 5.888890 15.109439 4.740221 41 H 7.619146 5.363824 5.929444 14.055774 4.728850 42 H 6.424513 3.239012 2.155101 12.885616 4.038385 43 H 3.364558 7.402758 8.758356 7.761766 5.882627 44 H 7.113405 2.106052 2.154450 11.857312 5.001703 45 H 4.121527 8.291819 9.910294 5.643029 7.160360 46 H 2.464084 5.808194 7.969658 5.660706 4.872691 47 H 5.861476 9.679173 11.441373 3.501893 8.946969 48 H 4.859012 7.675176 9.825690 3.502745 7.265573 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485668 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852709 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599691 7.087585 5.364859 3.598038 25 C 5.687542 3.498631 4.298127 6.632077 6.185598 26 C 6.197696 6.732842 8.383841 6.647960 4.749517 27 C 5.244574 5.856401 7.105592 5.411605 4.137582 28 C 7.391749 7.860464 9.489396 7.727567 5.999295 29 C 6.609786 7.121309 8.376448 6.688789 5.525991 30 C 7.576287 8.037558 9.493584 7.752340 6.331441 31 C 8.953248 9.359535 10.794244 9.062054 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137285 2.884605 3.974479 6.451448 5.661957 43 H 4.967978 5.527363 7.248201 5.805906 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021750 45 H 6.385409 6.905128 8.650148 6.956102 4.881151 46 H 4.593206 5.267270 6.265606 4.649387 3.730988 47 H 8.330522 8.757508 10.470717 8.703235 6.895212 48 H 7.070364 7.553400 8.624610 7.014683 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830457 4.349342 6.860098 4.596991 5.043176 22 C 6.703668 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955083 7.851562 1.474298 9.310054 9.222529 25 C 4.976749 4.409014 7.281414 5.661531 5.154204 26 C 9.169065 9.211242 2.517380 10.538169 10.579155 27 C 8.159826 7.637141 2.491304 9.466293 9.011855 28 C 10.366902 10.208135 3.789852 11.729165 11.589723 29 C 9.482293 8.807131 3.773468 10.772331 10.172412 30 C 10.515291 10.034597 4.287128 11.843486 11.412729 31 C 11.862559 11.254009 5.718625 13.176753 12.623054 32 H 2.750758 3.874631 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656885 5.485859 5.770703 34 H 2.899495 4.130250 4.832627 4.175479 5.124231 35 H 4.567133 3.870258 4.130318 5.588405 5.019103 36 H 3.366181 3.038908 5.372523 4.151987 3.878820 37 H 4.546294 4.662790 4.312955 5.511278 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755553 4.831550 7.137083 4.447804 5.402793 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867115 4.968685 7.983327 6.452131 5.624481 45 H 9.291056 9.600917 2.749762 10.662112 10.942758 46 H 7.402932 6.683075 2.680868 8.664693 8.045966 47 H 11.295362 11.235688 4.663678 12.666252 12.616039 48 H 9.821132 8.888830 4.640152 11.057281 10.221746 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129074 8.899526 0.000000 24 C 7.836338 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713988 7.953088 0.000000 26 C 8.876750 3.034228 11.155536 1.407283 9.064670 27 C 7.995409 3.787375 9.817103 1.406687 7.755926 28 C 9.906475 4.420629 12.263195 2.432125 9.878165 29 C 9.122121 4.971440 11.054093 2.432667 8.687357 30 C 10.024503 5.233592 12.224735 2.812990 9.712219 31 C 11.245433 6.641375 13.497770 4.244502 10.780773 32 H 4.989740 4.227075 4.860482 5.705545 6.084090 33 H 3.204903 3.879905 6.150220 4.676125 3.884315 34 H 2.655161 4.677628 5.114619 6.088779 4.152752 35 H 6.454982 4.890955 5.749532 4.940349 6.582181 36 H 6.207892 5.794536 4.342344 6.430373 6.652624 37 H 7.054446 4.629131 5.957719 5.384055 7.646901 38 H 3.702663 5.725521 5.153198 5.654749 3.170259 39 H 4.720788 7.343842 3.376441 7.484573 4.335143 40 H 5.111222 8.550012 2.165273 10.019547 6.411059 41 H 5.821395 9.491312 2.147063 9.899099 5.616546 42 H 1.080717 7.013844 5.213018 8.229966 3.157914 43 H 7.690369 1.079841 9.872657 2.951941 8.542366 44 H 3.143907 8.542672 6.316281 8.512560 1.081186 45 H 9.032455 2.736097 11.397328 2.167849 9.447563 46 H 7.399410 4.054869 8.917276 2.150396 7.055402 47 H 10.754739 5.078289 13.250953 3.414158 10.786091 48 H 9.443939 5.912724 11.207422 3.414952 8.782269 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543125 8.420460 33 H 5.753376 4.990225 6.855490 6.226666 7.066716 34 H 7.116429 6.547849 8.334431 7.853145 8.667614 35 H 6.283984 4.732008 7.229166 5.923305 7.081146 36 H 7.729929 6.403670 8.794819 7.649851 8.766826 37 H 6.551920 5.579839 7.655565 6.838435 7.787391 38 H 6.978779 5.308749 7.831912 6.381701 7.578014 39 H 8.873781 7.091017 9.763081 8.168525 9.455583 40 H 11.188650 10.284679 12.428614 11.618254 12.633174 41 H 11.281226 9.558614 12.219711 10.642207 11.935438 42 H 9.202883 8.549792 10.313278 9.733096 10.561903 43 H 2.923611 4.331147 4.262913 5.333383 5.311923 44 H 9.621070 8.165512 10.321206 8.973482 10.029239 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384673 3.255017 0.000000 34 H 10.028529 2.625238 1.778038 0.000000 35 H 8.326190 3.063767 4.291105 4.775165 0.000000 36 H 10.050568 2.500113 4.736715 4.549896 1.775377 37 H 9.101470 2.478064 4.869124 4.902294 1.773658 38 H 8.744310 4.050820 2.621766 3.475569 3.513418 39 H 10.606127 4.336670 4.556300 4.591765 3.576606 40 H 13.993283 4.506788 6.160200 4.655750 6.454452 41 H 13.083413 5.823205 6.625389 6.123270 5.582787 42 H 11.829320 4.954093 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468399 5.943131 44 H 10.999186 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864611 5.941685 7.128530 6.751224 46 H 4.603797 5.595697 4.522326 6.053543 3.868552 47 H 2.682014 8.978516 7.733596 9.166620 8.250297 48 H 2.681933 8.070182 6.724280 8.378949 6.134076 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842030 0.000000 39 H 3.202859 4.741976 2.433511 0.000000 40 H 4.949247 6.150752 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380499 4.746117 43 H 6.824897 5.582393 6.726440 8.406801 9.392210 44 H 7.343718 8.397075 3.696919 4.730602 7.236889 45 H 8.041535 6.769415 7.498306 9.374966 11.223653 46 H 5.571459 4.960370 4.414101 6.080499 9.535811 47 H 9.781380 8.572674 8.856064 10.817468 13.327511 48 H 7.893327 7.246095 6.471584 8.144146 11.961383 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690100 0.000000 44 H 5.901804 4.173888 9.359795 0.000000 45 H 11.716023 9.236502 2.258456 10.086091 0.000000 46 H 8.545636 8.016606 4.805354 7.441606 4.302783 47 H 13.268019 11.114369 4.709242 11.235094 2.453103 48 H 10.587957 10.143628 6.355128 8.950268 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618962199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3532. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2895 1269. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 1 cycles NFock= 1 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 0.000000691 -0.000003190 -0.000002292 2 9 0.000000439 -0.000002769 -0.000000797 3 9 -0.000000106 0.000000760 -0.000000178 4 8 -0.000000254 0.000001518 0.000000607 5 7 -0.000000226 -0.000001256 0.000003188 6 7 0.000000242 -0.000000084 -0.000001485 7 7 -0.000000404 0.000000265 0.000003963 8 7 -0.000000459 -0.000001531 0.000005579 9 7 -0.000000368 0.000003332 -0.000000034 10 6 -0.000000042 -0.000000062 0.000000093 11 6 0.000000247 -0.000000490 -0.000001790 12 6 0.000000040 -0.000001521 0.000001378 13 6 -0.000000064 0.000000144 0.000000048 14 6 0.000000201 0.000001059 -0.000003017 15 6 0.000000280 -0.000001062 -0.000001697 16 6 0.000000217 -0.000001185 -0.000000410 17 6 -0.000000218 0.000001762 0.000000418 18 6 0.000000315 -0.000001006 -0.000001529 19 6 0.000000236 -0.000001043 -0.000000445 20 6 -0.000000291 0.000001992 0.000000276 21 6 -0.000000172 -0.000002203 0.000004032 22 6 0.000000569 -0.000002681 -0.000002050 23 6 -0.000000072 0.000000565 -0.000000076 24 6 0.000000152 -0.000000076 -0.000001244 25 6 -0.000000690 0.000000101 0.000005453 26 6 0.000000279 -0.000000841 -0.000001456 27 6 -0.000000117 0.000001617 -0.000000744 28 6 0.000000124 0.000000032 -0.000001186 29 6 -0.000000209 0.000002495 -0.000000398 30 6 -0.000000099 0.000001721 -0.000000637 31 6 -0.000000454 0.000002600 -0.000000221 32 1 0.000000451 -0.000001561 -0.000002213 33 1 0.000000041 -0.000001571 0.000001495 34 1 0.000000249 -0.000002771 0.000000961 35 1 0.000000020 0.000002155 -0.000002598 36 1 0.000000166 0.000001457 -0.000003066 37 1 0.000000402 0.000000693 -0.000004308 38 1 -0.000000412 0.000001552 0.000001875 39 1 -0.000000442 0.000002829 0.000000670 40 1 0.000000359 -0.000002123 -0.000000801 41 1 -0.000000484 0.000003220 0.000000564 42 1 0.000000035 -0.000003471 0.000003666 43 1 0.000000703 -0.000003657 -0.000002249 44 1 -0.000000854 0.000001021 0.000006412 45 1 0.000000487 -0.000002186 -0.000001879 46 1 -0.000000229 0.000002253 -0.000000577 47 1 0.000000216 -0.000000634 -0.000001305 48 1 -0.000000495 0.000003831 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000055 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 Trust test= 0.00D+00 RLast= 5.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00019 0.00215 0.00258 0.00353 0.00537 Eigenvalues --- 0.00731 0.00967 0.01411 0.01418 0.01471 Eigenvalues --- 0.01742 0.01766 0.01934 0.02005 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02129 Eigenvalues --- 0.02131 0.02150 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02237 0.02268 0.02404 Eigenvalues --- 0.02445 0.02611 0.02934 0.03769 0.04740 Eigenvalues --- 0.04836 0.05006 0.05393 0.05509 0.05620 Eigenvalues --- 0.05739 0.05822 0.05843 0.06397 0.07122 Eigenvalues --- 0.07936 0.08359 0.08438 0.09431 0.12704 Eigenvalues --- 0.14712 0.15080 0.15753 0.15982 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16026 0.16070 0.16139 0.16509 0.17238 Eigenvalues --- 0.17999 0.19032 0.19672 0.20380 0.21998 Eigenvalues --- 0.22442 0.22772 0.23078 0.23966 0.24031 Eigenvalues --- 0.24311 0.24568 0.24862 0.24923 0.25008 Eigenvalues --- 0.25100 0.25509 0.25766 0.26119 0.26479 Eigenvalues --- 0.27054 0.27974 0.28620 0.29313 0.30635 Eigenvalues --- 0.31821 0.32185 0.34004 0.34410 0.34531 Eigenvalues --- 0.34556 0.34682 0.34766 0.34835 0.35121 Eigenvalues --- 0.35428 0.35446 0.35488 0.35536 0.35583 Eigenvalues --- 0.35652 0.35674 0.35875 0.35951 0.36141 Eigenvalues --- 0.37299 0.40772 0.41128 0.41503 0.41911 Eigenvalues --- 0.41980 0.42777 0.43974 0.44716 0.45442 Eigenvalues --- 0.45869 0.46170 0.46331 0.46955 0.47118 Eigenvalues --- 0.47363 0.48127 0.48906 0.49774 0.51093 Eigenvalues --- 0.51251 0.53706 0.54282 0.55142 0.59450 Eigenvalues --- 0.63292 0.63952 1.25564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.68674150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.06090 0.93910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 0.00000 -0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 0.00000 0.00000 2.57311 R4 2.54954 0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 0.00000 0.00000 2.54565 R10 2.45650 0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 -0.00000 0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 -0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 0.00000 0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R29 2.62244 -0.00000 -0.00000 0.00000 0.00000 2.62244 R30 2.63606 0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14002 D97 3.14100 0.00000 -0.00000 0.00000 0.00000 3.14100 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 -0.00190 0.00000 -0.00000 0.00000 0.00000 -0.00190 D100 3.13820 0.00000 0.00000 -0.00000 0.00000 3.13820 D101 -3.13898 -0.00000 -0.00000 -0.00000 -0.00000 -3.13898 D102 0.00654 -0.00000 -0.00000 0.00000 -0.00000 0.00654 D103 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D104 -3.13560 -0.00000 -0.00000 0.00000 -0.00000 -3.13560 D105 3.13951 0.00000 0.00000 0.00000 0.00000 3.13951 D106 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D109 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D110 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D112 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D114 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.457019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780905 2.572263 2 9 0 -3.577341 -1.136273 1.744343 3 9 0 -7.049908 -1.127340 -1.418436 4 8 0 -0.882373 0.272396 -1.281080 5 7 0 -2.120714 2.064548 0.710557 6 7 0 1.551155 -1.021296 0.240931 7 7 0 -1.798164 2.770302 -0.409753 8 7 0 -3.446297 3.818325 0.732260 9 7 0 8.666423 1.000874 -1.655614 10 6 0 -1.573272 -0.218158 -0.146844 11 6 0 -0.893380 -1.576331 0.259448 12 6 0 -1.441645 0.809760 1.013131 13 6 0 -3.058380 -0.467109 -0.481312 14 6 0 -0.817612 -2.547507 -0.933172 15 6 0 0.479493 -1.402479 0.870248 16 6 0 -3.987397 -0.909372 0.465900 17 6 0 -3.547800 -0.261062 -1.777301 18 6 0 2.665541 -0.992951 1.063002 19 6 0 -5.327072 -1.138783 0.185807 20 6 0 -4.884926 -0.477254 -2.110787 21 6 0 -3.103639 2.706005 1.371668 22 6 0 2.425695 -1.374098 2.362070 23 6 0 -5.752340 -0.912707 -1.117648 24 6 0 3.960454 -0.571713 0.497924 25 6 0 -2.624329 3.807027 -0.349976 26 6 0 5.141014 -0.581978 1.263834 27 6 0 4.030823 -0.145509 -0.840795 28 6 0 6.350722 -0.179140 0.716408 29 6 0 5.235831 0.259291 -1.399630 30 6 0 6.407328 0.245880 -0.623353 31 6 0 7.653040 0.662083 -1.192741 32 1 0 -1.533320 -2.017699 1.027848 33 1 0 -0.382971 1.023829 1.172529 34 1 0 -1.872123 0.422267 1.935398 35 1 0 -0.168153 -2.145897 -1.711961 36 1 0 -1.810500 -2.718544 -1.355962 37 1 0 -0.414830 -3.509281 -0.604624 38 1 0 -1.071418 1.229951 -1.348821 39 1 0 -2.850923 0.070876 -2.537048 40 1 0 -6.007320 -1.479780 0.956435 41 1 0 -5.251094 -0.314259 -3.117771 42 1 0 -3.525304 2.337408 2.295943 43 1 0 3.115135 -1.436370 3.190834 44 1 0 -2.626054 4.575615 -1.110392 45 1 0 5.121408 -0.910267 2.297129 46 1 0 3.125324 -0.135423 -1.435056 47 1 0 7.252972 -0.192656 1.317750 48 1 0 5.276215 0.586520 -2.432804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666220 4.289568 6.325869 0.000000 5 N 5.154888 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148367 4.819295 7 N 6.014039 4.802804 6.617392 2.799539 1.362798 8 N 7.242958 5.058609 6.486225 4.816727 2.198494 9 N 9.384426 12.885529 15.861545 9.583864 11.094706 10 C 3.911113 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742413 2.980421 6.412292 2.421766 1.458486 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921232 4.095946 6.410450 2.842021 5.066653 15 C 1.766576 4.158463 7.874367 3.047638 4.336688 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690409 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364129 4.155818 4.696978 21 C 6.043965 3.889265 6.168651 4.230077 1.347099 22 C 1.723992 6.039419 10.204909 5.189103 5.934780 23 C 7.538369 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660981 11.189693 5.227843 6.631417 25 C 7.158401 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749163 12.494422 6.594523 7.748736 27 C 4.999806 8.096216 11.139132 4.950554 6.718069 28 C 6.101270 10.026923 13.602703 7.517413 8.763526 29 C 6.319728 9.460664 12.363757 6.119366 7.863243 30 C 6.794939 10.354224 13.550464 7.319360 8.821245 31 C 8.222377 11.746575 14.813159 8.544761 10.055632 32 H 2.777993 2.338439 6.099983 3.316538 4.136478 33 H 3.337734 3.898335 7.469182 2.614240 2.077562 34 H 3.493813 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958622 6.962914 2.558106 5.235354 36 H 4.789179 3.903486 5.476060 3.132531 5.219646 37 H 3.803767 4.598944 7.096492 3.870048 5.975560 38 H 5.273286 4.631018 6.426819 0.978386 2.457358 39 H 6.526799 4.507239 4.507604 2.343770 3.880061 40 H 6.967588 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952459 3.517589 6.182550 4.903514 2.135597 43 H 2.455797 6.853586 11.165527 6.236824 6.769219 44 H 8.090564 6.456015 7.224201 4.646208 3.142719 45 H 4.452413 8.719225 12.727666 7.088558 7.988433 46 H 4.933947 7.485719 10.223479 4.031334 6.079839 47 H 6.797644 10.879709 14.592215 8.553013 9.660727 48 H 7.142749 9.939921 12.485975 6.273224 8.171893 6 7 8 9 10 6 N 0.000000 7 N 5.100739 0.000000 8 N 6.974085 2.262496 0.000000 9 N 7.636301 10.686001 12.663253 0.000000 10 C 3.249222 3.008420 4.535884 10.421794 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592480 2.448557 3.626153 10.456184 1.555469 13 C 4.698572 3.474780 4.470814 11.874552 1.542528 14 C 3.052686 5.432728 7.085722 10.151839 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544249 4.370298 4.766010 12.971855 2.584807 17 C 5.536295 3.757735 4.790573 12.279843 2.561053 18 C 1.385085 6.021274 7.785392 6.883081 4.475664 19 C 6.879452 5.299890 5.329995 14.275394 3.879333 20 C 6.873842 4.792519 5.348324 13.639322 3.858919 21 C 6.069468 2.209493 1.327974 12.272174 3.632991 22 C 2.321319 6.534526 8.006112 7.792879 4.860307 23 C 7.429573 5.449878 5.578768 14.555134 4.346201 24 C 2.464323 6.719718 8.613205 5.408965 5.582369 25 C 6.410659 1.326997 1.359042 11.707275 4.165105 26 C 3.758513 7.886118 9.663703 4.843253 6.870518 27 C 2.843569 6.531833 8.607777 4.844266 5.647365 28 C 4.896034 8.739095 10.581189 3.518721 7.970973 29 C 4.231806 7.534063 9.622423 3.519153 6.939835 30 C 5.092655 8.587690 10.568537 2.595976 8.008269 31 C 6.490161 9.715087 11.698837 1.164463 9.327034 32 H 3.335573 5.006176 6.148661 10.970301 2.149383 33 H 2.965005 2.748918 4.169774 9.481058 2.167970 34 H 4.083372 3.319408 3.931765 11.148592 2.198906 35 H 2.834525 5.340570 7.231347 9.378436 2.853091 36 H 4.090409 5.569820 7.054585 11.121591 2.787504 37 H 3.281787 6.433098 8.041820 10.193882 3.518955 38 H 3.804381 1.944913 4.082968 9.745366 1.947724 39 H 5.318675 3.594522 5.008615 11.588403 2.725621 40 H 7.606097 6.135688 5.888889 15.109441 4.740221 41 H 7.619145 5.363824 5.929442 14.055774 4.728850 42 H 6.424516 3.239012 2.155101 12.885625 4.038385 43 H 3.364558 7.402758 8.758356 7.761766 5.882627 44 H 7.113407 2.106052 2.154450 11.857322 5.001703 45 H 4.121527 8.291819 9.910296 5.643029 7.160360 46 H 2.464084 5.808202 7.969666 5.660706 4.872693 47 H 5.861476 9.679176 11.441378 3.501893 8.946970 48 H 4.859012 7.675185 9.825701 3.502745 7.265576 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832548 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485669 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855085 5.852709 20 C 4.770580 4.824049 2.447767 4.713361 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201744 6.559523 24 C 4.962441 5.599694 7.087586 5.364858 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732844 8.383842 6.647959 4.749517 27 C 5.244574 5.856406 7.105594 5.411603 4.137582 28 C 7.391749 7.860467 9.489397 7.727566 5.999295 29 C 6.609786 7.121314 8.376449 6.688786 5.525991 30 C 7.576287 8.037563 9.493585 7.752338 6.331441 31 C 8.953248 9.359540 10.794246 9.062052 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217086 3.561775 1.090688 2.764040 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625276 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974478 6.451447 5.661958 43 H 4.967978 5.527363 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385409 6.905129 8.650148 6.956102 4.881151 46 H 4.593206 5.267276 6.265608 4.649385 3.730989 47 H 8.330522 8.757511 10.470718 8.703235 6.895212 48 H 7.070364 7.553406 8.624612 7.014681 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830456 4.349341 6.860101 4.596990 5.043175 22 C 6.703669 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851562 1.474298 9.310055 9.222529 25 C 4.976748 4.409013 7.281417 5.661530 5.154203 26 C 9.169066 9.211242 2.517380 10.538169 10.579155 27 C 8.159828 7.637141 2.491304 9.466294 9.011855 28 C 10.366903 10.208135 3.789852 11.729165 11.589723 29 C 9.482294 8.807132 3.773468 10.772333 10.172412 30 C 10.515293 10.034598 4.287128 11.843487 11.412729 31 C 11.862560 11.254010 5.718625 13.176754 12.623055 32 H 2.750758 3.874631 4.322242 3.984230 4.843271 33 H 4.150720 4.513157 3.656887 5.485859 5.770703 34 H 2.899495 4.130250 4.832629 4.175479 5.124231 35 H 4.567132 3.870257 4.130317 5.588403 5.019102 36 H 3.366180 3.038908 5.372523 4.151985 3.878820 37 H 4.546294 4.662789 4.312954 5.511277 5.607449 38 H 4.046337 2.922187 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755551 4.831548 7.137086 4.447802 5.402792 43 H 7.625547 8.393952 2.219555 8.966026 9.645107 44 H 5.867115 4.968684 7.983329 6.452130 5.624480 45 H 9.291056 9.600917 2.749762 10.662112 10.942758 46 H 7.402934 6.683076 2.680868 8.664695 8.045966 47 H 11.295363 11.235688 4.663678 12.666253 12.616039 48 H 9.821134 8.888831 4.640152 11.057282 10.221746 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129072 8.899526 0.000000 24 C 7.836342 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713988 7.953092 0.000000 26 C 8.876754 3.034228 11.155537 1.407283 9.064674 27 C 7.995416 3.787375 9.817103 1.406687 7.755933 28 C 9.906480 4.420629 12.263196 2.432125 9.878170 29 C 9.122130 4.971440 11.054093 2.432667 8.687366 30 C 10.024510 5.233592 12.224736 2.812990 9.712226 31 C 11.245442 6.641375 13.497771 4.244502 10.780782 32 H 4.989739 4.227075 4.860483 5.705545 6.084089 33 H 3.204903 3.879905 6.150220 4.676129 3.884315 34 H 2.655161 4.677628 5.114619 6.088783 4.152752 35 H 6.454982 4.890955 5.749531 4.940348 6.582181 36 H 6.207891 5.794536 4.342343 6.430372 6.652624 37 H 7.054445 4.629131 5.957718 5.384052 7.646901 38 H 3.702663 5.725520 5.153198 5.654750 3.170259 39 H 4.720787 7.343841 3.376441 7.484573 4.335142 40 H 5.111221 8.550013 2.165273 10.019548 6.411058 41 H 5.821393 9.491312 2.147063 9.899099 5.616545 42 H 1.080717 7.013846 5.213016 8.229971 3.157914 43 H 7.690369 1.079841 9.872657 2.951941 8.542365 44 H 3.143907 8.542671 6.316280 8.512564 1.081186 45 H 9.032457 2.736097 11.397328 2.167849 9.447564 46 H 7.399418 4.054869 8.917277 2.150396 7.055411 47 H 10.754744 5.078289 13.250953 3.414158 10.786096 48 H 9.443949 5.912724 11.207423 3.414952 8.782280 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543125 8.420460 33 H 5.753379 4.990231 6.855494 6.226673 7.066722 34 H 7.116431 6.547854 8.334434 7.853151 8.667619 35 H 6.283984 4.732006 7.229165 5.923303 7.081144 36 H 7.729929 6.403668 8.794818 7.649849 8.766825 37 H 6.551919 5.579836 7.655563 6.838431 7.787388 38 H 6.978780 5.308753 7.831914 6.381705 7.578017 39 H 8.873781 7.091018 9.763081 8.168526 9.455584 40 H 11.188651 10.284680 12.428615 11.618256 12.633175 41 H 11.281226 9.558614 12.219710 10.642207 11.935438 42 H 9.202887 8.549799 10.313284 9.733104 10.561910 43 H 2.923611 4.331147 4.262913 5.333383 5.311923 44 H 9.621074 8.165520 10.321211 8.973491 10.029247 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384679 3.255016 0.000000 34 H 10.028534 2.625237 1.778038 0.000000 35 H 8.326188 3.063767 4.291106 4.775165 0.000000 36 H 10.050566 2.500113 4.736715 4.549896 1.775377 37 H 9.101466 2.478064 4.869125 4.902294 1.773658 38 H 8.744313 4.050820 2.621765 3.475569 3.513418 39 H 10.606127 4.336671 4.556300 4.591765 3.576605 40 H 13.993284 4.506788 6.160200 4.655751 6.454450 41 H 13.083412 5.823205 6.625389 6.123270 5.582786 42 H 11.829329 4.954092 3.586336 2.555536 6.887218 43 H 6.649197 5.159902 4.728941 5.468400 5.943131 44 H 10.999195 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864611 5.941686 7.128532 6.751225 46 H 4.603797 5.595697 4.522333 6.053549 3.868549 47 H 2.682014 8.978516 7.733599 9.166623 8.250296 48 H 2.681933 8.070182 6.724288 8.378955 6.134073 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202860 4.741977 2.433511 0.000000 40 H 4.949245 6.150751 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468355 7.229945 4.531260 5.380498 4.746115 43 H 6.824897 5.582394 6.726438 8.406800 9.392211 44 H 7.343718 8.397075 3.696919 4.730601 7.236888 45 H 8.041535 6.769414 7.498305 9.374965 11.223653 46 H 5.571457 4.960365 4.414106 6.080499 9.535812 47 H 9.781379 8.572672 8.856065 10.817468 13.327513 48 H 7.893324 7.246090 6.471589 8.144147 11.961384 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690102 0.000000 44 H 5.901803 4.173888 9.359795 0.000000 45 H 11.716022 9.236505 2.258456 10.086092 0.000000 46 H 8.545636 8.016614 4.805354 7.441615 4.302783 47 H 13.268018 11.114374 4.709242 11.235098 2.453103 48 H 10.587957 10.143638 6.355128 8.950279 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618237729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2286 79. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 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 0.000000772 -0.000003188 -0.000002279 2 9 0.000000409 -0.000002749 -0.000000856 3 9 -0.000000161 0.000000773 -0.000000195 4 8 -0.000000236 0.000001474 0.000000586 5 7 -0.000000330 -0.000001334 0.000003372 6 7 0.000000345 -0.000000025 -0.000001577 7 7 -0.000000357 0.000000154 0.000003845 8 7 -0.000000312 -0.000001598 0.000005581 9 7 -0.000000297 0.000003427 -0.000000070 10 6 -0.000000105 -0.000000073 0.000000100 11 6 0.000000165 -0.000000463 -0.000001830 12 6 0.000000031 -0.000001526 0.000001365 13 6 -0.000000144 0.000000106 0.000000083 14 6 0.000000190 0.000001035 -0.000003029 15 6 0.000000200 -0.000001125 -0.000001620 16 6 0.000000255 -0.000001171 -0.000000448 17 6 -0.000000126 0.000001735 0.000000500 18 6 0.000000334 -0.000001036 -0.000001376 19 6 0.000000313 -0.000001010 -0.000000387 20 6 -0.000000285 0.000001998 0.000000213 21 6 -0.000000142 -0.000002098 0.000003953 22 6 0.000000545 -0.000002696 -0.000002099 23 6 -0.000000084 0.000000549 -0.000000010 24 6 0.000000156 -0.000000097 -0.000001232 25 6 -0.000000858 0.000000266 0.000005530 26 6 0.000000325 -0.000000893 -0.000001477 27 6 -0.000000109 0.000001663 -0.000000763 28 6 0.000000127 0.000000026 -0.000001291 29 6 -0.000000110 0.000002558 -0.000000335 30 6 0.000000003 0.000001762 -0.000000671 31 6 -0.000000734 0.000002465 -0.000000093 32 1 0.000000466 -0.000001553 -0.000002212 33 1 0.000000068 -0.000001566 0.000001502 34 1 0.000000254 -0.000002758 0.000000946 35 1 0.000000029 0.000002157 -0.000002604 36 1 0.000000176 0.000001464 -0.000003056 37 1 0.000000402 0.000000692 -0.000004300 38 1 -0.000000411 0.000001573 0.000001867 39 1 -0.000000437 0.000002818 0.000000653 40 1 0.000000350 -0.000002109 -0.000000808 41 1 -0.000000498 0.000003218 0.000000537 42 1 0.000000064 -0.000003455 0.000003633 43 1 0.000000672 -0.000003649 -0.000002293 44 1 -0.000000833 0.000000996 0.000006405 45 1 0.000000492 -0.000002216 -0.000001896 46 1 -0.000000248 0.000002275 -0.000000577 47 1 0.000000196 -0.000000658 -0.000001313 48 1 -0.000000521 0.000003860 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000050 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 2.18D-11 DEPred=-3.46D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 6.32D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00023 0.00235 0.00254 0.00351 0.00545 Eigenvalues --- 0.00730 0.00965 0.01384 0.01418 0.01475 Eigenvalues --- 0.01733 0.01785 0.01883 0.02002 0.02019 Eigenvalues --- 0.02081 0.02087 0.02109 0.02115 0.02131 Eigenvalues --- 0.02135 0.02147 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02267 0.02403 Eigenvalues --- 0.02446 0.02636 0.02944 0.03763 0.04607 Eigenvalues --- 0.04780 0.04903 0.05390 0.05506 0.05586 Eigenvalues --- 0.05621 0.05795 0.05864 0.06361 0.07136 Eigenvalues --- 0.07965 0.08309 0.08350 0.09424 0.12625 Eigenvalues --- 0.13984 0.14911 0.15582 0.15977 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16028 0.16060 0.16137 0.16368 0.17125 Eigenvalues --- 0.17969 0.18892 0.19345 0.20096 0.21975 Eigenvalues --- 0.22436 0.22736 0.22985 0.23946 0.23964 Eigenvalues --- 0.24303 0.24578 0.24861 0.24904 0.25006 Eigenvalues --- 0.25096 0.25502 0.25763 0.26098 0.26418 Eigenvalues --- 0.26987 0.28006 0.28611 0.29047 0.30252 Eigenvalues --- 0.31503 0.32013 0.34221 0.34393 0.34454 Eigenvalues --- 0.34543 0.34695 0.34768 0.34895 0.35111 Eigenvalues --- 0.35411 0.35437 0.35451 0.35538 0.35602 Eigenvalues --- 0.35657 0.35666 0.35761 0.35917 0.36085 Eigenvalues --- 0.37423 0.40748 0.41076 0.41534 0.41770 Eigenvalues --- 0.41966 0.42696 0.43986 0.44453 0.45292 Eigenvalues --- 0.45655 0.46141 0.46281 0.46843 0.47106 Eigenvalues --- 0.47219 0.48115 0.48823 0.49414 0.50930 Eigenvalues --- 0.51119 0.53342 0.53690 0.54833 0.59573 Eigenvalues --- 0.62938 0.64329 1.25490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.35930031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95100 0.04900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 0.00000 -0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 -0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 -0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 -0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 0.00000 -0.00000 0.00000 0.00000 2.78602 R34 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 0.00000 0.00000 2.65938 R41 2.65825 0.00000 0.00000 0.00000 0.00000 2.65825 R42 2.04315 -0.00000 -0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 -0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 0.00000 -0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.10121 -0.00000 -0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 -0.00000 -0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79302 0.00000 0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 -0.00000 -0.00000 0.00000 0.00000 1.87057 A10 1.90410 -0.00000 0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 -0.00000 -0.00000 -0.00000 1.93054 A12 1.91937 -0.00000 -0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 -0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 -0.00000 0.00000 0.00000 0.00000 1.97963 A17 1.85178 0.00000 0.00000 0.00000 0.00000 1.85178 A18 1.91831 0.00000 -0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 -0.00000 -0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 -0.00000 -0.00000 -0.00000 -0.00000 1.86911 A21 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A22 1.88922 -0.00000 -0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 0.00000 0.00000 0.00000 1.87314 A24 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A25 1.94223 0.00000 -0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 0.00000 -0.00000 -0.00000 -0.00000 1.90648 A27 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A29 2.02764 0.00000 0.00000 0.00000 0.00000 2.02764 A30 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A31 1.93232 -0.00000 -0.00000 -0.00000 -0.00000 1.93232 A32 1.91794 -0.00000 -0.00000 -0.00000 -0.00000 1.91794 A33 1.89911 0.00000 0.00000 0.00000 0.00000 1.89911 A34 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A35 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A36 1.97866 -0.00000 -0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 -0.00000 -0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 -0.00000 0.00000 0.00000 0.00000 2.08124 A40 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 0.00000 -0.00000 0.00000 0.00000 2.16139 A42 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05935 0.00000 -0.00000 -0.00000 -0.00000 2.05935 A44 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A45 1.99847 0.00000 0.00000 -0.00000 -0.00000 1.99847 A46 2.07719 -0.00000 -0.00000 -0.00000 -0.00000 2.07719 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04639 0.00000 0.00000 -0.00000 -0.00000 2.04639 A49 2.11157 0.00000 0.00000 -0.00000 -0.00000 2.11156 A50 2.12523 -0.00000 -0.00000 0.00000 0.00000 2.12523 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A53 2.09509 0.00000 -0.00000 -0.00000 -0.00000 2.09509 A54 1.92925 0.00000 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2.11150 A73 2.07504 0.00000 0.00000 -0.00000 -0.00000 2.07504 A74 2.09665 0.00000 -0.00000 0.00000 0.00000 2.09665 A75 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09272 A76 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A77 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A78 2.09241 0.00000 -0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A80 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A81 2.08910 0.00000 -0.00000 0.00000 0.00000 2.08910 A82 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A83 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A85 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.11241 0.00000 0.00000 0.00000 0.00000 3.11241 D3 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00337 D4 3.13642 -0.00000 -0.00000 -0.00000 -0.00000 3.13642 D5 -2.79858 0.00000 0.00000 0.00000 0.00000 -2.79857 D6 -0.72103 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.328142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763623 -1.780944 2.572251 2 9 0 -3.577333 -1.136260 1.744352 3 9 0 -7.049922 -1.127324 -1.418403 4 8 0 -0.882376 0.272375 -1.281098 5 7 0 -2.120692 2.064546 0.710538 6 7 0 1.551150 -1.021303 0.240928 7 7 0 -1.798145 2.770291 -0.409778 8 7 0 -3.446257 3.818337 0.732243 9 7 0 8.666407 1.000932 -1.655587 10 6 0 -1.573271 -0.218169 -0.146854 11 6 0 -0.893384 -1.576343 0.259441 12 6 0 -1.441630 0.809754 1.013115 13 6 0 -3.058383 -0.467113 -0.481311 14 6 0 -0.817621 -2.547522 -0.933177 15 6 0 0.479489 -1.402497 0.870241 16 6 0 -3.987396 -0.909364 0.465910 17 6 0 -3.547810 -0.261071 -1.777297 18 6 0 2.665536 -0.992966 1.063000 19 6 0 -5.327075 -1.138768 0.185829 20 6 0 -4.884940 -0.477257 -2.110773 21 6 0 -3.103604 2.706016 1.371654 22 6 0 2.425691 -1.374131 2.362063 23 6 0 -5.752350 -0.912697 -1.117625 24 6 0 3.960447 -0.571715 0.497928 25 6 0 -2.624299 3.807025 -0.350000 26 6 0 5.141008 -0.581985 1.263837 27 6 0 4.030814 -0.145490 -0.840784 28 6 0 6.350713 -0.179133 0.716417 29 6 0 5.235819 0.259326 -1.399614 30 6 0 6.407316 0.245908 -0.623338 31 6 0 7.653026 0.662127 -1.192719 32 1 0 -1.533326 -2.017707 1.027842 33 1 0 -0.382954 1.023818 1.172505 34 1 0 -1.872105 0.422269 1.935386 35 1 0 -0.168158 -2.145918 -1.711965 36 1 0 -1.810510 -2.718555 -1.355968 37 1 0 -0.414845 -3.509298 -0.604626 38 1 0 -1.071414 1.229931 -1.348842 39 1 0 -2.850936 0.070857 -2.537052 40 1 0 -6.007320 -1.479755 0.956464 41 1 0 -5.251114 -0.314266 -3.117756 42 1 0 -3.525266 2.337428 2.295934 43 1 0 3.115133 -1.436412 3.190826 44 1 0 -2.626022 4.575609 -1.110419 45 1 0 5.121404 -0.910290 2.297127 46 1 0 3.125314 -0.135398 -1.435045 47 1 0 7.252964 -0.192654 1.317759 48 1 0 5.276201 0.586571 -2.432782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465974 0.000000 3 F 8.797955 4.697017 0.000000 4 O 4.666233 4.289567 6.325870 0.000000 5 N 5.154904 3.665479 6.246417 2.951596 0.000000 6 N 2.575329 5.345543 8.760311 3.148367 4.819276 7 N 6.014057 4.802804 6.617393 2.799538 1.362799 8 N 7.242973 5.058614 6.486234 4.816729 2.198494 9 N 9.384426 12.885508 15.861548 9.583856 11.094653 10 C 3.911121 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742427 2.980420 6.412291 2.421767 1.458486 13 C 5.065385 2.381311 4.152879 2.433415 2.951112 14 C 3.921224 4.095953 6.410459 2.842017 5.066652 15 C 1.766577 4.158456 7.874366 3.047644 4.336685 16 C 5.269582 1.361634 3.602389 3.753624 3.519739 17 C 6.310074 3.628889 3.625463 2.763208 3.692490 18 C 2.552650 6.281575 10.028237 4.436617 5.690395 19 C 6.572975 2.343202 2.354122 4.888614 4.562612 20 C 7.452287 4.123847 2.364130 4.155818 4.696980 21 C 6.043979 3.889268 6.168657 4.230078 1.347099 22 C 1.723992 6.039408 10.204904 5.189115 5.934782 23 C 7.538364 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660966 11.189694 5.227845 6.631390 25 C 7.158419 5.452582 6.713823 4.049073 2.101093 26 C 4.723447 8.749147 12.494422 6.594527 7.748713 27 C 4.999806 8.096200 11.139136 4.950548 6.718027 28 C 6.101270 10.026905 13.602703 7.517414 8.763495 29 C 6.319728 9.460646 12.363761 6.119357 7.863194 30 C 6.794939 10.354205 13.550467 7.319356 8.821202 31 C 8.222377 11.746555 14.813161 8.544754 10.055582 32 H 2.777990 2.338439 6.099977 3.316537 4.136481 33 H 3.337756 3.898333 7.469182 2.614242 2.077562 34 H 3.493824 2.318040 6.360733 3.368650 2.063764 35 H 4.399538 4.958629 6.962929 2.558103 5.235352 36 H 4.789173 3.903499 5.476071 3.132522 5.219647 37 H 3.803754 4.598949 7.096498 3.870045 5.975559 38 H 5.273301 4.631019 6.426822 0.978386 2.457358 39 H 6.526805 4.507239 4.507604 2.343770 3.880063 40 H 6.967578 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487633 42 H 5.952470 3.517594 6.182556 4.903516 2.135597 43 H 2.455796 6.853574 11.165521 6.236837 6.769224 44 H 8.090582 6.456017 7.224208 4.646209 3.142719 45 H 4.452414 8.719211 12.727664 7.088566 7.988421 46 H 4.933947 7.485704 10.223484 4.031323 6.079791 47 H 6.797644 10.879692 14.592214 8.553015 9.660698 48 H 7.142748 9.939902 12.485981 6.273211 8.171836 6 7 8 9 10 6 N 0.000000 7 N 5.100723 0.000000 8 N 6.974065 2.262496 0.000000 9 N 7.636300 10.685949 12.663180 0.000000 10 C 3.249216 3.008419 4.535886 10.421779 0.000000 11 C 2.506823 4.489952 5.986925 10.084607 1.572247 12 C 3.592461 2.448557 3.626153 10.456143 1.555468 13 C 4.698569 3.474781 4.470821 11.874543 1.542528 14 C 3.052694 5.432726 7.085726 10.151856 2.572003 15 C 1.299923 4.923233 6.533578 8.898421 2.578942 16 C 5.544244 4.370298 4.766017 12.971843 2.584807 17 C 5.536297 3.757738 4.790582 12.279844 2.561053 18 C 1.385085 6.021264 7.785374 6.883081 4.475661 19 C 6.879448 5.299890 5.330002 14.275386 3.879333 20 C 6.873845 4.792521 5.348334 13.639327 3.858919 21 C 6.069447 2.209493 1.327974 12.272109 3.632994 22 C 2.321319 6.534533 8.006111 7.792879 4.860310 23 C 7.429574 5.449879 5.578777 14.555134 4.346201 24 C 2.464323 6.719696 8.613172 5.408965 5.582363 25 C 6.410641 1.326998 1.359041 11.707209 4.165106 26 C 3.758513 7.886100 9.663672 4.843253 6.870513 27 C 2.843569 6.531792 8.607725 4.844265 5.647353 28 C 4.896033 8.739067 10.581146 3.518720 7.970965 29 C 4.231806 7.534014 9.622361 3.519152 6.939821 30 C 5.092655 8.587649 10.568480 2.595975 8.008257 31 C 6.490160 9.715039 11.698771 1.164464 9.327021 32 H 3.335573 5.006177 6.148666 10.970302 2.149383 33 H 2.964981 2.748919 4.169772 9.481010 2.167970 34 H 4.083352 3.319408 3.931766 11.148550 2.198906 35 H 2.834532 5.340567 7.231350 9.378453 2.853092 36 H 4.090415 5.569816 7.054590 11.121606 2.787502 37 H 3.281801 6.433096 8.041823 10.193912 3.518954 38 H 3.804375 1.944912 4.082969 9.745342 1.947724 39 H 5.318679 3.594524 5.008623 11.588408 2.725621 40 H 7.606092 6.135688 5.888896 15.109430 4.740221 41 H 7.619151 5.363826 5.929452 14.055785 4.728850 42 H 6.424494 3.239012 2.155101 12.885559 4.038387 43 H 3.364558 7.402769 8.758359 7.761766 5.882631 44 H 7.113391 2.106052 2.154450 11.857254 5.001705 45 H 4.121527 8.291813 9.910277 5.643028 7.160359 46 H 2.464084 5.808153 7.969612 5.660706 4.872678 47 H 5.861476 9.679152 11.441337 3.501893 8.946964 48 H 4.859012 7.675125 9.825629 3.502745 7.265559 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539892 3.930489 3.090842 0.000000 15 C 1.512640 2.933457 3.901048 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832555 4.512176 17 C 3.595027 3.656372 1.400562 3.659827 4.952924 18 C 3.694854 4.485655 5.951863 4.305084 2.232414 19 C 4.455839 4.424683 2.458283 4.855094 5.852705 20 C 4.770579 4.824050 2.447767 4.713366 6.206418 21 C 4.945775 2.546864 3.674816 6.175567 5.474473 22 C 3.934230 4.641680 6.243599 4.770170 2.452354 23 C 5.093749 5.107758 2.803729 5.201752 6.559522 24 C 4.962442 5.599671 7.087582 5.364868 3.598038 25 C 5.687542 3.498631 4.298131 6.632077 6.185597 26 C 6.197697 6.732825 8.383839 6.647967 4.749517 27 C 5.244575 5.856371 7.105588 5.411619 4.137581 28 C 7.391750 7.860442 9.489393 7.727576 5.999295 29 C 6.609787 7.121276 8.376443 6.688804 5.525990 30 C 7.576287 8.037529 9.493579 7.752353 6.331441 31 C 8.953248 9.359502 10.794238 9.062068 7.744553 32 H 1.093054 2.828987 2.647203 2.153725 2.110628 33 H 2.802689 1.091799 3.480791 4.168609 2.592716 34 H 2.785882 1.089053 2.835257 4.261484 3.161377 35 H 2.176422 4.217083 3.561783 1.090688 2.764039 36 H 2.180668 4.265863 2.718677 1.092627 3.454288 37 H 2.170697 4.724996 4.032170 1.093246 2.722807 38 H 3.239359 2.427436 2.753291 3.808719 3.776150 39 H 3.790205 3.890475 2.135068 3.682757 4.987199 40 H 5.162122 5.107894 3.433492 5.625286 6.487842 41 H 5.655803 5.730592 3.432532 5.423623 7.065988 42 H 5.137286 2.884606 3.974484 6.451452 5.661953 43 H 4.967978 5.527366 7.248202 5.805903 3.511820 44 H 6.536442 4.482616 5.100172 7.351240 7.021750 45 H 6.385410 6.905118 8.650147 6.956105 4.881151 46 H 4.593207 5.267237 6.265601 4.649403 3.730988 47 H 8.330523 8.757488 10.470714 8.703243 6.895212 48 H 7.070365 7.553362 8.624604 7.014701 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680195 6.870854 0.000000 19 C 1.387736 2.791057 8.041922 0.000000 20 C 2.762535 1.394941 8.206612 2.430527 0.000000 21 C 3.830461 4.349347 6.860082 4.596995 5.043182 22 C 6.703662 7.352273 1.374909 8.055853 8.617191 23 C 2.371214 2.391606 8.696112 1.389589 1.388651 24 C 7.955076 7.851565 1.474298 9.310049 9.222533 25 C 4.976752 4.409020 7.281404 5.661535 5.154211 26 C 9.169058 9.211246 2.517380 10.538162 10.579159 27 C 8.159819 7.637144 2.491304 9.466289 9.011860 28 C 10.366894 10.208138 3.789852 11.729158 11.589728 29 C 9.482284 8.807134 3.773468 10.772327 10.172418 30 C 10.515282 10.034600 4.287128 11.843480 11.412734 31 C 11.862549 11.254011 5.718624 13.176746 12.623059 32 H 2.750754 3.874626 4.322242 3.984225 4.843265 33 H 4.150719 4.513158 3.656870 5.485858 5.770704 34 H 2.899494 4.130249 4.832611 4.175477 5.124230 35 H 4.567142 3.870266 4.130321 5.588416 5.019114 36 H 3.366192 3.038907 5.372527 4.151999 3.878824 37 H 4.546298 4.662790 4.312963 5.511282 5.607451 38 H 4.046338 2.922191 4.972228 5.106525 4.247118 39 H 3.357105 1.083068 6.672598 3.874085 2.149259 40 H 2.155477 3.873994 8.687159 1.082998 3.416531 41 H 3.846269 2.168157 8.978458 3.405766 1.083819 42 H 3.755557 4.831555 7.137064 4.447808 5.402799 43 H 7.625540 8.393955 2.219555 8.966017 9.645108 44 H 5.867119 4.968691 7.983318 6.452135 5.624489 45 H 9.291049 9.600921 2.749762 10.662105 10.942761 46 H 7.402925 6.683077 2.680868 8.664691 8.045971 47 H 11.295353 11.235692 4.663678 12.666245 12.616043 48 H 9.821124 8.888832 4.640152 11.057277 10.221752 21 22 23 24 25 21 C 0.000000 22 C 6.942739 0.000000 23 C 5.129078 8.899522 0.000000 24 C 7.836309 2.544473 9.852142 0.000000 25 C 2.099058 7.726711 5.713994 7.953064 0.000000 26 C 8.876723 3.034228 11.155535 1.407283 9.064650 27 C 7.995367 3.787375 9.817104 1.406688 7.755886 28 C 9.906439 4.420630 12.263195 2.432125 9.878135 29 C 9.122073 4.971440 11.054095 2.432667 8.687308 30 C 10.024457 5.233592 12.224736 2.812990 9.712175 31 C 11.245381 6.641374 13.497771 4.244502 10.780722 32 H 4.989744 4.227074 4.860477 5.705545 6.084092 33 H 3.204901 3.879909 6.150219 4.676100 3.884314 34 H 2.655162 4.677623 5.114618 6.088756 4.152753 35 H 6.454984 4.890952 5.749545 4.940357 6.582181 36 H 6.207897 5.794534 4.342353 6.430380 6.652625 37 H 7.054448 4.629128 5.957723 5.384069 7.646902 38 H 3.702664 5.725530 5.153200 5.654743 3.170260 39 H 4.720793 7.343848 3.376441 7.484580 4.335149 40 H 5.111225 8.550002 2.165274 10.019539 6.411062 41 H 5.821400 9.491315 2.147063 9.899107 5.616553 42 H 1.080717 7.013839 5.213022 8.229935 3.157914 43 H 7.690370 1.079841 9.872652 2.951941 8.542374 44 H 3.143907 8.542678 6.316287 8.512538 1.081186 45 H 9.032438 2.736098 11.397326 2.167849 9.447553 46 H 7.399367 4.054869 8.917279 2.150396 7.055358 47 H 10.754706 5.078289 13.250952 3.414158 10.786063 48 H 9.443883 5.912723 11.207425 3.414952 8.782210 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727804 2.459378 2.459257 1.431512 32 H 6.831086 6.160895 8.101569 7.543127 8.420461 33 H 5.753355 4.990186 6.855463 6.226625 7.066680 34 H 7.116407 6.547818 8.334405 7.853111 8.667582 35 H 6.283990 4.732022 7.229175 5.923321 7.081159 36 H 7.729935 6.403681 8.794828 7.649864 8.766838 37 H 6.551932 5.579862 7.655582 6.838461 7.787414 38 H 6.978777 5.308733 7.831905 6.381681 7.577999 39 H 8.873789 7.091023 9.763089 8.168531 9.455590 40 H 11.188641 10.284673 12.428604 11.618248 12.633166 41 H 11.281234 9.558623 12.219719 10.642218 11.935448 42 H 9.202853 8.549750 10.313240 9.733047 10.561856 43 H 2.923612 4.331147 4.262913 5.333383 5.311922 44 H 9.621051 8.165473 10.321176 8.973432 10.029196 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823517 0.000000 33 H 8.384633 3.255021 0.000000 34 H 10.028494 2.625242 1.778038 0.000000 35 H 8.326203 3.063767 4.291099 4.775164 0.000000 36 H 10.050580 2.500114 4.736712 4.549899 1.775377 37 H 9.101494 2.478063 4.869122 4.902294 1.773658 38 H 8.744292 4.050820 2.621765 3.475568 3.513415 39 H 10.606133 4.336665 4.556302 4.591765 3.576612 40 H 13.993273 4.506784 6.160198 4.655748 6.454463 41 H 13.083423 5.823199 6.625390 6.123270 5.582798 42 H 11.829267 4.954098 3.586334 2.555537 6.887221 43 H 6.649196 5.159901 4.728949 5.468396 5.943127 44 H 10.999134 7.016977 4.781038 5.205339 7.182052 45 H 4.589187 6.864611 5.941675 7.128515 6.751227 46 H 4.603797 5.595698 4.522283 6.053511 3.868570 47 H 2.682014 8.978517 7.733572 9.166595 8.250304 48 H 2.681933 8.070183 6.724233 8.378912 6.134095 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017070 4.842028 0.000000 39 H 3.202852 4.741974 2.433515 0.000000 40 H 4.949261 6.150757 6.084406 4.956996 0.000000 41 H 4.552171 6.317718 4.794110 2.499279 4.304588 42 H 6.468365 7.229950 4.531261 5.380504 4.746121 43 H 6.824894 5.582388 6.726451 8.406808 9.392198 44 H 7.343717 8.397074 3.696919 4.730609 7.236893 45 H 8.041539 6.769421 7.498309 9.374974 11.223642 46 H 5.571473 4.960396 4.414078 6.080504 9.535807 47 H 9.781387 8.572688 8.856059 10.817476 13.327501 48 H 7.893342 7.246124 6.471558 8.144151 11.961377 41 42 43 44 45 41 H 0.000000 42 H 6.270413 0.000000 43 H 10.538098 7.690097 0.000000 44 H 5.901812 4.173888 9.359806 0.000000 45 H 11.716029 9.236480 2.258456 10.086083 0.000000 46 H 8.545646 8.016564 4.805354 7.441562 4.302783 47 H 13.268027 11.114332 4.709242 11.235067 2.453103 48 H 10.587968 10.143573 6.355128 8.950207 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690522 0.0620946 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3623106334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2158 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3140 1958. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000553 -0.000003262 -0.000002427 2 9 0.000000481 -0.000002801 -0.000000567 3 9 0.000000093 0.000000797 -0.000000119 4 8 -0.000000264 0.000001563 0.000000701 5 7 -0.000000048 -0.000001148 0.000002769 6 7 0.000000077 -0.000000223 -0.000001375 7 7 -0.000000557 0.000000393 0.000004141 8 7 -0.000000556 -0.000001380 0.000005587 9 7 -0.000000544 0.000003306 0.000000030 10 6 0.000000035 -0.000000008 0.000000074 11 6 0.000000463 -0.000000613 -0.000001723 12 6 0.000000043 -0.000001535 0.000001407 13 6 0.000000201 0.000000226 -0.000000092 14 6 0.000000218 0.000001111 -0.000002969 15 6 0.000000327 -0.000000937 -0.000001674 16 6 0.000000045 -0.000001212 -0.000000380 17 6 -0.000000392 0.000001769 0.000000247 18 6 0.000000223 -0.000000970 -0.000001849 19 6 0.000000080 -0.000001046 -0.000000540 20 6 -0.000000311 0.000001943 0.000000433 21 6 -0.000000262 -0.000002262 0.000004274 22 6 0.000000638 -0.000002599 -0.000001932 23 6 -0.000000121 0.000000593 -0.000000257 24 6 0.000000175 -0.000000050 -0.000001288 25 6 -0.000000407 -0.000000217 0.000005265 26 6 0.000000258 -0.000000895 -0.000001459 27 6 -0.000000139 0.000001644 -0.000000705 28 6 0.000000138 -0.000000000 -0.000001125 29 6 -0.000000390 0.000002510 -0.000000408 30 6 -0.000000232 0.000001677 -0.000000579 31 6 0.000000016 0.000002730 -0.000000410 32 1 0.000000447 -0.000001560 -0.000002202 33 1 0.000000005 -0.000001607 0.000001459 34 1 0.000000227 -0.000002757 0.000000999 35 1 0.000000006 0.000002137 -0.000002598 36 1 0.000000150 0.000001441 -0.000003090 37 1 0.000000399 0.000000688 -0.000004324 38 1 -0.000000461 0.000001530 0.000001851 39 1 -0.000000440 0.000002834 0.000000687 40 1 0.000000359 -0.000002120 -0.000000794 41 1 -0.000000440 0.000003209 0.000000623 42 1 -0.000000014 -0.000003500 0.000003772 43 1 0.000000779 -0.000003665 -0.000002147 44 1 -0.000000880 0.000001054 0.000006419 45 1 0.000000471 -0.000002244 -0.000001844 46 1 -0.000000223 0.000002256 -0.000000555 47 1 0.000000251 -0.000000654 -0.000001306 48 1 -0.000000478 0.000003853 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006419 RMS 0.000001751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000057 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= 3.59D-11 DEPred=-6.33D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00225 0.00253 0.00319 0.00529 Eigenvalues --- 0.00729 0.00963 0.01377 0.01419 0.01479 Eigenvalues --- 0.01747 0.01765 0.01908 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02394 Eigenvalues --- 0.02445 0.02604 0.02933 0.03758 0.04711 Eigenvalues --- 0.04809 0.04899 0.05369 0.05507 0.05616 Eigenvalues --- 0.05654 0.05813 0.05850 0.06391 0.07135 Eigenvalues --- 0.07766 0.08349 0.08360 0.09427 0.12619 Eigenvalues --- 0.13912 0.14801 0.15642 0.15977 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16018 Eigenvalues --- 0.16028 0.16061 0.16140 0.16408 0.17133 Eigenvalues --- 0.17979 0.18961 0.19242 0.20109 0.21993 Eigenvalues --- 0.22447 0.22790 0.23040 0.23963 0.24005 Eigenvalues --- 0.24306 0.24552 0.24856 0.24883 0.25004 Eigenvalues --- 0.25097 0.25502 0.25763 0.26082 0.26369 Eigenvalues --- 0.27018 0.28016 0.28655 0.29126 0.30486 Eigenvalues --- 0.31488 0.31949 0.32866 0.34236 0.34421 Eigenvalues --- 0.34540 0.34647 0.34694 0.34817 0.35108 Eigenvalues --- 0.35381 0.35435 0.35454 0.35515 0.35555 Eigenvalues --- 0.35643 0.35668 0.35688 0.35938 0.36078 Eigenvalues --- 0.36166 0.40722 0.41081 0.41474 0.41869 Eigenvalues --- 0.41952 0.42731 0.43846 0.44464 0.45182 Eigenvalues --- 0.45669 0.46129 0.46203 0.46877 0.47110 Eigenvalues --- 0.47189 0.48126 0.48747 0.49376 0.50880 Eigenvalues --- 0.51259 0.53420 0.53713 0.54779 0.58785 Eigenvalues --- 0.62714 0.63052 1.25382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.67573297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44716 0.55284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 0.00000 0.00000 2.57311 R4 2.54954 -0.00000 -0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 0.00000 -0.00000 0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 -0.00000 -0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 -0.00000 -0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 -0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00000 -0.00000 0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59820 0.00000 0.00000 -0.00000 0.00000 2.59820 R33 2.78602 -0.00000 -0.00000 0.00000 0.00000 2.78602 R34 2.62594 -0.00000 -0.00000 0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 -0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 -0.00000 0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 0.00000 0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 0.00000 0.00000 -0.00000 0.00000 2.70517 A1 1.55784 -0.00000 0.00000 0.00000 0.00000 1.55784 A2 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90661 0.00000 0.00000 -0.00000 0.00000 1.90661 A5 2.27521 -0.00000 -0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 -0.00000 0.00000 0.00000 0.00000 1.79302 A9 1.87057 0.00000 -0.00000 0.00000 -0.00000 1.87057 A10 1.90410 -0.00000 -0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 -0.00000 0.00000 1.93054 A12 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A15 1.94544 0.00000 0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 -0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 -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 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.191259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780919 2.572258 2 9 0 -3.577338 -1.136267 1.744346 3 9 0 -7.049914 -1.127333 -1.418422 4 8 0 -0.882374 0.272387 -1.281088 5 7 0 -2.120705 2.064547 0.710549 6 7 0 1.551153 -1.021300 0.240929 7 7 0 -1.798157 2.770297 -0.409763 8 7 0 -3.446282 3.818329 0.732254 9 7 0 8.666417 1.000897 -1.655602 10 6 0 -1.573272 -0.218163 -0.146848 11 6 0 -0.893381 -1.576336 0.259445 12 6 0 -1.441639 0.809757 1.013124 13 6 0 -3.058381 -0.467111 -0.481312 14 6 0 -0.817615 -2.547513 -0.933174 15 6 0 0.479492 -1.402487 0.870245 16 6 0 -3.987396 -0.909368 0.465904 17 6 0 -3.547804 -0.261065 -1.777299 18 6 0 2.665539 -0.992957 1.063002 19 6 0 -5.327073 -1.138776 0.185816 20 6 0 -4.884932 -0.477255 -2.110781 21 6 0 -3.103624 2.706009 1.371663 22 6 0 2.425693 -1.374109 2.362067 23 6 0 -5.752344 -0.912702 -1.117638 24 6 0 3.960451 -0.571714 0.497926 25 6 0 -2.624319 3.807025 -0.349986 26 6 0 5.141012 -0.581981 1.263835 27 6 0 4.030820 -0.145502 -0.840791 28 6 0 6.350718 -0.179138 0.716412 29 6 0 5.235827 0.259305 -1.399623 30 6 0 6.407323 0.245891 -0.623347 31 6 0 7.653035 0.662100 -1.192732 32 1 0 -1.533322 -2.017703 1.027845 33 1 0 -0.382963 1.023825 1.172518 34 1 0 -1.872114 0.422268 1.935393 35 1 0 -0.168154 -2.145905 -1.711963 36 1 0 -1.810503 -2.718548 -1.355966 37 1 0 -0.414836 -3.509288 -0.604625 38 1 0 -1.071418 1.229943 -1.348830 39 1 0 -2.850928 0.070868 -2.537050 40 1 0 -6.007320 -1.479769 0.956447 41 1 0 -5.251103 -0.314262 -3.117765 42 1 0 -3.525287 2.337416 2.295941 43 1 0 3.115133 -1.436384 3.190832 44 1 0 -2.626044 4.575612 -1.110403 45 1 0 5.121406 -0.910277 2.297128 46 1 0 3.125320 -0.135413 -1.435052 47 1 0 7.252968 -0.192655 1.317754 48 1 0 5.276210 0.586540 -2.432795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797958 4.697017 0.000000 4 O 4.666225 4.289567 6.325869 0.000000 5 N 5.154893 3.665478 6.246416 2.951596 0.000000 6 N 2.575329 5.345549 8.760311 3.148368 4.819288 7 N 6.014045 4.802803 6.617390 2.799539 1.362799 8 N 7.242962 5.058609 6.486227 4.816728 2.198494 9 N 9.384426 12.885521 15.861547 9.583861 11.094684 10 C 3.911116 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742417 2.980421 6.412292 2.421766 1.458486 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921229 4.095949 6.410454 2.842020 5.066653 15 C 1.766576 4.158460 7.874367 3.047641 4.336686 16 C 5.269584 1.361634 3.602389 3.753624 3.519738 17 C 6.310073 3.628889 3.625463 2.763207 3.692489 18 C 2.552650 6.281582 10.028237 4.436613 5.690403 19 C 6.572978 2.343202 2.354122 4.888613 4.562611 20 C 7.452287 4.123847 2.364130 4.155818 4.696979 21 C 6.043969 3.889265 6.168654 4.230077 1.347099 22 C 1.723992 6.039414 10.204907 5.189108 5.934779 23 C 7.538366 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660975 11.189693 5.227844 6.631406 25 C 7.158407 5.452579 6.713817 4.049073 2.101093 26 C 4.723447 8.749157 12.494422 6.594525 7.748727 27 C 4.999806 8.096210 11.139134 4.950552 6.718053 28 C 6.101270 10.026916 13.602703 7.517413 8.763513 29 C 6.319728 9.460657 12.363759 6.119363 7.863224 30 C 6.794939 10.354216 13.550466 7.319359 8.821228 31 C 8.222377 11.746566 14.813160 8.544758 10.055612 32 H 2.777992 2.338440 6.099981 3.316537 4.136479 33 H 3.337742 3.898334 7.469182 2.614240 2.077562 34 H 3.493815 2.318042 6.360735 3.368649 2.063764 35 H 4.399543 4.958626 6.962921 2.558105 5.235353 36 H 4.789177 3.903492 5.476065 3.132527 5.219647 37 H 3.803763 4.598947 7.096495 3.870047 5.975560 38 H 5.273292 4.631018 6.426819 0.978386 2.457359 39 H 6.526801 4.507239 4.507604 2.343770 3.880062 40 H 6.967583 2.577517 2.617483 5.860178 5.265778 41 H 8.408589 5.207428 2.604721 4.775283 5.487632 42 H 5.952461 3.517590 6.182554 4.903515 2.135597 43 H 2.455797 6.853580 11.165524 6.236829 6.769219 44 H 8.090570 6.456014 7.224201 4.646209 3.142719 45 H 4.452413 8.719219 12.727665 7.088561 7.988428 46 H 4.933947 7.485713 10.223481 4.031330 6.079820 47 H 6.797644 10.879702 14.592214 8.553014 9.660715 48 H 7.142748 9.939913 12.485978 6.273219 8.171870 6 7 8 9 10 6 N 0.000000 7 N 5.100734 0.000000 8 N 6.974078 2.262496 0.000000 9 N 7.636301 10.685981 12.663224 0.000000 10 C 3.249220 3.008419 4.535885 10.421788 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592472 2.448557 3.626153 10.456167 1.555468 13 C 4.698571 3.474779 4.470817 11.874548 1.542528 14 C 3.052689 5.432727 7.085724 10.151846 2.572003 15 C 1.299923 4.923233 6.533579 8.898421 2.578942 16 C 5.544247 4.370297 4.766012 12.971850 2.584807 17 C 5.536296 3.757735 4.790577 12.279843 2.561053 18 C 1.385085 6.021271 7.785385 6.883081 4.475663 19 C 6.879450 5.299888 5.329997 14.275391 3.879333 20 C 6.873843 4.792518 5.348327 13.639325 3.858919 21 C 6.069460 2.209493 1.327974 12.272148 3.632993 22 C 2.321319 6.534528 8.006109 7.792879 4.860307 23 C 7.429574 5.449877 5.578771 14.555134 4.346201 24 C 2.464323 6.719710 8.613192 5.408965 5.582367 25 C 6.410653 1.326997 1.359042 11.707250 4.165105 26 C 3.758513 7.886112 9.663691 4.843253 6.870516 27 C 2.843569 6.531818 8.607757 4.844265 5.647360 28 C 4.896033 8.739085 10.581172 3.518720 7.970970 29 C 4.231806 7.534045 9.622399 3.519152 6.939830 30 C 5.092655 8.587675 10.568515 2.595976 8.008264 31 C 6.490160 9.715069 11.698811 1.164464 9.327029 32 H 3.335573 5.006176 6.148663 10.970302 2.149383 33 H 2.964995 2.748919 4.169773 9.481037 2.167970 34 H 4.083363 3.319408 3.931765 11.148573 2.198906 35 H 2.834527 5.340569 7.231349 9.378443 2.853091 36 H 4.090411 5.569818 7.054587 11.121597 2.787503 37 H 3.281792 6.433097 8.041821 10.193894 3.518955 38 H 3.804380 1.944913 4.082969 9.745358 1.947724 39 H 5.318677 3.594522 5.008619 11.588405 2.725621 40 H 7.606095 6.135686 5.888890 15.109436 4.740221 41 H 7.619148 5.363823 5.929446 14.055778 4.728850 42 H 6.424507 3.239012 2.155101 12.885597 4.038386 43 H 3.364558 7.402761 8.758355 7.761766 5.882628 44 H 7.113402 2.106052 2.154450 11.857297 5.001704 45 H 4.121527 8.291818 9.910288 5.643028 7.160360 46 H 2.464084 5.808184 7.969645 5.660706 4.872687 47 H 5.861476 9.679167 11.441362 3.501893 8.946967 48 H 4.859012 7.675163 9.825673 3.502745 7.265569 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545110 0.000000 14 C 1.539891 3.930490 3.090839 0.000000 15 C 1.512640 2.933459 3.901049 2.499178 0.000000 16 C 3.171814 3.120212 1.398527 3.832552 4.512178 17 C 3.595028 3.656372 1.400562 3.659826 4.952923 18 C 3.694854 4.485663 5.951864 4.305081 2.232414 19 C 4.455839 4.424683 2.458284 4.855090 5.852707 20 C 4.770580 4.824050 2.447767 4.713364 6.206417 21 C 4.945774 2.546864 3.674813 6.175565 5.474475 22 C 3.934230 4.641678 6.243598 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201748 6.559523 24 C 4.962442 5.599684 7.087585 5.364862 3.598038 25 C 5.687542 3.498631 4.298127 6.632077 6.185598 26 C 6.197697 6.732836 8.383840 6.647962 4.749517 27 C 5.244575 5.856392 7.105592 5.411609 4.137582 28 C 7.391749 7.860456 9.489395 7.727570 5.999295 29 C 6.609786 7.121298 8.376447 6.688793 5.525991 30 C 7.576287 8.037549 9.493583 7.752344 6.331441 31 C 8.953248 9.359524 10.794243 9.062058 7.744554 32 H 1.093054 2.828985 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168611 2.592717 34 H 2.785882 1.089053 2.835258 4.261484 3.161380 35 H 2.176422 4.217085 3.561778 1.090688 2.764039 36 H 2.180668 4.265863 2.718675 1.092627 3.454288 37 H 2.170697 4.724997 4.032169 1.093246 2.722807 38 H 3.239360 2.427437 2.753289 3.808721 3.776149 39 H 3.790205 3.890475 2.135069 3.682757 4.987197 40 H 5.162122 5.107895 3.433492 5.625281 6.487845 41 H 5.655803 5.730591 3.432532 5.423621 7.065987 42 H 5.137285 2.884605 3.974481 6.451450 5.661955 43 H 4.967978 5.527362 7.248201 5.805906 3.511820 44 H 6.536442 4.482616 5.100169 7.351240 7.021750 45 H 6.385409 6.905124 8.650147 6.956103 4.881151 46 H 4.593206 5.267260 6.265605 4.649392 3.730989 47 H 8.330523 8.757501 10.470716 8.703238 6.895212 48 H 7.070364 7.553388 8.624609 7.014688 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680199 6.870852 0.000000 19 C 1.387736 2.791057 8.041925 0.000000 20 C 2.762535 1.394941 8.206611 2.430527 0.000000 21 C 3.830457 4.349344 6.860092 4.596992 5.043178 22 C 6.703666 7.352271 1.374909 8.055857 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955081 7.851563 1.474298 9.310053 9.222531 25 C 4.976748 4.409015 7.281412 5.661530 5.154205 26 C 9.169063 9.211243 2.517380 10.538166 10.579157 27 C 8.159824 7.637143 2.491304 9.466292 9.011857 28 C 10.366899 10.208136 3.789851 11.729162 11.589725 29 C 9.482290 8.807133 3.773468 10.772331 10.172415 30 C 10.515288 10.034599 4.287128 11.843484 11.412731 31 C 11.862556 11.254010 5.718625 13.176751 12.623057 32 H 2.750757 3.874629 4.322242 3.984228 4.843268 33 H 4.150720 4.513157 3.656879 5.485859 5.770703 34 H 2.899495 4.130250 4.832621 4.175479 5.124231 35 H 4.567137 3.870261 4.130319 5.588409 5.019108 36 H 3.366186 3.038908 5.372524 4.151992 3.878822 37 H 4.546296 4.662790 4.312958 5.511280 5.607450 38 H 4.046337 2.922187 4.972229 5.106523 4.247115 39 H 3.357105 1.083068 6.672594 3.874085 2.149259 40 H 2.155477 3.873994 8.687164 1.082998 3.416531 41 H 3.846269 2.168157 8.978454 3.405766 1.083819 42 H 3.755554 4.831552 7.137075 4.447805 5.402796 43 H 7.625543 8.393952 2.219555 8.966022 9.645106 44 H 5.867114 4.968686 7.983326 6.452130 5.624482 45 H 9.291053 9.600919 2.749762 10.662109 10.942759 46 H 7.402930 6.683077 2.680868 8.664693 8.045969 47 H 11.295359 11.235690 4.663678 12.666250 12.616041 48 H 9.821130 8.888832 4.640152 11.057281 10.221749 21 22 23 24 25 21 C 0.000000 22 C 6.942738 0.000000 23 C 5.129075 8.899524 0.000000 24 C 7.836328 2.544473 9.852142 0.000000 25 C 2.099059 7.726707 5.713988 7.953082 0.000000 26 C 8.876741 3.034228 11.155536 1.407283 9.064665 27 C 7.995396 3.787375 9.817104 1.406688 7.755916 28 C 9.906463 4.420629 12.263195 2.432124 9.878157 29 C 9.122107 4.971439 11.054094 2.432667 8.687344 30 C 10.024489 5.233591 12.224736 2.812990 9.712207 31 C 11.245417 6.641374 13.497771 4.244502 10.780759 32 H 4.989741 4.227075 4.860480 5.705545 6.084090 33 H 3.204902 3.879905 6.150219 4.676117 3.884315 34 H 2.655161 4.677624 5.114619 6.088771 4.152752 35 H 6.454983 4.890954 5.749537 4.940351 6.582181 36 H 6.207894 5.794536 4.342348 6.430375 6.652624 37 H 7.054447 4.629131 5.957720 5.384059 7.646902 38 H 3.702664 5.725525 5.153197 5.654749 3.170260 39 H 4.720791 7.343844 3.376441 7.484576 4.335144 40 H 5.111222 8.550008 2.165273 10.019544 6.411058 41 H 5.821397 9.491313 2.147063 9.899102 5.616547 42 H 1.080717 7.013840 5.213020 8.229955 3.157914 43 H 7.690367 1.079841 9.872655 2.951941 8.542367 44 H 3.143907 8.542674 6.316280 8.512555 1.081186 45 H 9.032449 2.736097 11.397327 2.167849 9.447561 46 H 7.399397 4.054869 8.917278 2.150396 7.055391 47 H 10.754728 5.078288 13.250953 3.414158 10.786084 48 H 9.443922 5.912723 11.207424 3.414952 8.782253 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727804 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753369 4.990212 6.855481 6.226653 7.066704 34 H 7.116421 6.547838 8.334421 7.853134 8.667603 35 H 6.283986 4.732012 7.229169 5.923310 7.081150 36 H 7.729931 6.403673 8.794822 7.649855 8.766830 37 H 6.551924 5.579846 7.655570 6.838443 7.787398 38 H 6.978780 5.308746 7.831912 6.381697 7.578012 39 H 8.873784 7.091020 9.763084 8.168528 9.455587 40 H 11.188647 10.284677 12.428611 11.618253 12.633172 41 H 11.281229 9.558618 12.219714 10.642212 11.935443 42 H 9.202872 8.549778 10.313264 9.733080 10.561887 43 H 2.923611 4.331147 4.262913 5.333383 5.311922 44 H 9.621066 8.165503 10.321199 8.973470 10.029229 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384660 3.255019 0.000000 34 H 10.028517 2.625240 1.778038 0.000000 35 H 8.326194 3.063767 4.291103 4.775165 0.000000 36 H 10.050571 2.500114 4.736714 4.549898 1.775377 37 H 9.101477 2.478064 4.869124 4.902294 1.773658 38 H 8.744306 4.050821 2.621765 3.475569 3.513417 39 H 10.606130 4.336669 4.556301 4.591765 3.576608 40 H 13.993280 4.506787 6.160199 4.655750 6.454456 41 H 13.083417 5.823202 6.625389 6.123271 5.582791 42 H 11.829302 4.954094 3.586335 2.555536 6.887220 43 H 6.649196 5.159902 4.728942 5.468396 5.943130 44 H 10.999173 7.016976 4.781039 5.205339 7.182053 45 H 4.589187 6.864611 5.941681 7.128524 6.751225 46 H 4.603797 5.595697 4.522312 6.053533 3.868557 47 H 2.682014 8.978516 7.733587 9.166610 8.250299 48 H 2.681933 8.070182 6.724265 8.378937 6.134082 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017074 4.842030 0.000000 39 H 3.202856 4.741976 2.433511 0.000000 40 H 4.949253 6.150754 6.084404 4.956996 0.000000 41 H 4.552170 6.317717 4.794107 2.499278 4.304588 42 H 6.468360 7.229947 4.531261 5.380502 4.746118 43 H 6.824896 5.582393 6.726444 8.406803 9.392205 44 H 7.343717 8.397075 3.696919 4.730604 7.236887 45 H 8.041536 6.769417 7.498308 9.374969 11.223649 46 H 5.571463 4.960377 4.414096 6.080502 9.535811 47 H 9.781382 8.572678 8.856064 10.817472 13.327508 48 H 7.893331 7.246103 6.471578 8.144149 11.961381 41 42 43 44 45 41 H 0.000000 42 H 6.270410 0.000000 43 H 10.538095 7.690096 0.000000 44 H 5.901805 4.173888 9.359798 0.000000 45 H 11.716025 9.236493 2.258456 10.086090 0.000000 46 H 8.545640 8.016593 4.805354 7.441595 4.302783 47 H 13.268022 11.114355 4.709242 11.235088 2.453103 48 H 10.587962 10.143611 6.355128 8.950253 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620944 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3620853424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1481 489. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000651 -0.000003214 -0.000002288 2 9 0.000000453 -0.000002779 -0.000000713 3 9 -0.000000052 0.000000779 -0.000000162 4 8 -0.000000248 0.000001500 0.000000605 5 7 -0.000000166 -0.000001223 0.000003061 6 7 0.000000176 -0.000000102 -0.000001412 7 7 -0.000000504 0.000000279 0.000003956 8 7 -0.000000474 -0.000001425 0.000005589 9 7 -0.000000516 0.000003326 0.000000025 10 6 0.000000006 -0.000000048 0.000000107 11 6 0.000000272 -0.000000487 -0.000001756 12 6 0.000000039 -0.000001531 0.000001409 13 6 0.000000022 0.000000172 -0.000000000 14 6 0.000000208 0.000001066 -0.000003009 15 6 0.000000368 -0.000001048 -0.000001762 16 6 0.000000175 -0.000001201 -0.000000379 17 6 -0.000000313 0.000001741 0.000000319 18 6 0.000000290 -0.000000984 -0.000001630 19 6 0.000000142 -0.000001034 -0.000000488 20 6 -0.000000283 0.000001972 0.000000339 21 6 -0.000000199 -0.000002234 0.000004120 22 6 0.000000586 -0.000002689 -0.000002041 23 6 -0.000000063 0.000000595 -0.000000145 24 6 0.000000154 -0.000000082 -0.000001263 25 6 -0.000000561 -0.000000021 0.000005415 26 6 0.000000228 -0.000000896 -0.000001460 27 6 -0.000000161 0.000001625 -0.000000695 28 6 0.000000112 -0.000000068 -0.000000988 29 6 -0.000000434 0.000002531 -0.000000479 30 6 -0.000000235 0.000001686 -0.000000577 31 6 0.000000039 0.000002742 -0.000000440 32 1 0.000000438 -0.000001556 -0.000002211 33 1 0.000000023 -0.000001576 0.000001490 34 1 0.000000242 -0.000002768 0.000000969 35 1 0.000000018 0.000002152 -0.000002600 36 1 0.000000158 0.000001456 -0.000003068 37 1 0.000000399 0.000000696 -0.000004307 38 1 -0.000000409 0.000001551 0.000001876 39 1 -0.000000437 0.000002811 0.000000684 40 1 0.000000361 -0.000002113 -0.000000787 41 1 -0.000000470 0.000003212 0.000000584 42 1 0.000000018 -0.000003472 0.000003707 43 1 0.000000723 -0.000003660 -0.000002225 44 1 -0.000000863 0.000001028 0.000006411 45 1 0.000000507 -0.000002216 -0.000001895 46 1 -0.000000208 0.000002278 -0.000000559 47 1 0.000000266 -0.000000649 -0.000001310 48 1 -0.000000477 0.000003879 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000027 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 1.73D-11 DEPred=-7.19D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00237 0.00273 0.00325 0.00534 Eigenvalues --- 0.00733 0.00964 0.01386 0.01419 0.01476 Eigenvalues --- 0.01735 0.01752 0.01892 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02131 Eigenvalues --- 0.02133 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02395 Eigenvalues --- 0.02445 0.02627 0.02919 0.03765 0.04682 Eigenvalues --- 0.04742 0.04878 0.05398 0.05506 0.05602 Eigenvalues --- 0.05625 0.05816 0.05870 0.06403 0.07159 Eigenvalues --- 0.07946 0.08289 0.08350 0.09418 0.12670 Eigenvalues --- 0.13993 0.14800 0.15607 0.15973 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16017 Eigenvalues --- 0.16028 0.16058 0.16133 0.16392 0.17134 Eigenvalues --- 0.17995 0.18744 0.19399 0.20107 0.21965 Eigenvalues --- 0.22439 0.22704 0.23023 0.23950 0.23985 Eigenvalues --- 0.24269 0.24528 0.24839 0.24882 0.24999 Eigenvalues --- 0.25094 0.25496 0.25762 0.26135 0.26334 Eigenvalues --- 0.27138 0.28002 0.28655 0.29039 0.30341 Eigenvalues --- 0.31497 0.31956 0.33929 0.34269 0.34426 Eigenvalues --- 0.34541 0.34677 0.34704 0.34830 0.35108 Eigenvalues --- 0.35385 0.35436 0.35455 0.35533 0.35572 Eigenvalues --- 0.35650 0.35667 0.35731 0.35932 0.36110 Eigenvalues --- 0.36423 0.40802 0.41119 0.41405 0.41880 Eigenvalues --- 0.41952 0.42730 0.43950 0.44328 0.45307 Eigenvalues --- 0.45695 0.46160 0.46237 0.46854 0.47112 Eigenvalues --- 0.47209 0.48124 0.48843 0.49423 0.50814 Eigenvalues --- 0.51129 0.53367 0.53696 0.54823 0.59407 Eigenvalues --- 0.63048 0.63351 1.25353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.29505985D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.01885902D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 0.00000 0.00000 2.57311 R4 2.54954 -0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 0.00000 0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 -0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 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D103 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D104 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D105 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D106 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D108 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D109 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D112 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D113 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.359461D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780926 2.572258 2 9 0 -3.577337 -1.136262 1.744349 3 9 0 -7.049915 -1.127331 -1.418417 4 8 0 -0.882374 0.272381 -1.281090 5 7 0 -2.120701 2.064548 0.710543 6 7 0 1.551152 -1.021301 0.240931 7 7 0 -1.798152 2.770294 -0.409771 8 7 0 -3.446274 3.818332 0.732245 9 7 0 8.666412 1.000912 -1.655599 10 6 0 -1.573271 -0.218165 -0.146849 11 6 0 -0.893383 -1.576339 0.259447 12 6 0 -1.441636 0.809758 1.013121 13 6 0 -3.058381 -0.467112 -0.481311 14 6 0 -0.817617 -2.547518 -0.933171 15 6 0 0.479491 -1.402489 0.870246 16 6 0 -3.987397 -0.909365 0.465907 17 6 0 -3.547805 -0.261070 -1.777299 18 6 0 2.665538 -0.992960 1.063002 19 6 0 -5.327074 -1.138772 0.185820 20 6 0 -4.884933 -0.477258 -2.110780 21 6 0 -3.103618 2.706013 1.371656 22 6 0 2.425693 -1.374116 2.362067 23 6 0 -5.752345 -0.912702 -1.117635 24 6 0 3.960449 -0.571714 0.497927 25 6 0 -2.624312 3.807024 -0.349996 26 6 0 5.141013 -0.581997 1.263831 27 6 0 4.030814 -0.145483 -0.840783 28 6 0 6.350719 -0.179150 0.716409 29 6 0 5.235820 0.259327 -1.399616 30 6 0 6.407320 0.245898 -0.623344 31 6 0 7.653031 0.662112 -1.192729 32 1 0 -1.533324 -2.017703 1.027848 33 1 0 -0.382960 1.023824 1.172514 34 1 0 -1.872112 0.422271 1.935391 35 1 0 -0.168156 -2.145912 -1.711960 36 1 0 -1.810506 -2.718553 -1.355962 37 1 0 -0.414839 -3.509293 -0.604619 38 1 0 -1.071416 1.229937 -1.348835 39 1 0 -2.850929 0.070860 -2.537051 40 1 0 -6.007321 -1.479762 0.956453 41 1 0 -5.251104 -0.314268 -3.117763 42 1 0 -3.525281 2.337423 2.295935 43 1 0 3.115135 -1.436391 3.190831 44 1 0 -2.626035 4.575609 -1.110415 45 1 0 5.121411 -0.910309 2.297119 46 1 0 3.125312 -0.135383 -1.435041 47 1 0 7.252972 -0.192680 1.317747 48 1 0 5.276200 0.586578 -2.432783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465979 0.000000 3 F 8.797959 4.697017 0.000000 4 O 4.666228 4.289568 6.325869 0.000000 5 N 5.154899 3.665478 6.246416 2.951596 0.000000 6 N 2.575329 5.345548 8.760310 3.148366 4.819284 7 N 6.014051 4.802803 6.617391 2.799538 1.362799 8 N 7.242968 5.058610 6.486228 4.816728 2.198494 9 N 9.384426 12.885517 15.861545 9.583857 11.094672 10 C 3.911119 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742423 2.980420 6.412292 2.421766 1.458486 13 C 5.065385 2.381311 4.152879 2.433415 2.951112 14 C 3.921227 4.095951 6.410455 2.842019 5.066652 15 C 1.766576 4.158460 7.874367 3.047641 4.336686 16 C 5.269586 1.361634 3.602389 3.753624 3.519738 17 C 6.310074 3.628890 3.625463 2.763207 3.692490 18 C 2.552650 6.281581 10.028237 4.436613 5.690401 19 C 6.572979 2.343202 2.354122 4.888614 4.562611 20 C 7.452288 4.123847 2.364130 4.155818 4.696980 21 C 6.043975 3.889265 6.168654 4.230077 1.347099 22 C 1.723992 6.039414 10.204907 5.189110 5.934782 23 C 7.538367 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660973 11.189692 5.227842 6.631400 25 C 7.158413 5.452579 6.713818 4.049072 2.101093 26 C 4.723447 8.749157 12.494422 6.594526 7.748730 27 C 4.999806 8.096204 11.139131 4.950545 6.718034 28 C 6.101270 10.026915 13.602703 7.517414 8.763513 29 C 6.319727 9.460651 12.363756 6.119355 7.863204 30 C 6.794939 10.354213 13.550464 7.319356 8.821217 31 C 8.222377 11.746563 14.813159 8.544754 10.055600 32 H 2.777992 2.338440 6.099980 3.316537 4.136480 33 H 3.337748 3.898334 7.469182 2.614240 2.077562 34 H 3.493821 2.318041 6.360735 3.368650 2.063764 35 H 4.399540 4.958627 6.962922 2.558104 5.235353 36 H 4.789175 3.903494 5.476066 3.132526 5.219646 37 H 3.803758 4.598948 7.096495 3.870047 5.975560 38 H 5.273295 4.631018 6.426820 0.978386 2.457358 39 H 6.526802 4.507239 4.507604 2.343770 3.880063 40 H 6.967584 2.577517 2.617483 5.860178 5.265778 41 H 8.408590 5.207428 2.604721 4.775283 5.487633 42 H 5.952467 3.517590 6.182554 4.903516 2.135597 43 H 2.455797 6.853581 11.165524 6.236831 6.769223 44 H 8.090576 6.456014 7.224203 4.646209 3.142719 45 H 4.452413 8.719222 12.727666 7.088566 7.988440 46 H 4.933947 7.485706 10.223477 4.031317 6.079792 47 H 6.797644 10.879703 14.592215 8.553016 9.660720 48 H 7.142748 9.939906 12.485974 6.273208 8.171843 6 7 8 9 10 6 N 0.000000 7 N 5.100729 0.000000 8 N 6.974073 2.262496 0.000000 9 N 7.636301 10.685967 12.663207 0.000000 10 C 3.249218 3.008419 4.535885 10.421784 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592469 2.448557 3.626153 10.456158 1.555468 13 C 4.698570 3.474780 4.470817 11.874545 1.542528 14 C 3.052690 5.432727 7.085724 10.151850 2.572003 15 C 1.299923 4.923233 6.533579 8.898421 2.578942 16 C 5.544246 4.370297 4.766012 12.971847 2.584807 17 C 5.536295 3.757737 4.790578 12.279841 2.561053 18 C 1.385085 6.021269 7.785382 6.883081 4.475662 19 C 6.879450 5.299889 5.329997 14.275389 3.879333 20 C 6.873843 4.792520 5.348329 13.639323 3.858919 21 C 6.069455 2.209493 1.327974 12.272133 3.632993 22 C 2.321319 6.534531 8.006112 7.792879 4.860309 23 C 7.429573 5.449878 5.578772 14.555132 4.346201 24 C 2.464323 6.719704 8.613185 5.408966 5.582365 25 C 6.410648 1.326997 1.359042 11.707233 4.165105 26 C 3.758513 7.886116 9.663694 4.843253 6.870517 27 C 2.843569 6.531797 8.607734 4.844266 5.647353 28 C 4.896033 8.739085 10.581171 3.518721 7.970969 29 C 4.231806 7.534023 9.622375 3.519153 6.939823 30 C 5.092655 8.587663 10.568501 2.595976 8.008261 31 C 6.490161 9.715056 11.698796 1.164463 9.327025 32 H 3.335573 5.006176 6.148664 10.970302 2.149383 33 H 2.964991 2.748919 4.169773 9.481027 2.167970 34 H 4.083360 3.319408 3.931765 11.148565 2.198906 35 H 2.834529 5.340568 7.231348 9.378447 2.853091 36 H 4.090412 5.569818 7.054587 11.121600 2.787503 37 H 3.281795 6.433097 8.041821 10.193901 3.518955 38 H 3.804377 1.944913 4.082969 9.745350 1.947724 39 H 5.318676 3.594524 5.008620 11.588403 2.725621 40 H 7.606094 6.135686 5.888890 15.109434 4.740221 41 H 7.619147 5.363825 5.929448 14.055777 4.728850 42 H 6.424503 3.239012 2.155101 12.885583 4.038386 43 H 3.364558 7.402765 8.758359 7.761766 5.882630 44 H 7.113398 2.106052 2.154450 11.857278 5.001704 45 H 4.121526 8.291830 9.910303 5.643029 7.160364 46 H 2.464084 5.808152 7.969613 5.660707 4.872676 47 H 5.861476 9.679173 11.441368 3.501893 8.946969 48 H 4.859012 7.675132 9.825639 3.502745 7.265560 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542897 2.545111 0.000000 14 C 1.539892 3.930489 3.090840 0.000000 15 C 1.512640 2.933458 3.901049 2.499178 0.000000 16 C 3.171814 3.120212 1.398527 3.832553 4.512178 17 C 3.595027 3.656373 1.400562 3.659825 4.952923 18 C 3.694854 4.485661 5.951863 4.305081 2.232413 19 C 4.455839 4.424683 2.458284 4.855091 5.852707 20 C 4.770579 4.824050 2.447767 4.713364 6.206417 21 C 4.945774 2.546864 3.674813 6.175566 5.474475 22 C 3.934230 4.641680 6.243599 4.770170 2.452354 23 C 5.093749 5.107758 2.803729 5.201748 6.559523 24 C 4.962442 5.599680 7.087583 5.364863 3.598038 25 C 5.687542 3.498631 4.298128 6.632077 6.185597 26 C 6.197696 6.732838 8.383841 6.647959 4.749517 27 C 5.244575 5.856377 7.105586 5.411616 4.137582 28 C 7.391749 7.860456 9.489395 7.727569 5.999295 29 C 6.609787 7.121284 8.376441 6.688800 5.525991 30 C 7.576287 8.037541 9.493580 7.752347 6.331441 31 C 8.953248 9.359516 10.794240 9.062062 7.744554 32 H 1.093054 2.828985 2.647205 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168610 2.592717 34 H 2.785882 1.089053 2.835258 4.261484 3.161379 35 H 2.176422 4.217084 3.561779 1.090688 2.764039 36 H 2.180668 4.265863 2.718675 1.092627 3.454288 37 H 2.170697 4.724996 4.032169 1.093246 2.722807 38 H 3.239359 2.427437 2.753290 3.808721 3.776149 39 H 3.790205 3.890475 2.135068 3.682756 4.987196 40 H 5.162123 5.107895 3.433492 5.625283 6.487845 41 H 5.655803 5.730592 3.432532 5.423620 7.065986 42 H 5.137285 2.884606 3.974482 6.451450 5.661955 43 H 4.967978 5.527365 7.248202 5.805904 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021750 45 H 6.385409 6.905133 8.650150 6.956096 4.881150 46 H 4.593207 5.267238 6.265597 4.649404 3.730989 47 H 8.330522 8.757505 10.470718 8.703235 6.895211 48 H 7.070365 7.553369 8.624601 7.014699 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680198 6.870852 0.000000 19 C 1.387736 2.791057 8.041925 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830458 4.349345 6.860090 4.596992 5.043179 22 C 6.703666 7.352272 1.374909 8.055857 8.617190 23 C 2.371214 2.391606 8.696112 1.389589 1.388651 24 C 7.955079 7.851562 1.474298 9.310051 9.222530 25 C 4.976749 4.409016 7.281409 5.661531 5.154207 26 C 9.169063 9.211245 2.517380 10.538167 10.579157 27 C 8.159820 7.637138 2.491304 9.466288 9.011854 28 C 10.366899 10.208137 3.789851 11.729162 11.589726 29 C 9.482285 8.807129 3.773468 10.772326 10.172411 30 C 10.515286 10.034597 4.287128 11.843482 11.412730 31 C 11.862553 11.254008 5.718625 13.176749 12.623055 32 H 2.750757 3.874628 4.322242 3.984227 4.843267 33 H 4.150720 4.513157 3.656877 5.485859 5.770704 34 H 2.899495 4.130250 4.832619 4.175478 5.124231 35 H 4.567138 3.870262 4.130319 5.588411 5.019108 36 H 3.366187 3.038907 5.372525 4.151994 3.878821 37 H 4.546297 4.662789 4.312959 5.511281 5.607450 38 H 4.046337 2.922188 4.972228 5.106523 4.247116 39 H 3.357105 1.083068 6.672593 3.874085 2.149259 40 H 2.155477 3.873994 8.687163 1.082998 3.416531 41 H 3.846269 2.168157 8.978454 3.405766 1.083819 42 H 3.755554 4.831553 7.137073 4.447805 5.402797 43 H 7.625544 8.393954 2.219555 8.966022 9.645107 44 H 5.867115 4.968688 7.983324 6.452131 5.624484 45 H 9.291056 9.600921 2.749761 10.662111 10.942761 46 H 7.402923 6.683070 2.680868 8.664688 8.045963 47 H 11.295360 11.235691 4.663678 12.666251 12.616042 48 H 9.821123 8.888826 4.640152 11.057275 10.221744 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129076 8.899524 0.000000 24 C 7.836323 2.544473 9.852141 0.000000 25 C 2.099059 7.726710 5.713989 7.953075 0.000000 26 C 8.876744 3.034228 11.155537 1.407283 9.064669 27 C 7.995376 3.787374 9.817101 1.406687 7.755894 28 C 9.906463 4.420629 12.263195 2.432125 9.878157 29 C 9.122086 4.971439 11.054091 2.432667 8.687320 30 C 10.024477 5.233591 12.224734 2.812990 9.712194 31 C 11.245404 6.641375 13.497769 4.244502 10.780744 32 H 4.989741 4.227075 4.860479 5.705545 6.084090 33 H 3.204902 3.879908 6.150220 4.676111 3.884314 34 H 2.655161 4.677626 5.114619 6.088766 4.152752 35 H 6.454983 4.890953 5.749539 4.940352 6.582180 36 H 6.207894 5.794534 4.342349 6.430376 6.652624 37 H 7.054447 4.629129 5.957721 5.384062 7.646901 38 H 3.702664 5.725527 5.153198 5.654745 3.170259 39 H 4.720792 7.343845 3.376441 7.484575 4.335146 40 H 5.111222 8.550008 2.165273 10.019543 6.411058 41 H 5.821398 9.491314 2.147063 9.899101 5.616549 42 H 1.080717 7.013843 5.213020 8.229950 3.157914 43 H 7.690370 1.079841 9.872655 2.951941 8.542371 44 H 3.143907 8.542676 6.316282 8.512549 1.081186 45 H 9.032462 2.736097 11.397329 2.167849 9.447575 46 H 7.399368 4.054868 8.917273 2.150396 7.055357 47 H 10.754733 5.078289 13.250954 3.414158 10.786090 48 H 9.443893 5.912723 11.207419 3.414952 8.782218 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160895 8.101568 7.543126 8.420460 33 H 5.753372 4.990195 6.855480 6.226636 7.066695 34 H 7.116423 6.547825 8.334421 7.853121 8.667596 35 H 6.283983 4.732020 7.229167 5.923317 7.081153 36 H 7.729929 6.403679 8.794821 7.649861 8.766833 37 H 6.551921 5.579858 7.655569 6.838455 7.787404 38 H 6.978782 5.308733 7.831912 6.381683 7.578005 39 H 8.873785 7.091016 9.763085 8.168524 9.455585 40 H 11.188647 10.284674 12.428611 11.618249 12.633169 41 H 11.281230 9.558615 12.219715 10.642209 11.935441 42 H 9.202875 8.549760 10.313264 9.733060 10.561876 43 H 2.923612 4.331146 4.262913 5.333383 5.311922 44 H 9.621070 8.165479 10.321198 8.973444 10.029215 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823517 0.000000 33 H 8.384650 3.255019 0.000000 34 H 10.028509 2.625240 1.778038 0.000000 35 H 8.326197 3.063767 4.291102 4.775165 0.000000 36 H 10.050575 2.500114 4.736713 4.549898 1.775377 37 H 9.101484 2.478063 4.869123 4.902294 1.773658 38 H 8.744299 4.050821 2.621765 3.475569 3.513416 39 H 10.606128 4.336667 4.556301 4.591766 3.576608 40 H 13.993277 4.506787 6.160199 4.655750 6.454458 41 H 13.083416 5.823201 6.625390 6.123271 5.582792 42 H 11.829290 4.954095 3.586335 2.555537 6.887220 43 H 6.649196 5.159902 4.728946 5.468398 5.943128 44 H 10.999156 7.016976 4.781039 5.205339 7.182052 45 H 4.589188 6.864610 5.941692 7.128532 6.751218 46 H 4.603797 5.595698 4.522286 6.053514 3.868571 47 H 2.682015 8.978516 7.733591 9.166613 8.250295 48 H 2.681933 8.070183 6.724243 8.378919 6.134093 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017073 4.842029 0.000000 39 H 3.202854 4.741974 2.433513 0.000000 40 H 4.949255 6.150756 6.084404 4.956996 0.000000 41 H 4.552169 6.317716 4.794108 2.499278 4.304588 42 H 6.468361 7.229948 4.531261 5.380503 4.746118 43 H 6.824895 5.582390 6.726446 8.406804 9.392205 44 H 7.343717 8.397074 3.696919 4.730606 7.236888 45 H 8.041530 6.769407 7.498316 9.374972 11.223651 46 H 5.571473 4.960397 4.414074 6.080495 9.535805 47 H 9.781379 8.572674 8.856067 10.817473 13.327508 48 H 7.893341 7.246121 6.471559 8.144142 11.961376 41 42 43 44 45 41 H 0.000000 42 H 6.270411 0.000000 43 H 10.538096 7.690100 0.000000 44 H 5.901807 4.173888 9.359802 0.000000 45 H 11.716027 9.236506 2.258457 10.086105 0.000000 46 H 8.545636 8.016566 4.805353 7.441560 4.302783 47 H 13.268023 11.114361 4.709242 11.235094 2.453103 48 H 10.587958 10.143584 6.355127 8.950215 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690523 0.0620945 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3621894865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1637 723. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.95D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003199 -0.000002316 2 9 0.000000434 -0.000002768 -0.000000755 3 9 -0.000000069 0.000000779 -0.000000172 4 8 -0.000000278 0.000001515 0.000000663 5 7 -0.000000149 -0.000001191 0.000003028 6 7 0.000000110 -0.000000132 -0.000001391 7 7 -0.000000534 0.000000245 0.000004041 8 7 -0.000000492 -0.000001437 0.000005592 9 7 -0.000000440 0.000003351 -0.000000011 10 6 -0.000000021 -0.000000062 0.000000062 11 6 0.000000323 -0.000000502 -0.000001731 12 6 0.000000046 -0.000001525 0.000001390 13 6 -0.000000007 0.000000154 0.000000040 14 6 0.000000205 0.000001071 -0.000002986 15 6 0.000000333 -0.000001063 -0.000001785 16 6 0.000000201 -0.000001186 -0.000000408 17 6 -0.000000252 0.000001756 0.000000379 18 6 0.000000325 -0.000000976 -0.000001655 19 6 0.000000190 -0.000001029 -0.000000478 20 6 -0.000000290 0.000001980 0.000000303 21 6 -0.000000181 -0.000002244 0.000004110 22 6 0.000000594 -0.000002682 -0.000002014 23 6 -0.000000081 0.000000563 -0.000000090 24 6 0.000000158 -0.000000075 -0.000001256 25 6 -0.000000547 0.000000000 0.000005375 26 6 0.000000289 -0.000000877 -0.000001488 27 6 -0.000000096 0.000001650 -0.000000722 28 6 0.000000137 0.000000021 -0.000001242 29 6 -0.000000211 0.000002525 -0.000000365 30 6 -0.000000180 0.000001694 -0.000000598 31 6 -0.000000346 0.000002610 -0.000000260 32 1 0.000000455 -0.000001548 -0.000002218 33 1 0.000000030 -0.000001580 0.000001488 34 1 0.000000236 -0.000002766 0.000000969 35 1 0.000000018 0.000002146 -0.000002603 36 1 0.000000159 0.000001450 -0.000003076 37 1 0.000000401 0.000000692 -0.000004318 38 1 -0.000000420 0.000001551 0.000001863 39 1 -0.000000438 0.000002829 0.000000668 40 1 0.000000362 -0.000002117 -0.000000796 41 1 -0.000000471 0.000003216 0.000000575 42 1 0.000000018 -0.000003476 0.000003698 43 1 0.000000730 -0.000003658 -0.000002201 44 1 -0.000000867 0.000001036 0.000006418 45 1 0.000000497 -0.000002217 -0.000001865 46 1 -0.000000238 0.000002269 -0.000000570 47 1 0.000000224 -0.000000650 -0.000001314 48 1 -0.000000491 0.000003855 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006418 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 Trust test= 0.00D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00236 0.00297 0.00327 0.00530 Eigenvalues --- 0.00732 0.00965 0.01381 0.01414 0.01476 Eigenvalues --- 0.01743 0.01746 0.01903 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02401 Eigenvalues --- 0.02445 0.02615 0.02929 0.03764 0.04711 Eigenvalues --- 0.04773 0.04892 0.05397 0.05507 0.05616 Eigenvalues --- 0.05636 0.05823 0.05866 0.06421 0.07173 Eigenvalues --- 0.07943 0.08309 0.08354 0.09423 0.12653 Eigenvalues --- 0.14037 0.14894 0.15621 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16028 0.16062 0.16137 0.16413 0.17136 Eigenvalues --- 0.17982 0.18840 0.19401 0.20182 0.21986 Eigenvalues --- 0.22442 0.22753 0.23036 0.23960 0.23995 Eigenvalues --- 0.24292 0.24528 0.24868 0.24906 0.25004 Eigenvalues --- 0.25095 0.25511 0.25763 0.26144 0.26370 Eigenvalues --- 0.27174 0.28007 0.28671 0.29208 0.30439 Eigenvalues --- 0.31568 0.31937 0.33713 0.34274 0.34427 Eigenvalues --- 0.34539 0.34643 0.34701 0.34832 0.35110 Eigenvalues --- 0.35394 0.35435 0.35455 0.35534 0.35592 Eigenvalues --- 0.35656 0.35671 0.35731 0.35933 0.36128 Eigenvalues --- 0.36371 0.40829 0.41071 0.41495 0.41850 Eigenvalues --- 0.41969 0.42719 0.43922 0.44375 0.45269 Eigenvalues --- 0.45676 0.46167 0.46251 0.46892 0.47100 Eigenvalues --- 0.47218 0.48122 0.48863 0.49412 0.50814 Eigenvalues --- 0.51143 0.53367 0.53708 0.54836 0.59375 Eigenvalues --- 0.62683 0.63305 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.75085427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.13752534D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 -0.00000 0.00000 0.00000 0.00000 2.57312 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 0.00000 0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 -0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90661 0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 -0.00000 0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 0.00000 0.00000 0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 -0.00000 0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 0.00000 0.00000 -0.00000 -0.00000 1.87057 A10 1.90410 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93054 A12 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 -0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95459 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 0.00000 0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 0.00000 -0.00000 -0.00000 1.87314 A24 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A25 1.94223 -0.00000 0.00000 0.00000 0.00000 1.94223 A26 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A27 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A28 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A29 2.02764 -0.00000 0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A31 1.93232 0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 0.00000 0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 -0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 0.00000 0.00000 -0.00000 -0.00000 2.08124 A40 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 0.00000 0.00000 0.00000 0.00000 2.16139 A42 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 A44 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A45 1.99847 -0.00000 0.00000 -0.00000 -0.00000 1.99847 A46 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04639 0.00000 0.00000 -0.00000 -0.00000 2.04639 A49 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A50 2.12523 -0.00000 0.00000 0.00000 0.00000 2.12523 A51 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 A52 2.12076 -0.00000 0.00000 -0.00000 -0.00000 2.12076 A53 2.09509 0.00000 0.00000 0.00000 0.00000 2.09509 A54 1.92925 -0.00000 0.00000 0.00000 0.00000 1.92925 A55 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A56 2.21030 0.00000 0.00000 0.00000 0.00000 2.21030 A57 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A58 2.10407 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09261 A78 2.09241 0.00000 0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 0.00000 0.00000 -0.00000 -0.00000 2.09864 A80 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A81 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A82 2.09635 -0.00000 0.00000 0.00000 0.00000 2.09635 A83 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A84 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D1 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.11241 0.00000 0.00000 0.00000 0.00000 3.11241 D3 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D4 3.13641 0.00000 0.00000 0.00001 0.00001 3.13642 D5 -2.79858 0.00000 0.00000 -0.00000 -0.00000 -2.79858 D6 -0.72103 -0.00000 0.00000 -0.00000 -0.00000 -0.72103 D7 1.40335 -0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D9 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D10 -0.98799 -0.00000 0.00000 -0.00000 -0.00000 -0.98799 D11 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0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-6.855018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780907 2.572256 2 9 0 -3.577340 -1.136284 1.744337 3 9 0 -7.049907 -1.127333 -1.418442 4 8 0 -0.882373 0.272408 -1.281076 5 7 0 -2.120718 2.064545 0.710572 6 7 0 1.551157 -1.021296 0.240925 7 7 0 -1.798169 2.770305 -0.409734 8 7 0 -3.446307 3.818317 0.732284 9 7 0 8.666430 1.000856 -1.655619 10 6 0 -1.573272 -0.218155 -0.146843 11 6 0 -0.893379 -1.576330 0.259441 12 6 0 -1.441647 0.809756 1.013139 13 6 0 -3.058380 -0.467105 -0.481313 14 6 0 -0.817611 -2.547499 -0.933185 15 6 0 0.479494 -1.402480 0.870241 16 6 0 -3.987396 -0.909374 0.465895 17 6 0 -3.547800 -0.261049 -1.777300 18 6 0 2.665541 -0.992951 1.062998 19 6 0 -5.327072 -1.138785 0.185801 20 6 0 -4.884926 -0.477240 -2.110789 21 6 0 -3.103645 2.705995 1.371686 22 6 0 2.425694 -1.374098 2.362065 23 6 0 -5.752339 -0.912701 -1.117652 24 6 0 3.960455 -0.571714 0.497922 25 6 0 -2.624338 3.807028 -0.349952 26 6 0 5.141004 -0.581920 1.263850 27 6 0 4.030838 -0.145571 -0.840816 28 6 0 6.350713 -0.179087 0.716423 29 6 0 5.235847 0.259225 -1.399652 30 6 0 6.407332 0.245870 -0.623357 31 6 0 7.653046 0.662069 -1.192745 32 1 0 -1.533318 -2.017703 1.027839 33 1 0 -0.382972 1.023826 1.172536 34 1 0 -1.872122 0.422257 1.935404 35 1 0 -0.168153 -2.145884 -1.711972 36 1 0 -1.810499 -2.718535 -1.355975 37 1 0 -0.414827 -3.509275 -0.604643 38 1 0 -1.071420 1.229963 -1.348811 39 1 0 -2.850923 0.070894 -2.537047 40 1 0 -6.007319 -1.479788 0.956427 41 1 0 -5.251094 -0.314239 -3.117772 42 1 0 -3.525309 2.337391 2.295958 43 1 0 3.115134 -1.436375 3.190830 44 1 0 -2.626064 4.575621 -1.110364 45 1 0 5.121387 -0.910156 2.297162 46 1 0 3.125347 -0.135528 -1.435092 47 1 0 7.252954 -0.192557 1.317781 48 1 0 5.276241 0.586405 -2.432841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666216 4.289567 6.325869 0.000000 5 N 5.154881 3.665478 6.246415 2.951595 0.000000 6 N 2.575329 5.345554 8.760311 3.148368 4.819299 7 N 6.014032 4.802802 6.617388 2.799538 1.362798 8 N 7.242950 5.058606 6.486217 4.816726 2.198494 9 N 9.384427 12.885534 15.861547 9.583869 11.094721 10 C 3.911110 2.904447 5.695357 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742405 2.980421 6.412292 2.421766 1.458486 13 C 5.065380 2.381311 4.152879 2.433414 2.951110 14 C 3.921235 4.095944 6.410449 2.842023 5.066652 15 C 1.766576 4.158463 7.874367 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753623 3.519737 17 C 6.310070 3.628889 3.625463 2.763207 3.692487 18 C 2.552650 6.281587 10.028237 4.436610 5.690409 19 C 6.572979 2.343203 2.354122 4.888613 4.562610 20 C 7.452286 4.123847 2.364130 4.155818 4.696977 21 C 6.043957 3.889262 6.168647 4.230075 1.347099 22 C 1.723992 6.039417 10.204907 5.189100 5.934775 23 C 7.538367 3.601609 1.349157 5.014754 5.039352 24 C 3.998092 7.660982 11.189693 5.227844 6.631421 25 C 7.158394 5.452577 6.713811 4.049071 2.101093 26 C 4.723447 8.749155 12.494418 6.594512 7.748709 27 C 4.999807 8.096228 11.139139 4.950573 6.718114 28 C 6.101270 10.026917 13.602699 7.517405 8.763507 29 C 6.319728 9.460676 12.363763 6.119383 7.863286 30 C 6.794940 10.354227 13.550466 7.319364 8.821257 31 C 8.222378 11.746579 14.813161 8.544765 10.055646 32 H 2.777992 2.338439 6.099984 3.316538 4.136477 33 H 3.337727 3.898335 7.469182 2.614238 2.077562 34 H 3.493805 2.318044 6.360736 3.368649 2.063764 35 H 4.399549 4.958621 6.962912 2.558108 5.235355 36 H 4.789182 3.903483 5.476059 3.132533 5.219646 37 H 3.803773 4.598943 7.096492 3.870049 5.975560 38 H 5.273281 4.631018 6.426819 0.978386 2.457358 39 H 6.526798 4.507239 4.507603 2.343771 3.880060 40 H 6.967586 2.577517 2.617483 5.860178 5.265777 41 H 8.408588 5.207428 2.604721 4.775283 5.487629 42 H 5.952451 3.517586 6.182546 4.903513 2.135597 43 H 2.455796 6.853583 11.165525 6.236821 6.769214 44 H 8.090557 6.456012 7.224194 4.646207 3.142719 45 H 4.452413 8.719210 12.727658 7.088538 7.988379 46 H 4.933948 7.485740 10.223491 4.031371 6.079917 47 H 6.797644 10.879699 14.592208 8.552998 9.660690 48 H 7.142749 9.939938 12.485985 6.273251 8.171960 6 7 8 9 10 6 N 0.000000 7 N 5.100744 0.000000 8 N 6.974090 2.262496 0.000000 9 N 7.636301 10.686020 12.663276 0.000000 10 C 3.249224 3.008419 4.535882 10.421799 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592483 2.448557 3.626153 10.456194 1.555469 13 C 4.698573 3.474777 4.470811 11.874555 1.542527 14 C 3.052685 5.432728 7.085721 10.151835 2.572003 15 C 1.299923 4.923233 6.533581 8.898421 2.578941 16 C 5.544250 4.370296 4.766006 12.971859 2.584807 17 C 5.536295 3.757733 4.790568 12.279846 2.561052 18 C 1.385085 6.021275 7.785394 6.883081 4.475664 19 C 6.879452 5.299887 5.329989 14.275398 3.879332 20 C 6.873842 4.792515 5.348317 13.639325 3.858919 21 C 6.069472 2.209493 1.327974 12.272193 3.632990 22 C 2.321318 6.534521 8.006107 7.792880 4.860304 23 C 7.429574 5.449875 5.578761 14.555136 4.346201 24 C 2.464324 6.719724 8.613212 5.408966 5.582371 25 C 6.410663 1.326997 1.359042 11.707297 4.165104 26 C 3.758515 7.886091 9.663672 4.843253 6.870509 27 C 2.843568 6.531883 8.607830 4.844266 5.647382 28 C 4.896034 8.739075 10.581166 3.518721 7.970966 29 C 4.231805 7.534112 9.622478 3.519153 6.939851 30 C 5.092655 8.587704 10.568554 2.595976 8.008273 31 C 6.490161 9.715104 11.698858 1.164463 9.327039 32 H 3.335572 5.006175 6.148659 10.970301 2.149383 33 H 2.965009 2.748918 4.169775 9.481069 2.167970 34 H 4.083374 3.319408 3.931765 11.148601 2.198907 35 H 2.834525 5.340571 7.231347 9.378433 2.853091 36 H 4.090408 5.569820 7.054582 11.121587 2.787504 37 H 3.281785 6.433098 8.041818 10.193874 3.518955 38 H 3.804384 1.944913 4.082967 9.745376 1.947724 39 H 5.318676 3.594520 5.008611 11.588407 2.725622 40 H 7.606097 6.135685 5.888883 15.109444 4.740221 41 H 7.619146 5.363820 5.929435 14.055775 4.728849 42 H 6.424519 3.239011 2.155101 12.885643 4.038383 43 H 3.364558 7.402754 8.758353 7.761769 5.882625 44 H 7.113412 2.106052 2.154450 11.857347 5.001702 45 H 4.121530 8.291764 9.910231 5.643028 7.160342 46 H 2.464081 5.808291 7.969759 5.660706 4.872724 47 H 5.861477 9.679137 11.441333 3.501893 8.946957 48 H 4.859010 7.675263 9.825788 3.502745 7.265599 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832547 4.512179 17 C 3.595029 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485669 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770580 4.824049 2.447767 4.713361 6.206417 21 C 4.945773 2.546864 3.674808 6.175562 5.474477 22 C 3.934230 4.641674 6.243597 4.770174 2.452353 23 C 5.093750 5.107758 2.803729 5.201743 6.559523 24 C 4.962442 5.599697 7.087587 5.364858 3.598039 25 C 5.687541 3.498631 4.298123 6.632076 6.185598 26 C 6.197698 6.732823 8.383834 6.647974 4.749518 27 C 5.244573 5.856439 7.105606 5.411584 4.137581 28 C 7.391751 7.860452 9.489391 7.727577 5.999296 29 C 6.609785 7.121346 8.376461 6.688770 5.525990 30 C 7.576287 8.037571 9.493588 7.752335 6.331442 31 C 8.953248 9.359550 10.794249 9.062049 7.744554 32 H 1.093054 2.828983 2.647208 2.153725 2.110628 33 H 2.802690 1.091799 3.480790 4.168613 2.592720 34 H 2.785883 1.089053 2.835259 4.261484 3.161383 35 H 2.176422 4.217087 3.561774 1.090688 2.764041 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239360 2.427436 2.753289 3.808724 3.776147 39 H 3.790207 3.890474 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655804 5.730590 3.432532 5.423618 7.065985 42 H 5.137283 2.884605 3.974476 6.451445 5.661958 43 H 4.967977 5.527358 7.248199 5.805908 3.511820 44 H 6.536441 4.482616 5.100165 7.351239 7.021750 45 H 6.385413 6.905087 8.650134 6.956129 4.881153 46 H 4.593203 5.267336 6.265630 4.649348 3.730987 47 H 8.330524 8.757483 10.470707 8.703253 6.895213 48 H 7.070361 7.553454 8.624630 7.014653 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870850 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394940 8.206609 2.430527 0.000000 21 C 3.830452 4.349337 6.860102 4.596986 5.043171 22 C 6.703667 7.352268 1.374909 8.055859 8.617188 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955085 7.851563 1.474298 9.310056 9.222530 25 C 4.976745 4.409008 7.281418 5.661525 5.154198 26 C 9.169060 9.211236 2.517380 10.538164 10.579150 27 C 8.159839 7.637152 2.491304 9.466303 9.011863 28 C 10.366898 10.208130 3.789852 11.729161 11.589719 29 C 9.482305 8.807142 3.773468 10.772341 10.172420 30 C 10.515296 10.034600 4.287129 11.843489 11.412731 31 C 11.862564 11.254013 5.718625 13.176757 12.623057 32 H 2.750759 3.874632 4.322242 3.984230 4.843272 33 H 4.150720 4.513155 3.656887 5.485859 5.770702 34 H 2.899497 4.130251 4.832628 4.175480 5.124232 35 H 4.567130 3.870256 4.130320 5.588401 5.019100 36 H 3.366178 3.038908 5.372524 4.151983 3.878820 37 H 4.546293 4.662790 4.312955 5.511276 5.607449 38 H 4.046336 2.922187 4.972228 5.106522 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168156 8.978452 3.405766 1.083819 42 H 3.755548 4.831546 7.137086 4.447799 5.402789 43 H 7.625545 8.393950 2.219555 8.966024 9.645105 44 H 5.867111 4.968679 7.983331 6.452125 5.624474 45 H 9.291043 9.600906 2.749763 10.662102 10.942749 46 H 7.402953 6.683095 2.680868 8.664711 8.045981 47 H 11.295353 11.235679 4.663678 12.666245 12.616031 48 H 9.821151 8.888847 4.640152 11.057296 10.221759 21 22 23 24 25 21 C 0.000000 22 C 6.942737 0.000000 23 C 5.129068 8.899524 0.000000 24 C 7.836348 2.544473 9.852143 0.000000 25 C 2.099059 7.726702 5.713982 7.953098 0.000000 26 C 8.876725 3.034227 11.155532 1.407283 9.064643 27 C 7.995463 3.787376 9.817111 1.406687 7.755988 28 C 9.906460 4.420629 12.263192 2.432125 9.878148 29 C 9.122177 4.971441 11.054101 2.432667 8.687421 30 C 10.024525 5.233593 12.224738 2.812991 9.712243 31 C 11.245459 6.641376 13.497773 4.244503 10.780802 32 H 4.989737 4.227075 4.860483 5.705545 6.084088 33 H 3.204904 3.879900 6.150219 4.676132 3.884315 34 H 2.655161 4.677623 5.114621 6.088784 4.152752 35 H 6.454981 4.890959 5.749529 4.940349 6.582181 36 H 6.207889 5.794538 4.342342 6.430372 6.652622 37 H 7.054444 4.629135 5.957718 5.384051 7.646900 38 H 3.702663 5.725517 5.153197 5.654753 3.170258 39 H 4.720785 7.343840 3.376441 7.484574 4.335138 40 H 5.111217 8.550011 2.165273 10.019548 6.411054 41 H 5.821389 9.491310 2.147063 9.899099 5.616539 42 H 1.080717 7.013841 5.213012 8.229975 3.157914 43 H 7.690365 1.079841 9.872655 2.951942 8.542362 44 H 3.143907 8.542668 6.316274 8.512571 1.081186 45 H 9.032397 2.736096 11.397319 2.167850 9.447502 46 H 7.399500 4.054870 8.917291 2.150396 7.055506 47 H 10.754703 5.078288 13.250946 3.414158 10.786051 48 H 9.444023 5.912725 11.207435 3.414952 8.782368 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794268 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406700 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831087 6.160891 8.101569 7.543123 8.420459 33 H 5.753353 4.990270 6.855476 6.226708 7.066731 34 H 7.116411 6.547882 8.334419 7.853178 8.667626 35 H 6.284000 4.731986 7.229178 5.923285 7.081143 36 H 7.729942 6.403652 8.794829 7.649834 8.766823 37 H 6.551941 5.579805 7.655580 6.838402 7.787382 38 H 6.978763 5.308784 7.831901 6.381734 7.578025 39 H 8.873775 7.091029 9.763076 8.168536 9.455587 40 H 11.188646 10.284688 12.428611 11.618264 12.633178 41 H 11.281221 9.558621 12.219706 10.642214 11.935439 42 H 9.202859 8.549843 10.313263 9.733148 10.561923 43 H 2.923611 4.331150 4.262914 5.333387 5.311925 44 H 9.621043 8.165577 10.321188 8.973550 10.029265 45 H 1.084370 3.408928 2.131768 3.879044 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384690 3.255016 0.000000 34 H 10.028542 2.625237 1.778038 0.000000 35 H 8.326185 3.063767 4.291107 4.775166 0.000000 36 H 10.050563 2.500113 4.736715 4.549896 1.775377 37 H 9.101459 2.478064 4.869125 4.902294 1.773657 38 H 8.744322 4.050820 2.621764 3.475569 3.513420 39 H 10.606131 4.336672 4.556300 4.591766 3.576605 40 H 13.993287 4.506788 6.160200 4.655752 6.454448 41 H 13.083414 5.823206 6.625388 6.123271 5.582784 42 H 11.829344 4.954089 3.586337 2.555536 6.887217 43 H 6.649199 5.159901 4.728937 5.468394 5.943134 44 H 10.999218 7.016974 4.781039 5.205339 7.182053 45 H 4.589187 6.864616 5.941637 7.128490 6.751253 46 H 4.603797 5.595692 4.522404 6.053600 3.868506 47 H 2.682014 8.978518 7.733566 9.166595 8.250316 48 H 2.681933 8.070178 6.724342 8.378998 6.134043 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017079 4.842032 0.000000 39 H 3.202862 4.741978 2.433511 0.000000 40 H 4.949242 6.150750 6.084404 4.956996 0.000000 41 H 4.552170 6.317716 4.794106 2.499277 4.304588 42 H 6.468352 7.229944 4.531259 5.380496 4.746111 43 H 6.824898 5.582396 6.726435 8.406799 9.392209 44 H 7.343717 8.397074 3.696918 4.730597 7.236883 45 H 8.041561 6.769458 7.498273 9.374954 11.223643 46 H 5.571424 4.960307 4.414167 6.080520 9.535827 47 H 9.781396 8.572701 8.856042 10.817459 13.327504 48 H 7.893298 7.246044 6.471637 8.144164 11.961397 41 42 43 44 45 41 H 0.000000 42 H 6.270402 0.000000 43 H 10.538093 7.690097 0.000000 44 H 5.901796 4.173888 9.359792 0.000000 45 H 11.716014 9.236445 2.258452 10.086029 0.000000 46 H 8.545649 8.016689 4.805358 7.441714 4.302783 47 H 13.268011 11.114334 4.709241 11.235052 2.453102 48 H 10.587968 10.143706 6.355132 8.950375 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690528 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618198546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2536 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3316 2886. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000770 -0.000003230 -0.000002262 2 9 0.000000397 -0.000002758 -0.000000821 3 9 -0.000000069 0.000000774 -0.000000142 4 8 -0.000000185 0.000001382 0.000000438 5 7 -0.000000152 -0.000001382 0.000003007 6 7 0.000000548 -0.000000078 -0.000001538 7 7 -0.000000382 0.000000204 0.000003990 8 7 -0.000000309 -0.000001304 0.000005300 9 7 -0.000000299 0.000003407 -0.000000061 10 6 0.000000156 0.000000023 0.000000250 11 6 0.000000042 -0.000000396 -0.000001863 12 6 -0.000000029 -0.000001296 0.000001404 13 6 -0.000000082 0.000000173 -0.000000239 14 6 0.000000228 0.000000896 -0.000003157 15 6 0.000000316 -0.000001029 -0.000001540 16 6 0.000000123 -0.000001326 -0.000000038 17 6 -0.000000411 0.000001733 0.000000220 18 6 0.000000107 -0.000001057 -0.000001350 19 6 0.000000220 -0.000001020 -0.000000395 20 6 -0.000000306 0.000001935 0.000000426 21 6 -0.000000072 -0.000002275 0.000004097 22 6 0.000000623 -0.000002650 -0.000002140 23 6 0.000000020 0.000000669 -0.000000395 24 6 0.000000210 -0.000000107 -0.000001240 25 6 -0.000000922 0.000000105 0.000005720 26 6 0.000000279 -0.000000904 -0.000001475 27 6 -0.000000172 0.000001674 -0.000000816 28 6 0.000000069 -0.000000140 -0.000000907 29 6 -0.000000390 0.000002546 -0.000000418 30 6 -0.000000033 0.000001766 -0.000000725 31 6 -0.000000475 0.000002579 -0.000000235 32 1 0.000000425 -0.000001573 -0.000002194 33 1 0.000000045 -0.000001582 0.000001536 34 1 0.000000231 -0.000002810 0.000000954 35 1 0.000000043 0.000002208 -0.000002592 36 1 0.000000157 0.000001472 -0.000003038 37 1 0.000000383 0.000000718 -0.000004274 38 1 -0.000000432 0.000001577 0.000001896 39 1 -0.000000395 0.000002802 0.000000756 40 1 0.000000338 -0.000002124 -0.000000775 41 1 -0.000000489 0.000003206 0.000000608 42 1 -0.000000039 -0.000003475 0.000003773 43 1 0.000000680 -0.000003621 -0.000002355 44 1 -0.000000825 0.000000968 0.000006409 45 1 0.000000487 -0.000002220 -0.000001929 46 1 -0.000000178 0.000002302 -0.000000529 47 1 0.000000251 -0.000000660 -0.000001326 48 1 -0.000000500 0.000003898 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006409 RMS 0.000001753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000064 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 1.86D-11 DEPred=-6.86D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00239 0.00309 0.00343 0.00529 Eigenvalues --- 0.00727 0.00963 0.01386 0.01421 0.01480 Eigenvalues --- 0.01740 0.01757 0.01898 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02131 Eigenvalues --- 0.02134 0.02147 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02403 Eigenvalues --- 0.02446 0.02607 0.02935 0.03765 0.04677 Eigenvalues --- 0.04731 0.04875 0.05385 0.05506 0.05602 Eigenvalues --- 0.05622 0.05820 0.05877 0.06424 0.07183 Eigenvalues --- 0.07945 0.08319 0.08340 0.09420 0.12622 Eigenvalues --- 0.13843 0.14898 0.15550 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16018 Eigenvalues --- 0.16028 0.16055 0.16137 0.16411 0.17134 Eigenvalues --- 0.17977 0.18875 0.19296 0.20172 0.21976 Eigenvalues --- 0.22441 0.22740 0.22962 0.23952 0.23957 Eigenvalues --- 0.24286 0.24508 0.24871 0.24893 0.25005 Eigenvalues --- 0.25093 0.25508 0.25761 0.26120 0.26367 Eigenvalues --- 0.27134 0.28046 0.28661 0.29040 0.30065 Eigenvalues --- 0.31435 0.31995 0.33761 0.34264 0.34428 Eigenvalues --- 0.34540 0.34641 0.34701 0.34831 0.35099 Eigenvalues --- 0.35285 0.35435 0.35456 0.35535 0.35599 Eigenvalues --- 0.35657 0.35663 0.35710 0.35955 0.36081 Eigenvalues --- 0.36373 0.40777 0.41205 0.41480 0.41807 Eigenvalues --- 0.41983 0.42695 0.43822 0.44348 0.45284 Eigenvalues --- 0.45630 0.46178 0.46290 0.46823 0.47103 Eigenvalues --- 0.47196 0.48129 0.48803 0.49466 0.50585 Eigenvalues --- 0.51153 0.53082 0.53695 0.54888 0.59418 Eigenvalues --- 0.62468 0.63298 1.25439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.07899374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18604 0.81396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57312 -0.00000 -0.00000 0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 -0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 -0.00000 0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 -0.00000 0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 -0.00000 -0.00000 0.00000 -0.00000 2.97112 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90997 0.00000 0.00000 -0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 0.00000 2.85848 R21 2.06557 0.00000 -0.00000 0.00000 -0.00000 2.06557 R22 2.06320 0.00000 -0.00000 0.00000 -0.00000 2.06320 R23 2.05801 0.00000 -0.00000 0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06110 0.00000 -0.00000 0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 -0.00000 0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 -0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 0.00000 2.78602 R34 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00000 -0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65938 -0.00000 -0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 0.00000 0.00000 -0.00000 0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 -0.00000 0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 0.00000 2.65585 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.744319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780911 2.572261 2 9 0 -3.577340 -1.136270 1.744344 3 9 0 -7.049910 -1.127338 -1.418431 4 8 0 -0.882373 0.272393 -1.281083 5 7 0 -2.120711 2.064548 0.710553 6 7 0 1.551154 -1.021297 0.240931 7 7 0 -1.798162 2.770300 -0.409757 8 7 0 -3.446292 3.818326 0.732257 9 7 0 8.666421 1.000883 -1.655610 10 6 0 -1.573272 -0.218160 -0.146845 11 6 0 -0.893380 -1.576333 0.259448 12 6 0 -1.441643 0.809759 1.013128 13 6 0 -3.058381 -0.467110 -0.481312 14 6 0 -0.817613 -2.547509 -0.933172 15 6 0 0.479493 -1.402482 0.870247 16 6 0 -3.987397 -0.909370 0.465901 17 6 0 -3.547801 -0.261063 -1.777300 18 6 0 2.665540 -0.992954 1.063002 19 6 0 -5.327073 -1.138780 0.185811 20 6 0 -4.884928 -0.477255 -2.110785 21 6 0 -3.103634 2.706007 1.371666 22 6 0 2.425694 -1.374102 2.362069 23 6 0 -5.752341 -0.912705 -1.117645 24 6 0 3.960453 -0.571714 0.497925 25 6 0 -2.624326 3.807026 -0.349981 26 6 0 5.141014 -0.581982 1.263833 27 6 0 4.030821 -0.145504 -0.840792 28 6 0 6.350721 -0.179142 0.716409 29 6 0 5.235829 0.259299 -1.399627 30 6 0 6.407326 0.245884 -0.623351 31 6 0 7.653038 0.662090 -1.192738 32 1 0 -1.533321 -2.017700 1.027848 33 1 0 -0.382968 1.023828 1.172525 34 1 0 -1.872119 0.422268 1.935396 35 1 0 -0.168154 -2.145900 -1.711961 36 1 0 -1.810501 -2.718546 -1.355963 37 1 0 -0.414832 -3.509284 -0.604623 38 1 0 -1.071419 1.229948 -1.348825 39 1 0 -2.850925 0.070872 -2.537049 40 1 0 -6.007320 -1.479775 0.956440 41 1 0 -5.251097 -0.314261 -3.117769 42 1 0 -3.525297 2.337412 2.295942 43 1 0 3.115135 -1.436375 3.190834 44 1 0 -2.626051 4.575613 -1.110398 45 1 0 5.121408 -0.910276 2.297127 46 1 0 3.125321 -0.135415 -1.435053 47 1 0 7.252972 -0.192661 1.317750 48 1 0 5.276212 0.586533 -2.432799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666222 4.289567 6.325869 0.000000 5 N 5.154891 3.665478 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760310 3.148367 4.819292 7 N 6.014042 4.802803 6.617391 2.799539 1.362798 8 N 7.242960 5.058609 6.486225 4.816727 2.198494 9 N 9.384426 12.885526 15.861545 9.583863 11.094698 10 C 3.911115 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742415 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921230 4.095947 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519738 17 C 6.310073 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281586 10.028237 4.436612 5.690407 19 C 6.572981 2.343202 2.354122 4.888614 4.562611 20 C 7.452288 4.123847 2.364129 4.155818 4.696979 21 C 6.043967 3.889264 6.168652 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189105 5.934780 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660979 11.189693 5.227843 6.631413 25 C 7.158404 5.452578 6.713816 4.049072 2.101093 26 C 4.723447 8.749161 12.494422 6.594524 7.748734 27 C 4.999806 8.096213 11.139132 4.950553 6.718062 28 C 6.101270 10.026921 13.602703 7.517413 8.763523 29 C 6.319728 9.460661 12.363757 6.119364 7.863234 30 C 6.794939 10.354221 13.550465 7.319360 8.821239 31 C 8.222377 11.746572 14.813159 8.544759 10.055624 32 H 2.777992 2.338440 6.099982 3.316538 4.136478 33 H 3.337738 3.898335 7.469182 2.614240 2.077562 34 H 3.493815 2.318042 6.360735 3.368649 2.063764 35 H 4.399544 4.958624 6.962916 2.558106 5.235354 36 H 4.789178 3.903488 5.476062 3.132530 5.219646 37 H 3.803765 4.598945 7.096493 3.870048 5.975560 38 H 5.273289 4.631018 6.426819 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880062 40 H 6.967586 2.577517 2.617483 5.860178 5.265778 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952460 3.517589 6.182552 4.903515 2.135597 43 H 2.455797 6.853584 11.165526 6.236826 6.769220 44 H 8.090567 6.456014 7.224200 4.646208 3.142719 45 H 4.452413 8.719224 12.727666 7.088560 7.988434 46 H 4.933947 7.485716 10.223479 4.031331 6.079829 47 H 6.797644 10.879707 14.592215 8.553013 9.660725 48 H 7.142748 9.939917 12.485975 6.273221 8.171882 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685994 12.663242 0.000000 10 C 3.249221 3.008419 4.535884 10.421791 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592477 2.448557 3.626153 10.456177 1.555469 13 C 4.698571 3.474779 4.470815 11.874550 1.542528 14 C 3.052687 5.432728 7.085723 10.151842 2.572003 15 C 1.299923 4.923234 6.533580 8.898421 2.578942 16 C 5.544248 4.370297 4.766010 12.971853 2.584807 17 C 5.536295 3.757735 4.790574 12.279843 2.561053 18 C 1.385085 6.021273 7.785390 6.883081 4.475664 19 C 6.879451 5.299889 5.329995 14.275393 3.879333 20 C 6.873842 4.792518 5.348325 13.639323 3.858919 21 C 6.069465 2.209493 1.327974 12.272164 3.632992 22 C 2.321319 6.534528 8.006112 7.792879 4.860307 23 C 7.429573 5.449877 5.578768 14.555133 4.346201 24 C 2.464323 6.719716 8.613201 5.408965 5.582368 25 C 6.410657 1.326997 1.359042 11.707266 4.165105 26 C 3.758513 7.886118 9.663701 4.843253 6.870518 27 C 2.843569 6.531826 8.607768 4.844266 5.647362 28 C 4.896033 8.739093 10.581185 3.518721 7.970972 29 C 4.231806 7.534055 9.622413 3.519153 6.939833 30 C 5.092655 8.587685 10.568529 2.595976 8.008267 31 C 6.490160 9.715081 11.698828 1.164463 9.327032 32 H 3.335573 5.006175 6.148662 10.970301 2.149383 33 H 2.965002 2.748919 4.169774 9.481050 2.167970 34 H 4.083369 3.319408 3.931765 11.148585 2.198906 35 H 2.834526 5.340570 7.231348 9.378439 2.853091 36 H 4.090410 5.569819 7.054585 11.121593 2.787504 37 H 3.281789 6.433098 8.041820 10.193887 3.518955 38 H 3.804381 1.944913 4.082968 9.745363 1.947724 39 H 5.318675 3.594522 5.008616 11.588404 2.725621 40 H 7.606096 6.135686 5.888888 15.109439 4.740221 41 H 7.619146 5.363823 5.929443 14.055775 4.728850 42 H 6.424512 3.239012 2.155101 12.885614 4.038385 43 H 3.364558 7.402760 8.758357 7.761766 5.882628 44 H 7.113406 2.106052 2.154450 11.857313 5.001703 45 H 4.121527 8.291822 9.910297 5.643029 7.160361 46 H 2.464084 5.808192 7.969655 5.660706 4.872690 47 H 5.861476 9.679175 11.441375 3.501893 8.946970 48 H 4.859012 7.675174 9.825688 3.502745 7.265572 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485667 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474476 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962441 5.599691 7.087585 5.364860 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197696 6.732842 8.383842 6.647960 4.749517 27 C 5.244574 5.856399 7.105592 5.411606 4.137582 28 C 7.391749 7.860464 9.489397 7.727567 5.999295 29 C 6.609786 7.121307 8.376448 6.688790 5.525991 30 C 7.576287 8.037558 9.493584 7.752340 6.331441 31 C 8.953248 9.359534 10.794244 9.062055 7.744554 32 H 1.093054 2.828984 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217086 3.561776 1.090688 2.764040 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239360 2.427437 2.753289 3.808723 3.776148 39 H 3.790206 3.890474 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625278 6.487846 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974480 6.451448 5.661957 43 H 4.967978 5.527363 7.248201 5.805906 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385409 6.905129 8.650148 6.956101 4.881151 46 H 4.593206 5.267268 6.265606 4.649389 3.730989 47 H 8.330522 8.757509 10.470718 8.703235 6.895212 48 H 7.070364 7.553398 8.624610 7.014685 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830456 4.349342 6.860098 4.596990 5.043176 22 C 6.703668 7.352271 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955083 7.851562 1.474298 9.310054 9.222530 25 C 4.976748 4.409013 7.281416 5.661529 5.154204 26 C 9.169065 9.211243 2.517380 10.538169 10.579156 27 C 8.159826 7.637141 2.491304 9.466292 9.011855 28 C 10.366902 10.208136 3.789851 11.729165 11.589724 29 C 9.482292 8.807132 3.773468 10.772331 10.172412 30 C 10.515291 10.034598 4.287128 11.843486 11.412730 31 C 11.862559 11.254010 5.718625 13.176753 12.623055 32 H 2.750758 3.874630 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656885 5.485859 5.770703 34 H 2.899496 4.130250 4.832626 4.175479 5.124231 35 H 4.567134 3.870258 4.130318 5.588405 5.019104 36 H 3.366182 3.038907 5.372523 4.151988 3.878820 37 H 4.546295 4.662789 4.312956 5.511278 5.607449 38 H 4.046337 2.922187 4.972229 5.106523 4.247114 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755552 4.831550 7.137082 4.447803 5.402794 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867114 4.968684 7.983329 6.452129 5.624480 45 H 9.291056 9.600918 2.749761 10.662112 10.942759 46 H 7.402931 6.683075 2.680868 8.664693 8.045966 47 H 11.295362 11.235689 4.663678 12.666252 12.616040 48 H 9.821132 8.888830 4.640152 11.057281 10.221747 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836338 2.544473 9.852142 0.000000 25 C 2.099059 7.726708 5.713987 7.953089 0.000000 26 C 8.876751 3.034228 11.155537 1.407283 9.064673 27 C 7.995407 3.787374 9.817103 1.406687 7.755925 28 C 9.906476 4.420629 12.263196 2.432124 9.878167 29 C 9.122120 4.971439 11.054093 2.432667 8.687356 30 C 10.024502 5.233591 12.224735 2.812990 9.712219 31 C 11.245432 6.641375 13.497770 4.244502 10.780774 32 H 4.989739 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879906 6.150220 4.676125 3.884315 34 H 2.655161 4.677627 5.114620 6.088778 4.152752 35 H 6.454982 4.890955 5.749533 4.940349 6.582181 36 H 6.207892 5.794536 4.342345 6.430373 6.652624 37 H 7.054446 4.629131 5.957719 5.384055 7.646901 38 H 3.702663 5.725523 5.153197 5.654750 3.170259 39 H 4.720789 7.343842 3.376441 7.484574 4.335142 40 H 5.111221 8.550011 2.165273 10.019546 6.411057 41 H 5.821395 9.491312 2.147063 9.899100 5.616545 42 H 1.080717 7.013844 5.213018 8.229965 3.157914 43 H 7.690369 1.079841 9.872656 2.951941 8.542367 44 H 3.143907 8.542673 6.316279 8.512562 1.081186 45 H 9.032458 2.736097 11.397328 2.167849 9.447567 46 H 7.399407 4.054869 8.917276 2.150396 7.055400 47 H 10.754741 5.078289 13.250953 3.414158 10.786094 48 H 9.443936 5.912723 11.207423 3.414952 8.782267 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543125 8.420460 33 H 5.753376 4.990222 6.855490 6.226664 7.066715 34 H 7.116428 6.547847 8.334430 7.853143 8.667613 35 H 6.283984 4.732009 7.229166 5.923306 7.081146 36 H 7.729929 6.403671 8.794819 7.649852 8.766827 37 H 6.551920 5.579841 7.655565 6.838436 7.787392 38 H 6.978782 5.308749 7.831914 6.381701 7.578015 39 H 8.873782 7.091018 9.763082 8.168526 9.455584 40 H 11.188650 10.284679 12.428614 11.618254 12.633174 41 H 11.281227 9.558615 12.219712 10.642208 11.935439 42 H 9.202883 8.549789 10.313278 9.733093 10.561902 43 H 2.923611 4.331147 4.262913 5.333383 5.311923 44 H 9.621074 8.165512 10.321209 8.973482 10.029241 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384672 3.255017 0.000000 34 H 10.028527 2.625238 1.778038 0.000000 35 H 8.326190 3.063767 4.291105 4.775165 0.000000 36 H 10.050568 2.500113 4.736714 4.549896 1.775377 37 H 9.101471 2.478064 4.869124 4.902294 1.773658 38 H 8.744311 4.050820 2.621765 3.475569 3.513418 39 H 10.606128 4.336670 4.556300 4.591765 3.576606 40 H 13.993282 4.506788 6.160200 4.655751 6.454452 41 H 13.083414 5.823204 6.625389 6.123271 5.582787 42 H 11.829319 4.954092 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728942 5.468399 5.943131 44 H 10.999187 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864610 5.941687 7.128531 6.751223 46 H 4.603797 5.595697 4.522322 6.053540 3.868554 47 H 2.682014 8.978516 7.733596 9.166619 8.250297 48 H 2.681933 8.070182 6.724277 8.378947 6.134078 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842031 0.000000 39 H 3.202858 4.741976 2.433511 0.000000 40 H 4.949247 6.150752 6.084404 4.956996 0.000000 41 H 4.552170 6.317716 4.794106 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380500 4.746116 43 H 6.824896 5.582393 6.726441 8.406801 9.392209 44 H 7.343717 8.397074 3.696918 4.730602 7.236887 45 H 8.041535 6.769413 7.498308 9.374967 11.223652 46 H 5.571460 4.960372 4.414100 6.080499 9.535811 47 H 9.781379 8.572673 8.856066 10.817470 13.327511 48 H 7.893328 7.246097 6.471584 8.144146 11.961382 41 42 43 44 45 41 H 0.000000 42 H 6.270408 0.000000 43 H 10.538095 7.690100 0.000000 44 H 5.901803 4.173888 9.359798 0.000000 45 H 11.716023 9.236503 2.258456 10.086096 0.000000 46 H 8.545637 8.016603 4.805354 7.441604 4.302783 47 H 13.268020 11.114370 4.709242 11.235098 2.453103 48 H 10.587958 10.143625 6.355128 8.950266 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619201591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3196 2885. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000667 -0.000003200 -0.000002232 2 9 0.000000447 -0.000002779 -0.000000723 3 9 -0.000000079 0.000000774 -0.000000175 4 8 -0.000000258 0.000001471 0.000000596 5 7 -0.000000319 -0.000001154 0.000003214 6 7 0.000000208 -0.000000106 -0.000001444 7 7 -0.000000413 0.000000290 0.000003814 8 7 -0.000000461 -0.000001580 0.000005711 9 7 -0.000000413 0.000003364 -0.000000024 10 6 0.000000004 -0.000000085 0.000000082 11 6 0.000000184 -0.000000455 -0.000001777 12 6 0.000000066 -0.000001592 0.000001407 13 6 -0.000000041 0.000000157 0.000000046 14 6 0.000000211 0.000001056 -0.000003028 15 6 0.000000388 -0.000001054 -0.000001784 16 6 0.000000154 -0.000001185 -0.000000470 17 6 -0.000000233 0.000001740 0.000000393 18 6 0.000000248 -0.000000973 -0.000001628 19 6 0.000000209 -0.000001024 -0.000000471 20 6 -0.000000311 0.000001974 0.000000300 21 6 -0.000000238 -0.000002206 0.000004143 22 6 0.000000567 -0.000002722 -0.000002014 23 6 -0.000000056 0.000000574 -0.000000063 24 6 0.000000153 -0.000000086 -0.000001240 25 6 -0.000000558 0.000000048 0.000005374 26 6 0.000000298 -0.000000886 -0.000001446 27 6 -0.000000134 0.000001648 -0.000000766 28 6 0.000000147 0.000000014 -0.000001203 29 6 -0.000000186 0.000002531 -0.000000375 30 6 -0.000000112 0.000001732 -0.000000648 31 6 -0.000000421 0.000002580 -0.000000227 32 1 0.000000453 -0.000001563 -0.000002212 33 1 0.000000041 -0.000001559 0.000001504 34 1 0.000000244 -0.000002769 0.000000967 35 1 0.000000017 0.000002152 -0.000002594 36 1 0.000000173 0.000001462 -0.000003055 37 1 0.000000397 0.000000707 -0.000004304 38 1 -0.000000403 0.000001566 0.000001877 39 1 -0.000000428 0.000002820 0.000000676 40 1 0.000000368 -0.000002113 -0.000000803 41 1 -0.000000482 0.000003219 0.000000562 42 1 0.000000058 -0.000003443 0.000003616 43 1 0.000000721 -0.000003650 -0.000002228 44 1 -0.000000856 0.000001038 0.000006394 45 1 0.000000497 -0.000002200 -0.000001879 46 1 -0.000000230 0.000002264 -0.000000565 47 1 0.000000221 -0.000000645 -0.000001304 48 1 -0.000000506 0.000003850 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006394 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000027 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= 9.09D-13 DEPred=-2.74D-11 R=-3.31D-02 Trust test=-3.31D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00046 0.00236 0.00293 0.00360 0.00531 Eigenvalues --- 0.00729 0.00964 0.01393 0.01403 0.01475 Eigenvalues --- 0.01744 0.01753 0.01899 0.02004 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02271 0.02406 Eigenvalues --- 0.02446 0.02622 0.02938 0.03762 0.04734 Eigenvalues --- 0.04810 0.04927 0.05391 0.05508 0.05620 Eigenvalues --- 0.05647 0.05832 0.05867 0.06448 0.07195 Eigenvalues --- 0.07916 0.08344 0.08359 0.09421 0.12659 Eigenvalues --- 0.14161 0.14970 0.15649 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16020 Eigenvalues --- 0.16028 0.16061 0.16138 0.16451 0.17146 Eigenvalues --- 0.17967 0.18901 0.19481 0.20315 0.21990 Eigenvalues --- 0.22437 0.22757 0.23042 0.23973 0.24013 Eigenvalues --- 0.24284 0.24539 0.24871 0.24915 0.25009 Eigenvalues --- 0.25097 0.25512 0.25761 0.26169 0.26412 Eigenvalues --- 0.27210 0.28057 0.28685 0.29226 0.30503 Eigenvalues --- 0.31728 0.32098 0.33502 0.34291 0.34431 Eigenvalues --- 0.34541 0.34648 0.34712 0.34833 0.35113 Eigenvalues --- 0.35413 0.35436 0.35456 0.35535 0.35597 Eigenvalues --- 0.35658 0.35675 0.35745 0.35929 0.36125 Eigenvalues --- 0.36316 0.40806 0.41086 0.41566 0.41875 Eigenvalues --- 0.41984 0.42720 0.43975 0.44532 0.45316 Eigenvalues --- 0.45665 0.46189 0.46289 0.46859 0.47097 Eigenvalues --- 0.47242 0.48137 0.48915 0.49451 0.50999 Eigenvalues --- 0.51170 0.53536 0.53749 0.54856 0.59394 Eigenvalues --- 0.62364 0.63527 1.25530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.02310804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67827 0.32173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 0.00000 2.57311 R4 2.54954 0.00000 -0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 -0.00000 2.67547 R6 1.84888 0.00000 -0.00000 0.00000 -0.00000 1.84888 R7 2.57532 0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 -0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 0.00000 2.50766 R13 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0.00000 -3.14002 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00208 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D100 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D101 -3.13898 -0.00000 -0.00000 0.00000 -0.00000 -3.13898 D102 0.00654 -0.00000 -0.00000 -0.00000 -0.00000 0.00654 D103 0.00206 0.00000 -0.00000 -0.00000 -0.00000 0.00206 D104 -3.13560 -0.00000 -0.00000 -0.00000 -0.00000 -3.13560 D105 3.13951 0.00000 0.00000 -0.00000 0.00000 3.13951 D106 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D107 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D108 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D109 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 0.00000 0.00000 3.13652 D112 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D113 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D114 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.092987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780910 2.572259 2 9 0 -3.577339 -1.136274 1.744342 3 9 0 -7.049910 -1.127337 -1.418432 4 8 0 -0.882374 0.272397 -1.281082 5 7 0 -2.120712 2.064547 0.710558 6 7 0 1.551155 -1.021297 0.240928 7 7 0 -1.798164 2.770301 -0.409751 8 7 0 -3.446294 3.818325 0.732266 9 7 0 8.666424 1.000876 -1.655611 10 6 0 -1.573272 -0.218158 -0.146846 11 6 0 -0.893380 -1.576332 0.259444 12 6 0 -1.441643 0.809758 1.013130 13 6 0 -3.058381 -0.467108 -0.481313 14 6 0 -0.817612 -2.547506 -0.933177 15 6 0 0.479493 -1.402482 0.870244 16 6 0 -3.987397 -0.909371 0.465900 17 6 0 -3.547802 -0.261060 -1.777300 18 6 0 2.665540 -0.992953 1.063001 19 6 0 -5.327073 -1.138782 0.185810 20 6 0 -4.884929 -0.477251 -2.110785 21 6 0 -3.103635 2.706004 1.371672 22 6 0 2.425694 -1.374102 2.362067 23 6 0 -5.752341 -0.912704 -1.117645 24 6 0 3.960453 -0.571714 0.497924 25 6 0 -2.624329 3.807027 -0.349972 26 6 0 5.141010 -0.581962 1.263839 27 6 0 4.030827 -0.145525 -0.840799 28 6 0 6.350718 -0.179124 0.716414 29 6 0 5.235835 0.259276 -1.399634 30 6 0 6.407328 0.245880 -0.623352 31 6 0 7.653041 0.662084 -1.192738 32 1 0 -1.533320 -2.017702 1.027844 33 1 0 -0.382969 1.023827 1.172527 34 1 0 -1.872119 0.422265 1.935398 35 1 0 -0.168153 -2.145895 -1.711966 36 1 0 -1.810500 -2.718542 -1.355969 37 1 0 -0.414831 -3.509281 -0.604631 38 1 0 -1.071420 1.229952 -1.348822 39 1 0 -2.850926 0.070878 -2.537049 40 1 0 -6.007320 -1.479779 0.956438 41 1 0 -5.251098 -0.314255 -3.117769 42 1 0 -3.525299 2.337406 2.295947 43 1 0 3.115134 -1.436376 3.190832 44 1 0 -2.626054 4.575616 -1.110387 45 1 0 5.121401 -0.910237 2.297139 46 1 0 3.125330 -0.135451 -1.435065 47 1 0 7.252965 -0.192626 1.317762 48 1 0 5.276222 0.586492 -2.432811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465979 0.000000 3 F 8.797959 4.697017 0.000000 4 O 4.666221 4.289568 6.325870 0.000000 5 N 5.154888 3.665478 6.246416 2.951596 0.000000 6 N 2.575329 5.345552 8.760311 3.148368 4.819294 7 N 6.014039 4.802803 6.617391 2.799539 1.362798 8 N 7.242957 5.058609 6.486225 4.816728 2.198494 9 N 9.384426 12.885528 15.861548 9.583866 11.094704 10 C 3.911113 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742412 2.980421 6.412292 2.421766 1.458485 13 C 5.065382 2.381311 4.152879 2.433415 2.951111 14 C 3.921232 4.095947 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269585 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763208 3.692489 18 C 2.552650 6.281585 10.028237 4.436612 5.690407 19 C 6.572979 2.343202 2.354122 4.888614 4.562611 20 C 7.452287 4.123847 2.364129 4.155819 4.696979 21 C 6.043964 3.889264 6.168652 4.230077 1.347099 22 C 1.723992 6.039416 10.204907 5.189105 5.934778 23 C 7.538367 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660979 11.189693 5.227845 6.631414 25 C 7.158401 5.452578 6.713816 4.049072 2.101093 26 C 4.723447 8.749158 12.494421 6.594521 7.748725 27 C 4.999806 8.096217 11.139136 4.950560 6.718077 28 C 6.101270 10.026918 13.602702 7.517412 8.763516 29 C 6.319728 9.460665 12.363761 6.119371 7.863250 30 C 6.794939 10.354222 13.550466 7.319362 8.821243 31 C 8.222377 11.746573 14.813161 8.544762 10.055630 32 H 2.777992 2.338439 6.099982 3.316537 4.136478 33 H 3.337735 3.898335 7.469182 2.614240 2.077562 34 H 3.493811 2.318042 6.360735 3.368650 2.063764 35 H 4.399545 4.958624 6.962917 2.558106 5.235354 36 H 4.789179 3.903488 5.476062 3.132530 5.219646 37 H 3.803768 4.598945 7.096493 3.870048 5.975560 38 H 5.273287 4.631018 6.426819 0.978386 2.457359 39 H 6.526800 4.507239 4.507604 2.343770 3.880062 40 H 6.967585 2.577517 2.617483 5.860178 5.265778 41 H 8.408589 5.207428 2.604721 4.775283 5.487632 42 H 5.952457 3.517589 6.182552 4.903515 2.135597 43 H 2.455796 6.853582 11.165525 6.236825 6.769218 44 H 8.090564 6.456014 7.224200 4.646209 3.142719 45 H 4.452413 8.719217 12.727663 7.088554 7.988415 46 H 4.933948 7.485724 10.223484 4.031345 6.079856 47 H 6.797643 10.879703 14.592213 8.553010 9.660712 48 H 7.142749 9.939924 12.485980 6.273231 8.171906 6 7 8 9 10 6 N 0.000000 7 N 5.100739 0.000000 8 N 6.974084 2.262496 0.000000 9 N 7.636301 10.686001 12.663250 0.000000 10 C 3.249223 3.008419 4.535884 10.421794 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456181 1.555469 13 C 4.698572 3.474779 4.470815 11.874552 1.542528 14 C 3.052687 5.432728 7.085723 10.151840 2.572003 15 C 1.299923 4.923234 6.533580 8.898421 2.578942 16 C 5.544249 4.370297 4.766010 12.971855 2.584807 17 C 5.536296 3.757735 4.790574 12.279845 2.561053 18 C 1.385085 6.021274 7.785390 6.883081 4.475664 19 C 6.879452 5.299889 5.329995 14.275395 3.879333 20 C 6.873843 4.792518 5.348325 13.639326 3.858919 21 C 6.069467 2.209493 1.327974 12.272171 3.632992 22 C 2.321318 6.534526 8.006109 7.792879 4.860306 23 C 7.429574 5.449877 5.578768 14.555136 4.346201 24 C 2.464323 6.719718 8.613203 5.408965 5.582369 25 C 6.410659 1.326997 1.359042 11.707274 4.165105 26 C 3.758513 7.886109 9.663689 4.843253 6.870515 27 C 2.843569 6.531844 8.607786 4.844266 5.647369 28 C 4.896034 8.739086 10.581176 3.518721 7.970970 29 C 4.231805 7.534073 9.622432 3.519153 6.939839 30 C 5.092655 8.587690 10.568535 2.595976 8.008269 31 C 6.490160 9.715087 11.698835 1.164463 9.327034 32 H 3.335573 5.006175 6.148661 10.970301 2.149383 33 H 2.965003 2.748919 4.169774 9.481054 2.167970 34 H 4.083369 3.319408 3.931765 11.148588 2.198906 35 H 2.834525 5.340570 7.231348 9.378437 2.853091 36 H 4.090409 5.569819 7.054585 11.121591 2.787504 37 H 3.281788 6.433098 8.041820 10.193883 3.518955 38 H 3.804383 1.944913 4.082968 9.745367 1.947724 39 H 5.318677 3.594522 5.008616 11.588407 2.725621 40 H 7.606096 6.135686 5.888888 15.109440 4.740221 41 H 7.619147 5.363823 5.929443 14.055778 4.728850 42 H 6.424514 3.239012 2.155101 12.885620 4.038385 43 H 3.364558 7.402759 8.758355 7.761766 5.882627 44 H 7.113408 2.106052 2.154450 11.857322 5.001703 45 H 4.121528 8.291803 9.910273 5.643028 7.160355 46 H 2.464083 5.808224 7.969687 5.660706 4.872701 47 H 5.861476 9.679162 11.441359 3.501893 8.946966 48 H 4.859011 7.675202 9.825718 3.502745 7.265581 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832550 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952923 18 C 3.694854 4.485667 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770580 4.824050 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474476 22 C 3.934230 4.641677 6.243598 4.770173 2.452353 23 C 5.093749 5.107758 2.803729 5.201745 6.559523 24 C 4.962442 5.599692 7.087586 5.364859 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197697 6.732835 8.383839 6.647964 4.749517 27 C 5.244574 5.856411 7.105597 5.411599 4.137581 28 C 7.391750 7.860459 9.489395 7.727570 5.999295 29 C 6.609786 7.121319 8.376453 6.688784 5.525990 30 C 7.576287 8.037561 9.493586 7.752339 6.331441 31 C 8.953248 9.359538 10.794247 9.062053 7.744554 32 H 1.093054 2.828984 2.647206 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161382 35 H 2.176422 4.217086 3.561776 1.090688 2.764040 36 H 2.180668 4.265863 2.718673 1.092627 3.454289 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808722 3.776148 39 H 3.790206 3.890475 2.135069 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625278 6.487846 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661956 43 H 4.967978 5.527361 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385411 6.905115 8.650143 6.956110 4.881151 46 H 4.593205 5.267289 6.265615 4.649376 3.730988 47 H 8.330523 8.757499 10.470715 8.703241 6.895212 48 H 7.070363 7.553415 8.624617 7.014675 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870852 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830456 4.349342 6.860098 4.596990 5.043176 22 C 6.703667 7.352270 1.374909 8.055858 8.617189 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851564 1.474298 9.310055 9.222531 25 C 4.976748 4.409013 7.281416 5.661529 5.154204 26 C 9.169063 9.211241 2.517380 10.538167 10.579155 27 C 8.159830 7.637146 2.491304 9.466296 9.011859 28 C 10.366901 10.208135 3.789852 11.729163 11.589724 29 C 9.482297 8.807137 3.773468 10.772335 10.172417 30 C 10.515292 10.034600 4.287128 11.843487 11.412732 31 C 11.862560 11.254012 5.718625 13.176754 12.623058 32 H 2.750757 3.874630 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656884 5.485859 5.770703 34 H 2.899496 4.130250 4.832626 4.175479 5.124231 35 H 4.567134 3.870259 4.130318 5.588406 5.019104 36 H 3.366182 3.038907 5.372524 4.151988 3.878820 37 H 4.546294 4.662789 4.312956 5.511278 5.607449 38 H 4.046337 2.922188 4.972229 5.106523 4.247115 39 H 3.357105 1.083068 6.672593 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755552 4.831550 7.137082 4.447803 5.402794 43 H 7.625544 8.393952 2.219555 8.966023 9.645106 44 H 5.867114 4.968684 7.983329 6.452129 5.624480 45 H 9.291051 9.600915 2.749762 10.662107 10.942756 46 H 7.402939 6.683083 2.680868 8.664700 8.045973 47 H 11.295358 11.235687 4.663678 12.666249 12.616038 48 H 9.821139 8.888838 4.640152 11.057287 10.221753 21 22 23 24 25 21 C 0.000000 22 C 6.942738 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836339 2.544473 9.852143 0.000000 25 C 2.099059 7.726706 5.713987 7.953091 0.000000 26 C 8.876740 3.034227 11.155535 1.407283 9.064662 27 C 7.995423 3.787375 9.817107 1.406687 7.755945 28 C 9.906468 4.420629 12.263195 2.432125 9.878160 29 C 9.122136 4.971440 11.054097 2.432667 8.687376 30 C 10.024507 5.233592 12.224737 2.812991 9.712226 31 C 11.245438 6.641375 13.497773 4.244502 10.780781 32 H 4.989739 4.227075 4.860481 5.705545 6.084089 33 H 3.204903 3.879904 6.150220 4.676126 3.884315 34 H 2.655161 4.677625 5.114619 6.088779 4.152752 35 H 6.454982 4.890956 5.749533 4.940349 6.582181 36 H 6.207892 5.794536 4.342345 6.430373 6.652624 37 H 7.054446 4.629132 5.957719 5.384054 7.646901 38 H 3.702664 5.725522 5.153198 5.654752 3.170259 39 H 4.720789 7.343842 3.376441 7.484575 4.335143 40 H 5.111221 8.550010 2.165273 10.019547 6.411057 41 H 5.821395 9.491312 2.147063 9.899101 5.616545 42 H 1.080717 7.013841 5.213017 8.229966 3.157914 43 H 7.690367 1.079841 9.872655 2.951941 8.542365 44 H 3.143907 8.542672 6.316279 8.512564 1.081186 45 H 9.032436 2.736096 11.397325 2.167849 9.447545 46 H 7.399436 4.054869 8.917283 2.150396 7.055433 47 H 10.754726 5.078288 13.250951 3.414158 10.786079 48 H 9.443962 5.912724 11.207428 3.414952 8.782298 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160893 8.101568 7.543125 8.420460 33 H 5.753368 4.990236 6.855484 6.226677 7.066718 34 H 7.116421 6.547857 8.334425 7.853153 8.667616 35 H 6.283989 4.732002 7.229170 5.923300 7.081145 36 H 7.729934 6.403665 8.794822 7.649846 8.766826 37 H 6.551927 5.579830 7.655570 6.838426 7.787390 38 H 6.978776 5.308761 7.831910 6.381712 7.578019 39 H 8.873781 7.091023 9.763082 8.168531 9.455587 40 H 11.188648 10.284682 12.428612 11.618258 12.633175 41 H 11.281227 9.558619 12.219712 10.642212 11.935442 42 H 9.202873 8.549805 10.313270 9.733109 10.561906 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621063 8.165532 10.321201 8.973503 10.029248 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384676 3.255017 0.000000 34 H 10.028531 2.625238 1.778038 0.000000 35 H 8.326188 3.063767 4.291105 4.775165 0.000000 36 H 10.050567 2.500113 4.736714 4.549896 1.775377 37 H 9.101467 2.478064 4.869124 4.902294 1.773658 38 H 8.744315 4.050820 2.621765 3.475569 3.513418 39 H 10.606131 4.336670 4.556301 4.591765 3.576607 40 H 13.993284 4.506787 6.160200 4.655751 6.454453 41 H 13.083416 5.823204 6.625389 6.123271 5.582788 42 H 11.829324 4.954092 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468397 5.943132 44 H 10.999196 7.016975 4.781039 5.205338 7.182053 45 H 4.589187 6.864612 5.941670 7.128516 6.751233 46 H 4.603797 5.595696 4.522347 6.053559 3.868538 47 H 2.682014 8.978517 7.733585 9.166610 8.250303 48 H 2.681933 8.070181 6.724296 8.378962 6.134067 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842031 0.000000 39 H 3.202858 4.741976 2.433511 0.000000 40 H 4.949248 6.150752 6.084404 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229946 4.531261 5.380500 4.746116 43 H 6.824897 5.582394 6.726440 8.406801 9.392208 44 H 7.343717 8.397074 3.696919 4.730602 7.236887 45 H 8.041543 6.769428 7.498297 9.374964 11.223648 46 H 5.571449 4.960352 4.414122 6.080508 9.535817 47 H 9.781385 8.572682 8.856059 10.817468 13.327508 48 H 7.893318 7.246081 6.471601 8.144154 11.961388 41 42 43 44 45 41 H 0.000000 42 H 6.270408 0.000000 43 H 10.538095 7.690098 0.000000 44 H 5.901803 4.173888 9.359796 0.000000 45 H 11.716021 9.236482 2.258454 10.086073 0.000000 46 H 8.545643 8.016629 4.805355 7.441639 4.302783 47 H 13.268019 11.114355 4.709241 11.235082 2.453103 48 H 10.587964 10.143649 6.355129 8.950300 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690526 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618325090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3285 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003192 -0.000002364 2 9 0.000000424 -0.000002762 -0.000000786 3 9 -0.000000113 0.000000774 -0.000000178 4 8 -0.000000281 0.000001489 0.000000613 5 7 -0.000000161 -0.000001281 0.000003088 6 7 -0.000000019 -0.000000149 -0.000001389 7 7 -0.000000505 0.000000232 0.000004019 8 7 -0.000000448 -0.000001384 0.000005509 9 7 -0.000000444 0.000003356 -0.000000007 10 6 0.000000026 -0.000000082 0.000000147 11 6 0.000000315 -0.000000458 -0.000001673 12 6 0.000000042 -0.000001508 0.000001381 13 6 -0.000000055 0.000000154 -0.000000012 14 6 0.000000220 0.000001061 -0.000003011 15 6 0.000000338 -0.000001051 -0.000001822 16 6 0.000000244 -0.000001191 -0.000000370 17 6 -0.000000247 0.000001748 0.000000399 18 6 0.000000367 -0.000000976 -0.000001643 19 6 0.000000197 -0.000001030 -0.000000435 20 6 -0.000000274 0.000001981 0.000000292 21 6 -0.000000132 -0.000002257 0.000004073 22 6 0.000000566 -0.000002709 -0.000001956 23 6 -0.000000055 0.000000579 -0.000000132 24 6 0.000000168 -0.000000068 -0.000001290 25 6 -0.000000655 0.000000065 0.000005456 26 6 0.000000324 -0.000000888 -0.000001452 27 6 -0.000000125 0.000001656 -0.000000756 28 6 0.000000131 -0.000000022 -0.000001126 29 6 -0.000000300 0.000002533 -0.000000398 30 6 -0.000000169 0.000001706 -0.000000605 31 6 -0.000000254 0.000002636 -0.000000307 32 1 0.000000471 -0.000001551 -0.000002241 33 1 0.000000004 -0.000001576 0.000001499 34 1 0.000000251 -0.000002762 0.000000946 35 1 0.000000012 0.000002143 -0.000002599 36 1 0.000000166 0.000001455 -0.000003068 37 1 0.000000394 0.000000702 -0.000004315 38 1 -0.000000406 0.000001554 0.000001863 39 1 -0.000000435 0.000002820 0.000000684 40 1 0.000000353 -0.000002118 -0.000000791 41 1 -0.000000482 0.000003213 0.000000573 42 1 0.000000009 -0.000003476 0.000003714 43 1 0.000000761 -0.000003649 -0.000002198 44 1 -0.000000855 0.000001019 0.000006414 45 1 0.000000493 -0.000002223 -0.000001880 46 1 -0.000000226 0.000002277 -0.000000559 47 1 0.000000233 -0.000000657 -0.000001317 48 1 -0.000000495 0.000003869 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006414 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000020 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= -5.46D-12 DEPred=-5.09D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00047 0.00235 0.00279 0.00330 0.00526 Eigenvalues --- 0.00729 0.00966 0.01392 0.01420 0.01476 Eigenvalues --- 0.01744 0.01774 0.01902 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02109 0.02118 0.02131 Eigenvalues --- 0.02133 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02404 Eigenvalues --- 0.02446 0.02613 0.02933 0.03767 0.04690 Eigenvalues --- 0.04781 0.04896 0.05399 0.05507 0.05604 Eigenvalues --- 0.05624 0.05824 0.05877 0.06449 0.07198 Eigenvalues --- 0.07986 0.08337 0.08358 0.09420 0.12642 Eigenvalues --- 0.14084 0.14914 0.15607 0.15981 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16019 Eigenvalues --- 0.16029 0.16062 0.16137 0.16431 0.17147 Eigenvalues --- 0.17984 0.18922 0.19439 0.20143 0.21989 Eigenvalues --- 0.22444 0.22750 0.23016 0.23960 0.23981 Eigenvalues --- 0.24289 0.24547 0.24874 0.24908 0.25004 Eigenvalues --- 0.25099 0.25507 0.25759 0.26150 0.26387 Eigenvalues --- 0.27270 0.28106 0.28707 0.29172 0.30423 Eigenvalues --- 0.31532 0.31986 0.33920 0.34315 0.34438 Eigenvalues --- 0.34541 0.34670 0.34704 0.34846 0.35115 Eigenvalues --- 0.35383 0.35435 0.35455 0.35535 0.35604 Eigenvalues --- 0.35665 0.35672 0.35753 0.35938 0.36128 Eigenvalues --- 0.36474 0.40822 0.41125 0.41512 0.41816 Eigenvalues --- 0.41995 0.42731 0.43909 0.44415 0.45339 Eigenvalues --- 0.45658 0.46193 0.46333 0.46917 0.47098 Eigenvalues --- 0.47235 0.48118 0.48946 0.49487 0.50800 Eigenvalues --- 0.51147 0.53249 0.53693 0.54928 0.59579 Eigenvalues --- 0.62739 0.63317 1.25532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.28169501D-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: 0.74453 0.25547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 -0.00000 0.00000 0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 -0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 -0.00000 -0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 -0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 0.00000 -0.00000 0.00000 0.00000 2.78602 R34 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 0.00000 -0.00000 0.00000 0.00000 2.65938 R41 2.65825 0.00000 -0.00000 0.00000 0.00000 2.65825 R42 2.04315 -0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 -0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 0.00000 0.00000 -0.00000 0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 0.00000 0.00000 -0.00000 0.00000 2.70517 A1 1.55784 0.00000 0.00000 0.00000 0.00000 1.55784 A2 1.87579 0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90661 -0.00000 -0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 0.00000 0.00000 0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 -0.00000 -0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 -0.00000 0.00000 -0.00000 -0.00000 1.87057 A10 1.90410 0.00000 -0.00000 0.00000 0.00000 1.90410 A11 1.93054 -0.00000 -0.00000 -0.00000 -0.00000 1.93054 A12 1.91937 0.00000 0.00000 0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 -0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 0.00000 0.00000 0.00000 0.00000 1.85178 A18 1.91831 -0.00000 -0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 -0.00000 -0.00000 0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95458 -0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88922 -0.00000 0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 0.00000 -0.00000 -0.00000 -0.00000 1.87314 A24 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 -0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A27 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A29 2.02764 0.00000 0.00000 0.00000 0.00000 2.02764 A30 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A31 1.93232 0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 -0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 -0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 -0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 0.00000 0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 0.00000 0.00000 0.00000 0.00000 2.10644 A38 2.19746 -0.00000 -0.00000 -0.00000 -0.00000 2.19746 A39 2.08124 0.00000 0.00000 0.00000 0.00000 2.08124 A40 2.04056 -0.00000 -0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 -0.00000 0.00000 0.00000 0.00000 2.16139 A42 2.13339 0.00000 0.00000 0.00000 0.00000 2.13339 A43 2.05935 -0.00000 0.00000 -0.00000 -0.00000 2.05935 A44 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A45 1.99847 -0.00000 -0.00000 -0.00000 -0.00000 1.99847 A46 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A47 2.20753 0.00000 -0.00000 -0.00000 -0.00000 2.20753 A48 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 A49 2.11156 0.00000 0.00000 0.00000 0.00000 2.11157 A50 2.12523 -0.00000 -0.00000 -0.00000 -0.00000 2.12523 A51 2.06733 -0.00000 -0.00000 -0.00000 -0.00000 2.06733 A52 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A53 2.09509 -0.00000 -0.00000 -0.00000 -0.00000 2.09509 A54 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A55 2.14362 -0.00000 -0.00000 0.00000 0.00000 2.14362 A56 2.21030 -0.00000 -0.00000 -0.00000 -0.00000 2.21030 A57 1.92708 -0.00000 -0.00000 -0.00000 -0.00000 1.92708 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25204 0.00000 -0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A61 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A62 2.13023 -0.00000 -0.00000 -0.00000 -0.00000 2.13023 A63 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 0.00000 -0.00000 0.00000 0.00000 2.08895 A65 2.06939 0.00000 0.00000 -0.00000 0.00000 2.06939 A66 2.00304 0.00000 0.00000 -0.00000 -0.00000 2.00304 A67 2.12314 -0.00000 0.00000 0.00000 0.00000 2.12314 A68 2.15699 0.00000 -0.00000 0.00000 0.00000 2.15699 A69 2.11125 -0.00000 -0.00000 0.00000 -0.00000 2.11125 A70 2.10093 -0.00000 -0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A73 2.07504 0.00000 0.00000 -0.00000 0.00000 2.07504 A74 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A75 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 0.00000 0.00000 -0.00000 0.00000 2.09786 A77 2.09261 0.00000 -0.00000 0.00000 0.00000 2.09261 A78 2.09241 0.00000 -0.00000 0.00000 0.00000 2.09241 A79 2.09864 -0.00000 0.00000 -0.00000 -0.00000 2.09864 A80 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A81 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A82 2.09635 -0.00000 -0.00000 -0.00000 -0.00000 2.09635 A83 2.09774 -0.00000 -0.00000 -0.00000 -0.00000 2.09774 A84 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 A85 3.14128 -0.00000 -0.00000 0.00000 0.00000 3.14128 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.11241 -0.00000 -0.00000 -0.00000 -0.00000 3.11241 D3 -0.00337 0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D4 3.13642 0.00000 -0.00000 -0.00000 -0.00000 3.13642 D5 -2.79858 -0.00000 -0.00000 0.00000 0.00000 -2.79858 D6 -0.72103 0.00000 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0.00000 -0.00000 0.00000 -3.14060 D115 3.14009 -0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 -0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 -0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.960515D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780909 2.572260 2 9 0 -3.577341 -1.136274 1.744342 3 9 0 -7.049909 -1.127337 -1.418435 4 8 0 -0.882373 0.272396 -1.281081 5 7 0 -2.120713 2.064547 0.710558 6 7 0 1.551155 -1.021297 0.240929 7 7 0 -1.798163 2.770301 -0.409751 8 7 0 -3.446295 3.818325 0.732264 9 7 0 8.666422 1.000876 -1.655613 10 6 0 -1.573272 -0.218159 -0.146844 11 6 0 -0.893380 -1.576332 0.259446 12 6 0 -1.441644 0.809758 1.013131 13 6 0 -3.058381 -0.467109 -0.481312 14 6 0 -0.817612 -2.547507 -0.933175 15 6 0 0.479493 -1.402481 0.870246 16 6 0 -3.987397 -0.909372 0.465900 17 6 0 -3.547801 -0.261060 -1.777300 18 6 0 2.665540 -0.992953 1.063001 19 6 0 -5.327073 -1.138782 0.185808 20 6 0 -4.884927 -0.477251 -2.110786 21 6 0 -3.103636 2.706004 1.371671 22 6 0 2.425694 -1.374101 2.362068 23 6 0 -5.752340 -0.912705 -1.117647 24 6 0 3.960453 -0.571714 0.497924 25 6 0 -2.624328 3.807027 -0.349973 26 6 0 5.141012 -0.581966 1.263837 27 6 0 4.030825 -0.145520 -0.840798 28 6 0 6.350719 -0.179128 0.716412 29 6 0 5.235833 0.259281 -1.399633 30 6 0 6.407327 0.245881 -0.623353 31 6 0 7.653040 0.662085 -1.192740 32 1 0 -1.533320 -2.017701 1.027846 33 1 0 -0.382970 1.023827 1.172529 34 1 0 -1.872121 0.422265 1.935398 35 1 0 -0.168153 -2.145896 -1.711963 36 1 0 -1.810501 -2.718544 -1.355965 37 1 0 -0.414831 -3.509282 -0.604627 38 1 0 -1.071419 1.229951 -1.348821 39 1 0 -2.850924 0.070878 -2.537048 40 1 0 -6.007321 -1.479779 0.956436 41 1 0 -5.251096 -0.314255 -3.117770 42 1 0 -3.525301 2.337407 2.295946 43 1 0 3.115135 -1.436375 3.190833 44 1 0 -2.626052 4.575616 -1.110389 45 1 0 5.121403 -0.910246 2.297136 46 1 0 3.125328 -0.135442 -1.435063 47 1 0 7.252967 -0.192635 1.317757 48 1 0 5.276219 0.586501 -2.432809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666220 4.289568 6.325869 0.000000 5 N 5.154888 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148367 4.819294 7 N 6.014039 4.802804 6.617391 2.799539 1.362798 8 N 7.242958 5.058610 6.486225 4.816727 2.198494 9 N 9.384426 12.885529 15.861546 9.583864 11.094703 10 C 3.911113 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742413 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921232 4.095946 6.410451 2.842021 5.066653 15 C 1.766576 4.158463 7.874367 3.047638 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690408 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696978 21 C 6.043965 3.889265 6.168652 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189103 5.934779 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660981 11.189693 5.227843 6.631415 25 C 7.158401 5.452579 6.713816 4.049072 2.101093 26 C 4.723447 8.749160 12.494421 6.594521 7.748728 27 C 4.999806 8.096217 11.139134 4.950557 6.718074 28 C 6.101270 10.026920 13.602702 7.517411 8.763519 29 C 6.319728 9.460665 12.363758 6.119368 7.863247 30 C 6.794939 10.354223 13.550465 7.319361 8.821243 31 C 8.222377 11.746574 14.813159 8.544761 10.055629 32 H 2.777992 2.338440 6.099983 3.316537 4.136478 33 H 3.337735 3.898335 7.469182 2.614240 2.077562 34 H 3.493813 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958623 6.962915 2.558106 5.235354 36 H 4.789179 3.903487 5.476061 3.132531 5.219646 37 H 3.803767 4.598945 7.096493 3.870048 5.975560 38 H 5.273286 4.631018 6.426819 0.978386 2.457359 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952458 3.517590 6.182551 4.903515 2.135597 43 H 2.455796 6.853585 11.165526 6.236824 6.769218 44 H 8.090564 6.456015 7.224201 4.646209 3.142719 45 H 4.452413 8.719221 12.727664 7.088554 7.988420 46 H 4.933948 7.485723 10.223482 4.031340 6.079850 47 H 6.797644 10.879706 14.592213 8.553009 9.660716 48 H 7.142749 9.939923 12.485977 6.273228 8.171901 6 7 8 9 10 6 N 0.000000 7 N 5.100738 0.000000 8 N 6.974084 2.262496 0.000000 9 N 7.636301 10.686000 12.663249 0.000000 10 C 3.249222 3.008420 4.535884 10.421793 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456182 1.555469 13 C 4.698572 3.474779 4.470815 11.874551 1.542528 14 C 3.052686 5.432728 7.085723 10.151840 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544249 4.370298 4.766011 12.971854 2.584807 17 C 5.536295 3.757735 4.790574 12.279843 2.561053 18 C 1.385085 6.021273 7.785391 6.883081 4.475664 19 C 6.879452 5.299889 5.329995 14.275394 3.879333 20 C 6.873842 4.792518 5.348324 13.639323 3.858919 21 C 6.069467 2.209493 1.327974 12.272171 3.632992 22 C 2.321319 6.534525 8.006110 7.792879 4.860306 23 C 7.429574 5.449878 5.578768 14.555134 4.346201 24 C 2.464323 6.719717 8.613203 5.408965 5.582369 25 C 6.410658 1.326997 1.359042 11.707272 4.165105 26 C 3.758513 7.886110 9.663693 4.843253 6.870516 27 C 2.843569 6.531839 8.607782 4.844266 5.647367 28 C 4.896034 8.739088 10.581179 3.518721 7.970970 29 C 4.231806 7.534068 9.622428 3.519153 6.939837 30 C 5.092655 8.587689 10.568534 2.595976 8.008268 31 C 6.490161 9.715085 11.698834 1.164463 9.327034 32 H 3.335573 5.006176 6.148662 10.970301 2.149383 33 H 2.965004 2.748919 4.169774 9.481055 2.167970 34 H 4.083371 3.319408 3.931765 11.148590 2.198906 35 H 2.834525 5.340570 7.231348 9.378437 2.853091 36 H 4.090409 5.569820 7.054585 11.121591 2.787504 37 H 3.281788 6.433098 8.041820 10.193883 3.518955 38 H 3.804381 1.944913 4.082968 9.745365 1.947724 39 H 5.318675 3.594522 5.008615 11.588404 2.725621 40 H 7.606096 6.135687 5.888889 15.109440 4.740221 41 H 7.619146 5.363823 5.929442 14.055774 4.728850 42 H 6.424514 3.239012 2.155101 12.885621 4.038385 43 H 3.364558 7.402758 8.758355 7.761766 5.882627 44 H 7.113406 2.106052 2.154450 11.857319 5.001703 45 H 4.121528 8.291807 9.910280 5.643028 7.160356 46 H 2.464084 5.808216 7.969680 5.660706 4.872698 47 H 5.861476 9.679165 11.441364 3.501893 8.946967 48 H 4.859012 7.675195 9.825711 3.502745 7.265579 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485668 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852709 20 C 4.770580 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641678 6.243599 4.770172 2.452354 23 C 5.093750 5.107758 2.803729 5.201745 6.559524 24 C 4.962442 5.599693 7.087586 5.364859 3.598039 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197697 6.732838 8.383840 6.647963 4.749517 27 C 5.244574 5.856410 7.105596 5.411600 4.137582 28 C 7.391750 7.860462 9.489395 7.727569 5.999296 29 C 6.609786 7.121317 8.376451 6.688785 5.525991 30 C 7.576287 8.037561 9.493585 7.752339 6.331442 31 C 8.953248 9.359538 10.794246 9.062053 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217086 3.561775 1.090688 2.764040 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451448 5.661957 43 H 4.967978 5.527362 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385410 6.905119 8.650145 6.956107 4.881151 46 H 4.593205 5.267285 6.265612 4.649379 3.730988 47 H 8.330523 8.757503 10.470715 8.703239 6.895212 48 H 7.070363 7.553412 8.624615 7.014677 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830456 4.349341 6.860099 4.596990 5.043176 22 C 6.703668 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851562 1.474298 9.310055 9.222529 25 C 4.976748 4.409013 7.281415 5.661530 5.154204 26 C 9.169064 9.211241 2.517380 10.538168 10.579154 27 C 8.159829 7.637143 2.491304 9.466295 9.011857 28 C 10.366902 10.208134 3.789852 11.729164 11.589723 29 C 9.482296 8.807134 3.773468 10.772334 10.172414 30 C 10.515292 10.034598 4.287128 11.843487 11.412730 31 C 11.862560 11.254010 5.718625 13.176754 12.623055 32 H 2.750758 3.874631 4.322242 3.984230 4.843271 33 H 4.150720 4.513156 3.656885 5.485859 5.770703 34 H 2.899495 4.130250 4.832628 4.175479 5.124231 35 H 4.567133 3.870258 4.130318 5.588404 5.019103 36 H 3.366181 3.038908 5.372523 4.151986 3.878820 37 H 4.546294 4.662790 4.312955 5.511277 5.607449 38 H 4.046337 2.922187 4.972228 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755552 4.831549 7.137083 4.447803 5.402793 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867115 4.968684 7.983328 6.452130 5.624480 45 H 9.291053 9.600915 2.749762 10.662109 10.942756 46 H 7.402937 6.683079 2.680868 8.664697 8.045969 47 H 11.295360 11.235687 4.663678 12.666251 12.616038 48 H 9.821137 8.888834 4.640152 11.057285 10.221749 21 22 23 24 25 21 C 0.000000 22 C 6.942740 0.000000 23 C 5.129073 8.899526 0.000000 24 C 7.836340 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713987 7.953090 0.000000 26 C 8.876744 3.034228 11.155535 1.407283 9.064664 27 C 7.995420 3.787375 9.817105 1.406687 7.755940 28 C 9.906471 4.420629 12.263195 2.432125 9.878161 29 C 9.122134 4.971440 11.054095 2.432667 8.687371 30 C 10.024508 5.233592 12.224736 2.812990 9.712224 31 C 11.245439 6.641375 13.497771 4.244502 10.780779 32 H 4.989739 4.227075 4.860482 5.705545 6.084089 33 H 3.204903 3.879904 6.150220 4.676127 3.884315 34 H 2.655161 4.677627 5.114619 6.088781 4.152752 35 H 6.454982 4.890955 5.749532 4.940349 6.582181 36 H 6.207892 5.794536 4.342344 6.430373 6.652624 37 H 7.054446 4.629132 5.957719 5.384054 7.646901 38 H 3.702663 5.725521 5.153197 5.654750 3.170259 39 H 4.720788 7.343841 3.376441 7.484573 4.335142 40 H 5.111221 8.550012 2.165273 10.019547 6.411058 41 H 5.821394 9.491312 2.147063 9.899099 5.616545 42 H 1.080717 7.013844 5.213017 8.229968 3.157914 43 H 7.690368 1.079841 9.872657 2.951942 8.542365 44 H 3.143907 8.542671 6.316280 8.512562 1.081186 45 H 9.032443 2.736096 11.397326 2.167849 9.447550 46 H 7.399430 4.054869 8.917280 2.150396 7.055425 47 H 10.754731 5.078288 13.250952 3.414158 10.786083 48 H 9.443957 5.912724 11.207425 3.414952 8.782290 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160893 8.101568 7.543125 8.420460 33 H 5.753371 4.990235 6.855487 6.226676 7.066720 34 H 7.116425 6.547856 8.334429 7.853153 8.667617 35 H 6.283987 4.732003 7.229168 5.923301 7.081145 36 H 7.729932 6.403666 8.794821 7.649847 8.766825 37 H 6.551925 5.579832 7.655568 6.838428 7.787389 38 H 6.978776 5.308757 7.831910 6.381708 7.578017 39 H 8.873780 7.091020 9.763080 8.168528 9.455584 40 H 11.188649 10.284681 12.428614 11.618257 12.633175 41 H 11.281225 9.558616 12.219710 10.642209 11.935439 42 H 9.202878 8.549803 10.313275 9.733107 10.561907 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621064 8.165526 10.321202 8.973497 10.029245 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384677 3.255017 0.000000 34 H 10.028532 2.625238 1.778038 0.000000 35 H 8.326188 3.063767 4.291105 4.775165 0.000000 36 H 10.050567 2.500113 4.736715 4.549896 1.775377 37 H 9.101467 2.478064 4.869125 4.902294 1.773658 38 H 8.744313 4.050820 2.621766 3.475569 3.513418 39 H 10.606128 4.336671 4.556300 4.591765 3.576606 40 H 13.993284 4.506788 6.160200 4.655751 6.454451 41 H 13.083413 5.823205 6.625389 6.123270 5.582787 42 H 11.829325 4.954092 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468399 5.943131 44 H 10.999193 7.016975 4.781039 5.205338 7.182053 45 H 4.589187 6.864612 5.941675 7.128522 6.751230 46 H 4.603797 5.595696 4.522343 6.053556 3.868542 47 H 2.682014 8.978517 7.733589 9.166615 8.250301 48 H 2.681933 8.070181 6.724294 8.378960 6.134069 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202860 4.741977 2.433511 0.000000 40 H 4.949246 6.150751 6.084404 4.956996 0.000000 41 H 4.552170 6.317716 4.794106 2.499278 4.304588 42 H 6.468356 7.229946 4.531260 5.380499 4.746116 43 H 6.824897 5.582394 6.726439 8.406800 9.392210 44 H 7.343718 8.397075 3.696919 4.730602 7.236888 45 H 8.041541 6.769424 7.498299 9.374963 11.223651 46 H 5.571451 4.960356 4.414115 6.080504 9.535815 47 H 9.781383 8.572679 8.856060 10.817467 13.327510 48 H 7.893320 7.246084 6.471596 8.144150 11.961386 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690100 0.000000 44 H 5.901803 4.173888 9.359795 0.000000 45 H 11.716021 9.236489 2.258455 10.086078 0.000000 46 H 8.545639 8.016624 4.805355 7.441630 4.302783 47 H 13.268017 11.114361 4.709241 11.235085 2.453103 48 H 10.587959 10.143645 6.355129 8.950291 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618416225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2304 1777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 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 0.000000644 -0.000003180 -0.000002396 2 9 0.000000436 -0.000002767 -0.000000776 3 9 -0.000000101 0.000000770 -0.000000171 4 8 -0.000000282 0.000001513 0.000000611 5 7 -0.000000099 -0.000001267 0.000003007 6 7 -0.000000053 -0.000000158 -0.000001438 7 7 -0.000000533 0.000000155 0.000004104 8 7 -0.000000457 -0.000001316 0.000005457 9 7 -0.000000375 0.000003379 -0.000000037 10 6 0.000000018 -0.000000073 0.000000151 11 6 0.000000362 -0.000000446 -0.000001661 12 6 0.000000009 -0.000001459 0.000001384 13 6 -0.000000047 0.000000165 -0.000000035 14 6 0.000000207 0.000001061 -0.000003003 15 6 0.000000333 -0.000001062 -0.000001779 16 6 0.000000263 -0.000001191 -0.000000356 17 6 -0.000000266 0.000001736 0.000000387 18 6 0.000000404 -0.000000964 -0.000001576 19 6 0.000000167 -0.000001040 -0.000000438 20 6 -0.000000259 0.000001984 0.000000305 21 6 -0.000000087 -0.000002315 0.000004069 22 6 0.000000560 -0.000002725 -0.000001946 23 6 -0.000000060 0.000000596 -0.000000161 24 6 0.000000158 -0.000000063 -0.000001314 25 6 -0.000000676 0.000000072 0.000005479 26 6 0.000000367 -0.000000874 -0.000001440 27 6 -0.000000097 0.000001661 -0.000000788 28 6 0.000000146 0.000000024 -0.000001232 29 6 -0.000000208 0.000002523 -0.000000350 30 6 -0.000000108 0.000001725 -0.000000633 31 6 -0.000000499 0.000002554 -0.000000196 32 1 0.000000457 -0.000001549 -0.000002251 33 1 -0.000000006 -0.000001578 0.000001495 34 1 0.000000255 -0.000002762 0.000000949 35 1 0.000000015 0.000002144 -0.000002603 36 1 0.000000160 0.000001451 -0.000003073 37 1 0.000000395 0.000000699 -0.000004317 38 1 -0.000000395 0.000001541 0.000001863 39 1 -0.000000449 0.000002811 0.000000686 40 1 0.000000349 -0.000002119 -0.000000785 41 1 -0.000000480 0.000003212 0.000000582 42 1 -0.000000007 -0.000003482 0.000003744 43 1 0.000000750 -0.000003652 -0.000002209 44 1 -0.000000856 0.000001018 0.000006412 45 1 0.000000482 -0.000002214 -0.000001866 46 1 -0.000000235 0.000002263 -0.000000564 47 1 0.000000202 -0.000000648 -0.000001313 48 1 -0.000000504 0.000003849 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006412 RMS 0.000001749 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 0.000000030 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00042 0.00236 0.00294 0.00335 0.00529 Eigenvalues --- 0.00726 0.00964 0.01393 0.01416 0.01475 Eigenvalues --- 0.01744 0.01766 0.01896 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02272 0.02405 Eigenvalues --- 0.02446 0.02629 0.02936 0.03761 0.04737 Eigenvalues --- 0.04802 0.04908 0.05400 0.05508 0.05618 Eigenvalues --- 0.05632 0.05835 0.05882 0.06464 0.07206 Eigenvalues --- 0.07923 0.08350 0.08384 0.09419 0.12651 Eigenvalues --- 0.14204 0.14945 0.15665 0.15982 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16020 Eigenvalues --- 0.16029 0.16066 0.16141 0.16457 0.17141 Eigenvalues --- 0.17970 0.18942 0.19528 0.20221 0.21999 Eigenvalues --- 0.22446 0.22771 0.23025 0.23968 0.23996 Eigenvalues --- 0.24302 0.24574 0.24877 0.24922 0.25005 Eigenvalues --- 0.25098 0.25514 0.25760 0.26179 0.26392 Eigenvalues --- 0.27313 0.28071 0.28717 0.29245 0.30629 Eigenvalues --- 0.31549 0.31947 0.33580 0.34352 0.34442 Eigenvalues --- 0.34541 0.34648 0.34703 0.34832 0.35122 Eigenvalues --- 0.35418 0.35437 0.35456 0.35534 0.35604 Eigenvalues --- 0.35664 0.35675 0.35761 0.35964 0.36168 Eigenvalues --- 0.36310 0.40801 0.41095 0.41625 0.41821 Eigenvalues --- 0.42005 0.42771 0.43920 0.44344 0.45242 Eigenvalues --- 0.45661 0.46193 0.46278 0.47042 0.47092 Eigenvalues --- 0.47280 0.48130 0.48956 0.49634 0.50786 Eigenvalues --- 0.51161 0.53239 0.53705 0.54949 0.59338 Eigenvalues --- 0.62594 0.63350 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.05492794D-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: 0.32562 0.67438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 -0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 -0.00000 0.00000 0.00000 2.50766 R13 2.50951 0.00000 -0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90997 0.00000 -0.00000 0.00000 0.00000 2.90997 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 0.00000 -0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 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0.00000 -0.00000 -3.14060 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 -0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.045727D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780911 2.572260 2 9 0 -3.577341 -1.136275 1.744342 3 9 0 -7.049909 -1.127336 -1.418435 4 8 0 -0.882373 0.272396 -1.281081 5 7 0 -2.120712 2.064547 0.710558 6 7 0 1.551154 -1.021298 0.240929 7 7 0 -1.798162 2.770301 -0.409751 8 7 0 -3.446293 3.818326 0.732264 9 7 0 8.666421 1.000878 -1.655613 10 6 0 -1.573272 -0.218159 -0.146844 11 6 0 -0.893380 -1.576333 0.259446 12 6 0 -1.441644 0.809757 1.013132 13 6 0 -3.058381 -0.467109 -0.481312 14 6 0 -0.817613 -2.547507 -0.933175 15 6 0 0.479493 -1.402482 0.870246 16 6 0 -3.987397 -0.909372 0.465900 17 6 0 -3.547801 -0.261059 -1.777300 18 6 0 2.665540 -0.992954 1.063001 19 6 0 -5.327073 -1.138782 0.185808 20 6 0 -4.884927 -0.477250 -2.110786 21 6 0 -3.103635 2.706004 1.371671 22 6 0 2.425694 -1.374103 2.362068 23 6 0 -5.752341 -0.912704 -1.117647 24 6 0 3.960453 -0.571714 0.497924 25 6 0 -2.624326 3.807027 -0.349973 26 6 0 5.141011 -0.581963 1.263838 27 6 0 4.030825 -0.145523 -0.840799 28 6 0 6.350718 -0.179124 0.716413 29 6 0 5.235833 0.259278 -1.399634 30 6 0 6.407327 0.245882 -0.623353 31 6 0 7.653039 0.662086 -1.192740 32 1 0 -1.533320 -2.017702 1.027846 33 1 0 -0.382970 1.023826 1.172529 34 1 0 -1.872122 0.422265 1.935398 35 1 0 -0.168154 -2.145897 -1.711963 36 1 0 -1.810501 -2.718544 -1.355966 37 1 0 -0.414831 -3.509282 -0.604628 38 1 0 -1.071418 1.229951 -1.348821 39 1 0 -2.850924 0.070878 -2.537048 40 1 0 -6.007321 -1.479779 0.956436 41 1 0 -5.251096 -0.314254 -3.117770 42 1 0 -3.525300 2.337408 2.295946 43 1 0 3.115135 -1.436377 3.190832 44 1 0 -2.626050 4.575616 -1.110388 45 1 0 5.121402 -0.910240 2.297137 46 1 0 3.125328 -0.135448 -1.435064 47 1 0 7.252966 -0.192628 1.317759 48 1 0 5.276219 0.586497 -2.432811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666220 4.289567 6.325869 0.000000 5 N 5.154889 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148366 4.819293 7 N 6.014039 4.802804 6.617391 2.799538 1.362798 8 N 7.242958 5.058611 6.486226 4.816727 2.198494 9 N 9.384426 12.885528 15.861545 9.583863 11.094701 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396854 2.406479 3.868572 12 C 3.742413 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095946 6.410451 2.842021 5.066652 15 C 1.766576 4.158463 7.874368 3.047638 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281587 10.028237 4.436610 5.690407 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696978 21 C 6.043966 3.889266 6.168652 4.230077 1.347099 22 C 1.723992 6.039419 10.204909 5.189103 5.934779 23 C 7.538369 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660980 11.189693 5.227842 6.631413 25 C 7.158401 5.452580 6.713817 4.049072 2.101093 26 C 4.723447 8.749160 12.494421 6.594519 7.748725 27 C 4.999806 8.096218 11.139134 4.950557 6.718075 28 C 6.101270 10.026920 13.602701 7.517409 8.763516 29 C 6.319728 9.460665 12.363758 6.119368 7.863247 30 C 6.794939 10.354223 13.550464 7.319360 8.821241 31 C 8.222377 11.746573 14.813158 8.544759 10.055627 32 H 2.777992 2.338439 6.099983 3.316537 4.136478 33 H 3.337735 3.898335 7.469182 2.614240 2.077562 34 H 3.493814 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958623 6.962915 2.558106 5.235354 36 H 4.789179 3.903486 5.476061 3.132531 5.219646 37 H 3.803767 4.598944 7.096493 3.870048 5.975560 38 H 5.273286 4.631018 6.426819 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952460 3.517591 6.182552 4.903515 2.135597 43 H 2.455797 6.853585 11.165527 6.236824 6.769219 44 H 8.090564 6.456016 7.224201 4.646208 3.142719 45 H 4.452413 8.719220 12.727664 7.088552 7.988416 46 H 4.933948 7.485723 10.223482 4.031341 6.079853 47 H 6.797644 10.879705 14.592213 8.553008 9.660712 48 H 7.142749 9.939923 12.485977 6.273228 8.171902 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685997 12.663246 0.000000 10 C 3.249222 3.008419 4.535884 10.421793 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456181 1.555468 13 C 4.698571 3.474779 4.470816 11.874551 1.542528 14 C 3.052686 5.432728 7.085723 10.151840 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766012 12.971854 2.584807 17 C 5.536294 3.757735 4.790574 12.279842 2.561053 18 C 1.385085 6.021272 7.785390 6.883081 4.475663 19 C 6.879451 5.299890 5.329997 14.275393 3.879333 20 C 6.873842 4.792518 5.348325 13.639322 3.858919 21 C 6.069466 2.209493 1.327974 12.272169 3.632992 22 C 2.321319 6.534525 8.006110 7.792879 4.860306 23 C 7.429573 5.449878 5.578769 14.555133 4.346201 24 C 2.464324 6.719715 8.613201 5.408965 5.582369 25 C 6.410657 1.326997 1.359042 11.707269 4.165105 26 C 3.758514 7.886107 9.663689 4.843253 6.870515 27 C 2.843569 6.531839 8.607782 4.844266 5.647367 28 C 4.896034 8.739084 10.581175 3.518721 7.970969 29 C 4.231806 7.534068 9.622427 3.519153 6.939837 30 C 5.092655 8.587686 10.568532 2.595976 8.008268 31 C 6.490161 9.715083 11.698831 1.164463 9.327033 32 H 3.335573 5.006176 6.148662 10.970301 2.149383 33 H 2.965003 2.748919 4.169773 9.481054 2.167970 34 H 4.083371 3.319408 3.931765 11.148589 2.198906 35 H 2.834525 5.340569 7.231348 9.378438 2.853091 36 H 4.090409 5.569820 7.054586 11.121592 2.787504 37 H 3.281788 6.433097 8.041820 10.193884 3.518955 38 H 3.804380 1.944913 4.082968 9.745364 1.947724 39 H 5.318674 3.594521 5.008615 11.588402 2.725621 40 H 7.606096 6.135688 5.888891 15.109440 4.740221 41 H 7.619146 5.363823 5.929443 14.055773 4.728850 42 H 6.424514 3.239012 2.155101 12.885620 4.038385 43 H 3.364558 7.402758 8.758356 7.761767 5.882627 44 H 7.113405 2.106052 2.154450 11.857315 5.001703 45 H 4.121528 8.291802 9.910275 5.643028 7.160355 46 H 2.464083 5.808218 7.969682 5.660706 4.872699 47 H 5.861476 9.679160 11.441358 3.501893 8.946965 48 H 4.859012 7.675196 9.825712 3.502745 7.265579 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485668 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852709 20 C 4.770580 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093750 5.107758 2.803729 5.201745 6.559524 24 C 4.962442 5.599692 7.087585 5.364859 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197697 6.732836 8.383839 6.647964 4.749517 27 C 5.244574 5.856410 7.105596 5.411600 4.137582 28 C 7.391750 7.860460 9.489395 7.727570 5.999296 29 C 6.609786 7.121318 8.376451 6.688784 5.525991 30 C 7.576287 8.037561 9.493584 7.752339 6.331442 31 C 8.953248 9.359537 10.794245 9.062053 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785883 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217086 3.561775 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137285 2.884605 3.974480 6.451448 5.661958 43 H 4.967978 5.527363 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021749 45 H 6.385410 6.905116 8.650144 6.956109 4.881151 46 H 4.593205 5.267287 6.265612 4.649377 3.730988 47 H 8.330523 8.757500 10.470714 8.703240 6.895212 48 H 7.070363 7.553413 8.624615 7.014676 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870850 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830457 4.349341 6.860098 4.596991 5.043176 22 C 6.703668 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851562 1.474298 9.310055 9.222529 25 C 4.976749 4.409013 7.281414 5.661531 5.154204 26 C 9.169064 9.211240 2.517380 10.538167 10.579153 27 C 8.159829 7.637143 2.491304 9.466295 9.011856 28 C 10.366901 10.208133 3.789852 11.729163 11.589722 29 C 9.482295 8.807133 3.773468 10.772334 10.172414 30 C 10.515292 10.034597 4.287128 11.843486 11.412729 31 C 11.862559 11.254009 5.718625 13.176753 12.623054 32 H 2.750758 3.874631 4.322242 3.984230 4.843271 33 H 4.150720 4.513156 3.656885 5.485859 5.770703 34 H 2.899495 4.130250 4.832628 4.175479 5.124230 35 H 4.567132 3.870258 4.130318 5.588404 5.019103 36 H 3.366181 3.038908 5.372523 4.151986 3.878820 37 H 4.546294 4.662790 4.312955 5.511277 5.607450 38 H 4.046337 2.922187 4.972227 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755553 4.831550 7.137083 4.447804 5.402793 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867115 4.968685 7.983327 6.452131 5.624481 45 H 9.291052 9.600914 2.749762 10.662109 10.942755 46 H 7.402937 6.683080 2.680868 8.664698 8.045969 47 H 11.295359 11.235685 4.663678 12.666250 12.616037 48 H 9.821137 8.888834 4.640152 11.057285 10.221749 21 22 23 24 25 21 C 0.000000 22 C 6.942740 0.000000 23 C 5.129074 8.899526 0.000000 24 C 7.836339 2.544473 9.852142 0.000000 25 C 2.099059 7.726705 5.713988 7.953088 0.000000 26 C 8.876741 3.034228 11.155535 1.407283 9.064660 27 C 7.995421 3.787375 9.817105 1.406688 7.755940 28 C 9.906468 4.420629 12.263194 2.432125 9.878157 29 C 9.122134 4.971440 11.054095 2.432667 8.687370 30 C 10.024506 5.233592 12.224735 2.812990 9.712221 31 C 11.245436 6.641375 13.497770 4.244502 10.780776 32 H 4.989740 4.227075 4.860483 5.705545 6.084090 33 H 3.204903 3.879904 6.150219 4.676126 3.884315 34 H 2.655161 4.677628 5.114619 6.088781 4.152752 35 H 6.454982 4.890955 5.749532 4.940349 6.582181 36 H 6.207892 5.794536 4.342344 6.430373 6.652624 37 H 7.054446 4.629132 5.957719 5.384054 7.646901 38 H 3.702663 5.725520 5.153198 5.654749 3.170259 39 H 4.720788 7.343841 3.376441 7.484573 4.335142 40 H 5.111223 8.550012 2.165274 10.019547 6.411059 41 H 5.821394 9.491312 2.147063 9.899099 5.616545 42 H 1.080717 7.013844 5.213018 8.229967 3.157914 43 H 7.690369 1.079841 9.872657 2.951942 8.542365 44 H 3.143907 8.542670 6.316281 8.512560 1.081186 45 H 9.032438 2.736096 11.397326 2.167849 9.447544 46 H 7.399432 4.054869 8.917280 2.150396 7.055427 47 H 10.754727 5.078288 13.250951 3.414158 10.786077 48 H 9.443958 5.912724 11.207425 3.414952 8.782291 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160893 8.101569 7.543125 8.420460 33 H 5.753369 4.990236 6.855485 6.226676 7.066719 34 H 7.116424 6.547857 8.334427 7.853154 8.667617 35 H 6.283988 4.732002 7.229169 5.923300 7.081145 36 H 7.729933 6.403665 8.794822 7.649847 8.766826 37 H 6.551927 5.579831 7.655570 6.838427 7.787390 38 H 6.978774 5.308757 7.831908 6.381708 7.578015 39 H 8.873779 7.091020 9.763079 8.168527 9.455583 40 H 11.188649 10.284681 12.428613 11.618257 12.633175 41 H 11.281225 9.558615 12.219709 10.642208 11.935438 42 H 9.202875 8.549804 10.313272 9.733107 10.561906 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621060 8.165526 10.321197 8.973496 10.029242 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384676 3.255016 0.000000 34 H 10.028532 2.625238 1.778038 0.000000 35 H 8.326189 3.063767 4.291105 4.775166 0.000000 36 H 10.050567 2.500113 4.736715 4.549896 1.775377 37 H 9.101468 2.478064 4.869124 4.902294 1.773658 38 H 8.744311 4.050820 2.621766 3.475569 3.513418 39 H 10.606127 4.336671 4.556300 4.591765 3.576606 40 H 13.993283 4.506788 6.160200 4.655750 6.454451 41 H 13.083412 5.823205 6.625389 6.123270 5.582787 42 H 11.829323 4.954093 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468400 5.943131 44 H 10.999189 7.016975 4.781039 5.205338 7.182052 45 H 4.589187 6.864612 5.941671 7.128520 6.751232 46 H 4.603797 5.595696 4.522346 6.053558 3.868540 47 H 2.682014 8.978517 7.733586 9.166613 8.250302 48 H 2.681933 8.070181 6.724296 8.378962 6.134068 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842030 0.000000 39 H 3.202860 4.741977 2.433511 0.000000 40 H 4.949246 6.150751 6.084405 4.956996 0.000000 41 H 4.552170 6.317717 4.794106 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380499 4.746117 43 H 6.824897 5.582393 6.726439 8.406800 9.392210 44 H 7.343718 8.397074 3.696918 4.730601 7.236889 45 H 8.041542 6.769427 7.498296 9.374962 11.223650 46 H 5.571450 4.960354 4.414117 6.080504 9.535815 47 H 9.781385 8.572682 8.856057 10.817465 13.327509 48 H 7.893319 7.246082 6.471597 8.144150 11.961386 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690101 0.000000 44 H 5.901803 4.173888 9.359795 0.000000 45 H 11.716020 9.236485 2.258454 10.086072 0.000000 46 H 8.545639 8.016627 4.805355 7.441632 4.302783 47 H 13.268016 11.114357 4.709241 11.235079 2.453103 48 H 10.587959 10.143646 6.355129 8.950292 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620943 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618613168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3547 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3353. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 663. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 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 0.000000654 -0.000003207 -0.000002270 2 9 0.000000441 -0.000002772 -0.000000750 3 9 -0.000000072 0.000000774 -0.000000169 4 8 -0.000000265 0.000001495 0.000000605 5 7 -0.000000196 -0.000001211 0.000003072 6 7 0.000000192 -0.000000113 -0.000001442 7 7 -0.000000457 0.000000231 0.000003960 8 7 -0.000000430 -0.000001458 0.000005548 9 7 -0.000000469 0.000003345 0.000000003 10 6 0.000000007 -0.000000052 0.000000091 11 6 0.000000278 -0.000000475 -0.000001748 12 6 0.000000028 -0.000001513 0.000001388 13 6 -0.000000027 0.000000161 0.000000011 14 6 0.000000199 0.000001054 -0.000003017 15 6 0.000000371 -0.000001047 -0.000001745 16 6 0.000000193 -0.000001195 -0.000000382 17 6 -0.000000269 0.000001741 0.000000360 18 6 0.000000306 -0.000000980 -0.000001600 19 6 0.000000182 -0.000001031 -0.000000466 20 6 -0.000000286 0.000001976 0.000000313 21 6 -0.000000192 -0.000002233 0.000004126 22 6 0.000000581 -0.000002687 -0.000002047 23 6 -0.000000063 0.000000585 -0.000000116 24 6 0.000000146 -0.000000078 -0.000001265 25 6 -0.000000646 0.000000048 0.000005459 26 6 0.000000246 -0.000000902 -0.000001464 27 6 -0.000000153 0.000001634 -0.000000696 28 6 0.000000120 -0.000000049 -0.000001057 29 6 -0.000000364 0.000002536 -0.000000446 30 6 -0.000000197 0.000001696 -0.000000596 31 6 -0.000000123 0.000002683 -0.000000366 32 1 0.000000443 -0.000001559 -0.000002218 33 1 0.000000033 -0.000001573 0.000001497 34 1 0.000000242 -0.000002773 0.000000970 35 1 0.000000020 0.000002152 -0.000002598 36 1 0.000000159 0.000001454 -0.000003067 37 1 0.000000398 0.000000696 -0.000004306 38 1 -0.000000408 0.000001555 0.000001878 39 1 -0.000000437 0.000002816 0.000000677 40 1 0.000000359 -0.000002115 -0.000000794 41 1 -0.000000476 0.000003214 0.000000577 42 1 0.000000021 -0.000003469 0.000003691 43 1 0.000000713 -0.000003653 -0.000002236 44 1 -0.000000852 0.000001018 0.000006408 45 1 0.000000498 -0.000002216 -0.000001892 46 1 -0.000000217 0.000002277 -0.000000561 47 1 0.000000251 -0.000000652 -0.000001313 48 1 -0.000000483 0.000003873 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006408 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000015 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 Trust test= 0.00D+00 RLast= 7.04D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00047 0.00234 0.00280 0.00326 0.00523 Eigenvalues --- 0.00726 0.00965 0.01393 0.01421 0.01476 Eigenvalues --- 0.01745 0.01770 0.01906 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02133 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02272 0.02404 Eigenvalues --- 0.02446 0.02615 0.02931 0.03767 0.04697 Eigenvalues --- 0.04788 0.04891 0.05403 0.05507 0.05610 Eigenvalues --- 0.05627 0.05828 0.05873 0.06469 0.07208 Eigenvalues --- 0.07965 0.08346 0.08378 0.09417 0.12625 Eigenvalues --- 0.14118 0.14885 0.15619 0.15983 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16030 0.16063 0.16138 0.16445 0.17148 Eigenvalues --- 0.17962 0.18923 0.19432 0.20173 0.21989 Eigenvalues --- 0.22448 0.22750 0.22993 0.23961 0.23983 Eigenvalues --- 0.24301 0.24555 0.24876 0.24905 0.25004 Eigenvalues --- 0.25097 0.25517 0.25760 0.26168 0.26379 Eigenvalues --- 0.27299 0.28099 0.28729 0.29165 0.30490 Eigenvalues --- 0.31513 0.31958 0.33925 0.34338 0.34446 Eigenvalues --- 0.34542 0.34672 0.34704 0.34841 0.35114 Eigenvalues --- 0.35388 0.35436 0.35456 0.35536 0.35611 Eigenvalues --- 0.35667 0.35676 0.35778 0.35955 0.36136 Eigenvalues --- 0.36507 0.40839 0.41170 0.41551 0.41750 Eigenvalues --- 0.42014 0.42739 0.43904 0.44322 0.45333 Eigenvalues --- 0.45679 0.46195 0.46288 0.47006 0.47097 Eigenvalues --- 0.47265 0.48129 0.48986 0.49524 0.50712 Eigenvalues --- 0.51143 0.53139 0.53682 0.54957 0.59516 Eigenvalues --- 0.62847 0.63257 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.88569922D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.73266773D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A5 2.27521 -0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79302 0.00000 0.00000 0.00000 0.00000 1.79302 A9 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A10 1.90410 -0.00000 0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A12 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 0.00000 0.00000 0.00000 0.00000 1.97963 A17 1.85178 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 0.00000 0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 -0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95459 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2.08124 A40 2.04056 0.00000 0.00000 0.00000 0.00000 2.04056 A41 2.16139 -0.00000 0.00000 -0.00000 -0.00000 2.16139 A42 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 A43 2.05935 0.00000 0.00000 -0.00000 -0.00000 2.05935 A44 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A45 1.99847 0.00000 0.00000 0.00000 0.00000 1.99847 A46 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A47 2.20753 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04639 -0.00000 0.00000 0.00000 0.00000 2.04639 A49 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A50 2.12523 0.00000 0.00000 -0.00000 -0.00000 2.12523 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12076 -0.00000 0.00000 0.00000 0.00000 2.12076 A53 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A54 1.92925 -0.00000 0.00000 -0.00000 -0.00000 1.92925 A55 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A56 2.21030 0.00000 0.00000 -0.00000 -0.00000 2.21030 A57 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92708 A58 2.10407 -0.00000 0.00000 0.00000 0.00000 2.10407 A59 2.25204 -0.00000 0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A62 2.13023 0.00000 0.00000 0.00000 0.00000 2.13023 A63 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A65 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 A66 2.00304 0.00000 0.00000 0.00000 0.00000 2.00304 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 -0.00000 0.00000 0.00000 0.00000 2.15699 A69 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A70 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 -0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A73 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 -0.00000 0.00000 0.00000 0.00000 2.09665 A75 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A77 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A78 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.08910 -0.00000 0.00000 0.00000 0.00000 2.08910 A82 2.09635 0.00000 0.00000 -0.00000 -0.00000 2.09635 A83 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09774 A84 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.11241 -0.00000 0.00000 -0.00000 -0.00000 3.11241 D3 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00338 D4 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13641 D5 -2.79858 -0.00000 0.00000 0.00000 0.00000 -2.79858 D6 -0.72103 0.00000 0.00000 0.00000 0.00000 -0.72103 D7 1.40335 0.00000 0.00000 0.00000 0.00000 1.40335 D8 3.12256 -0.00000 0.00000 -0.00000 -0.00000 3.12256 D9 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D10 -0.98799 -0.00000 0.00000 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-0.00000 -0.00790 D29 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D30 -0.92654 -0.00000 0.00000 -0.00000 -0.00000 -0.92654 D31 1.24976 -0.00000 0.00000 -0.00000 -0.00000 1.24976 D32 -2.98640 0.00000 0.00000 -0.00000 -0.00000 -2.98640 D33 -2.99421 -0.00000 0.00000 -0.00000 -0.00000 -2.99421 D34 -0.81791 -0.00000 0.00000 -0.00000 -0.00000 -0.81791 D35 1.22911 -0.00000 0.00000 -0.00000 -0.00000 1.22911 D36 1.16775 -0.00000 0.00000 -0.00000 -0.00000 1.16775 D37 -2.93913 -0.00000 0.00000 -0.00000 -0.00000 -2.93913 D38 -0.89211 0.00000 0.00000 -0.00000 -0.00000 -0.89211 D39 1.14792 -0.00000 0.00000 0.00000 0.00000 1.14792 D40 -0.93849 -0.00000 0.00000 0.00000 0.00000 -0.93849 D41 -3.03866 -0.00000 0.00000 0.00000 0.00000 -3.03866 D42 -3.08836 0.00000 0.00000 0.00000 0.00000 -3.08836 D43 1.10841 0.00000 0.00000 0.00000 0.00000 1.10841 D44 -0.99176 0.00000 0.00000 0.00000 0.00000 -0.99176 D45 -0.97789 -0.00000 0.00000 0.00000 0.00000 -0.97789 D46 -3.06430 -0.00000 0.00000 0.00000 0.00000 -3.06430 D47 1.11871 -0.00000 0.00000 0.00000 0.00000 1.11871 D48 -3.10210 -0.00000 0.00000 0.00000 0.00000 -3.10210 D49 0.04400 0.00000 0.00000 0.00000 0.00000 0.04400 D50 1.12394 0.00000 0.00000 0.00000 0.00000 1.12394 D51 -2.01315 0.00000 0.00000 0.00000 0.00000 -2.01315 D52 -0.99197 -0.00000 0.00000 0.00000 0.00000 -0.99197 D53 2.15413 0.00000 0.00000 0.00000 0.00000 2.15413 D54 1.12838 0.00000 0.00000 -0.00000 -0.00000 1.12838 D55 -0.97683 0.00000 0.00000 -0.00000 -0.00000 -0.97683 D56 -3.06327 0.00000 0.00000 -0.00000 -0.00000 -3.06327 D57 -1.08187 -0.00000 0.00000 -0.00000 -0.00000 -1.08187 D58 3.09610 -0.00000 0.00000 -0.00000 -0.00000 3.09610 D59 1.00967 -0.00000 0.00000 -0.00000 -0.00000 1.00967 D60 -3.12114 -0.00000 0.00000 -0.00000 -0.00000 -3.12114 D61 1.05683 -0.00000 0.00000 -0.00000 -0.00000 1.05683 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 D64 -1.22051 -0.00000 0.00000 -0.00000 -0.00000 -1.22051 D65 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0.00000 -0.00000 -0.00000 3.13291 D84 -0.00735 -0.00000 0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D86 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D87 3.13975 0.00000 0.00000 -0.00000 -0.00000 3.13975 D88 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D89 -3.08838 0.00000 0.00000 0.00004 0.00004 -3.08835 D90 0.05377 0.00000 0.00000 0.00004 0.00004 0.05380 D91 0.05487 0.00000 0.00000 0.00004 0.00004 0.05491 D92 -3.08617 0.00000 0.00000 0.00004 0.00004 -3.08613 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 0.00000 0.00000 -0.00000 -0.00000 0.00172 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D99 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D100 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D101 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D102 0.00654 -0.00000 0.00000 0.00000 0.00000 0.00654 D103 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D104 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D105 3.13951 0.00000 0.00000 -0.00000 -0.00000 3.13951 D106 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D108 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D109 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13652 -0.00000 0.00000 -0.00000 -0.00000 3.13652 D112 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D113 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D115 3.14009 0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.427810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780904 2.572266 2 9 0 -3.577341 -1.136268 1.744345 3 9 0 -7.049908 -1.127343 -1.418433 4 8 0 -0.882372 0.272392 -1.281082 5 7 0 -2.120712 2.064549 0.710551 6 7 0 1.551154 -1.021297 0.240933 7 7 0 -1.798161 2.770300 -0.409760 8 7 0 -3.446295 3.818327 0.732249 9 7 0 8.666420 1.000882 -1.655612 10 6 0 -1.573272 -0.218159 -0.146844 11 6 0 -0.893380 -1.576332 0.259452 12 6 0 -1.441644 0.809761 1.013129 13 6 0 -3.058380 -0.467110 -0.481312 14 6 0 -0.817612 -2.547510 -0.933166 15 6 0 0.479493 -1.402479 0.870250 16 6 0 -3.987397 -0.909370 0.465902 17 6 0 -3.547800 -0.261066 -1.777301 18 6 0 2.665540 -0.992952 1.063004 19 6 0 -5.327073 -1.138782 0.185810 20 6 0 -4.884926 -0.477259 -2.110786 21 6 0 -3.103637 2.706008 1.371660 22 6 0 2.425695 -1.374097 2.362072 23 6 0 -5.752340 -0.912709 -1.117646 24 6 0 3.960453 -0.571713 0.497925 25 6 0 -2.624326 3.807026 -0.349987 26 6 0 5.141019 -0.582002 1.263827 27 6 0 4.030817 -0.145485 -0.840786 28 6 0 6.350725 -0.179162 0.716401 29 6 0 5.235824 0.259318 -1.399621 30 6 0 6.407326 0.245884 -0.623352 31 6 0 7.653038 0.662089 -1.192740 32 1 0 -1.533321 -2.017698 1.027852 33 1 0 -0.382970 1.023830 1.172526 34 1 0 -1.872122 0.422271 1.935396 35 1 0 -0.168153 -2.145902 -1.711956 36 1 0 -1.810501 -2.718549 -1.355957 37 1 0 -0.414831 -3.509284 -0.604616 38 1 0 -1.071417 1.229947 -1.348825 39 1 0 -2.850923 0.070869 -2.537049 40 1 0 -6.007321 -1.479776 0.956439 41 1 0 -5.251094 -0.314267 -3.117771 42 1 0 -3.525303 2.337414 2.295936 43 1 0 3.115136 -1.436366 3.190836 44 1 0 -2.626050 4.575612 -1.110404 45 1 0 5.121416 -0.910313 2.297115 46 1 0 3.125314 -0.135380 -1.435042 47 1 0 7.252979 -0.192697 1.317738 48 1 0 5.276204 0.586567 -2.432789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797962 4.697017 0.000000 4 O 4.666221 4.289567 6.325869 0.000000 5 N 5.154890 3.665478 6.246417 2.951595 0.000000 6 N 2.575329 5.345553 8.760309 3.148366 4.819294 7 N 6.014040 4.802804 6.617393 2.799539 1.362798 8 N 7.242960 5.058609 6.486225 4.816727 2.198494 9 N 9.384426 12.885527 15.861544 9.583861 11.094699 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742415 2.980421 6.412292 2.421766 1.458485 13 C 5.065384 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095946 6.410450 2.842021 5.066652 15 C 1.766576 4.158463 7.874367 3.047638 4.336687 16 C 5.269588 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690409 19 C 6.572982 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043968 3.889264 6.168651 4.230076 1.347099 22 C 1.723992 6.039420 10.204909 5.189104 5.934781 23 C 7.538369 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660981 11.189692 5.227842 6.631415 25 C 7.158403 5.452579 6.713817 4.049072 2.101093 26 C 4.723447 8.749166 12.494423 6.594527 7.748747 27 C 4.999806 8.096211 11.139129 4.950546 6.718051 28 C 6.101270 10.026925 13.602703 7.517415 8.763534 29 C 6.319727 9.460659 12.363754 6.119358 7.863225 30 C 6.794939 10.354222 13.550463 7.319358 8.821240 31 C 8.222377 11.746573 14.813157 8.544758 10.055625 32 H 2.777993 2.338440 6.099983 3.316538 4.136478 33 H 3.337737 3.898334 7.469182 2.614240 2.077562 34 H 3.493816 2.318042 6.360735 3.368650 2.063764 35 H 4.399544 4.958623 6.962914 2.558106 5.235354 36 H 4.789179 3.903487 5.476060 3.132531 5.219646 37 H 3.803766 4.598945 7.096492 3.870048 5.975560 38 H 5.273287 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967588 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952462 3.517588 6.182550 4.903514 2.135597 43 H 2.455797 6.853586 11.165527 6.236824 6.769219 44 H 8.090565 6.456015 7.224202 4.646208 3.142719 45 H 4.452412 8.719231 12.727668 7.088565 7.988455 46 H 4.933947 7.485711 10.223474 4.031319 6.079806 47 H 6.797644 10.879713 14.592217 8.553018 9.660742 48 H 7.142748 9.939913 12.485970 6.273212 8.171865 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974084 2.262496 0.000000 9 N 7.636301 10.685993 12.663243 0.000000 10 C 3.249222 3.008420 4.535884 10.421791 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592479 2.448556 3.626153 10.456179 1.555468 13 C 4.698571 3.474780 4.470814 11.874549 1.542528 14 C 3.052686 5.432728 7.085722 10.151842 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766010 12.971853 2.584807 17 C 5.536294 3.757737 4.790573 12.279841 2.561053 18 C 1.385085 6.021273 7.785392 6.883081 4.475664 19 C 6.879451 5.299890 5.329995 14.275392 3.879333 20 C 6.873841 4.792520 5.348324 13.639321 3.858919 21 C 6.069467 2.209493 1.327974 12.272167 3.632991 22 C 2.321319 6.534526 8.006113 7.792879 4.860307 23 C 7.429573 5.449879 5.578768 14.555132 4.346201 24 C 2.464323 6.719716 8.613203 5.408965 5.582369 25 C 6.410657 1.326997 1.359042 11.707265 4.165105 26 C 3.758513 7.886129 9.663717 4.843253 6.870522 27 C 2.843570 6.531812 8.607755 4.844266 5.647358 28 C 4.896033 8.739103 10.581199 3.518721 7.970975 29 C 4.231806 7.534043 9.622401 3.519153 6.939829 30 C 5.092655 8.587684 10.568531 2.595976 8.008267 31 C 6.490161 9.715080 11.698829 1.164463 9.327032 32 H 3.335573 5.006176 6.148661 10.970302 2.149383 33 H 2.965004 2.748918 4.169774 9.481052 2.167970 34 H 4.083371 3.319408 3.931765 11.148587 2.198906 35 H 2.834525 5.340570 7.231347 9.378439 2.853091 36 H 4.090409 5.569820 7.054585 11.121593 2.787504 37 H 3.281788 6.433098 8.041820 10.193886 3.518955 38 H 3.804380 1.944913 4.082968 9.745361 1.947724 39 H 5.318674 3.594523 5.008615 11.588401 2.725621 40 H 7.606096 6.135688 5.888889 15.109439 4.740221 41 H 7.619145 5.363825 5.929442 14.055772 4.728850 42 H 6.424515 3.239012 2.155101 12.885618 4.038385 43 H 3.364558 7.402758 8.758357 7.761765 5.882627 44 H 7.113405 2.106052 2.154450 11.857311 5.001703 45 H 4.121526 8.291842 9.910323 5.643029 7.160367 46 H 2.464085 5.808166 7.969629 5.660706 4.872681 47 H 5.861475 9.679191 11.441397 3.501893 8.946975 48 H 4.859013 7.675153 9.825666 3.502745 7.265566 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539892 3.930490 3.090838 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832548 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485669 5.951864 4.305078 2.232413 19 C 4.455839 4.424684 2.458284 4.855085 5.852709 20 C 4.770580 4.824050 2.447767 4.713361 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641680 6.243599 4.770171 2.452354 23 C 5.093749 5.107758 2.803729 5.201744 6.559523 24 C 4.962441 5.599693 7.087585 5.364858 3.598038 25 C 5.687541 3.498630 4.298126 6.632077 6.185597 26 C 6.197695 6.732853 8.383844 6.647953 4.749516 27 C 5.244575 5.856392 7.105588 5.411611 4.137582 28 C 7.391748 7.860473 9.489399 7.727562 5.999295 29 C 6.609786 7.121301 8.376444 6.688794 5.525991 30 C 7.576286 8.037559 9.493583 7.752339 6.331441 31 C 8.953248 9.359536 10.794244 9.062054 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217086 3.561775 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682757 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655804 5.730591 3.432532 5.423618 7.065986 42 H 5.137284 2.884606 3.974478 6.451447 5.661958 43 H 4.967978 5.527363 7.248202 5.805907 3.511820 44 H 6.536441 4.482615 5.100168 7.351240 7.021749 45 H 6.385407 6.905146 8.650153 6.956090 4.881149 46 H 4.593207 5.267251 6.265598 4.649400 3.730989 47 H 8.330521 8.757522 10.470722 8.703227 6.895211 48 H 7.070365 7.553387 8.624604 7.014692 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870850 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830455 4.349341 6.860101 4.596990 5.043175 22 C 6.703669 7.352270 1.374909 8.055861 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851561 1.474298 9.310054 9.222528 25 C 4.976748 4.409014 7.281416 5.661530 5.154204 26 C 9.169069 9.211244 2.517380 10.538171 10.579157 27 C 8.159823 7.637137 2.491304 9.466290 9.011851 28 C 10.366905 10.208137 3.789851 11.729167 11.589725 29 C 9.482289 8.807127 3.773468 10.772328 10.172408 30 C 10.515291 10.034596 4.287128 11.843485 11.412728 31 C 11.862559 11.254008 5.718625 13.176752 12.623053 32 H 2.750758 3.874631 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656887 5.485859 5.770704 34 H 2.899495 4.130250 4.832629 4.175479 5.124231 35 H 4.567132 3.870257 4.130317 5.588404 5.019102 36 H 3.366181 3.038907 5.372522 4.151986 3.878820 37 H 4.546294 4.662789 4.312954 5.511277 5.607449 38 H 4.046338 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672590 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755551 4.831548 7.137086 4.447802 5.402792 43 H 7.625547 8.393952 2.219555 8.966026 9.645107 44 H 5.867115 4.968685 7.983329 6.452131 5.624481 45 H 9.291061 9.600921 2.749761 10.662116 10.942761 46 H 7.402925 6.683067 2.680868 8.664688 8.045959 47 H 11.295366 11.235692 4.663678 12.666256 12.616042 48 H 9.821127 8.888824 4.640152 11.057276 10.221741 21 22 23 24 25 21 C 0.000000 22 C 6.942743 0.000000 23 C 5.129072 8.899526 0.000000 24 C 7.836341 2.544473 9.852141 0.000000 25 C 2.099058 7.726707 5.713988 7.953089 0.000000 26 C 8.876766 3.034228 11.155538 1.407283 9.064686 27 C 7.995396 3.787374 9.817099 1.406687 7.755911 28 C 9.906489 4.420629 12.263197 2.432124 9.878179 29 C 9.122111 4.971439 11.054090 2.432667 8.687343 30 C 10.024505 5.233591 12.224734 2.812990 9.712219 31 C 11.245435 6.641374 13.497769 4.244502 10.780773 32 H 4.989739 4.227076 4.860482 5.705545 6.084089 33 H 3.204903 3.879906 6.150220 4.676128 3.884315 34 H 2.655161 4.677630 5.114619 6.088781 4.152752 35 H 6.454981 4.890954 5.749531 4.940348 6.582180 36 H 6.207891 5.794535 4.342343 6.430372 6.652624 37 H 7.054445 4.629130 5.957718 5.384053 7.646901 38 H 3.702663 5.725521 5.153198 5.654749 3.170259 39 H 4.720788 7.343841 3.376441 7.484572 4.335142 40 H 5.111221 8.550013 2.165274 10.019547 6.411059 41 H 5.821394 9.491312 2.147063 9.899098 5.616546 42 H 1.080717 7.013848 5.213016 8.229970 3.157914 43 H 7.690371 1.079841 9.872657 2.951941 8.542366 44 H 3.143907 8.542672 6.316281 8.512561 1.081186 45 H 9.032483 2.736097 11.397331 2.167849 9.447590 46 H 7.399384 4.054868 8.917271 2.150396 7.055372 47 H 10.754762 5.078289 13.250956 3.414158 10.786114 48 H 9.443918 5.912723 11.207417 3.414952 8.782243 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831084 6.160895 8.101567 7.543126 8.420460 33 H 5.753389 4.990214 6.855501 6.226658 7.066718 34 H 7.116439 6.547841 8.334440 7.853139 8.667616 35 H 6.283977 4.732014 7.229160 5.923311 7.081146 36 H 7.729923 6.403675 8.794814 7.649855 8.766826 37 H 6.551910 5.579848 7.655556 6.838443 7.787391 38 H 6.978787 5.308739 7.831918 6.381692 7.578013 39 H 8.873783 7.091013 9.763082 8.168521 9.455582 40 H 11.188653 10.284676 12.428617 11.618252 12.633174 41 H 11.281227 9.558610 12.219711 10.642204 11.935437 42 H 9.202900 8.549781 10.313293 9.733086 10.561906 43 H 2.923612 4.331146 4.262913 5.333382 5.311922 44 H 9.621087 8.165496 10.321220 8.973466 10.029240 45 H 1.084370 3.408928 2.131769 3.879045 3.394037 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384674 3.255016 0.000000 34 H 10.028530 2.625238 1.778038 0.000000 35 H 8.326189 3.063767 4.291106 4.775165 0.000000 36 H 10.050568 2.500113 4.736715 4.549896 1.775377 37 H 9.101470 2.478064 4.869125 4.902294 1.773658 38 H 8.744309 4.050820 2.621765 3.475569 3.513418 39 H 10.606125 4.336670 4.556301 4.591765 3.576605 40 H 13.993282 4.506788 6.160200 4.655750 6.454451 41 H 13.083411 5.823205 6.625389 6.123270 5.582786 42 H 11.829322 4.954092 3.586336 2.555536 6.887218 43 H 6.649196 5.159903 4.728942 5.468401 5.943131 44 H 10.999186 7.016975 4.781039 5.205338 7.182052 45 H 4.589188 6.864608 5.941707 7.128548 6.751213 46 H 4.603797 5.595699 4.522304 6.053527 3.868567 47 H 2.682014 8.978515 7.733612 9.166633 8.250289 48 H 2.681933 8.070183 6.724265 8.378938 6.134086 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202859 4.741976 2.433512 0.000000 40 H 4.949245 6.150751 6.084405 4.956996 0.000000 41 H 4.552169 6.317715 4.794108 2.499278 4.304588 42 H 6.468355 7.229945 4.531260 5.380498 4.746115 43 H 6.824897 5.582393 6.726438 8.406800 9.392211 44 H 7.343718 8.397074 3.696918 4.730602 7.236889 45 H 8.041525 6.769396 7.498318 9.374969 11.223657 46 H 5.571470 4.960389 4.414080 6.080490 9.535806 47 H 9.781372 8.572660 8.856074 10.817471 13.327515 48 H 7.893335 7.246109 6.471569 8.144139 11.961378 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690103 0.000000 44 H 5.901804 4.173888 9.359795 0.000000 45 H 11.716025 9.236530 2.258457 10.086119 0.000000 46 H 8.545630 8.016583 4.805353 7.441574 4.302783 47 H 13.268021 11.114391 4.709242 11.235117 2.453103 48 H 10.587951 10.143610 6.355127 8.950240 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619474546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 927. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3405 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1456 729. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003194 -0.000002206 2 9 0.000000439 -0.000002778 -0.000000736 3 9 -0.000000071 0.000000782 -0.000000173 4 8 -0.000000258 0.000001478 0.000000616 5 7 -0.000000239 -0.000001208 0.000003165 6 7 0.000000285 -0.000000056 -0.000001447 7 7 -0.000000489 0.000000282 0.000003864 8 7 -0.000000424 -0.000001533 0.000005623 9 7 -0.000000365 0.000003380 -0.000000045 10 6 -0.000000011 -0.000000053 0.000000061 11 6 0.000000191 -0.000000486 -0.000001793 12 6 0.000000063 -0.000001568 0.000001410 13 6 -0.000000013 0.000000147 0.000000062 14 6 0.000000203 0.000001058 -0.000003012 15 6 0.000000349 -0.000001094 -0.000001768 16 6 0.000000158 -0.000001196 -0.000000423 17 6 -0.000000257 0.000001749 0.000000357 18 6 0.000000253 -0.000000995 -0.000001567 19 6 0.000000195 -0.000001020 -0.000000488 20 6 -0.000000303 0.000001977 0.000000301 21 6 -0.000000245 -0.000002182 0.000004127 22 6 0.000000566 -0.000002705 -0.000002094 23 6 -0.000000058 0.000000565 -0.000000061 24 6 0.000000125 -0.000000092 -0.000001236 25 6 -0.000000577 0.000000067 0.000005406 26 6 0.000000310 -0.000000869 -0.000001475 27 6 -0.000000094 0.000001647 -0.000000748 28 6 0.000000145 0.000000042 -0.000001274 29 6 -0.000000142 0.000002528 -0.000000351 30 6 -0.000000086 0.000001730 -0.000000644 31 6 -0.000000568 0.000002536 -0.000000162 32 1 0.000000447 -0.000001561 -0.000002197 33 1 0.000000055 -0.000001570 0.000001498 34 1 0.000000237 -0.000002774 0.000000976 35 1 0.000000025 0.000002154 -0.000002604 36 1 0.000000159 0.000001460 -0.000003063 37 1 0.000000402 0.000000695 -0.000004303 38 1 -0.000000420 0.000001567 0.000001877 39 1 -0.000000429 0.000002827 0.000000666 40 1 0.000000368 -0.000002112 -0.000000800 41 1 -0.000000473 0.000003217 0.000000572 42 1 0.000000046 -0.000003467 0.000003652 43 1 0.000000686 -0.000003665 -0.000002237 44 1 -0.000000857 0.000001023 0.000006411 45 1 0.000000513 -0.000002188 -0.000001877 46 1 -0.000000233 0.000002254 -0.000000570 47 1 0.000000205 -0.000000637 -0.000001309 48 1 -0.000000503 0.000003837 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006411 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000035 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -9.09D-13 DEPred=-1.43D-12 R= 6.37D-01 Trust test= 6.37D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00234 0.00281 0.00341 0.00533 Eigenvalues --- 0.00725 0.00966 0.01390 0.01420 0.01474 Eigenvalues --- 0.01745 0.01766 0.01897 0.02003 0.02018 Eigenvalues --- 0.02081 0.02088 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02273 0.02406 Eigenvalues --- 0.02446 0.02635 0.02934 0.03762 0.04756 Eigenvalues --- 0.04808 0.04928 0.05403 0.05508 0.05620 Eigenvalues --- 0.05643 0.05838 0.05869 0.06486 0.07211 Eigenvalues --- 0.07925 0.08357 0.08377 0.09419 0.12657 Eigenvalues --- 0.14157 0.14940 0.15654 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16021 Eigenvalues --- 0.16030 0.16063 0.16140 0.16469 0.17129 Eigenvalues --- 0.17970 0.18941 0.19504 0.20281 0.21991 Eigenvalues --- 0.22448 0.22758 0.23038 0.23972 0.24018 Eigenvalues --- 0.24314 0.24585 0.24874 0.24918 0.25006 Eigenvalues --- 0.25100 0.25528 0.25763 0.26180 0.26393 Eigenvalues --- 0.27381 0.28092 0.28745 0.29222 0.30565 Eigenvalues --- 0.31720 0.32118 0.33680 0.34330 0.34441 Eigenvalues --- 0.34542 0.34657 0.34715 0.34838 0.35120 Eigenvalues --- 0.35412 0.35436 0.35457 0.35535 0.35612 Eigenvalues --- 0.35666 0.35683 0.35783 0.35954 0.36130 Eigenvalues --- 0.36392 0.40842 0.41114 0.41675 0.41828 Eigenvalues --- 0.42030 0.42734 0.43955 0.44553 0.45346 Eigenvalues --- 0.45659 0.46200 0.46291 0.46976 0.47097 Eigenvalues --- 0.47263 0.48138 0.49015 0.49591 0.50932 Eigenvalues --- 0.51169 0.53346 0.53699 0.54950 0.59462 Eigenvalues --- 0.62522 0.63350 1.25630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.29151994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12649 0.87351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 0.00000 0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 0.00000 0.00000 -0.00000 0.00000 1.84888 R7 2.57532 0.00000 -0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 0.00000 2.75614 R9 2.54565 0.00000 -0.00000 0.00000 -0.00000 2.54565 R10 2.45650 0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 0.00000 -0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 -0.00000 0.00000 2.20052 R16 2.97112 0.00000 -0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 -0.00000 0.00000 -0.00000 2.91496 R19 2.90997 -0.00000 -0.00000 0.00000 -0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 0.00000 -0.00000 0.00000 -0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 0.00000 -0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 0.00000 2.62244 R30 2.63606 0.00000 -0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 0.00000 2.78602 R34 2.62594 -0.00000 -0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 -0.00000 0.00000 2.65938 R41 2.65825 0.00000 0.00000 -0.00000 0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 0.00000 -0.00000 2.62407 R46 2.04683 0.00000 -0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 -0.00000 0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 -0.00000 0.00000 -0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 0.00000 0.00000 -0.00000 0.00000 2.10121 A4 1.90661 0.00000 -0.00000 0.00000 0.00000 1.90661 A5 2.27521 -0.00000 -0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79302 0.00000 -0.00000 0.00000 0.00000 1.79302 A9 1.87057 0.00000 -0.00000 0.00000 -0.00000 1.87057 A10 1.90410 0.00000 -0.00000 0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 -0.00000 0.00000 0.00000 1.93054 A12 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 -0.00000 0.00000 0.00000 1.97963 A17 1.85178 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 0.00000 -0.00000 -0.00000 -0.00000 1.86911 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 -0.00000 0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 -0.00000 -0.00000 -0.00000 1.87314 A24 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 0.00000 1.94223 A26 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A27 2.14568 0.00000 0.00000 -0.00000 0.00000 2.14568 A28 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A29 2.02764 -0.00000 -0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A31 1.93232 -0.00000 -0.00000 0.00000 -0.00000 1.93232 A32 1.91794 -0.00000 0.00000 -0.00000 0.00000 1.91794 A33 1.89911 0.00000 -0.00000 0.00000 -0.00000 1.89911 A34 1.89562 0.00000 -0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.356763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780907 2.572261 2 9 0 -3.577341 -1.136275 1.744342 3 9 0 -7.049908 -1.127339 -1.418437 4 8 0 -0.882373 0.272397 -1.281080 5 7 0 -2.120714 2.064547 0.710558 6 7 0 1.551155 -1.021297 0.240930 7 7 0 -1.798163 2.770302 -0.409750 8 7 0 -3.446296 3.818325 0.732263 9 7 0 8.666423 1.000874 -1.655615 10 6 0 -1.573272 -0.218158 -0.146844 11 6 0 -0.893380 -1.576331 0.259447 12 6 0 -1.441645 0.809759 1.013132 13 6 0 -3.058380 -0.467109 -0.481312 14 6 0 -0.817612 -2.547506 -0.933174 15 6 0 0.479493 -1.402480 0.870247 16 6 0 -3.987397 -0.909372 0.465899 17 6 0 -3.547800 -0.261060 -1.777301 18 6 0 2.665541 -0.992952 1.063002 19 6 0 -5.327072 -1.138783 0.185807 20 6 0 -4.884927 -0.477252 -2.110787 21 6 0 -3.103638 2.706004 1.371671 22 6 0 2.425694 -1.374099 2.362069 23 6 0 -5.752340 -0.912706 -1.117648 24 6 0 3.960453 -0.571713 0.497924 25 6 0 -2.624328 3.807027 -0.349973 26 6 0 5.141012 -0.581968 1.263836 27 6 0 4.030825 -0.145519 -0.840798 28 6 0 6.350719 -0.179131 0.716411 29 6 0 5.235833 0.259281 -1.399634 30 6 0 6.407328 0.245879 -0.623354 31 6 0 7.653040 0.662083 -1.192742 32 1 0 -1.533320 -2.017700 1.027847 33 1 0 -0.382971 1.023828 1.172530 34 1 0 -1.872123 0.422266 1.935399 35 1 0 -0.168153 -2.145896 -1.711962 36 1 0 -1.810500 -2.718543 -1.355964 37 1 0 -0.414830 -3.509281 -0.604626 38 1 0 -1.071418 1.229952 -1.348820 39 1 0 -2.850923 0.070878 -2.537048 40 1 0 -6.007320 -1.479781 0.956434 41 1 0 -5.251095 -0.314256 -3.117771 42 1 0 -3.525303 2.337407 2.295945 43 1 0 3.115135 -1.436373 3.190833 44 1 0 -2.626052 4.575616 -1.110388 45 1 0 5.121404 -0.910249 2.297134 46 1 0 3.125327 -0.135440 -1.435062 47 1 0 7.252968 -0.192639 1.317755 48 1 0 5.276218 0.586503 -2.432809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666219 4.289567 6.325869 0.000000 5 N 5.154888 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148367 4.819295 7 N 6.014038 4.802804 6.617392 2.799539 1.362798 8 N 7.242957 5.058610 6.486225 4.816727 2.198494 9 N 9.384426 12.885529 15.861545 9.583864 11.094706 10 C 3.911113 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742412 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921232 4.095945 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874367 3.047638 4.336688 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690409 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696978 21 C 6.043965 3.889266 6.168652 4.230077 1.347099 22 C 1.723992 6.039419 10.204909 5.189103 5.934779 23 C 7.538369 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660981 11.189693 5.227843 6.631416 25 C 7.158400 5.452580 6.713817 4.049072 2.101093 26 C 4.723447 8.749162 12.494421 6.594521 7.748731 27 C 4.999806 8.096217 11.139133 4.950557 6.718075 28 C 6.101270 10.026921 13.602702 7.517411 8.763521 29 C 6.319728 9.460665 12.363757 6.119368 7.863248 30 C 6.794939 10.354223 13.550464 7.319360 8.821245 31 C 8.222377 11.746575 14.813159 8.544760 10.055632 32 H 2.777993 2.338439 6.099983 3.316537 4.136478 33 H 3.337734 3.898335 7.469182 2.614240 2.077562 34 H 3.493814 2.318042 6.360735 3.368650 2.063764 35 H 4.399545 4.958622 6.962914 2.558106 5.235354 36 H 4.789179 3.903485 5.476060 3.132532 5.219646 37 H 3.803767 4.598944 7.096492 3.870048 5.975560 38 H 5.273285 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952459 3.517590 6.182551 4.903515 2.135597 43 H 2.455797 6.853586 11.165527 6.236824 6.769219 44 H 8.090563 6.456016 7.224202 4.646208 3.142719 45 H 4.452413 8.719222 12.727664 7.088554 7.988423 46 H 4.933947 7.485722 10.223480 4.031339 6.079850 47 H 6.797644 10.879707 14.592213 8.553010 9.660719 48 H 7.142749 9.939923 12.485976 6.273227 8.171902 6 7 8 9 10 6 N 0.000000 7 N 5.100739 0.000000 8 N 6.974085 2.262496 0.000000 9 N 7.636301 10.686001 12.663252 0.000000 10 C 3.249222 3.008419 4.535884 10.421794 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592480 2.448557 3.626153 10.456184 1.555469 13 C 4.698572 3.474780 4.470815 11.874551 1.542528 14 C 3.052686 5.432728 7.085723 10.151839 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544249 4.370298 4.766011 12.971855 2.584807 17 C 5.536295 3.757735 4.790573 12.279843 2.561053 18 C 1.385085 6.021273 7.785392 6.883081 4.475664 19 C 6.879452 5.299890 5.329996 14.275394 3.879333 20 C 6.873842 4.792519 5.348324 13.639322 3.858919 21 C 6.069468 2.209493 1.327974 12.272174 3.632992 22 C 2.321319 6.534525 8.006111 7.792879 4.860306 23 C 7.429573 5.449878 5.578769 14.555134 4.346201 24 C 2.464323 6.719718 8.613205 5.408966 5.582369 25 C 6.410658 1.326997 1.359042 11.707274 4.165105 26 C 3.758513 7.886112 9.663696 4.843253 6.870516 27 C 2.843569 6.531839 8.607783 4.844266 5.647367 28 C 4.896034 8.739089 10.581182 3.518721 7.970971 29 C 4.231805 7.534069 9.622429 3.519153 6.939837 30 C 5.092655 8.587690 10.568537 2.595976 8.008269 31 C 6.490161 9.715087 11.698837 1.164463 9.327034 32 H 3.335573 5.006175 6.148662 10.970301 2.149383 33 H 2.965005 2.748919 4.169773 9.481058 2.167970 34 H 4.083372 3.319408 3.931765 11.148592 2.198906 35 H 2.834525 5.340570 7.231348 9.378436 2.853091 36 H 4.090409 5.569820 7.054585 11.121591 2.787504 37 H 3.281787 6.433098 8.041820 10.193882 3.518955 38 H 3.804381 1.944913 4.082968 9.745366 1.947724 39 H 5.318675 3.594522 5.008615 11.588403 2.725621 40 H 7.606097 6.135688 5.888890 15.109441 4.740221 41 H 7.619145 5.363824 5.929442 14.055773 4.728850 42 H 6.424516 3.239012 2.155101 12.885625 4.038385 43 H 3.364558 7.402757 8.758356 7.761767 5.882627 44 H 7.113407 2.106052 2.154450 11.857321 5.001703 45 H 4.121527 8.291809 9.910284 5.643029 7.160357 46 H 2.464084 5.808215 7.969679 5.660706 4.872698 47 H 5.861476 9.679167 11.441368 3.501893 8.946967 48 H 4.859012 7.675195 9.825712 3.502745 7.265579 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832548 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485669 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855085 5.852709 20 C 4.770580 4.824049 2.447767 4.713361 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962441 5.599694 7.087586 5.364858 3.598038 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197697 6.732840 8.383840 6.647962 4.749517 27 C 5.244574 5.856411 7.105595 5.411600 4.137582 28 C 7.391749 7.860464 9.489396 7.727568 5.999296 29 C 6.609786 7.121318 8.376451 6.688784 5.525990 30 C 7.576287 8.037563 9.493585 7.752338 6.331442 31 C 8.953248 9.359540 10.794246 9.062052 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161384 35 H 2.176422 4.217086 3.561775 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625276 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527363 7.248201 5.805907 3.511820 44 H 6.536441 4.482616 5.100168 7.351240 7.021750 45 H 6.385410 6.905122 8.650145 6.956106 4.881151 46 H 4.593205 5.267285 6.265611 4.649379 3.730988 47 H 8.330523 8.757506 10.470716 8.703238 6.895212 48 H 7.070363 7.553413 8.624614 7.014676 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830457 4.349341 6.860100 4.596991 5.043175 22 C 6.703669 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851562 1.474298 9.310055 9.222529 25 C 4.976749 4.409013 7.281416 5.661531 5.154204 26 C 9.169065 9.211241 2.517380 10.538168 10.579154 27 C 8.159829 7.637143 2.491304 9.466295 9.011856 28 C 10.366902 10.208134 3.789852 11.729164 11.589722 29 C 9.482295 8.807133 3.773468 10.772333 10.172413 30 C 10.515293 10.034598 4.287128 11.843487 11.412729 31 C 11.862560 11.254010 5.718625 13.176754 12.623055 32 H 2.750758 3.874631 4.322242 3.984230 4.843271 33 H 4.150720 4.513157 3.656887 5.485859 5.770703 34 H 2.899495 4.130250 4.832630 4.175478 5.124230 35 H 4.567132 3.870257 4.130318 5.588403 5.019102 36 H 3.366180 3.038908 5.372523 4.151985 3.878820 37 H 4.546293 4.662790 4.312955 5.511276 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755552 4.831549 7.137085 4.447803 5.402792 43 H 7.625547 8.393952 2.219555 8.966026 9.645107 44 H 5.867115 4.968685 7.983328 6.452131 5.624481 45 H 9.291054 9.600915 2.749762 10.662110 10.942756 46 H 7.402936 6.683078 2.680868 8.664697 8.045968 47 H 11.295361 11.235687 4.663678 12.666251 12.616038 48 H 9.821136 8.888833 4.640152 11.057284 10.221748 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129073 8.899526 0.000000 24 C 7.836342 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713988 7.953091 0.000000 26 C 8.876748 3.034228 11.155536 1.407283 9.064666 27 C 7.995421 3.787375 9.817104 1.406687 7.755940 28 C 9.906475 4.420629 12.263195 2.432125 9.878164 29 C 9.122135 4.971440 11.054094 2.432667 8.687371 30 C 10.024510 5.233592 12.224735 2.812990 9.712226 31 C 11.245441 6.641375 13.497771 4.244502 10.780781 32 H 4.989739 4.227075 4.860483 5.705545 6.084089 33 H 3.204903 3.879904 6.150219 4.676129 3.884315 34 H 2.655161 4.677629 5.114619 6.088783 4.152752 35 H 6.454982 4.890955 5.749531 4.940348 6.582181 36 H 6.207891 5.794536 4.342343 6.430372 6.652624 37 H 7.054446 4.629132 5.957718 5.384053 7.646901 38 H 3.702663 5.725520 5.153198 5.654750 3.170259 39 H 4.720787 7.343841 3.376441 7.484573 4.335142 40 H 5.111222 8.550013 2.165274 10.019548 6.411059 41 H 5.821394 9.491312 2.147063 9.899099 5.616545 42 H 1.080717 7.013845 5.213017 8.229971 3.157914 43 H 7.690369 1.079841 9.872657 2.951942 8.542365 44 H 3.143907 8.542671 6.316281 8.512563 1.081186 45 H 9.032446 2.736096 11.397327 2.167849 9.447552 46 H 7.399429 4.054869 8.917279 2.150396 7.055424 47 H 10.754735 5.078288 13.250952 3.414158 10.786085 48 H 9.443958 5.912724 11.207424 3.414952 8.782290 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160893 8.101568 7.543125 8.420460 33 H 5.753374 4.990236 6.855490 6.226678 7.066722 34 H 7.116428 6.547858 8.334431 7.853154 8.667620 35 H 6.283986 4.732003 7.229167 5.923301 7.081144 36 H 7.729931 6.403665 8.794820 7.649847 8.766825 37 H 6.551923 5.579831 7.655567 6.838427 7.787388 38 H 6.978776 5.308756 7.831910 6.381708 7.578017 39 H 8.873780 7.091019 9.763080 8.168527 9.455584 40 H 11.188650 10.284681 12.428614 11.618256 12.633175 41 H 11.281225 9.558615 12.219710 10.642208 11.935438 42 H 9.202881 8.549804 10.313279 9.733109 10.561910 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621066 8.165526 10.321204 8.973497 10.029246 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384680 3.255016 0.000000 34 H 10.028535 2.625237 1.778038 0.000000 35 H 8.326188 3.063767 4.291106 4.775166 0.000000 36 H 10.050566 2.500113 4.736715 4.549895 1.775377 37 H 9.101466 2.478064 4.869125 4.902294 1.773658 38 H 8.744313 4.050820 2.621766 3.475569 3.513419 39 H 10.606127 4.336671 4.556300 4.591765 3.576606 40 H 13.993284 4.506788 6.160200 4.655750 6.454450 41 H 13.083412 5.823205 6.625389 6.123270 5.582786 42 H 11.829328 4.954092 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468400 5.943131 44 H 10.999194 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864611 5.941678 7.128525 6.751229 46 H 4.603797 5.595696 4.522344 6.053556 3.868542 47 H 2.682014 8.978516 7.733592 9.166618 8.250300 48 H 2.681933 8.070181 6.724296 8.378961 6.134069 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202860 4.741977 2.433511 0.000000 40 H 4.949244 6.150750 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468356 7.229946 4.531260 5.380498 4.746116 43 H 6.824897 5.582394 6.726438 8.406800 9.392211 44 H 7.343718 8.397075 3.696918 4.730601 7.236889 45 H 8.041540 6.769422 7.498299 9.374963 11.223651 46 H 5.571451 4.960357 4.414114 6.080502 9.535814 47 H 9.781382 8.572678 8.856060 10.817466 13.327511 48 H 7.893320 7.246084 6.471595 8.144149 11.961386 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690102 0.000000 44 H 5.901803 4.173888 9.359794 0.000000 45 H 11.716021 9.236494 2.258455 10.086080 0.000000 46 H 8.545638 8.016624 4.805355 7.441628 4.302783 47 H 13.268017 11.114366 4.709242 11.235087 2.453103 48 H 10.587958 10.143646 6.355129 8.950291 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690525 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618107892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2060. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3455 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2060. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1350 325. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003194 -0.000002303 2 9 0.000000434 -0.000002770 -0.000000751 3 9 -0.000000086 0.000000777 -0.000000174 4 8 -0.000000269 0.000001490 0.000000613 5 7 -0.000000237 -0.000001191 0.000003126 6 7 0.000000161 -0.000000099 -0.000001445 7 7 -0.000000475 0.000000233 0.000003958 8 7 -0.000000474 -0.000001470 0.000005631 9 7 -0.000000424 0.000003365 -0.000000017 10 6 -0.000000000 -0.000000066 0.000000098 11 6 0.000000252 -0.000000472 -0.000001746 12 6 0.000000044 -0.000001534 0.000001398 13 6 -0.000000031 0.000000151 0.000000024 14 6 0.000000209 0.000001061 -0.000003012 15 6 0.000000309 -0.000001077 -0.000001751 16 6 0.000000189 -0.000001193 -0.000000411 17 6 -0.000000248 0.000001744 0.000000385 18 6 0.000000325 -0.000000992 -0.000001585 19 6 0.000000198 -0.000001025 -0.000000462 20 6 -0.000000298 0.000001976 0.000000301 21 6 -0.000000163 -0.000002256 0.000004102 22 6 0.000000571 -0.000002696 -0.000002029 23 6 -0.000000056 0.000000575 -0.000000098 24 6 0.000000156 -0.000000085 -0.000001252 25 6 -0.000000585 0.000000052 0.000005382 26 6 0.000000290 -0.000000889 -0.000001468 27 6 -0.000000116 0.000001652 -0.000000739 28 6 0.000000137 -0.000000005 -0.000001181 29 6 -0.000000232 0.000002541 -0.000000388 30 6 -0.000000155 0.000001713 -0.000000621 31 6 -0.000000351 0.000002601 -0.000000260 32 1 0.000000455 -0.000001557 -0.000002219 33 1 0.000000030 -0.000001573 0.000001497 34 1 0.000000248 -0.000002767 0.000000963 35 1 0.000000020 0.000002150 -0.000002603 36 1 0.000000166 0.000001458 -0.000003063 37 1 0.000000399 0.000000700 -0.000004308 38 1 -0.000000406 0.000001552 0.000001868 39 1 -0.000000433 0.000002820 0.000000675 40 1 0.000000360 -0.000002113 -0.000000797 41 1 -0.000000477 0.000003214 0.000000572 42 1 0.000000034 -0.000003458 0.000003664 43 1 0.000000724 -0.000003651 -0.000002224 44 1 -0.000000860 0.000001037 0.000006400 45 1 0.000000498 -0.000002218 -0.000001884 46 1 -0.000000232 0.000002277 -0.000000566 47 1 0.000000229 -0.000000655 -0.000001315 48 1 -0.000000498 0.000003866 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006400 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 3.32D-11 DEPred=-1.36D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00231 0.00267 0.00339 0.00522 Eigenvalues --- 0.00725 0.00965 0.01390 0.01425 0.01477 Eigenvalues --- 0.01744 0.01776 0.01906 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02119 0.02131 Eigenvalues --- 0.02133 0.02148 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02404 Eigenvalues --- 0.02446 0.02614 0.02936 0.03766 0.04689 Eigenvalues --- 0.04790 0.04897 0.05406 0.05506 0.05606 Eigenvalues --- 0.05624 0.05826 0.05874 0.06486 0.07216 Eigenvalues --- 0.07974 0.08352 0.08384 0.09416 0.12603 Eigenvalues --- 0.14101 0.14858 0.15607 0.15984 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16020 Eigenvalues --- 0.16030 0.16062 0.16138 0.16446 0.17144 Eigenvalues --- 0.17958 0.18921 0.19438 0.20188 0.21987 Eigenvalues --- 0.22449 0.22748 0.22983 0.23955 0.23986 Eigenvalues --- 0.24309 0.24572 0.24875 0.24908 0.25004 Eigenvalues --- 0.25100 0.25521 0.25761 0.26180 0.26381 Eigenvalues --- 0.27357 0.28109 0.28763 0.29182 0.30494 Eigenvalues --- 0.31540 0.32021 0.34109 0.34347 0.34453 Eigenvalues --- 0.34543 0.34702 0.34707 0.34855 0.35116 Eigenvalues --- 0.35406 0.35435 0.35456 0.35537 0.35615 Eigenvalues --- 0.35667 0.35682 0.35813 0.35942 0.36130 Eigenvalues --- 0.36781 0.40852 0.41156 0.41612 0.41742 Eigenvalues --- 0.42040 0.42736 0.43928 0.44396 0.45367 Eigenvalues --- 0.45668 0.46195 0.46294 0.47007 0.47093 Eigenvalues --- 0.47300 0.48127 0.48989 0.49555 0.50754 Eigenvalues --- 0.51161 0.53117 0.53694 0.54962 0.59624 Eigenvalues --- 0.62800 0.63439 1.25631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.78644276D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89151 0.10849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.700099D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780910 2.572261 2 9 0 -3.577341 -1.136274 1.744343 3 9 0 -7.049909 -1.127337 -1.418434 4 8 0 -0.882373 0.272395 -1.281081 5 7 0 -2.120712 2.064547 0.710556 6 7 0 1.551154 -1.021297 0.240930 7 7 0 -1.798162 2.770301 -0.409753 8 7 0 -3.446293 3.818326 0.732261 9 7 0 8.666421 1.000879 -1.655613 10 6 0 -1.573272 -0.218159 -0.146844 11 6 0 -0.893380 -1.576333 0.259447 12 6 0 -1.441644 0.809758 1.013131 13 6 0 -3.058381 -0.467109 -0.481312 14 6 0 -0.817613 -2.547508 -0.933173 15 6 0 0.479493 -1.402482 0.870247 16 6 0 -3.987397 -0.909372 0.465900 17 6 0 -3.547801 -0.261061 -1.777300 18 6 0 2.665540 -0.992953 1.063002 19 6 0 -5.327073 -1.138782 0.185808 20 6 0 -4.884927 -0.477252 -2.110786 21 6 0 -3.103635 2.706005 1.371669 22 6 0 2.425694 -1.374101 2.362069 23 6 0 -5.752340 -0.912705 -1.117647 24 6 0 3.960453 -0.571714 0.497924 25 6 0 -2.624326 3.807027 -0.349976 26 6 0 5.141012 -0.581972 1.263835 27 6 0 4.030823 -0.145514 -0.840796 28 6 0 6.350719 -0.179133 0.716410 29 6 0 5.235831 0.259288 -1.399631 30 6 0 6.407326 0.245882 -0.623353 31 6 0 7.653039 0.662087 -1.192740 32 1 0 -1.533321 -2.017701 1.027847 33 1 0 -0.382970 1.023827 1.172528 34 1 0 -1.872122 0.422266 1.935398 35 1 0 -0.168154 -2.145898 -1.711962 36 1 0 -1.810501 -2.718545 -1.355964 37 1 0 -0.414831 -3.509283 -0.604625 38 1 0 -1.071418 1.229950 -1.348822 39 1 0 -2.850924 0.070876 -2.537048 40 1 0 -6.007321 -1.479778 0.956437 41 1 0 -5.251096 -0.314257 -3.117770 42 1 0 -3.525300 2.337409 2.295944 43 1 0 3.115135 -1.436375 3.190833 44 1 0 -2.626049 4.575615 -1.110392 45 1 0 5.121405 -0.910257 2.297132 46 1 0 3.125325 -0.135432 -1.435059 47 1 0 7.252969 -0.192644 1.317754 48 1 0 5.276215 0.586513 -2.432806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666220 4.289568 6.325869 0.000000 5 N 5.154889 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148366 4.819293 7 N 6.014040 4.802804 6.617392 2.799539 1.362798 8 N 7.242959 5.058611 6.486226 4.816727 2.198494 9 N 9.384426 12.885528 15.861545 9.583863 11.094701 10 C 3.911114 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742414 2.980421 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921231 4.095946 6.410451 2.842021 5.066653 15 C 1.766576 4.158463 7.874367 3.047638 4.336687 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281587 10.028237 4.436611 5.690407 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696978 21 C 6.043966 3.889266 6.168652 4.230077 1.347099 22 C 1.723992 6.039419 10.204909 5.189104 5.934780 23 C 7.538369 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660980 11.189693 5.227843 6.631414 25 C 7.158402 5.452580 6.713818 4.049072 2.101093 26 C 4.723447 8.749161 12.494421 6.594521 7.748730 27 C 4.999806 8.096216 11.139133 4.950555 6.718069 28 C 6.101270 10.026921 13.602702 7.517411 8.763520 29 C 6.319728 9.460664 12.363757 6.119366 7.863242 30 C 6.794939 10.354222 13.550464 7.319359 8.821241 31 C 8.222377 11.746573 14.813158 8.544759 10.055627 32 H 2.777992 2.338439 6.099983 3.316537 4.136478 33 H 3.337736 3.898335 7.469182 2.614241 2.077562 34 H 3.493814 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958623 6.962915 2.558106 5.235354 36 H 4.789179 3.903486 5.476061 3.132531 5.219646 37 H 3.803766 4.598944 7.096493 3.870048 5.975560 38 H 5.273286 4.631019 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967587 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952460 3.517591 6.182552 4.903515 2.135597 43 H 2.455797 6.853585 11.165526 6.236824 6.769219 44 H 8.090565 6.456016 7.224202 4.646208 3.142719 45 H 4.452413 8.719222 12.727665 7.088556 7.988426 46 H 4.933947 7.485720 10.223480 4.031336 6.079842 47 H 6.797644 10.879707 14.592214 8.553010 9.660719 48 H 7.142749 9.939921 12.485975 6.273225 8.171893 6 7 8 9 10 6 N 0.000000 7 N 5.100737 0.000000 8 N 6.974083 2.262496 0.000000 9 N 7.636301 10.685996 12.663245 0.000000 10 C 3.249222 3.008419 4.535884 10.421792 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592479 2.448557 3.626153 10.456180 1.555469 13 C 4.698571 3.474780 4.470816 11.874550 1.542528 14 C 3.052686 5.432728 7.085723 10.151841 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766012 12.971854 2.584807 17 C 5.536294 3.757735 4.790574 12.279842 2.561053 18 C 1.385085 6.021272 7.785390 6.883081 4.475663 19 C 6.879451 5.299890 5.329997 14.275393 3.879333 20 C 6.873842 4.792519 5.348325 13.639322 3.858919 21 C 6.069466 2.209493 1.327974 12.272168 3.632992 22 C 2.321319 6.534526 8.006111 7.792879 4.860307 23 C 7.429573 5.449878 5.578770 14.555133 4.346201 24 C 2.464323 6.719716 8.613202 5.408965 5.582369 25 C 6.410657 1.326997 1.359042 11.707268 4.165105 26 C 3.758513 7.886112 9.663695 4.843253 6.870516 27 C 2.843569 6.531833 8.607776 4.844266 5.647365 28 C 4.896034 8.739088 10.581180 3.518721 7.970971 29 C 4.231806 7.534062 9.622421 3.519153 6.939835 30 C 5.092655 8.587686 10.568531 2.595976 8.008268 31 C 6.490161 9.715082 11.698830 1.164463 9.327033 32 H 3.335573 5.006176 6.148662 10.970301 2.149383 33 H 2.965003 2.748919 4.169773 9.481054 2.167970 34 H 4.083371 3.319408 3.931765 11.148589 2.198906 35 H 2.834525 5.340569 7.231348 9.378438 2.853091 36 H 4.090409 5.569820 7.054586 11.121592 2.787504 37 H 3.281788 6.433098 8.041820 10.193884 3.518955 38 H 3.804380 1.944913 4.082968 9.745363 1.947724 39 H 5.318675 3.594522 5.008616 11.588402 2.725621 40 H 7.606096 6.135688 5.888891 15.109440 4.740221 41 H 7.619146 5.363824 5.929443 14.055773 4.728850 42 H 6.424514 3.239012 2.155101 12.885619 4.038385 43 H 3.364558 7.402758 8.758356 7.761766 5.882627 44 H 7.113405 2.106052 2.154450 11.857314 5.001704 45 H 4.121527 8.291811 9.910286 5.643029 7.160358 46 H 2.464084 5.808206 7.969670 5.660706 4.872695 47 H 5.861476 9.679168 11.441367 3.501893 8.946968 48 H 4.859012 7.675186 9.825701 3.502745 7.265576 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952922 18 C 3.694854 4.485668 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855086 5.852709 20 C 4.770580 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093750 5.107758 2.803729 5.201745 6.559524 24 C 4.962441 5.599692 7.087586 5.364859 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197697 6.732840 8.383840 6.647962 4.749517 27 C 5.244574 5.856406 7.105594 5.411602 4.137582 28 C 7.391749 7.860463 9.489396 7.727568 5.999296 29 C 6.609786 7.121314 8.376449 6.688786 5.525991 30 C 7.576287 8.037560 9.493584 7.752339 6.331442 31 C 8.953248 9.359537 10.794245 9.062053 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785882 1.089053 2.835258 4.261484 3.161383 35 H 2.176422 4.217086 3.561775 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776147 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625277 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137285 2.884605 3.974480 6.451448 5.661958 43 H 4.967978 5.527363 7.248202 5.805907 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021750 45 H 6.385410 6.905123 8.650146 6.956105 4.881151 46 H 4.593205 5.267278 6.265609 4.649382 3.730988 47 H 8.330523 8.757505 10.470716 8.703237 6.895212 48 H 7.070363 7.553407 8.624612 7.014680 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830457 4.349342 6.860098 4.596991 5.043176 22 C 6.703668 7.352270 1.374909 8.055860 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851562 1.474298 9.310054 9.222529 25 C 4.976749 4.409014 7.281415 5.661531 5.154204 26 C 9.169065 9.211241 2.517380 10.538168 10.579154 27 C 8.159828 7.637142 2.491304 9.466294 9.011855 28 C 10.366902 10.208134 3.789852 11.729164 11.589723 29 C 9.482294 8.807132 3.773468 10.772332 10.172413 30 C 10.515292 10.034597 4.287128 11.843486 11.412729 31 C 11.862559 11.254009 5.718625 13.176753 12.623054 32 H 2.750758 3.874631 4.322242 3.984229 4.843271 33 H 4.150720 4.513157 3.656885 5.485859 5.770703 34 H 2.899495 4.130250 4.832628 4.175479 5.124230 35 H 4.567132 3.870258 4.130318 5.588404 5.019103 36 H 3.366181 3.038908 5.372523 4.151986 3.878820 37 H 4.546294 4.662790 4.312955 5.511277 5.607449 38 H 4.046337 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687167 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755553 4.831550 7.137083 4.447804 5.402793 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867116 4.968685 7.983327 6.452131 5.624481 45 H 9.291054 9.600916 2.749762 10.662111 10.942757 46 H 7.402934 6.683077 2.680868 8.664695 8.045967 47 H 11.295361 11.235687 4.663678 12.666251 12.616038 48 H 9.821134 8.888832 4.640152 11.057283 10.221747 21 22 23 24 25 21 C 0.000000 22 C 6.942740 0.000000 23 C 5.129074 8.899526 0.000000 24 C 7.836339 2.544473 9.852142 0.000000 25 C 2.099059 7.726706 5.713989 7.953088 0.000000 26 C 8.876747 3.034228 11.155536 1.407283 9.064666 27 C 7.995415 3.787375 9.817104 1.406687 7.755933 28 C 9.906473 4.420629 12.263195 2.432125 9.878162 29 C 9.122128 4.971440 11.054094 2.432667 8.687364 30 C 10.024505 5.233592 12.224735 2.812990 9.712221 31 C 11.245436 6.641375 13.497770 4.244502 10.780775 32 H 4.989740 4.227075 4.860482 5.705545 6.084090 33 H 3.204903 3.879905 6.150220 4.676127 3.884315 34 H 2.655161 4.677628 5.114619 6.088781 4.152752 35 H 6.454982 4.890955 5.749532 4.940349 6.582181 36 H 6.207892 5.794536 4.342344 6.430373 6.652625 37 H 7.054446 4.629131 5.957719 5.384054 7.646901 38 H 3.702663 5.725521 5.153198 5.654749 3.170259 39 H 4.720788 7.343841 3.376441 7.484573 4.335142 40 H 5.111222 8.550012 2.165274 10.019547 6.411059 41 H 5.821394 9.491312 2.147063 9.899099 5.616546 42 H 1.080717 7.013845 5.213018 8.229967 3.157914 43 H 7.690369 1.079841 9.872657 2.951942 8.542365 44 H 3.143907 8.542671 6.316281 8.512561 1.081186 45 H 9.032448 2.736097 11.397327 2.167849 9.447555 46 H 7.399421 4.054869 8.917278 2.150396 7.055414 47 H 10.754735 5.078288 13.250952 3.414158 10.786086 48 H 9.443949 5.912724 11.207423 3.414952 8.782280 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160893 8.101568 7.543125 8.420460 33 H 5.753373 4.990231 6.855489 6.226672 7.066718 34 H 7.116427 6.547853 8.334430 7.853150 8.667616 35 H 6.283986 4.732005 7.229167 5.923303 7.081145 36 H 7.729931 6.403667 8.794820 7.649849 8.766826 37 H 6.551923 5.579835 7.655567 6.838431 7.787390 38 H 6.978777 5.308753 7.831910 6.381704 7.578015 39 H 8.873780 7.091018 9.763080 8.168526 9.455583 40 H 11.188650 10.284680 12.428614 11.618255 12.633175 41 H 11.281226 9.558614 12.219710 10.642208 11.935438 42 H 9.202880 8.549798 10.313276 9.733102 10.561905 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621066 8.165519 10.321202 8.973489 10.029241 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384675 3.255016 0.000000 34 H 10.028531 2.625238 1.778038 0.000000 35 H 8.326189 3.063767 4.291105 4.775165 0.000000 36 H 10.050567 2.500113 4.736715 4.549896 1.775377 37 H 9.101468 2.478064 4.869124 4.902294 1.773658 38 H 8.744311 4.050820 2.621766 3.475569 3.513418 39 H 10.606127 4.336671 4.556300 4.591765 3.576606 40 H 13.993283 4.506788 6.160200 4.655750 6.454451 41 H 13.083412 5.823205 6.625389 6.123270 5.582787 42 H 11.829323 4.954093 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728941 5.468400 5.943131 44 H 10.999188 7.016975 4.781039 5.205338 7.182053 45 H 4.589187 6.864611 5.941680 7.128526 6.751228 46 H 4.603797 5.595696 4.522336 6.053551 3.868546 47 H 2.682014 8.978516 7.733592 9.166617 8.250299 48 H 2.681933 8.070182 6.724288 8.378956 6.134072 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017077 4.842031 0.000000 39 H 3.202860 4.741977 2.433511 0.000000 40 H 4.949246 6.150751 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229946 4.531260 5.380499 4.746117 43 H 6.824897 5.582393 6.726439 8.406800 9.392210 44 H 7.343718 8.397075 3.696919 4.730602 7.236889 45 H 8.041538 6.769420 7.498301 9.374964 11.223652 46 H 5.571455 4.960362 4.414108 6.080501 9.535813 47 H 9.781382 8.572677 8.856061 10.817467 13.327511 48 H 7.893323 7.246089 6.471590 8.144148 11.961384 41 42 43 44 45 41 H 0.000000 42 H 6.270407 0.000000 43 H 10.538095 7.690101 0.000000 44 H 5.901804 4.173888 9.359795 0.000000 45 H 11.716021 9.236495 2.258455 10.086083 0.000000 46 H 8.545637 8.016616 4.805355 7.441618 4.302783 47 H 13.268018 11.114365 4.709242 11.235088 2.453103 48 H 10.587957 10.143637 6.355128 8.950280 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618614149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 2 cycles NFock= 2 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 0.000000643 -0.000003171 -0.000002445 2 9 0.000000437 -0.000002768 -0.000000769 3 9 -0.000000105 0.000000770 -0.000000178 4 8 -0.000000286 0.000001538 0.000000640 5 7 -0.000000180 -0.000001157 0.000003010 6 7 -0.000000072 -0.000000153 -0.000001460 7 7 -0.000000533 0.000000141 0.000004155 8 7 -0.000000566 -0.000001340 0.000005607 9 7 -0.000000423 0.000003356 -0.000000018 10 6 -0.000000009 -0.000000074 0.000000128 11 6 0.000000381 -0.000000460 -0.000001664 12 6 0.000000016 -0.000001470 0.000001386 13 6 -0.000000043 0.000000153 -0.000000005 14 6 0.000000209 0.000001074 -0.000002990 15 6 0.000000260 -0.000001082 -0.000001739 16 6 0.000000258 -0.000001176 -0.000000416 17 6 -0.000000232 0.000001742 0.000000425 18 6 0.000000458 -0.000000965 -0.000001572 19 6 0.000000183 -0.000001039 -0.000000443 20 6 -0.000000277 0.000001984 0.000000291 21 6 -0.000000031 -0.000002397 0.000004063 22 6 0.000000548 -0.000002719 -0.000001935 23 6 -0.000000063 0.000000582 -0.000000123 24 6 0.000000162 -0.000000066 -0.000001293 25 6 -0.000000538 0.000000029 0.000005330 26 6 0.000000344 -0.000000876 -0.000001440 27 6 -0.000000102 0.000001659 -0.000000785 28 6 0.000000140 0.000000025 -0.000001232 29 6 -0.000000201 0.000002525 -0.000000361 30 6 -0.000000148 0.000001711 -0.000000618 31 6 -0.000000385 0.000002597 -0.000000244 32 1 0.000000468 -0.000001546 -0.000002249 33 1 -0.000000010 -0.000001583 0.000001491 34 1 0.000000260 -0.000002756 0.000000943 35 1 0.000000011 0.000002139 -0.000002603 36 1 0.000000166 0.000001451 -0.000003073 37 1 0.000000396 0.000000698 -0.000004320 38 1 -0.000000394 0.000001526 0.000001855 39 1 -0.000000450 0.000002816 0.000000680 40 1 0.000000352 -0.000002119 -0.000000791 41 1 -0.000000479 0.000003214 0.000000575 42 1 0.000000002 -0.000003460 0.000003708 43 1 0.000000760 -0.000003653 -0.000002198 44 1 -0.000000871 0.000001054 0.000006401 45 1 0.000000483 -0.000002217 -0.000001865 46 1 -0.000000245 0.000002265 -0.000000571 47 1 0.000000214 -0.000000650 -0.000001309 48 1 -0.000000505 0.000003849 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001750 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 0.000000032 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 Trust test= 0.00D+00 RLast= 7.96D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00231 0.00281 0.00323 0.00531 Eigenvalues --- 0.00723 0.00965 0.01400 0.01419 0.01477 Eigenvalues --- 0.01745 0.01769 0.01905 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02274 0.02404 Eigenvalues --- 0.02446 0.02622 0.02934 0.03760 0.04745 Eigenvalues --- 0.04812 0.04908 0.05402 0.05507 0.05620 Eigenvalues --- 0.05638 0.05840 0.05881 0.06508 0.07220 Eigenvalues --- 0.07900 0.08364 0.08416 0.09418 0.12638 Eigenvalues --- 0.14212 0.14902 0.15675 0.15984 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16022 Eigenvalues --- 0.16030 0.16066 0.16139 0.16465 0.17164 Eigenvalues --- 0.17952 0.18956 0.19535 0.20242 0.22000 Eigenvalues --- 0.22451 0.22779 0.23020 0.23968 0.23998 Eigenvalues --- 0.24317 0.24591 0.24879 0.24924 0.25005 Eigenvalues --- 0.25101 0.25521 0.25763 0.26199 0.26391 Eigenvalues --- 0.27398 0.28111 0.28769 0.29269 0.30692 Eigenvalues --- 0.31519 0.31970 0.33572 0.34379 0.34455 Eigenvalues --- 0.34542 0.34654 0.34705 0.34834 0.35124 Eigenvalues --- 0.35432 0.35444 0.35459 0.35535 0.35612 Eigenvalues --- 0.35666 0.35686 0.35821 0.35949 0.36164 Eigenvalues --- 0.36326 0.40818 0.41087 0.41655 0.41803 Eigenvalues --- 0.42053 0.42787 0.43975 0.44194 0.45222 Eigenvalues --- 0.45709 0.46201 0.46262 0.47072 0.47094 Eigenvalues --- 0.47395 0.48126 0.48884 0.49710 0.50760 Eigenvalues --- 0.51186 0.53099 0.53688 0.54989 0.59340 Eigenvalues --- 0.62499 0.63321 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.02326987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21929 0.78071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 -0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 0.00000 -0.00000 0.00000 0.00000 2.61743 R12 2.50766 0.00000 -0.00000 0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 -0.00000 0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 0.00000 2.97112 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 -0.00000 -0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 -0.00000 0.00000 -0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 0.00000 2.62244 R30 2.63606 0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 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0.00000 0.00000 1.92925 A55 2.14362 0.00000 -0.00000 0.00000 0.00000 2.14362 A56 2.21030 -0.00000 0.00000 -0.00000 -0.00000 2.21030 A57 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A58 2.10407 0.00000 -0.00000 0.00000 -0.00000 2.10407 A59 2.25204 0.00000 0.00000 0.00000 0.00000 2.25204 A60 2.06869 0.00000 -0.00000 0.00000 0.00000 2.06869 A61 2.08426 0.00000 0.00000 -0.00000 0.00000 2.08426 A62 2.13023 -0.00000 -0.00000 -0.00000 -0.00000 2.13023 A63 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 0.00000 -0.00000 0.00000 0.00000 2.08895 A65 2.06939 -0.00000 0.00000 -0.00000 -0.00000 2.06939 A66 2.00304 -0.00000 0.00000 -0.00000 -0.00000 2.00304 A67 2.12314 0.00000 -0.00000 0.00000 0.00000 2.12314 A68 2.15699 -0.00000 -0.00000 -0.00000 -0.00000 2.15699 A69 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A70 2.10093 -0.00000 0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 0.00000 -0.00000 0.00000 0.00000 2.07099 A72 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 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0.00000 -0.00000 -0.72103 D7 1.40335 -0.00000 -0.00000 0.00000 -0.00000 1.40335 D8 3.12256 -0.00000 -0.00000 0.00000 -0.00000 3.12256 D9 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D10 -0.98799 -0.00000 -0.00000 -0.00000 -0.00000 -0.98799 D11 1.10301 -0.00000 -0.00000 -0.00000 -0.00000 1.10301 D12 -3.12445 -0.00000 -0.00000 -0.00000 -0.00000 -3.12445 D13 2.13267 -0.00000 -0.00000 -0.00000 -0.00000 2.13267 D14 -2.05951 -0.00000 -0.00000 -0.00000 -0.00000 -2.05951 D15 -0.00379 -0.00000 -0.00000 -0.00000 -0.00000 -0.00379 D16 -0.00264 0.00000 0.00000 -0.00000 -0.00000 -0.00264 D17 -3.13819 -0.00000 0.00000 -0.00000 0.00000 -3.13819 D18 -3.12511 0.00000 0.00000 -0.00000 0.00000 -3.12511 D19 0.02252 -0.00000 0.00000 0.00000 0.00000 0.02252 D20 -0.00800 -0.00000 -0.00000 0.00000 -0.00000 -0.00800 D21 -3.11152 -0.00000 0.00000 0.00000 0.00000 -3.11152 D22 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13471 -0.00000 -0.00000 -0.00000 -0.00000 -3.13471 D24 0.00634 -0.00000 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0.00018 D114 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14060 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D119 3.13948 0.00000 0.00000 -0.00000 0.00000 3.13948 D120 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D124 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.024762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780907 2.572262 2 9 0 -3.577342 -1.136275 1.744342 3 9 0 -7.049908 -1.127339 -1.418438 4 8 0 -0.882372 0.272397 -1.281079 5 7 0 -2.120714 2.064547 0.710558 6 7 0 1.551155 -1.021297 0.240930 7 7 0 -1.798163 2.770302 -0.409750 8 7 0 -3.446296 3.818325 0.732263 9 7 0 8.666422 1.000874 -1.655615 10 6 0 -1.573272 -0.218158 -0.146843 11 6 0 -0.893380 -1.576332 0.259448 12 6 0 -1.441646 0.809759 1.013132 13 6 0 -3.058380 -0.467109 -0.481312 14 6 0 -0.817612 -2.547506 -0.933173 15 6 0 0.479493 -1.402480 0.870247 16 6 0 -3.987397 -0.909372 0.465899 17 6 0 -3.547800 -0.261060 -1.777301 18 6 0 2.665541 -0.992952 1.063002 19 6 0 -5.327073 -1.138783 0.185806 20 6 0 -4.884926 -0.477251 -2.110788 21 6 0 -3.103638 2.706004 1.371670 22 6 0 2.425695 -1.374099 2.362069 23 6 0 -5.752339 -0.912706 -1.117649 24 6 0 3.960453 -0.571713 0.497924 25 6 0 -2.624328 3.807027 -0.349973 26 6 0 5.141013 -0.581969 1.263836 27 6 0 4.030825 -0.145518 -0.840798 28 6 0 6.350720 -0.179131 0.716410 29 6 0 5.235832 0.259282 -1.399633 30 6 0 6.407327 0.245880 -0.623354 31 6 0 7.653040 0.662083 -1.192742 32 1 0 -1.533320 -2.017700 1.027848 33 1 0 -0.382971 1.023828 1.172531 34 1 0 -1.872124 0.422266 1.935399 35 1 0 -0.168153 -2.145896 -1.711962 36 1 0 -1.810500 -2.718544 -1.355963 37 1 0 -0.414830 -3.509281 -0.604626 38 1 0 -1.071418 1.229952 -1.348820 39 1 0 -2.850923 0.070878 -2.537048 40 1 0 -6.007321 -1.479781 0.956434 41 1 0 -5.251094 -0.314255 -3.117771 42 1 0 -3.525304 2.337407 2.295945 43 1 0 3.115136 -1.436372 3.190834 44 1 0 -2.626052 4.575616 -1.110388 45 1 0 5.121405 -0.910250 2.297134 46 1 0 3.125326 -0.135438 -1.435061 47 1 0 7.252969 -0.192640 1.317754 48 1 0 5.276217 0.586504 -2.432809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465982 0.000000 3 F 8.797962 4.697017 0.000000 4 O 4.666219 4.289567 6.325869 0.000000 5 N 5.154888 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345553 8.760310 3.148366 4.819295 7 N 6.014038 4.802805 6.617392 2.799539 1.362798 8 N 7.242957 5.058611 6.486226 4.816727 2.198494 9 N 9.384426 12.885530 15.861544 9.583863 11.094705 10 C 3.911113 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396853 2.406479 3.868572 12 C 3.742412 2.980422 6.412292 2.421766 1.458485 13 C 5.065383 2.381311 4.152879 2.433415 2.951111 14 C 3.921232 4.095945 6.410450 2.842021 5.066653 15 C 1.766576 4.158463 7.874368 3.047638 4.336688 16 C 5.269587 1.361634 3.602389 3.753624 3.519739 17 C 6.310072 3.628890 3.625463 2.763207 3.692488 18 C 2.552650 6.281588 10.028237 4.436610 5.690409 19 C 6.572982 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696978 21 C 6.043965 3.889266 6.168652 4.230077 1.347099 22 C 1.723992 6.039420 10.204909 5.189103 5.934779 23 C 7.538369 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660982 11.189692 5.227842 6.631416 25 C 7.158400 5.452580 6.713817 4.049072 2.101093 26 C 4.723447 8.749162 12.494421 6.594520 7.748731 27 C 4.999806 8.096218 11.139133 4.950556 6.718074 28 C 6.101270 10.026922 13.602702 7.517410 8.763522 29 C 6.319728 9.460666 12.363757 6.119367 7.863247 30 C 6.794939 10.354224 13.550464 7.319360 8.821245 31 C 8.222377 11.746575 14.813158 8.544760 10.055631 32 H 2.777993 2.338439 6.099984 3.316537 4.136478 33 H 3.337734 3.898335 7.469182 2.614240 2.077562 34 H 3.493814 2.318043 6.360735 3.368650 2.063764 35 H 4.399545 4.958622 6.962913 2.558106 5.235354 36 H 4.789179 3.903485 5.476060 3.132532 5.219646 37 H 3.803767 4.598944 7.096492 3.870048 5.975560 38 H 5.273285 4.631019 6.426820 0.978386 2.457358 39 H 6.526799 4.507239 4.507604 2.343770 3.880060 40 H 6.967588 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487631 42 H 5.952459 3.517591 6.182551 4.903515 2.135597 43 H 2.455797 6.853587 11.165527 6.236823 6.769219 44 H 8.090563 6.456016 7.224202 4.646208 3.142719 45 H 4.452413 8.719223 12.727665 7.088554 7.988424 46 H 4.933947 7.485722 10.223480 4.031338 6.079849 47 H 6.797644 10.879708 14.592213 8.553009 9.660720 48 H 7.142749 9.939923 12.485975 6.273227 8.171901 6 7 8 9 10 6 N 0.000000 7 N 5.100739 0.000000 8 N 6.974085 2.262496 0.000000 9 N 7.636301 10.686000 12.663252 0.000000 10 C 3.249222 3.008420 4.535884 10.421794 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592480 2.448556 3.626153 10.456184 1.555468 13 C 4.698571 3.474780 4.470815 11.874551 1.542528 14 C 3.052686 5.432728 7.085723 10.151839 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544249 4.370298 4.766011 12.971855 2.584807 17 C 5.536294 3.757735 4.790573 12.279842 2.561053 18 C 1.385085 6.021273 7.785392 6.883081 4.475664 19 C 6.879451 5.299890 5.329996 14.275394 3.879333 20 C 6.873842 4.792519 5.348324 13.639321 3.858919 21 C 6.069468 2.209493 1.327974 12.272174 3.632992 22 C 2.321319 6.534525 8.006111 7.792879 4.860306 23 C 7.429573 5.449878 5.578769 14.555133 4.346201 24 C 2.464324 6.719717 8.613205 5.408965 5.582369 25 C 6.410658 1.326997 1.359042 11.707273 4.165105 26 C 3.758513 7.886112 9.663696 4.843253 6.870516 27 C 2.843569 6.531838 8.607782 4.844266 5.647367 28 C 4.896034 8.739089 10.581183 3.518721 7.970971 29 C 4.231806 7.534068 9.622428 3.519153 6.939837 30 C 5.092655 8.587689 10.568536 2.595976 8.008269 31 C 6.490161 9.715086 11.698836 1.164463 9.327034 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965006 2.748918 4.169773 9.481058 2.167970 34 H 4.083372 3.319408 3.931765 11.148593 2.198906 35 H 2.834525 5.340570 7.231348 9.378436 2.853091 36 H 4.090409 5.569820 7.054585 11.121590 2.787504 37 H 3.281787 6.433098 8.041820 10.193882 3.518955 38 H 3.804381 1.944913 4.082968 9.745365 1.947724 39 H 5.318674 3.594521 5.008615 11.588402 2.725621 40 H 7.606097 6.135688 5.888890 15.109440 4.740221 41 H 7.619145 5.363823 5.929442 14.055772 4.728850 42 H 6.424516 3.239012 2.155101 12.885625 4.038385 43 H 3.364558 7.402757 8.758356 7.761767 5.882627 44 H 7.113406 2.106052 2.154450 11.857320 5.001703 45 H 4.121527 8.291809 9.910285 5.643029 7.160357 46 H 2.464084 5.808213 7.969678 5.660706 4.872697 47 H 5.861476 9.679168 11.441368 3.501893 8.946968 48 H 4.859012 7.675194 9.825711 3.502745 7.265578 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832548 4.512179 17 C 3.595028 3.656372 1.400562 3.659824 4.952922 18 C 3.694854 4.485670 5.951864 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855085 5.852709 20 C 4.770580 4.824049 2.447767 4.713361 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962441 5.599695 7.087586 5.364858 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197697 6.732841 8.383840 6.647962 4.749517 27 C 5.244574 5.856410 7.105595 5.411600 4.137582 28 C 7.391749 7.860465 9.489396 7.727568 5.999296 29 C 6.609786 7.121318 8.376450 6.688784 5.525991 30 C 7.576287 8.037563 9.493585 7.752338 6.331442 31 C 8.953248 9.359540 10.794245 9.062052 7.744554 32 H 1.093054 2.828983 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592719 34 H 2.785883 1.089053 2.835258 4.261484 3.161384 35 H 2.176422 4.217086 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776146 39 H 3.790206 3.890474 2.135069 3.682758 4.987195 40 H 5.162122 5.107895 3.433492 5.625276 6.487847 41 H 5.655804 5.730591 3.432532 5.423619 7.065986 42 H 5.137284 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527363 7.248202 5.805907 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021749 45 H 6.385410 6.905123 8.650146 6.956106 4.881151 46 H 4.593205 5.267284 6.265610 4.649379 3.730988 47 H 8.330523 8.757506 10.470716 8.703238 6.895212 48 H 7.070363 7.553412 8.624614 7.014677 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870850 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206609 2.430527 0.000000 21 C 3.830457 4.349341 6.860100 4.596991 5.043175 22 C 6.703669 7.352270 1.374909 8.055861 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388651 24 C 7.955084 7.851561 1.474298 9.310055 9.222529 25 C 4.976749 4.409013 7.281416 5.661531 5.154204 26 C 9.169065 9.211241 2.517380 10.538169 10.579154 27 C 8.159829 7.637142 2.491304 9.466294 9.011855 28 C 10.366902 10.208134 3.789852 11.729165 11.589722 29 C 9.482295 8.807132 3.773468 10.772333 10.172412 30 C 10.515293 10.034597 4.287128 11.843487 11.412728 31 C 11.862560 11.254009 5.718625 13.176754 12.623053 32 H 2.750758 3.874632 4.322242 3.984230 4.843271 33 H 4.150720 4.513156 3.656887 5.485859 5.770703 34 H 2.899495 4.130250 4.832630 4.175479 5.124230 35 H 4.567131 3.870257 4.130318 5.588403 5.019102 36 H 3.366179 3.038908 5.372523 4.151985 3.878820 37 H 4.546293 4.662790 4.312954 5.511277 5.607449 38 H 4.046337 2.922187 4.972227 5.106523 4.247115 39 H 3.357105 1.083068 6.672590 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755553 4.831549 7.137086 4.447803 5.402792 43 H 7.625547 8.393952 2.219555 8.966026 9.645107 44 H 5.867116 4.968685 7.983328 6.452131 5.624481 45 H 9.291054 9.600915 2.749762 10.662111 10.942756 46 H 7.402936 6.683077 2.680868 8.664696 8.045967 47 H 11.295361 11.235686 4.663678 12.666252 12.616037 48 H 9.821136 8.888832 4.640152 11.057284 10.221747 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129073 8.899526 0.000000 24 C 7.836342 2.544473 9.852142 0.000000 25 C 2.099059 7.726705 5.713988 7.953090 0.000000 26 C 8.876748 3.034228 11.155536 1.407283 9.064667 27 C 7.995421 3.787375 9.817104 1.406688 7.755939 28 C 9.906475 4.420629 12.263195 2.432125 9.878164 29 C 9.122134 4.971440 11.054094 2.432667 8.687370 30 C 10.024510 5.233592 12.224735 2.812990 9.712225 31 C 11.245441 6.641375 13.497770 4.244502 10.780781 32 H 4.989739 4.227075 4.860483 5.705545 6.084089 33 H 3.204903 3.879904 6.150220 4.676129 3.884315 34 H 2.655161 4.677629 5.114619 6.088783 4.152752 35 H 6.454982 4.890955 5.749530 4.940348 6.582181 36 H 6.207891 5.794536 4.342343 6.430372 6.652625 37 H 7.054446 4.629132 5.957718 5.384053 7.646901 38 H 3.702663 5.725519 5.153198 5.654749 3.170259 39 H 4.720787 7.343841 3.376441 7.484572 4.335141 40 H 5.111222 8.550013 2.165274 10.019548 6.411059 41 H 5.821394 9.491312 2.147063 9.899098 5.616545 42 H 1.080717 7.013846 5.213017 8.229971 3.157914 43 H 7.690369 1.079841 9.872657 2.951942 8.542365 44 H 3.143907 8.542670 6.316281 8.512563 1.081186 45 H 9.032447 2.736097 11.397327 2.167849 9.447553 46 H 7.399428 4.054869 8.917278 2.150396 7.055422 47 H 10.754736 5.078288 13.250952 3.414158 10.786086 48 H 9.443957 5.912724 11.207423 3.414952 8.782289 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831086 6.160893 8.101568 7.543125 8.420460 33 H 5.753374 4.990236 6.855491 6.226678 7.066722 34 H 7.116429 6.547858 8.334432 7.853155 8.667620 35 H 6.283986 4.732003 7.229167 5.923301 7.081144 36 H 7.729931 6.403666 8.794820 7.649847 8.766825 37 H 6.551923 5.579832 7.655566 6.838427 7.787388 38 H 6.978776 5.308755 7.831910 6.381707 7.578016 39 H 8.873779 7.091018 9.763079 8.168525 9.455583 40 H 11.188650 10.284681 12.428615 11.618256 12.633176 41 H 11.281225 9.558614 12.219709 10.642207 11.935437 42 H 9.202882 8.549804 10.313279 9.733108 10.561911 43 H 2.923611 4.331148 4.262913 5.333384 5.311923 44 H 9.621066 8.165525 10.321203 8.973495 10.029245 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384680 3.255016 0.000000 34 H 10.028535 2.625237 1.778038 0.000000 35 H 8.326188 3.063767 4.291106 4.775166 0.000000 36 H 10.050566 2.500113 4.736715 4.549895 1.775377 37 H 9.101466 2.478064 4.869125 4.902294 1.773658 38 H 8.744312 4.050820 2.621766 3.475569 3.513418 39 H 10.606126 4.336671 4.556300 4.591765 3.576605 40 H 13.993284 4.506788 6.160200 4.655750 6.454449 41 H 13.083411 5.823206 6.625389 6.123270 5.582785 42 H 11.829328 4.954092 3.586335 2.555536 6.887218 43 H 6.649197 5.159902 4.728941 5.468401 5.943132 44 H 10.999193 7.016975 4.781039 5.205338 7.182053 45 H 4.589187 6.864612 5.941679 7.128526 6.751229 46 H 4.603797 5.595696 4.522343 6.053556 3.868543 47 H 2.682014 8.978517 7.733593 9.166619 8.250299 48 H 2.681933 8.070181 6.724295 8.378961 6.134069 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202861 4.741977 2.433511 0.000000 40 H 4.949244 6.150750 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468355 7.229946 4.531260 5.380498 4.746117 43 H 6.824897 5.582394 6.726438 8.406800 9.392212 44 H 7.343719 8.397075 3.696918 4.730601 7.236890 45 H 8.041539 6.769421 7.498299 9.374963 11.223652 46 H 5.571452 4.960357 4.414113 6.080501 9.535814 47 H 9.781382 8.572677 8.856060 10.817466 13.327511 48 H 7.893321 7.246084 6.471594 8.144148 11.961385 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538095 7.690102 0.000000 44 H 5.901803 4.173888 9.359794 0.000000 45 H 11.716020 9.236495 2.258455 10.086080 0.000000 46 H 8.545637 8.016623 4.805355 7.441626 4.302783 47 H 13.268016 11.114367 4.709242 11.235087 2.453103 48 H 10.587957 10.143646 6.355129 8.950289 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620943 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3618227914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3085 368. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2829 2637. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003213 -0.000002245 2 9 0.000000445 -0.000002772 -0.000000739 3 9 -0.000000065 0.000000779 -0.000000166 4 8 -0.000000254 0.000001490 0.000000600 5 7 -0.000000209 -0.000001256 0.000003136 6 7 0.000000260 -0.000000089 -0.000001442 7 7 -0.000000453 0.000000266 0.000003906 8 7 -0.000000415 -0.000001490 0.000005577 9 7 -0.000000450 0.000003355 -0.000000005 10 6 0.000000010 -0.000000048 0.000000088 11 6 0.000000239 -0.000000479 -0.000001779 12 6 0.000000039 -0.000001538 0.000001390 13 6 -0.000000013 0.000000159 0.000000028 14 6 0.000000204 0.000001049 -0.000003022 15 6 0.000000366 -0.000001055 -0.000001738 16 6 0.000000167 -0.000001202 -0.000000379 17 6 -0.000000284 0.000001745 0.000000335 18 6 0.000000270 -0.000000989 -0.000001600 19 6 0.000000183 -0.000001025 -0.000000476 20 6 -0.000000296 0.000001972 0.000000318 21 6 -0.000000212 -0.000002167 0.000004086 22 6 0.000000588 -0.000002683 -0.000002076 23 6 -0.000000061 0.000000581 -0.000000115 24 6 0.000000143 -0.000000086 -0.000001250 25 6 -0.000000652 0.000000060 0.000005455 26 6 0.000000233 -0.000000899 -0.000001472 27 6 -0.000000153 0.000001629 -0.000000694 28 6 0.000000123 -0.000000039 -0.000001069 29 6 -0.000000345 0.000002534 -0.000000440 30 6 -0.000000175 0.000001705 -0.000000605 31 6 -0.000000175 0.000002663 -0.000000342 32 1 0.000000440 -0.000001562 -0.000002205 33 1 0.000000046 -0.000001573 0.000001495 34 1 0.000000238 -0.000002774 0.000000974 35 1 0.000000021 0.000002155 -0.000002597 36 1 0.000000158 0.000001457 -0.000003065 37 1 0.000000399 0.000000695 -0.000004303 38 1 -0.000000414 0.000001557 0.000001882 39 1 -0.000000432 0.000002818 0.000000677 40 1 0.000000362 -0.000002113 -0.000000794 41 1 -0.000000474 0.000003214 0.000000578 42 1 0.000000028 -0.000003472 0.000003689 43 1 0.000000707 -0.000003654 -0.000002239 44 1 -0.000000853 0.000001011 0.000006415 45 1 0.000000503 -0.000002214 -0.000001893 46 1 -0.000000215 0.000002276 -0.000000561 47 1 0.000000249 -0.000000650 -0.000001312 48 1 -0.000000487 0.000003872 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006415 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000015 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 2.91D-11 DEPred=-1.02D-12 R=-2.84D+01 Trust test=-2.84D+01 RLast= 6.72D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00234 0.00278 0.00326 0.00528 Eigenvalues --- 0.00724 0.00965 0.01397 0.01423 0.01478 Eigenvalues --- 0.01743 0.01769 0.01900 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02131 Eigenvalues --- 0.02133 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02403 Eigenvalues --- 0.02446 0.02625 0.02932 0.03766 0.04707 Eigenvalues --- 0.04788 0.04894 0.05405 0.05507 0.05609 Eigenvalues --- 0.05626 0.05836 0.05874 0.06510 0.07226 Eigenvalues --- 0.07962 0.08363 0.08384 0.09415 0.12623 Eigenvalues --- 0.14097 0.14859 0.15621 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16020 Eigenvalues --- 0.16031 0.16062 0.16135 0.16460 0.17148 Eigenvalues --- 0.17944 0.18905 0.19435 0.20182 0.21987 Eigenvalues --- 0.22450 0.22740 0.22988 0.23957 0.23992 Eigenvalues --- 0.24308 0.24576 0.24880 0.24894 0.25002 Eigenvalues --- 0.25101 0.25521 0.25763 0.26190 0.26368 Eigenvalues --- 0.27425 0.28123 0.28787 0.29147 0.30518 Eigenvalues --- 0.31540 0.32011 0.33953 0.34352 0.34452 Eigenvalues --- 0.34543 0.34684 0.34708 0.34844 0.35116 Eigenvalues --- 0.35395 0.35435 0.35457 0.35536 0.35617 Eigenvalues --- 0.35669 0.35686 0.35811 0.35944 0.36131 Eigenvalues --- 0.36533 0.40838 0.41192 0.41606 0.41715 Eigenvalues --- 0.42044 0.42746 0.43922 0.44337 0.45342 Eigenvalues --- 0.45698 0.46208 0.46287 0.47037 0.47087 Eigenvalues --- 0.47291 0.48128 0.48938 0.49569 0.50747 Eigenvalues --- 0.51171 0.53061 0.53688 0.54994 0.59535 Eigenvalues --- 0.62784 0.63355 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.54851175D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.59886263D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91496 R19 2.90997 0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 -0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 0.00000 0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 -0.00000 0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 0.00000 0.00000 0.00000 0.00000 2.65828 R48 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R49 2.65585 0.00000 0.00000 0.00000 0.00000 2.65585 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70517 0.00000 0.00000 0.00000 0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79302 0.00000 0.00000 0.00000 0.00000 1.79302 A9 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A10 1.90410 -0.00000 0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A12 1.91937 -0.00000 0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 0.00000 0.00000 0.00000 1.97963 A17 1.85178 0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 0.00000 0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 -0.00000 0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 -0.00000 0.00000 -0.00000 -0.00000 1.86911 A21 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A22 1.88922 -0.00000 0.00000 0.00000 0.00000 1.88922 A23 1.87314 -0.00000 0.00000 0.00000 0.00000 1.87314 A24 1.89705 -0.00000 0.00000 0.00000 0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 0.00000 0.00000 -0.00000 -0.00000 1.90648 A27 2.14568 -0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A29 2.02764 -0.00000 0.00000 0.00000 0.00000 2.02764 A30 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A31 1.93232 -0.00000 0.00000 -0.00000 -0.00000 1.93232 A32 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A33 1.89911 0.00000 0.00000 0.00000 0.00000 1.89911 A34 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A35 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A36 1.97866 0.00000 0.00000 0.00000 0.00000 1.97866 A37 2.10644 -0.00000 0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 -0.00000 0.00000 0.00000 0.00000 2.08124 A40 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0.00000 2.10407 A59 2.25204 -0.00000 0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08426 -0.00000 0.00000 0.00000 0.00000 2.08426 A62 2.13023 0.00000 0.00000 0.00000 0.00000 2.13023 A63 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A65 2.06939 0.00000 0.00000 0.00000 0.00000 2.06939 A66 2.00304 0.00000 0.00000 0.00000 0.00000 2.00304 A67 2.12314 -0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 -0.00000 0.00000 0.00000 0.00000 2.15699 A69 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A70 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 -0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A73 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 -0.00000 0.00000 0.00000 0.00000 2.09665 A75 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A77 2.09261 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-0.00163 D121 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.430898D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763625 -1.780912 2.572261 2 9 0 -3.577340 -1.136271 1.744344 3 9 0 -7.049910 -1.127337 -1.418430 4 8 0 -0.882373 0.272391 -1.281083 5 7 0 -2.120710 2.064548 0.710552 6 7 0 1.551154 -1.021298 0.240931 7 7 0 -1.798160 2.770299 -0.409758 8 7 0 -3.446289 3.818328 0.732256 9 7 0 8.666419 1.000886 -1.655609 10 6 0 -1.573272 -0.218160 -0.146845 11 6 0 -0.893381 -1.576334 0.259448 12 6 0 -1.441643 0.809759 1.013128 13 6 0 -3.058381 -0.467110 -0.481312 14 6 0 -0.817614 -2.547510 -0.933172 15 6 0 0.479493 -1.402483 0.870247 16 6 0 -3.987397 -0.909370 0.465902 17 6 0 -3.547802 -0.261064 -1.777300 18 6 0 2.665540 -0.992954 1.063002 19 6 0 -5.327073 -1.138780 0.185811 20 6 0 -4.884929 -0.477255 -2.110785 21 6 0 -3.103632 2.706007 1.371665 22 6 0 2.425694 -1.374103 2.362069 23 6 0 -5.752341 -0.912705 -1.117644 24 6 0 3.960452 -0.571714 0.497925 25 6 0 -2.624323 3.807026 -0.349982 26 6 0 5.141014 -0.581982 1.263833 27 6 0 4.030821 -0.145503 -0.840792 28 6 0 6.350720 -0.179141 0.716409 29 6 0 5.235827 0.259301 -1.399626 30 6 0 6.407325 0.245886 -0.623351 31 6 0 7.653037 0.662092 -1.192737 32 1 0 -1.533321 -2.017701 1.027848 33 1 0 -0.382968 1.023827 1.172525 34 1 0 -1.872120 0.422268 1.935396 35 1 0 -0.168154 -2.145902 -1.711961 36 1 0 -1.810502 -2.718547 -1.355962 37 1 0 -0.414833 -3.509285 -0.604623 38 1 0 -1.071417 1.229947 -1.348825 39 1 0 -2.850925 0.070871 -2.537049 40 1 0 -6.007321 -1.479775 0.956440 41 1 0 -5.251098 -0.314261 -3.117769 42 1 0 -3.525296 2.337413 2.295941 43 1 0 3.115135 -1.436376 3.190833 44 1 0 -2.626047 4.575614 -1.110398 45 1 0 5.121408 -0.910277 2.297127 46 1 0 3.125320 -0.135414 -1.435052 47 1 0 7.252971 -0.192660 1.317750 48 1 0 5.276211 0.586535 -2.432798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465981 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666222 4.289568 6.325869 0.000000 5 N 5.154891 3.665479 6.246416 2.951595 0.000000 6 N 2.575329 5.345552 8.760310 3.148367 4.819292 7 N 6.014042 4.802804 6.617392 2.799539 1.362798 8 N 7.242960 5.058611 6.486227 4.816728 2.198494 9 N 9.384426 12.885525 15.861545 9.583862 11.094695 10 C 3.911115 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098744 6.396853 2.406479 3.868572 12 C 3.742415 2.980421 6.412292 2.421766 1.458485 13 C 5.065384 2.381311 4.152879 2.433415 2.951111 14 C 3.921230 4.095947 6.410452 2.842021 5.066653 15 C 1.766576 4.158462 7.874367 3.047639 4.336687 16 C 5.269586 1.361634 3.602389 3.753624 3.519739 17 C 6.310073 3.628890 3.625463 2.763208 3.692488 18 C 2.552650 6.281585 10.028237 4.436611 5.690406 19 C 6.572981 2.343202 2.354122 4.888614 4.562612 20 C 7.452288 4.123847 2.364130 4.155818 4.696979 21 C 6.043968 3.889266 6.168653 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189105 5.934780 23 C 7.538368 3.601609 1.349157 5.014754 5.039354 24 C 3.998092 7.660979 11.189693 5.227843 6.631411 25 C 7.158404 5.452580 6.713818 4.049072 2.101093 26 C 4.723447 8.749161 12.494422 6.594523 7.748733 27 C 4.999806 8.096212 11.139132 4.950552 6.718059 28 C 6.101270 10.026920 13.602702 7.517413 8.763521 29 C 6.319728 9.460660 12.363757 6.119363 7.863232 30 C 6.794939 10.354220 13.550464 7.319359 8.821236 31 C 8.222377 11.746571 14.813158 8.544758 10.055621 32 H 2.777992 2.338439 6.099982 3.316537 4.136479 33 H 3.337738 3.898334 7.469182 2.614241 2.077562 34 H 3.493816 2.318042 6.360734 3.368650 2.063764 35 H 4.399544 4.958624 6.962917 2.558106 5.235354 36 H 4.789178 3.903488 5.476062 3.132530 5.219646 37 H 3.803765 4.598945 7.096493 3.870048 5.975560 38 H 5.273288 4.631018 6.426820 0.978386 2.457358 39 H 6.526800 4.507239 4.507604 2.343770 3.880061 40 H 6.967586 2.577517 2.617483 5.860178 5.265779 41 H 8.408590 5.207428 2.604721 4.775283 5.487632 42 H 5.952461 3.517591 6.182552 4.903515 2.135597 43 H 2.455797 6.853584 11.165526 6.236826 6.769220 44 H 8.090567 6.456016 7.224203 4.646209 3.142719 45 H 4.452413 8.719223 12.727666 7.088560 7.988433 46 H 4.933947 7.485715 10.223479 4.031330 6.079826 47 H 6.797644 10.879707 14.592215 8.553013 9.660723 48 H 7.142749 9.939916 12.485975 6.273220 8.171879 6 7 8 9 10 6 N 0.000000 7 N 5.100736 0.000000 8 N 6.974082 2.262496 0.000000 9 N 7.636301 10.685990 12.663237 0.000000 10 C 3.249221 3.008419 4.535884 10.421791 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592477 2.448557 3.626153 10.456175 1.555468 13 C 4.698571 3.474780 4.470816 11.874549 1.542528 14 C 3.052687 5.432728 7.085724 10.151843 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544248 4.370298 4.766012 12.971852 2.584807 17 C 5.536295 3.757736 4.790575 12.279842 2.561053 18 C 1.385085 6.021272 7.785389 6.883081 4.475663 19 C 6.879451 5.299890 5.329997 14.275392 3.879333 20 C 6.873842 4.792519 5.348326 13.639322 3.858919 21 C 6.069464 2.209493 1.327974 12.272161 3.632992 22 C 2.321319 6.534527 8.006111 7.792879 4.860307 23 C 7.429573 5.449878 5.578770 14.555133 4.346201 24 C 2.464323 6.719714 8.613198 5.408966 5.582368 25 C 6.410655 1.326997 1.359042 11.707260 4.165105 26 C 3.758513 7.886116 9.663698 4.843253 6.870517 27 C 2.843569 6.531823 8.607764 4.844266 5.647362 28 C 4.896033 8.739090 10.581181 3.518721 7.970971 29 C 4.231806 7.534051 9.622408 3.519153 6.939832 30 C 5.092655 8.587681 10.568525 2.595976 8.008266 31 C 6.490161 9.715077 11.698823 1.164463 9.327031 32 H 3.335573 5.006176 6.148662 10.970302 2.149383 33 H 2.965001 2.748919 4.169773 9.481048 2.167970 34 H 4.083368 3.319408 3.931765 11.148584 2.198906 35 H 2.834526 5.340569 7.231348 9.378440 2.853091 36 H 4.090410 5.569819 7.054586 11.121594 2.787504 37 H 3.281790 6.433097 8.041821 10.193888 3.518955 38 H 3.804380 1.944913 4.082968 9.745360 1.947724 39 H 5.318675 3.594522 5.008617 11.588403 2.725621 40 H 7.606096 6.135688 5.888891 15.109438 4.740221 41 H 7.619146 5.363824 5.929445 14.055775 4.728850 42 H 6.424512 3.239012 2.155101 12.885611 4.038386 43 H 3.364558 7.402759 8.758356 7.761766 5.882628 44 H 7.113404 2.106052 2.154450 11.857307 5.001704 45 H 4.121527 8.291820 9.910295 5.643029 7.160361 46 H 2.464084 5.808188 7.969652 5.660706 4.872689 47 H 5.861476 9.679173 11.441372 3.501893 8.946969 48 H 4.859012 7.675170 9.825683 3.502745 7.265571 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539892 3.930490 3.090838 0.000000 15 C 1.512640 2.933460 3.901049 2.499178 0.000000 16 C 3.171813 3.120212 1.398527 3.832549 4.512179 17 C 3.595028 3.656372 1.400562 3.659825 4.952923 18 C 3.694854 4.485667 5.951864 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855087 5.852708 20 C 4.770580 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674812 6.175565 5.474476 22 C 3.934230 4.641679 6.243599 4.770172 2.452354 23 C 5.093749 5.107758 2.803729 5.201746 6.559523 24 C 4.962441 5.599690 7.087585 5.364860 3.598038 25 C 5.687542 3.498631 4.298127 6.632077 6.185598 26 C 6.197696 6.732842 8.383841 6.647960 4.749517 27 C 5.244574 5.856398 7.105592 5.411606 4.137582 28 C 7.391749 7.860463 9.489396 7.727567 5.999295 29 C 6.609786 7.121306 8.376447 6.688790 5.525991 30 C 7.576287 8.037556 9.493583 7.752341 6.331441 31 C 8.953248 9.359533 10.794244 9.062055 7.744554 32 H 1.093054 2.828984 2.647207 2.153726 2.110628 33 H 2.802689 1.091799 3.480791 4.168612 2.592718 34 H 2.785882 1.089053 2.835257 4.261484 3.161382 35 H 2.176422 4.217085 3.561776 1.090688 2.764039 36 H 2.180668 4.265863 2.718673 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808722 3.776147 39 H 3.790206 3.890474 2.135068 3.682757 4.987196 40 H 5.162122 5.107895 3.433492 5.625278 6.487846 41 H 5.655804 5.730591 3.432532 5.423620 7.065986 42 H 5.137285 2.884605 3.974480 6.451448 5.661957 43 H 4.967978 5.527363 7.248202 5.805906 3.511820 44 H 6.536441 4.482616 5.100169 7.351240 7.021750 45 H 6.385409 6.905129 8.650148 6.956101 4.881151 46 H 4.593206 5.267266 6.265605 4.649390 3.730989 47 H 8.330522 8.757508 10.470718 8.703235 6.895212 48 H 7.070364 7.553396 8.624609 7.014685 6.154251 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680201 6.870851 0.000000 19 C 1.387736 2.791057 8.041927 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349342 6.860097 4.596991 5.043177 22 C 6.703668 7.352271 1.374909 8.055859 8.617190 23 C 2.371214 2.391606 8.696113 1.389589 1.388650 24 C 7.955083 7.851562 1.474298 9.310054 9.222529 25 C 4.976749 4.409015 7.281414 5.661531 5.154205 26 C 9.169065 9.211243 2.517380 10.538168 10.579155 27 C 8.159825 7.637141 2.491304 9.466292 9.011855 28 C 10.366902 10.208135 3.789851 11.729164 11.589724 29 C 9.482292 8.807131 3.773468 10.772331 10.172412 30 C 10.515290 10.034597 4.287128 11.843485 11.412729 31 C 11.862558 11.254009 5.718625 13.176752 12.623055 32 H 2.750758 3.874630 4.322242 3.984229 4.843270 33 H 4.150720 4.513157 3.656884 5.485859 5.770704 34 H 2.899495 4.130250 4.832626 4.175478 5.124230 35 H 4.567134 3.870259 4.130318 5.588406 5.019104 36 H 3.366182 3.038908 5.372523 4.151988 3.878821 37 H 4.546294 4.662790 4.312956 5.511278 5.607449 38 H 4.046338 2.922188 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672592 3.874085 2.149259 40 H 2.155477 3.873994 8.687166 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831550 7.137082 4.447804 5.402794 43 H 7.625546 8.393952 2.219555 8.966025 9.645107 44 H 5.867116 4.968686 7.983327 6.452131 5.624482 45 H 9.291055 9.600918 2.749761 10.662111 10.942759 46 H 7.402931 6.683074 2.680868 8.664693 8.045966 47 H 11.295361 11.235689 4.663678 12.666252 12.616040 48 H 9.821131 8.888830 4.640152 11.057280 10.221746 21 22 23 24 25 21 C 0.000000 22 C 6.942741 0.000000 23 C 5.129074 8.899525 0.000000 24 C 7.836336 2.544473 9.852142 0.000000 25 C 2.099059 7.726707 5.713989 7.953086 0.000000 26 C 8.876749 3.034228 11.155536 1.407283 9.064670 27 C 7.995404 3.787375 9.817102 1.406687 7.755922 28 C 9.906473 4.420629 12.263195 2.432125 9.878164 29 C 9.122116 4.971439 11.054093 2.432667 8.687352 30 C 10.024499 5.233592 12.224735 2.812990 9.712215 31 C 11.245429 6.641375 13.497770 4.244502 10.780769 32 H 4.989740 4.227075 4.860482 5.705545 6.084090 33 H 3.204902 3.879905 6.150220 4.676124 3.884314 34 H 2.655161 4.677628 5.114619 6.088778 4.152752 35 H 6.454982 4.890955 5.749533 4.940349 6.582181 36 H 6.207892 5.794535 4.342345 6.430373 6.652625 37 H 7.054446 4.629131 5.957719 5.384055 7.646901 38 H 3.702663 5.725522 5.153198 5.654748 3.170259 39 H 4.720789 7.343842 3.376441 7.484574 4.335143 40 H 5.111222 8.550011 2.165273 10.019546 6.411059 41 H 5.821395 9.491313 2.147063 9.899099 5.616547 42 H 1.080717 7.013844 5.213018 8.229964 3.157914 43 H 7.690369 1.079841 9.872656 2.951941 8.542366 44 H 3.143907 8.542672 6.316282 8.512558 1.081186 45 H 9.032456 2.736097 11.397328 2.167849 9.447565 46 H 7.399404 4.054869 8.917276 2.150396 7.055396 47 H 10.754739 5.078289 13.250953 3.414158 10.786091 48 H 9.443932 5.912723 11.207422 3.414952 8.782262 26 27 28 29 30 26 C 0.000000 27 C 2.419192 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831085 6.160894 8.101568 7.543126 8.420460 33 H 5.753376 4.990221 6.855489 6.226662 7.066714 34 H 7.116428 6.547846 8.334430 7.853142 8.667612 35 H 6.283984 4.732010 7.229166 5.923307 7.081147 36 H 7.729929 6.403671 8.794819 7.649852 8.766827 37 H 6.551920 5.579842 7.655566 6.838438 7.787393 38 H 6.978780 5.308747 7.831912 6.381698 7.578013 39 H 8.873782 7.091017 9.763082 8.168525 9.455584 40 H 11.188650 10.284678 12.428614 11.618254 12.633174 41 H 11.281227 9.558614 12.219712 10.642208 11.935439 42 H 9.202882 8.549787 10.313276 9.733091 10.561899 43 H 2.923611 4.331147 4.262913 5.333383 5.311922 44 H 9.621070 8.165508 10.321205 8.973476 10.029236 45 H 1.084370 3.408928 2.131769 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148219 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384670 3.255017 0.000000 34 H 10.028527 2.625238 1.778038 0.000000 35 H 8.326191 3.063767 4.291105 4.775165 0.000000 36 H 10.050569 2.500113 4.736714 4.549896 1.775377 37 H 9.101472 2.478064 4.869124 4.902294 1.773658 38 H 8.744308 4.050820 2.621766 3.475569 3.513418 39 H 10.606127 4.336670 4.556301 4.591765 3.576607 40 H 13.993282 4.506788 6.160200 4.655750 6.454452 41 H 13.083413 5.823204 6.625389 6.123270 5.582788 42 H 11.829316 4.954093 3.586335 2.555536 6.887219 43 H 6.649197 5.159902 4.728942 5.468399 5.943131 44 H 10.999182 7.016975 4.781039 5.205338 7.182053 45 H 4.589188 6.864610 5.941686 7.128531 6.751223 46 H 4.603797 5.595697 4.522321 6.053539 3.868555 47 H 2.682014 8.978516 7.733595 9.166619 8.250297 48 H 2.681933 8.070182 6.724275 8.378946 6.134079 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017076 4.842030 0.000000 39 H 3.202858 4.741976 2.433512 0.000000 40 H 4.949248 6.150752 6.084405 4.956996 0.000000 41 H 4.552170 6.317716 4.794107 2.499278 4.304588 42 H 6.468357 7.229947 4.531261 5.380500 4.746117 43 H 6.824896 5.582393 6.726440 8.406801 9.392209 44 H 7.343718 8.397075 3.696919 4.730603 7.236889 45 H 8.041534 6.769413 7.498307 9.374967 11.223652 46 H 5.571461 4.960374 4.414097 6.080498 9.535810 47 H 9.781380 8.572674 8.856064 10.817469 13.327511 48 H 7.893329 7.246098 6.471581 8.144146 11.961382 41 42 43 44 45 41 H 0.000000 42 H 6.270408 0.000000 43 H 10.538095 7.690101 0.000000 44 H 5.901805 4.173888 9.359796 0.000000 45 H 11.716023 9.236503 2.258456 10.086093 0.000000 46 H 8.545636 8.016600 4.805354 7.441599 4.302783 47 H 13.268020 11.114368 4.709242 11.235094 2.453103 48 H 10.587957 10.143622 6.355128 8.950260 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478515 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690524 0.0620944 0.0589428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3619275406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3087 375. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000679 -0.000003202 -0.000002268 2 9 0.000000439 -0.000002775 -0.000000743 3 9 -0.000000072 0.000000777 -0.000000173 4 8 -0.000000260 0.000001495 0.000000636 5 7 -0.000000176 -0.000001248 0.000003114 6 7 0.000000206 -0.000000085 -0.000001441 7 7 -0.000000495 0.000000266 0.000003966 8 7 -0.000000439 -0.000001475 0.000005568 9 7 -0.000000398 0.000003368 -0.000000030 10 6 -0.000000021 -0.000000048 0.000000072 11 6 0.000000254 -0.000000508 -0.000001769 12 6 0.000000044 -0.000001538 0.000001393 13 6 -0.000000004 0.000000150 0.000000043 14 6 0.000000202 0.000001072 -0.000002996 15 6 0.000000312 -0.000001064 -0.000001760 16 6 0.000000193 -0.000001188 -0.000000409 17 6 -0.000000261 0.000001749 0.000000362 18 6 0.000000290 -0.000001006 -0.000001585 19 6 0.000000181 -0.000001029 -0.000000480 20 6 -0.000000287 0.000001979 0.000000305 21 6 -0.000000208 -0.000002195 0.000004092 22 6 0.000000576 -0.000002679 -0.000002051 23 6 -0.000000070 0.000000571 -0.000000091 24 6 0.000000148 -0.000000081 -0.000001254 25 6 -0.000000611 0.000000049 0.000005417 26 6 0.000000294 -0.000000878 -0.000001478 27 6 -0.000000104 0.000001645 -0.000000723 28 6 0.000000143 0.000000019 -0.000001224 29 6 -0.000000218 0.000002533 -0.000000381 30 6 -0.000000117 0.000001713 -0.000000618 31 6 -0.000000431 0.000002581 -0.000000223 32 1 0.000000450 -0.000001556 -0.000002205 33 1 0.000000040 -0.000001577 0.000001489 34 1 0.000000240 -0.000002767 0.000000976 35 1 0.000000023 0.000002150 -0.000002608 36 1 0.000000160 0.000001457 -0.000003069 37 1 0.000000402 0.000000694 -0.000004309 38 1 -0.000000417 0.000001560 0.000001863 39 1 -0.000000438 0.000002824 0.000000672 40 1 0.000000362 -0.000002115 -0.000000794 41 1 -0.000000471 0.000003215 0.000000577 42 1 0.000000027 -0.000003479 0.000003693 43 1 0.000000707 -0.000003657 -0.000002229 44 1 -0.000000858 0.000001024 0.000006416 45 1 0.000000498 -0.000002209 -0.000001875 46 1 -0.000000232 0.000002265 -0.000000572 47 1 0.000000216 -0.000000647 -0.000001314 48 1 -0.000000496 0.000003849 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006416 RMS 0.000001749 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 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 Trust test= 0.00D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00233 0.00282 0.00329 0.00530 Eigenvalues --- 0.00722 0.00965 0.01395 0.01420 0.01477 Eigenvalues --- 0.01745 0.01767 0.01903 0.02004 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02275 0.02404 Eigenvalues --- 0.02446 0.02626 0.02934 0.03761 0.04749 Eigenvalues --- 0.04804 0.04915 0.05402 0.05507 0.05619 Eigenvalues --- 0.05637 0.05840 0.05876 0.06526 0.07230 Eigenvalues --- 0.07931 0.08370 0.08396 0.09416 0.12626 Eigenvalues --- 0.14168 0.14881 0.15643 0.15987 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16022 Eigenvalues --- 0.16031 0.16063 0.16137 0.16479 0.17145 Eigenvalues --- 0.17946 0.18921 0.19493 0.20264 0.21993 Eigenvalues --- 0.22452 0.22758 0.23010 0.23966 0.24005 Eigenvalues --- 0.24317 0.24594 0.24879 0.24901 0.25004 Eigenvalues --- 0.25101 0.25532 0.25765 0.26205 0.26387 Eigenvalues --- 0.27449 0.28122 0.28797 0.29212 0.30567 Eigenvalues --- 0.31675 0.32093 0.33730 0.34347 0.34447 Eigenvalues --- 0.34543 0.34665 0.34711 0.34839 0.35123 Eigenvalues --- 0.35410 0.35436 0.35457 0.35536 0.35617 Eigenvalues --- 0.35669 0.35690 0.35815 0.35954 0.36134 Eigenvalues --- 0.36412 0.40827 0.41121 0.41668 0.41741 Eigenvalues --- 0.42056 0.42732 0.43940 0.44451 0.45336 Eigenvalues --- 0.45693 0.46207 0.46270 0.47023 0.47093 Eigenvalues --- 0.47296 0.48143 0.48944 0.49624 0.50853 Eigenvalues --- 0.51185 0.53162 0.53685 0.55011 0.59453 Eigenvalues --- 0.62483 0.63354 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.33912213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.48788671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 -0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 0.00000 0.00000 2.57312 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 0.00000 0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 0.00000 0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 0.00000 0.00000 2.61743 R12 2.50766 -0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90997 -0.00000 0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06477 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 -0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 0.00000 0.00000 2.62417 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 -0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 -0.00000 0.00000 -0.00000 -0.00000 2.04315 R43 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 -0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A3 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A4 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 -0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 0.00000 0.00000 0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 0.00000 0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 0.00000 0.00000 -0.00000 -0.00000 1.87057 A10 1.90410 0.00000 0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 0.00000 0.00000 1.93055 A12 1.91937 -0.00000 0.00000 0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 0.00000 0.00000 1.91023 A14 1.92818 0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 0.00000 0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 -0.00000 0.00000 -0.00000 -0.00000 1.97963 A17 1.85178 -0.00000 0.00000 -0.00000 -0.00000 1.85178 A18 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95459 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 0.00000 -0.00000 -0.00000 1.88922 A23 1.87314 -0.00000 0.00000 0.00000 0.00000 1.87314 A24 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A25 1.94223 -0.00000 0.00000 0.00000 0.00000 1.94223 A26 1.90648 0.00000 0.00000 0.00000 0.00000 1.90648 A27 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A28 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A29 2.02764 -0.00000 0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A31 1.93232 -0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 A33 1.89911 -0.00000 0.00000 -0.00000 -0.00000 1.89911 A34 1.89562 -0.00000 0.00000 -0.00000 -0.00000 1.89562 A35 1.88954 -0.00000 0.00000 -0.00000 -0.00000 1.88954 A36 1.97866 -0.00000 0.00000 -0.00000 -0.00000 1.97866 A37 2.10644 0.00000 0.00000 -0.00000 -0.00000 2.10644 A38 2.19746 -0.00000 0.00000 0.00000 0.00000 2.19746 A39 2.08124 0.00000 0.00000 -0.00000 -0.00000 2.08124 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0.00000 0.00000 0.00000 3.13949 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 0.00000 -0.00000 -0.00000 0.00070 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000528 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.447197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780895 2.572252 2 9 0 -3.577342 -1.136306 1.744327 3 9 0 -7.049902 -1.127333 -1.418461 4 8 0 -0.882372 0.272427 -1.281064 5 7 0 -2.120728 2.064542 0.710595 6 7 0 1.551160 -1.021294 0.240919 7 7 0 -1.798177 2.770314 -0.409702 8 7 0 -3.446327 3.818308 0.732314 9 7 0 8.666442 1.000817 -1.655634 10 6 0 -1.573274 -0.218148 -0.146838 11 6 0 -0.893376 -1.576325 0.259435 12 6 0 -1.441655 0.809752 1.013153 13 6 0 -3.058379 -0.467099 -0.481315 14 6 0 -0.817608 -2.547484 -0.933198 15 6 0 0.479497 -1.402476 0.870235 16 6 0 -3.987396 -0.909383 0.465887 17 6 0 -3.547797 -0.261031 -1.777301 18 6 0 2.665543 -0.992945 1.062994 19 6 0 -5.327070 -1.138796 0.185787 20 6 0 -4.884921 -0.477223 -2.110794 21 6 0 -3.103663 2.705981 1.371709 22 6 0 2.425693 -1.374088 2.362062 23 6 0 -5.752335 -0.912698 -1.117665 24 6 0 3.960458 -0.571714 0.497917 25 6 0 -2.624351 3.807032 -0.349916 26 6 0 5.140994 -0.581849 1.263867 27 6 0 4.030857 -0.145649 -0.840845 28 6 0 6.350705 -0.179027 0.716438 29 6 0 5.235868 0.259137 -1.399684 30 6 0 6.407340 0.245851 -0.623367 31 6 0 7.653057 0.662039 -1.192758 32 1 0 -1.533314 -2.017705 1.027830 33 1 0 -0.382982 1.023824 1.172556 34 1 0 -1.872132 0.422245 1.935414 35 1 0 -0.168153 -2.145861 -1.711984 36 1 0 -1.810496 -2.718520 -1.355988 37 1 0 -0.414820 -3.509261 -0.604665 38 1 0 -1.071421 1.229983 -1.348791 39 1 0 -2.850920 0.070923 -2.537042 40 1 0 -6.007318 -1.479810 0.956408 41 1 0 -5.251087 -0.314212 -3.117776 42 1 0 -3.525332 2.337367 2.295975 43 1 0 3.115132 -1.436368 3.190827 44 1 0 -2.626076 4.575632 -1.110321 45 1 0 5.121365 -0.910017 2.297200 46 1 0 3.125378 -0.135659 -1.435138 47 1 0 7.252934 -0.192441 1.317813 48 1 0 5.276275 0.586256 -2.432891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465976 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666206 4.289566 6.325870 0.000000 5 N 5.154866 3.665481 6.246415 2.951594 0.000000 6 N 2.575329 5.345558 8.760311 3.148369 4.819309 7 N 6.014015 4.802806 6.617390 2.799537 1.362798 8 N 7.242936 5.058609 6.486212 4.816723 2.198494 9 N 9.384428 12.885545 15.861549 9.583877 11.094755 10 C 3.911102 2.904446 5.695357 1.415796 2.499114 11 C 2.852477 3.098741 6.396853 2.406479 3.868572 12 C 3.742392 2.980422 6.412291 2.421765 1.458485 13 C 5.065376 2.381310 4.152879 2.433414 2.951109 14 C 3.921241 4.095937 6.410444 2.842025 5.066652 15 C 1.766577 4.158464 7.874368 3.047634 4.336688 16 C 5.269582 1.361634 3.602389 3.753623 3.519739 17 C 6.310067 3.628889 3.625463 2.763208 3.692484 18 C 2.552650 6.281591 10.028238 4.436607 5.690414 19 C 6.572979 2.343203 2.354122 4.888613 4.562612 20 C 7.452285 4.123846 2.364130 4.155818 4.696975 21 C 6.043945 3.889265 6.168641 4.230073 1.347099 22 C 1.723992 6.039418 10.204908 5.189092 5.934768 23 C 7.538367 3.601609 1.349157 5.014754 5.039352 24 C 3.998092 7.660988 11.189694 5.227844 6.631433 25 C 7.158378 5.452581 6.713810 4.049069 2.101093 26 C 4.723447 8.749151 12.494413 6.594498 7.748684 27 C 4.999808 8.096247 11.139146 4.950596 6.718178 28 C 6.101271 10.026916 13.602695 7.517395 8.763493 29 C 6.319729 9.460695 12.363770 6.119405 7.863350 30 C 6.794941 10.354237 13.550467 7.319370 8.821284 31 C 8.222379 11.746590 14.813162 8.544773 10.055677 32 H 2.777993 2.338436 6.099987 3.316538 4.136476 33 H 3.337709 3.898336 7.469181 2.614238 2.077562 34 H 3.493794 2.318045 6.360736 3.368649 2.063764 35 H 4.399556 4.958615 6.962903 2.558109 5.235355 36 H 4.789187 3.903473 5.476052 3.132538 5.219645 37 H 3.803785 4.598937 7.096489 3.870050 5.975559 38 H 5.273268 4.631019 6.426821 0.978386 2.457357 39 H 6.526795 4.507239 4.507603 2.343772 3.880057 40 H 6.967586 2.577517 2.617484 5.860178 5.265780 41 H 8.408587 5.207428 2.604721 4.775283 5.487627 42 H 5.952440 3.517587 6.182538 4.903511 2.135597 43 H 2.455795 6.853584 11.165525 6.236813 6.769206 44 H 8.090540 6.456016 7.224195 4.646206 3.142719 45 H 4.452414 8.719196 12.727650 7.088512 7.988318 46 H 4.933950 7.485769 10.223502 4.031418 6.080023 47 H 6.797643 10.879691 14.592201 8.552981 9.660654 48 H 7.142750 9.939965 12.485995 6.273287 8.172055 6 7 8 9 10 6 N 0.000000 7 N 5.100751 0.000000 8 N 6.974101 2.262496 0.000000 9 N 7.636301 10.686053 12.663322 0.000000 10 C 3.249228 3.008419 4.535880 10.421810 0.000000 11 C 2.506822 4.489953 5.986921 10.084606 1.572248 12 C 3.592494 2.448556 3.626153 10.456221 1.555469 13 C 4.698575 3.474778 4.470806 11.874562 1.542527 14 C 3.052682 5.432728 7.085718 10.151825 2.572003 15 C 1.299923 4.923232 6.533582 8.898421 2.578941 16 C 5.544252 4.370298 4.766004 12.971867 2.584806 17 C 5.536296 3.757732 4.790560 12.279849 2.561052 18 C 1.385085 6.021275 7.785400 6.883082 4.475665 19 C 6.879454 5.299890 5.329987 14.275404 3.879332 20 C 6.873842 4.792515 5.348308 13.639326 3.858919 21 C 6.069484 2.209492 1.327974 12.272236 3.632988 22 C 2.321318 6.534510 8.006102 7.792881 4.860300 23 C 7.429575 5.449877 5.578756 14.555139 4.346200 24 C 2.464324 6.719733 8.613228 5.408966 5.582375 25 C 6.410672 1.326997 1.359042 11.707337 4.165102 26 C 3.758516 7.886059 9.663643 4.843253 6.870499 27 C 2.843566 6.531950 8.607907 4.844266 5.647405 28 C 4.896036 8.739055 10.581151 3.518721 7.970960 29 C 4.231803 7.534180 9.622558 3.519153 6.939873 30 C 5.092655 8.587729 10.568589 2.595976 8.008282 31 C 6.490161 9.715134 11.698900 1.164463 9.327049 32 H 3.335572 5.006174 6.148658 10.970300 2.149383 33 H 2.965023 2.748917 4.169776 9.481100 2.167970 34 H 4.083386 3.319408 3.931766 11.148628 2.198907 35 H 2.834523 5.340571 7.231344 9.378423 2.853091 36 H 4.090406 5.569822 7.054578 11.121578 2.787504 37 H 3.281778 6.433098 8.041816 10.193854 3.518955 38 H 3.804386 1.944912 4.082964 9.745391 1.947724 39 H 5.318676 3.594517 5.008601 11.588409 2.725622 40 H 7.606099 6.135689 5.888883 15.109451 4.740220 41 H 7.619145 5.363819 5.929424 14.055774 4.728849 42 H 6.424533 3.239011 2.155101 12.885687 4.038381 43 H 3.364558 7.402742 8.758347 7.761772 5.882620 44 H 7.113419 2.106052 2.154450 11.857387 5.001701 45 H 4.121533 8.291696 9.910160 5.643028 7.160321 46 H 2.464078 5.808407 7.969881 5.660706 4.872766 47 H 5.861479 9.679094 11.441290 3.501894 8.946945 48 H 4.859008 7.675368 9.825908 3.502745 7.265633 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090834 0.000000 15 C 1.512640 2.933462 3.901049 2.499178 0.000000 16 C 3.171812 3.120213 1.398527 3.832541 4.512180 17 C 3.595030 3.656371 1.400562 3.659824 4.952922 18 C 3.694854 4.485675 5.951865 4.305080 2.232414 19 C 4.455838 4.424684 2.458284 4.855078 5.852710 20 C 4.770581 4.824048 2.447767 4.713359 6.206416 21 C 4.945772 2.546864 3.674803 6.175559 5.474479 22 C 3.934230 4.641669 6.243594 4.770178 2.452353 23 C 5.093750 5.107758 2.803729 5.201739 6.559524 24 C 4.962442 5.599709 7.087589 5.364855 3.598039 25 C 5.687540 3.498631 4.298121 6.632074 6.185597 26 C 6.197700 6.732806 8.383826 6.647988 4.749519 27 C 5.244571 5.856491 7.105622 5.411557 4.137580 28 C 7.391752 7.860444 9.489386 7.727586 5.999297 29 C 6.609783 7.121396 8.376477 6.688744 5.525989 30 C 7.576287 8.037593 9.493594 7.752328 6.331442 31 C 8.953248 9.359575 10.794256 9.062039 7.744554 32 H 1.093054 2.828981 2.647210 2.153725 2.110628 33 H 2.802689 1.091799 3.480789 4.168614 2.592721 34 H 2.785884 1.089053 2.835259 4.261484 3.161387 35 H 2.176422 4.217088 3.561769 1.090688 2.764042 36 H 2.180668 4.265863 2.718669 1.092627 3.454288 37 H 2.170697 4.724997 4.032167 1.093246 2.722806 38 H 3.239360 2.427436 2.753290 3.808726 3.776143 39 H 3.790209 3.890474 2.135070 3.682761 4.987195 40 H 5.162120 5.107895 3.433492 5.625267 6.487848 41 H 5.655805 5.730589 3.432531 5.423617 7.065985 42 H 5.137282 2.884605 3.974470 6.451441 5.661961 43 H 4.967977 5.527353 7.248197 5.805912 3.511819 44 H 6.536440 4.482616 5.100164 7.351239 7.021749 45 H 6.385418 6.905042 8.650117 6.956160 4.881156 46 H 4.593199 5.267420 6.265659 4.649298 3.730986 47 H 8.330527 8.757459 10.470697 8.703271 6.895214 48 H 7.070358 7.553526 8.624654 7.014613 6.154248 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680204 6.870849 0.000000 19 C 1.387736 2.791057 8.041930 0.000000 20 C 2.762535 1.394940 8.206608 2.430527 0.000000 21 C 3.830450 4.349330 6.860110 4.596983 5.043163 22 C 6.703667 7.352265 1.374909 8.055860 8.617186 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955089 7.851563 1.474298 9.310059 9.222529 25 C 4.976746 4.409004 7.281420 5.661527 5.154194 26 C 9.169054 9.211227 2.517381 10.538160 10.579143 27 C 8.159854 7.637163 2.491304 9.466315 9.011871 28 C 10.366896 10.208124 3.789852 11.729159 11.589713 29 C 9.482320 8.807153 3.773468 10.772354 10.172428 30 C 10.515302 10.034602 4.287129 11.843495 11.412732 31 C 11.862572 11.254015 5.718626 13.176763 12.623058 32 H 2.750759 3.874636 4.322242 3.984231 4.843275 33 H 4.150720 4.513155 3.656893 5.485859 5.770701 34 H 2.899497 4.130250 4.832637 4.175481 5.124231 35 H 4.567124 3.870251 4.130322 5.588393 5.019094 36 H 3.366170 3.038910 5.372524 4.151974 3.878819 37 H 4.546289 4.662791 4.312954 5.511272 5.607449 38 H 4.046338 2.922188 4.972225 5.106524 4.247115 39 H 3.357106 1.083068 6.672589 3.874085 2.149258 40 H 2.155477 3.873994 8.687170 1.082998 3.416531 41 H 3.846269 2.168156 8.978450 3.405766 1.083819 42 H 3.755544 4.831537 7.137097 4.447793 5.402779 43 H 7.625544 8.393947 2.219556 8.966025 9.645103 44 H 5.867113 4.968676 7.983332 6.452128 5.624471 45 H 9.291030 9.600891 2.749764 10.662091 10.942737 46 H 7.402979 6.683117 2.680868 8.664730 8.045997 47 H 11.295345 11.235668 4.663678 12.666238 12.616021 48 H 9.821173 8.888866 4.640152 11.057314 10.221773 21 22 23 24 25 21 C 0.000000 22 C 6.942733 0.000000 23 C 5.129062 8.899524 0.000000 24 C 7.836365 2.544474 9.852144 0.000000 25 C 2.099059 7.726693 5.713981 7.953110 0.000000 26 C 8.876701 3.034227 11.155526 1.407283 9.064610 27 C 7.995534 3.787377 9.817120 1.406687 7.756062 28 C 9.906448 4.420629 12.263188 2.432125 9.878127 29 C 9.122250 4.971442 11.054110 2.432667 8.687498 30 C 10.024558 5.233593 12.224740 2.812991 9.712272 31 C 11.245498 6.641377 13.497776 4.244503 10.780838 32 H 4.989735 4.227074 4.860486 5.705544 6.084087 33 H 3.204906 3.879892 6.150219 4.676147 3.884315 34 H 2.655162 4.677622 5.114620 6.088798 4.152753 35 H 6.454979 4.890964 5.749521 4.940348 6.582179 36 H 6.207884 5.794540 4.342336 6.430370 6.652622 37 H 7.054442 4.629141 5.957715 5.384044 7.646899 38 H 3.702660 5.725506 5.153199 5.654755 3.170256 39 H 4.720777 7.343836 3.376440 7.484573 4.335131 40 H 5.111216 8.550013 2.165274 10.019552 6.411057 41 H 5.821380 9.491308 2.147063 9.899097 5.616533 42 H 1.080717 7.013841 5.213004 8.229995 3.157915 43 H 7.690362 1.079841 9.872655 2.951943 8.542352 44 H 3.143907 8.542657 6.316274 8.512581 1.081186 45 H 9.032334 2.736094 11.397309 2.167850 9.447428 46 H 7.399612 4.054872 8.917307 2.150396 7.055629 47 H 10.754668 5.078287 13.250938 3.414158 10.786004 48 H 9.444129 5.912727 11.207449 3.414952 8.782487 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794268 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406700 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831089 6.160888 8.101571 7.543120 8.420459 33 H 5.753332 4.990333 6.855467 6.226768 7.066757 34 H 7.116398 6.547931 8.334415 7.853226 8.667649 35 H 6.284017 4.731958 7.229189 5.923259 7.081136 36 H 7.729956 6.403628 8.794838 7.649811 8.766816 37 H 6.551963 5.579759 7.655592 6.838359 7.787367 38 H 6.978740 5.308824 7.831885 6.381774 7.578036 39 H 8.873765 7.091040 9.763069 8.168547 9.455588 40 H 11.188642 10.284700 12.428610 11.618276 12.633184 41 H 11.281213 9.558626 12.219699 10.642218 11.935438 42 H 9.202840 8.549912 10.313257 9.733219 10.561959 43 H 2.923610 4.331153 4.262914 5.333390 5.311927 44 H 9.621006 8.165652 10.321164 8.973630 10.029294 45 H 1.084370 3.408928 2.131768 3.879044 3.394036 46 H 3.398002 1.083133 3.877356 2.147392 3.402323 47 H 2.148218 3.878630 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823515 0.000000 33 H 8.384719 3.255013 0.000000 34 H 10.028568 2.625235 1.778038 0.000000 35 H 8.326177 3.063767 4.291111 4.775168 0.000000 36 H 10.050555 2.500112 4.736716 4.549894 1.775377 37 H 9.101441 2.478065 4.869126 4.902295 1.773657 38 H 8.744336 4.050820 2.621763 3.475569 3.513421 39 H 10.606132 4.336677 4.556299 4.591766 3.576604 40 H 13.993293 4.506788 6.160200 4.655752 6.454439 41 H 13.083413 5.823210 6.625386 6.123270 5.582778 42 H 11.829385 4.954087 3.586339 2.555536 6.887214 43 H 6.649202 5.159900 4.728929 5.468392 5.943140 44 H 10.999254 7.016973 4.781039 5.205339 7.182051 45 H 4.589187 6.864621 5.941582 7.128451 6.751286 46 H 4.603797 5.595687 4.522505 6.053675 3.868449 47 H 2.682014 8.978521 7.733539 9.166576 8.250337 48 H 2.681933 8.070173 6.724426 8.379064 6.134000 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017084 4.842033 0.000000 39 H 3.202868 4.741981 2.433512 0.000000 40 H 4.949231 6.150744 6.084406 4.956996 0.000000 41 H 4.552171 6.317717 4.794107 2.499276 4.304588 42 H 6.468345 7.229941 4.531257 5.380488 4.746107 43 H 6.824900 5.582402 6.726424 8.406795 9.392210 44 H 7.343717 8.397073 3.696916 4.730591 7.236887 45 H 8.041590 6.769507 7.498229 9.374938 11.223634 46 H 5.571381 4.960229 4.414244 6.080543 9.535846 47 H 9.781414 8.572728 8.856013 10.817447 13.327499 48 H 7.893262 7.245980 6.471700 8.144183 11.961414 41 42 43 44 45 41 H 0.000000 42 H 6.270391 0.000000 43 H 10.538090 7.690097 0.000000 44 H 5.901791 4.173888 9.359780 0.000000 45 H 11.716002 9.236388 2.258447 10.085950 0.000000 46 H 8.545661 8.016794 4.805362 7.441840 4.302783 47 H 13.268001 11.114304 4.709240 11.234999 2.453101 48 H 10.587977 10.143808 6.355136 8.950501 4.963527 46 47 48 46 H 0.000000 47 H 4.961722 0.000000 48 H 2.478514 4.310607 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690530 0.0620941 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3615719314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.chk" B after Tr= 0.000000 -0.000003 -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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1635 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3517 3281. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 5 cycles NFock= 5 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 0.000000634 -0.000003294 -0.000002482 2 9 0.000000349 -0.000002735 -0.000000832 3 9 -0.000000110 0.000000779 -0.000000147 4 8 -0.000000154 0.000001269 0.000000399 5 7 -0.000000612 -0.000001197 0.000003151 6 7 0.000000249 -0.000000271 -0.000001413 7 7 -0.000000033 0.000000394 0.000003617 8 7 -0.000000315 -0.000001592 0.000005642 9 7 -0.000000437 0.000003341 0.000000018 10 6 0.000000168 -0.000000056 0.000000320 11 6 0.000000070 -0.000000348 -0.000001781 12 6 0.000000139 -0.000001439 0.000001390 13 6 -0.000000215 0.000000161 -0.000000355 14 6 0.000000273 0.000000836 -0.000003235 15 6 0.000000376 -0.000000883 -0.000001536 16 6 0.000000041 -0.000001333 -0.000000188 17 6 -0.000000239 0.000001743 0.000000438 18 6 0.000000037 -0.000000967 -0.000001612 19 6 0.000000436 -0.000000999 -0.000000228 20 6 -0.000000372 0.000001923 0.000000371 21 6 -0.000000141 -0.000002108 0.000004216 22 6 0.000000682 -0.000002658 -0.000001847 23 6 -0.000000025 0.000000640 -0.000000387 24 6 0.000000332 -0.000000106 -0.000001201 25 6 -0.000000905 -0.000000068 0.000005716 26 6 0.000000373 -0.000000892 -0.000001415 27 6 -0.000000207 0.000001718 -0.000001027 28 6 0.000000027 -0.000000151 -0.000000878 29 6 -0.000000303 0.000002528 -0.000000332 30 6 -0.000000129 0.000001751 -0.000000763 31 6 -0.000000293 0.000002669 -0.000000351 32 1 0.000000502 -0.000001543 -0.000002254 33 1 0.000000011 -0.000001544 0.000001572 34 1 0.000000232 -0.000002762 0.000000875 35 1 0.000000008 0.000002201 -0.000002542 36 1 0.000000205 0.000001472 -0.000003014 37 1 0.000000354 0.000000742 -0.000004282 38 1 -0.000000469 0.000001623 0.000001907 39 1 -0.000000364 0.000002812 0.000000772 40 1 0.000000316 -0.000002125 -0.000000809 41 1 -0.000000537 0.000003211 0.000000553 42 1 0.000000003 -0.000003408 0.000003631 43 1 0.000000818 -0.000003615 -0.000002285 44 1 -0.000000809 0.000000976 0.000006364 45 1 0.000000454 -0.000002223 -0.000001900 46 1 -0.000000179 0.000002284 -0.000000508 47 1 0.000000272 -0.000000645 -0.000001306 48 1 -0.000000513 0.000003890 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000075 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= -5.59D-11 DEPred=-1.45D-11 R= 3.86D+00 Trust test= 3.86D+00 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00235 0.00281 0.00327 0.00531 Eigenvalues --- 0.00722 0.00965 0.01397 0.01424 0.01479 Eigenvalues --- 0.01744 0.01762 0.01902 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02134 0.02147 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02404 Eigenvalues --- 0.02446 0.02621 0.02937 0.03763 0.04731 Eigenvalues --- 0.04796 0.04904 0.05396 0.05507 0.05617 Eigenvalues --- 0.05630 0.05841 0.05883 0.06524 0.07240 Eigenvalues --- 0.07963 0.08365 0.08381 0.09414 0.12618 Eigenvalues --- 0.14153 0.14878 0.15681 0.15988 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16022 Eigenvalues --- 0.16034 0.16059 0.16140 0.16478 0.17154 Eigenvalues --- 0.17943 0.18882 0.19506 0.20248 0.21995 Eigenvalues --- 0.22452 0.22747 0.23004 0.23962 0.24002 Eigenvalues --- 0.24316 0.24598 0.24872 0.24890 0.25004 Eigenvalues --- 0.25102 0.25531 0.25761 0.26192 0.26401 Eigenvalues --- 0.27444 0.28132 0.28817 0.29168 0.30561 Eigenvalues --- 0.31659 0.32082 0.33975 0.34352 0.34455 Eigenvalues --- 0.34543 0.34692 0.34713 0.34854 0.35118 Eigenvalues --- 0.35398 0.35435 0.35458 0.35537 0.35620 Eigenvalues --- 0.35667 0.35697 0.35819 0.35935 0.36132 Eigenvalues --- 0.36622 0.40843 0.41195 0.41627 0.41683 Eigenvalues --- 0.42057 0.42719 0.43959 0.44413 0.45353 Eigenvalues --- 0.45709 0.46213 0.46290 0.46999 0.47095 Eigenvalues --- 0.47278 0.48126 0.48959 0.49605 0.50950 Eigenvalues --- 0.51200 0.53144 0.53692 0.55009 0.59632 Eigenvalues --- 0.62561 0.63473 1.25645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.12392967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43603 0.56397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57312 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 -0.00000 0.00000 0.00000 2.75614 R9 2.54565 0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 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0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D82 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D84 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D86 -3.13986 -0.00000 0.00001 -0.00000 0.00001 -3.13985 D87 3.13975 0.00000 -0.00000 0.00000 -0.00000 3.13975 D88 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D89 -3.08848 0.00000 0.00006 -0.00000 0.00006 -3.08842 D90 0.05367 0.00000 0.00006 -0.00000 0.00006 0.05373 D91 0.05477 0.00000 0.00007 -0.00000 0.00007 0.05483 D92 -3.08627 0.00000 0.00007 -0.00000 0.00007 -3.08620 D93 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D94 0.00172 -0.00000 -0.00000 -0.00000 -0.00000 0.00172 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D97 3.14100 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D119 3.13949 0.00000 -0.00000 0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D121 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00071 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.015881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780906 2.572256 2 9 0 -3.577341 -1.136285 1.744337 3 9 0 -7.049908 -1.127336 -1.418441 4 8 0 -0.882374 0.272406 -1.281077 5 7 0 -2.120718 2.064546 0.710570 6 7 0 1.551156 -1.021296 0.240925 7 7 0 -1.798169 2.770306 -0.409736 8 7 0 -3.446303 3.818321 0.732283 9 7 0 8.666430 1.000857 -1.655618 10 6 0 -1.573273 -0.218155 -0.146843 11 6 0 -0.893379 -1.576330 0.259441 12 6 0 -1.441648 0.809756 1.013137 13 6 0 -3.058381 -0.467106 -0.481314 14 6 0 -0.817610 -2.547499 -0.933184 15 6 0 0.479494 -1.402480 0.870241 16 6 0 -3.987397 -0.909376 0.465896 17 6 0 -3.547801 -0.261051 -1.777301 18 6 0 2.665541 -0.992950 1.062999 19 6 0 -5.327072 -1.138787 0.185802 20 6 0 -4.884927 -0.477242 -2.110788 21 6 0 -3.103643 2.705998 1.371685 22 6 0 2.425694 -1.374098 2.362065 23 6 0 -5.752340 -0.912703 -1.117652 24 6 0 3.960455 -0.571714 0.497921 25 6 0 -2.624335 3.807030 -0.349953 26 6 0 5.141005 -0.581924 1.263848 27 6 0 4.030837 -0.145566 -0.840815 28 6 0 6.350713 -0.179092 0.716422 29 6 0 5.235846 0.259230 -1.399650 30 6 0 6.407332 0.245871 -0.623357 31 6 0 7.653046 0.662070 -1.192745 32 1 0 -1.533318 -2.017703 1.027839 33 1 0 -0.382974 1.023826 1.172537 34 1 0 -1.872125 0.422258 1.935402 35 1 0 -0.168152 -2.145884 -1.711971 36 1 0 -1.810498 -2.718535 -1.355975 37 1 0 -0.414827 -3.509275 -0.604641 38 1 0 -1.071421 1.229961 -1.348813 39 1 0 -2.850924 0.070892 -2.537047 40 1 0 -6.007320 -1.479789 0.956428 41 1 0 -5.251095 -0.314242 -3.117771 42 1 0 -3.525307 2.337395 2.295958 43 1 0 3.115134 -1.436375 3.190830 44 1 0 -2.626060 4.575622 -1.110365 45 1 0 5.121388 -0.910164 2.297159 46 1 0 3.125346 -0.135519 -1.435089 47 1 0 7.252955 -0.192565 1.317779 48 1 0 5.276239 0.586415 -2.432838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465979 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666217 4.289567 6.325869 0.000000 5 N 5.154882 3.665480 6.246416 2.951596 0.000000 6 N 2.575329 5.345554 8.760311 3.148368 4.819299 7 N 6.014033 4.802805 6.617391 2.799539 1.362798 8 N 7.242951 5.058611 6.486225 4.816728 2.198494 9 N 9.384427 12.885534 15.861549 9.583870 11.094721 10 C 3.911110 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396854 2.406479 3.868572 12 C 3.742407 2.980422 6.412291 2.421766 1.458485 13 C 5.065381 2.381311 4.152879 2.433415 2.951111 14 C 3.921234 4.095944 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047638 4.336688 16 C 5.269585 1.361634 3.602389 3.753624 3.519739 17 C 6.310071 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281587 10.028238 4.436611 5.690410 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452287 4.123847 2.364130 4.155818 4.696978 21 C 6.043958 3.889266 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189101 5.934776 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660983 11.189694 5.227845 6.631421 25 C 7.158394 5.452580 6.713816 4.049072 2.101093 26 C 4.723447 8.749156 12.494419 6.594514 7.748712 27 C 4.999807 8.096228 11.139140 4.950573 6.718110 28 C 6.101270 10.026918 13.602700 7.517406 8.763509 29 C 6.319728 9.460675 12.363764 6.119383 7.863283 30 C 6.794940 10.354227 13.550467 7.319365 8.821257 31 C 8.222378 11.746579 14.813162 8.544766 10.055645 32 H 2.777992 2.338439 6.099984 3.316537 4.136478 33 H 3.337728 3.898335 7.469182 2.614240 2.077562 34 H 3.493807 2.318043 6.360735 3.368650 2.063764 35 H 4.399548 4.958621 6.962913 2.558107 5.235354 36 H 4.789181 3.903484 5.476060 3.132532 5.219646 37 H 3.803772 4.598943 7.096492 3.870048 5.975560 38 H 5.273282 4.631019 6.426819 0.978386 2.457359 39 H 6.526798 4.507239 4.507604 2.343770 3.880060 40 H 6.967586 2.577517 2.617483 5.860178 5.265779 41 H 8.408589 5.207428 2.604721 4.775283 5.487630 42 H 5.952452 3.517591 6.182551 4.903515 2.135597 43 H 2.455796 6.853584 11.165526 6.236822 6.769215 44 H 8.090557 6.456016 7.224200 4.646209 3.142719 45 H 4.452412 8.719210 12.727659 7.088540 7.988383 46 H 4.933948 7.485739 10.223491 4.031369 6.079911 47 H 6.797643 10.879700 14.592210 8.553001 9.660693 48 H 7.142749 9.939938 12.485986 6.273250 8.171955 6 7 8 9 10 6 N 0.000000 7 N 5.100743 0.000000 8 N 6.974089 2.262496 0.000000 9 N 7.636301 10.686018 12.663272 0.000000 10 C 3.249224 3.008420 4.535884 10.421800 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592484 2.448557 3.626153 10.456194 1.555469 13 C 4.698573 3.474779 4.470815 11.874556 1.542528 14 C 3.052685 5.432728 7.085723 10.151835 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544250 4.370298 4.766011 12.971859 2.584807 17 C 5.536296 3.757734 4.790573 12.279847 2.561053 18 C 1.385085 6.021275 7.785393 6.883081 4.475664 19 C 6.879453 5.299889 5.329996 14.275398 3.879333 20 C 6.873843 4.792517 5.348323 13.639326 3.858919 21 C 6.069472 2.209493 1.327974 12.272191 3.632992 22 C 2.321319 6.534522 8.006107 7.792880 4.860305 23 C 7.429574 5.449877 5.578768 14.555138 4.346201 24 C 2.464324 6.719723 8.613210 5.408966 5.582371 25 C 6.410663 1.326997 1.359042 11.707294 4.165105 26 C 3.758514 7.886093 9.663673 4.843253 6.870510 27 C 2.843568 6.531879 8.607825 4.844266 5.647381 28 C 4.896034 8.739076 10.581166 3.518721 7.970967 29 C 4.231805 7.534108 9.622472 3.519153 6.939850 30 C 5.092655 8.587703 10.568551 2.595976 8.008273 31 C 6.490161 9.715103 11.698854 1.164463 9.327040 32 H 3.335572 5.006175 6.148661 10.970301 2.149383 33 H 2.965010 2.748919 4.169773 9.481070 2.167970 34 H 4.083375 3.319408 3.931765 11.148602 2.198906 35 H 2.834524 5.340571 7.231348 9.378432 2.853091 36 H 4.090408 5.569820 7.054585 11.121587 2.787504 37 H 3.281785 6.433098 8.041820 10.193874 3.518955 38 H 3.804384 1.944914 4.082968 9.745376 1.947724 39 H 5.318676 3.594520 5.008614 11.588408 2.725621 40 H 7.606097 6.135688 5.888890 15.109444 4.740221 41 H 7.619147 5.363822 5.929441 14.055777 4.728850 42 H 6.424519 3.239012 2.155101 12.885641 4.038385 43 H 3.364558 7.402755 8.758352 7.761767 5.882626 44 H 7.113411 2.106052 2.154450 11.857343 5.001703 45 H 4.121529 8.291768 9.910234 5.643028 7.160343 46 H 2.464082 5.808284 7.969750 5.660706 4.872723 47 H 5.861477 9.679140 11.441334 3.501893 8.946959 48 H 4.859011 7.675257 9.825780 3.502745 7.265599 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485670 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770580 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641676 6.243598 4.770174 2.452354 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599698 7.087588 5.364858 3.598039 25 C 5.687542 3.498631 4.298126 6.632077 6.185598 26 C 6.197698 6.732826 8.383835 6.647972 4.749518 27 C 5.244573 5.856438 7.105606 5.411585 4.137581 28 C 7.391751 7.860455 9.489393 7.727575 5.999296 29 C 6.609785 7.121344 8.376461 6.688770 5.525990 30 C 7.576287 8.037572 9.493589 7.752335 6.331442 31 C 8.953248 9.359550 10.794250 9.062048 7.744554 32 H 1.093054 2.828983 2.647208 2.153725 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835258 4.261484 3.161384 35 H 2.176422 4.217086 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808723 3.776147 39 H 3.790207 3.890474 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625275 6.487847 41 H 5.655804 5.730590 3.432532 5.423620 7.065986 42 H 5.137284 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527360 7.248200 5.805908 3.511820 44 H 6.536442 4.482616 5.100168 7.351241 7.021750 45 H 6.385413 6.905091 8.650135 6.956126 4.881153 46 H 4.593203 5.267332 6.265629 4.649350 3.730988 47 H 8.330524 8.757486 10.470709 8.703250 6.895212 48 H 7.070362 7.553451 8.624630 7.014655 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349341 6.860101 4.596991 5.043175 22 C 6.703667 7.352269 1.374909 8.055859 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955086 7.851564 1.474298 9.310056 9.222531 25 C 4.976749 4.409012 7.281417 5.661530 5.154203 26 C 9.169060 9.211237 2.517380 10.538164 10.579151 27 C 8.159839 7.637152 2.491304 9.466303 9.011864 28 C 10.366899 10.208132 3.789852 11.729162 11.589721 29 C 9.482305 8.807143 3.773468 10.772342 10.172421 30 C 10.515296 10.034601 4.287129 11.843490 11.412732 31 C 11.862564 11.254014 5.718625 13.176758 12.623058 32 H 2.750758 3.874632 4.322242 3.984230 4.843272 33 H 4.150720 4.513156 3.656888 5.485859 5.770703 34 H 2.899495 4.130250 4.832630 4.175479 5.124230 35 H 4.567131 3.870257 4.130318 5.588403 5.019102 36 H 3.366179 3.038909 5.372523 4.151984 3.878820 37 H 4.546293 4.662790 4.312955 5.511276 5.607450 38 H 4.046337 2.922187 4.972228 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831549 7.137086 4.447804 5.402792 43 H 7.625545 8.393951 2.219555 8.966025 9.645106 44 H 5.867115 4.968684 7.983330 6.452130 5.624479 45 H 9.291044 9.600907 2.749762 10.662102 10.942750 46 H 7.402952 6.683094 2.680868 8.664710 8.045981 47 H 11.295354 11.235681 4.663678 12.666246 12.616033 48 H 9.821151 8.888848 4.640152 11.057297 10.221760 21 22 23 24 25 21 C 0.000000 22 C 6.942737 0.000000 23 C 5.129073 8.899525 0.000000 24 C 7.836346 2.544473 9.852143 0.000000 25 C 2.099059 7.726702 5.713987 7.953096 0.000000 26 C 8.876726 3.034227 11.155533 1.407283 9.064644 27 C 7.995459 3.787376 9.817112 1.406687 7.755983 28 C 9.906460 4.420629 12.263193 2.432125 9.878148 29 C 9.122173 4.971441 11.054102 2.432667 8.687416 30 C 10.024523 5.233592 12.224739 2.812991 9.712240 31 C 11.245456 6.641375 13.497774 4.244503 10.780799 32 H 4.989739 4.227075 4.860483 5.705545 6.084089 33 H 3.204903 3.879901 6.150219 4.676133 3.884315 34 H 2.655161 4.677626 5.114619 6.088786 4.152752 35 H 6.454982 4.890957 5.749531 4.940348 6.582182 36 H 6.207891 5.794537 4.342343 6.430372 6.652624 37 H 7.054446 4.629135 5.957718 5.384051 7.646902 38 H 3.702664 5.725518 5.153197 5.654753 3.170260 39 H 4.720787 7.343840 3.376441 7.484575 4.335141 40 H 5.111222 8.550012 2.165273 10.019549 6.411059 41 H 5.821393 9.491311 2.147063 9.899100 5.616544 42 H 1.080717 7.013841 5.213017 8.229975 3.157914 43 H 7.690365 1.079841 9.872656 2.951942 8.542362 44 H 3.143907 8.542667 6.316280 8.512569 1.081186 45 H 9.032401 2.736095 11.397320 2.167850 9.447505 46 H 7.399493 4.054871 8.917291 2.150396 7.055497 47 H 10.754705 5.078288 13.250947 3.414158 10.786053 48 H 9.444016 5.912725 11.207436 3.414952 8.782360 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831087 6.160892 8.101569 7.543124 8.420460 33 H 5.753356 4.990269 6.855479 6.226707 7.066732 34 H 7.116414 6.547882 8.334422 7.853178 8.667627 35 H 6.283997 4.731987 7.229175 5.923286 7.081142 36 H 7.729940 6.403652 8.794827 7.649834 8.766822 37 H 6.551939 5.579807 7.655577 6.838404 7.787382 38 H 6.978765 5.308782 7.831903 6.381733 7.578025 39 H 8.873776 7.091029 9.763078 8.168537 9.455587 40 H 11.188646 10.284689 12.428612 11.618264 12.633178 41 H 11.281223 9.558622 12.219708 10.642215 11.935441 42 H 9.202860 8.549839 10.313264 9.733144 10.561922 43 H 2.923610 4.331149 4.262913 5.333386 5.311924 44 H 9.621043 8.165571 10.321188 8.973544 10.029262 45 H 1.084370 3.408928 2.131768 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384690 3.255016 0.000000 34 H 10.028544 2.625237 1.778038 0.000000 35 H 8.326184 3.063767 4.291107 4.775166 0.000000 36 H 10.050563 2.500113 4.736715 4.549895 1.775377 37 H 9.101459 2.478064 4.869125 4.902294 1.773658 38 H 8.744323 4.050820 2.621766 3.475569 3.513419 39 H 10.606132 4.336672 4.556300 4.591765 3.576606 40 H 13.993287 4.506788 6.160200 4.655750 6.454449 41 H 13.083416 5.823206 6.625389 6.123270 5.582786 42 H 11.829342 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728938 5.468397 5.943133 44 H 10.999214 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864615 5.941641 7.128495 6.751249 46 H 4.603797 5.595693 4.522400 6.053597 3.868509 47 H 2.682014 8.978518 7.733570 9.166599 8.250313 48 H 2.681933 8.070179 6.724340 8.378996 6.134045 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202861 4.741978 2.433510 0.000000 40 H 4.949243 6.150750 6.084405 4.956996 0.000000 41 H 4.552171 6.317717 4.794106 2.499278 4.304588 42 H 6.468355 7.229945 4.531261 5.380498 4.746117 43 H 6.824898 5.582396 6.726436 8.406799 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236889 45 H 8.041558 6.769454 7.498276 9.374955 11.223643 46 H 5.571426 4.960312 4.414163 6.080520 9.535827 47 H 9.781394 8.572697 8.856045 10.817461 13.327505 48 H 7.893300 7.246048 6.471634 8.144164 11.961397 41 42 43 44 45 41 H 0.000000 42 H 6.270406 0.000000 43 H 10.538094 7.690097 0.000000 44 H 5.901801 4.173888 9.359791 0.000000 45 H 11.716015 9.236449 2.258451 10.086032 0.000000 46 H 8.545649 8.016683 4.805357 7.441705 4.302783 47 H 13.268013 11.114336 4.709240 11.235054 2.453102 48 H 10.587969 10.143700 6.355131 8.950366 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690526 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3615996161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1648 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2831 2492. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003196 -0.000002251 2 9 0.000000435 -0.000002770 -0.000000749 3 9 -0.000000085 0.000000775 -0.000000172 4 8 -0.000000268 0.000001500 0.000000590 5 7 -0.000000165 -0.000001186 0.000003000 6 7 0.000000251 -0.000000084 -0.000001510 7 7 -0.000000559 0.000000250 0.000004087 8 7 -0.000000566 -0.000001307 0.000005584 9 7 -0.000000326 0.000003389 -0.000000062 10 6 -0.000000010 -0.000000040 0.000000149 11 6 0.000000187 -0.000000461 -0.000001810 12 6 -0.000000003 -0.000001460 0.000001397 13 6 -0.000000037 0.000000141 0.000000002 14 6 0.000000213 0.000001040 -0.000003036 15 6 0.000000328 -0.000001070 -0.000001720 16 6 0.000000203 -0.000001192 -0.000000406 17 6 -0.000000253 0.000001747 0.000000385 18 6 0.000000241 -0.000001019 -0.000001506 19 6 0.000000191 -0.000001031 -0.000000459 20 6 -0.000000288 0.000001977 0.000000303 21 6 -0.000000077 -0.000002402 0.000004132 22 6 0.000000551 -0.000002702 -0.000002023 23 6 -0.000000059 0.000000578 -0.000000109 24 6 0.000000144 -0.000000079 -0.000001262 25 6 -0.000000475 -0.000000057 0.000005327 26 6 0.000000383 -0.000000864 -0.000001445 27 6 -0.000000110 0.000001659 -0.000000801 28 6 0.000000155 0.000000058 -0.000001314 29 6 -0.000000095 0.000002528 -0.000000321 30 6 -0.000000035 0.000001747 -0.000000650 31 6 -0.000000687 0.000002495 -0.000000112 32 1 0.000000454 -0.000001565 -0.000002203 33 1 0.000000024 -0.000001583 0.000001499 34 1 0.000000256 -0.000002776 0.000000959 35 1 0.000000020 0.000002155 -0.000002595 36 1 0.000000167 0.000001460 -0.000003058 37 1 0.000000400 0.000000695 -0.000004300 38 1 -0.000000395 0.000001552 0.000001871 39 1 -0.000000436 0.000002818 0.000000682 40 1 0.000000359 -0.000002117 -0.000000796 41 1 -0.000000481 0.000003215 0.000000572 42 1 -0.000000005 -0.000003462 0.000003715 43 1 0.000000704 -0.000003642 -0.000002265 44 1 -0.000000874 0.000001047 0.000006407 45 1 0.000000477 -0.000002209 -0.000001872 46 1 -0.000000241 0.000002258 -0.000000569 47 1 0.000000185 -0.000000647 -0.000001311 48 1 -0.000000519 0.000003839 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000037 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= 8.64D-12 DEPred=-2.02D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00025 0.00232 0.00273 0.00329 0.00534 Eigenvalues --- 0.00721 0.00965 0.01403 0.01424 0.01478 Eigenvalues --- 0.01746 0.01767 0.01903 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02132 0.02149 0.02162 0.02168 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02277 0.02405 Eigenvalues --- 0.02446 0.02641 0.02939 0.03758 0.04769 Eigenvalues --- 0.04829 0.04958 0.05403 0.05508 0.05621 Eigenvalues --- 0.05665 0.05846 0.05895 0.06550 0.07246 Eigenvalues --- 0.07936 0.08379 0.08437 0.09416 0.12643 Eigenvalues --- 0.14370 0.14923 0.15734 0.15986 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16023 Eigenvalues --- 0.16032 0.16062 0.16145 0.16530 0.17166 Eigenvalues --- 0.17940 0.18916 0.19571 0.20342 0.22004 Eigenvalues --- 0.22455 0.22772 0.23032 0.23978 0.24015 Eigenvalues --- 0.24324 0.24660 0.24882 0.24916 0.25005 Eigenvalues --- 0.25105 0.25532 0.25768 0.26207 0.26420 Eigenvalues --- 0.27478 0.28139 0.28833 0.29292 0.30621 Eigenvalues --- 0.31749 0.32382 0.33886 0.34402 0.34508 Eigenvalues --- 0.34553 0.34669 0.34728 0.34839 0.35131 Eigenvalues --- 0.35432 0.35452 0.35485 0.35536 0.35617 Eigenvalues --- 0.35670 0.35697 0.35882 0.36007 0.36143 Eigenvalues --- 0.36708 0.40822 0.41098 0.41632 0.41907 Eigenvalues --- 0.42107 0.42799 0.44028 0.44688 0.45451 Eigenvalues --- 0.45723 0.46222 0.46325 0.47044 0.47090 Eigenvalues --- 0.47426 0.48127 0.48970 0.49925 0.50873 Eigenvalues --- 0.51211 0.53386 0.53693 0.55052 0.59452 Eigenvalues --- 0.62383 0.63469 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.66541853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51485 0.48515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 -0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 0.00000 -0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 -0.00000 0.00000 0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 -0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 0.00000 2.50951 R14 2.56822 0.00000 0.00000 -0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 0.00000 0.00000 -0.00000 0.00000 2.97112 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 0.00000 -0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 0.00000 2.62244 R30 2.63606 0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59820 -0.00000 -0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 0.00000 -0.00000 0.00000 0.00000 2.78602 R34 2.62594 0.00000 -0.00000 0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62417 0.00000 0.00000 -0.00000 0.00000 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 0.00000 0.00000 2.65938 R41 2.65825 0.00000 -0.00000 0.00000 0.00000 2.65825 R42 2.04315 0.00000 -0.00000 0.00000 0.00000 2.04315 R43 2.62212 -0.00000 0.00000 -0.00000 -0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 -0.00000 0.00000 2.62407 R46 2.04683 0.00000 0.00000 -0.00000 -0.00000 2.04683 R47 2.65828 -0.00000 -0.00000 0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 -0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 0.00000 -0.00000 0.00000 -0.00000 1.55784 A2 1.87579 0.00000 0.00000 -0.00000 0.00000 1.87579 A3 2.10121 -0.00000 -0.00000 0.00000 0.00000 2.10121 A4 1.90661 0.00000 -0.00000 0.00000 0.00000 1.90662 A5 2.27521 -0.00000 0.00000 -0.00000 -0.00000 2.27521 A6 1.96270 -0.00000 0.00000 -0.00000 0.00000 1.96270 A7 1.79282 0.00000 0.00000 -0.00000 0.00000 1.79282 A8 1.79302 -0.00000 -0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 0.00000 -0.00000 -0.00000 -0.00000 1.87057 A10 1.90410 0.00000 -0.00000 0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 -0.00000 0.00000 1.93054 A12 1.91937 -0.00000 0.00000 -0.00000 0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 0.00000 1.91023 A14 1.92818 0.00000 -0.00000 0.00000 -0.00000 1.92818 A15 1.94544 0.00000 -0.00000 0.00000 0.00000 1.94544 A16 1.97963 -0.00000 -0.00000 0.00000 -0.00000 1.97963 A17 1.85178 -0.00000 -0.00000 0.00000 -0.00000 1.85178 A18 1.91831 0.00000 0.00000 -0.00000 0.00000 1.91831 A19 1.89504 -0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 0.00000 0.00000 -0.00000 -0.00000 1.86911 A21 1.95459 0.00000 -0.00000 0.00000 -0.00000 1.95458 A22 1.88922 -0.00000 -0.00000 0.00000 -0.00000 1.88922 A23 1.87314 0.00000 0.00000 -0.00000 0.00000 1.87314 A24 1.89705 -0.00000 -0.00000 0.00000 -0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 0.00000 1.94223 A26 1.90648 -0.00000 0.00000 -0.00000 0.00000 1.90648 A27 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A29 2.02764 0.00000 -0.00000 0.00000 -0.00000 2.02764 A30 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A31 1.93232 -0.00000 0.00000 -0.00000 -0.00000 1.93232 A32 1.91794 -0.00000 0.00000 -0.00000 0.00000 1.91794 A33 1.89911 0.00000 -0.00000 0.00000 -0.00000 1.89911 A34 1.89562 0.00000 -0.00000 0.00000 -0.00000 1.89562 A35 1.88954 0.00000 -0.00000 0.00000 -0.00000 1.88954 A36 1.97866 -0.00000 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-3.14060 D115 3.14009 0.00000 0.00000 -0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13948 0.00000 0.00000 0.00000 0.00000 3.13949 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 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=-1.157164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780903 2.572253 2 9 0 -3.577341 -1.136294 1.744333 3 9 0 -7.049907 -1.127334 -1.418447 4 8 0 -0.882374 0.272415 -1.281073 5 7 0 -2.120722 2.064544 0.710580 6 7 0 1.551158 -1.021295 0.240922 7 7 0 -1.798173 2.770309 -0.409722 8 7 0 -3.446311 3.818317 0.732300 9 7 0 8.666436 1.000840 -1.655622 10 6 0 -1.573274 -0.218152 -0.146842 11 6 0 -0.893378 -1.576328 0.259437 12 6 0 -1.441651 0.809754 1.013143 13 6 0 -3.058381 -0.467103 -0.481314 14 6 0 -0.817608 -2.547492 -0.933192 15 6 0 0.479495 -1.402478 0.870237 16 6 0 -3.987397 -0.909379 0.465892 17 6 0 -3.547801 -0.261042 -1.777301 18 6 0 2.665542 -0.992948 1.062996 19 6 0 -5.327072 -1.138791 0.185797 20 6 0 -4.884926 -0.477234 -2.110790 21 6 0 -3.103649 2.705991 1.371697 22 6 0 2.425693 -1.374095 2.362063 23 6 0 -5.752339 -0.912701 -1.117656 24 6 0 3.960456 -0.571714 0.497919 25 6 0 -2.624342 3.807032 -0.349936 26 6 0 5.140999 -0.581887 1.263858 27 6 0 4.030847 -0.145606 -0.840829 28 6 0 6.350708 -0.179059 0.716432 29 6 0 5.235857 0.259185 -1.399666 30 6 0 6.407336 0.245862 -0.623360 31 6 0 7.653051 0.662056 -1.192749 32 1 0 -1.533317 -2.017705 1.027833 33 1 0 -0.382977 1.023825 1.172544 34 1 0 -1.872128 0.422252 1.935406 35 1 0 -0.168151 -2.145873 -1.711978 36 1 0 -1.810497 -2.718528 -1.355984 37 1 0 -0.414824 -3.509268 -0.604654 38 1 0 -1.071422 1.229970 -1.348805 39 1 0 -2.850924 0.070905 -2.537045 40 1 0 -6.007319 -1.479798 0.956421 41 1 0 -5.251094 -0.314229 -3.117772 42 1 0 -3.525314 2.337384 2.295968 43 1 0 3.115133 -1.436373 3.190828 44 1 0 -2.626067 4.575628 -1.110344 45 1 0 5.121375 -0.910092 2.297180 46 1 0 3.125362 -0.135587 -1.435113 47 1 0 7.252944 -0.192504 1.317798 48 1 0 5.276258 0.586338 -2.432863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465977 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666213 4.289567 6.325870 0.000000 5 N 5.154875 3.665480 6.246415 2.951595 0.000000 6 N 2.575329 5.345556 8.760312 3.148370 4.819303 7 N 6.014026 4.802805 6.617390 2.799539 1.362798 8 N 7.242944 5.058611 6.486222 4.816727 2.198494 9 N 9.384427 12.885539 15.861551 9.583875 11.094736 10 C 3.911107 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098742 6.396854 2.406479 3.868572 12 C 3.742401 2.980422 6.412291 2.421766 1.458485 13 C 5.065379 2.381311 4.152879 2.433415 2.951111 14 C 3.921237 4.095942 6.410449 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269583 1.361634 3.602389 3.753624 3.519739 17 C 6.310069 3.628889 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690411 19 C 6.572979 2.343202 2.354122 4.888614 4.562612 20 C 7.452286 4.123847 2.364130 4.155819 4.696977 21 C 6.043952 3.889267 6.168649 4.230076 1.347099 22 C 1.723992 6.039417 10.204908 5.189098 5.934772 23 C 7.538367 3.601609 1.349157 5.014754 5.039352 24 C 3.998092 7.660985 11.189695 5.227846 6.631426 25 C 7.158387 5.452581 6.713815 4.049072 2.101093 26 C 4.723446 8.749152 12.494417 6.594507 7.748697 27 C 4.999807 8.096237 11.139144 4.950586 6.718142 28 C 6.101270 10.026916 13.602699 7.517402 8.763500 29 C 6.319729 9.460685 12.363769 6.119395 7.863315 30 C 6.794940 10.354231 13.550469 7.319369 8.821268 31 C 8.222378 11.746583 14.813164 8.544771 10.055659 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337720 3.898335 7.469182 2.614240 2.077562 34 H 3.493802 2.318044 6.360735 3.368650 2.063764 35 H 4.399551 4.958620 6.962912 2.558107 5.235355 36 H 4.789184 3.903481 5.476059 3.132533 5.219646 37 H 3.803777 4.598941 7.096492 3.870049 5.975560 38 H 5.273277 4.631019 6.426819 0.978386 2.457359 39 H 6.526797 4.507239 4.507604 2.343771 3.880059 40 H 6.967585 2.577517 2.617483 5.860178 5.265779 41 H 8.408588 5.207428 2.604721 4.775283 5.487629 42 H 5.952446 3.517591 6.182548 4.903514 2.135597 43 H 2.455796 6.853583 11.165525 6.236819 6.769212 44 H 8.090550 6.456016 7.224199 4.646208 3.142719 45 H 4.452412 8.719201 12.727654 7.088528 7.988350 46 H 4.933949 7.485754 10.223499 4.031395 6.079965 47 H 6.797643 10.879694 14.592206 8.552992 9.660672 48 H 7.142750 9.939951 12.485994 6.273270 8.172003 6 7 8 9 10 6 N 0.000000 7 N 5.100747 0.000000 8 N 6.974094 2.262496 0.000000 9 N 7.636301 10.686035 12.663293 0.000000 10 C 3.249226 3.008419 4.535883 10.421805 0.000000 11 C 2.506822 4.489953 5.986923 10.084606 1.572247 12 C 3.592488 2.448557 3.626153 10.456206 1.555469 13 C 4.698574 3.474779 4.470813 11.874561 1.542528 14 C 3.052683 5.432728 7.085722 10.151831 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544251 4.370298 4.766010 12.971863 2.584807 17 C 5.536297 3.757734 4.790570 12.279850 2.561053 18 C 1.385085 6.021275 7.785395 6.883081 4.475665 19 C 6.879454 5.299890 5.329994 14.275402 3.879333 20 C 6.873844 4.792517 5.348320 13.639329 3.858919 21 C 6.069476 2.209493 1.327974 12.272209 3.632991 22 C 2.321318 6.534518 8.006103 7.792880 4.860303 23 C 7.429575 5.449877 5.578766 14.555140 4.346201 24 C 2.464324 6.719728 8.613216 5.408966 5.582373 25 C 6.410667 1.326997 1.359042 11.707314 4.165105 26 C 3.758515 7.886076 9.663655 4.843253 6.870505 27 C 2.843568 6.531913 8.607863 4.844266 5.647393 28 C 4.896035 8.739066 10.581155 3.518721 7.970964 29 C 4.231805 7.534144 9.622512 3.519152 6.939862 30 C 5.092655 8.587715 10.568567 2.595976 8.008278 31 C 6.490161 9.715117 11.698873 1.164463 9.327045 32 H 3.335572 5.006175 6.148661 10.970301 2.149383 33 H 2.965015 2.748918 4.169774 9.481083 2.167970 34 H 4.083379 3.319408 3.931765 11.148613 2.198906 35 H 2.834523 5.340571 7.231348 9.378428 2.853091 36 H 4.090407 5.569820 7.054584 11.121583 2.787504 37 H 3.281782 6.433098 8.041819 10.193865 3.518955 38 H 3.804386 1.944913 4.082968 9.745385 1.947724 39 H 5.318677 3.594519 5.008612 11.588411 2.725621 40 H 7.606098 6.135688 5.888889 15.109448 4.740221 41 H 7.619147 5.363821 5.929438 14.055779 4.728850 42 H 6.424524 3.239012 2.155101 12.885658 4.038384 43 H 3.364558 7.402750 8.758348 7.761768 5.882624 44 H 7.113415 2.106052 2.154450 11.857364 5.001703 45 H 4.121531 8.291732 9.910194 5.643028 7.160332 46 H 2.464080 5.808344 7.969813 5.660706 4.872744 47 H 5.861478 9.679117 11.441308 3.501893 8.946952 48 H 4.859010 7.675311 9.825840 3.502745 7.265616 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832546 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485672 5.951865 4.305080 2.232414 19 C 4.455839 4.424684 2.458284 4.855083 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674810 6.175563 5.474477 22 C 3.934230 4.641673 6.243596 4.770176 2.452353 23 C 5.093750 5.107758 2.803729 5.201743 6.559524 24 C 4.962442 5.599702 7.087589 5.364856 3.598039 25 C 5.687541 3.498631 4.298125 6.632077 6.185598 26 C 6.197699 6.732815 8.383831 6.647980 4.749518 27 C 5.244573 5.856463 7.105615 5.411572 4.137581 28 C 7.391751 7.860448 9.489390 7.727581 5.999296 29 C 6.609785 7.121368 8.376470 6.688758 5.525990 30 C 7.576287 8.037581 9.493592 7.752332 6.331442 31 C 8.953248 9.359560 10.794254 9.062044 7.744554 32 H 1.093054 2.828982 2.647208 2.153725 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835258 4.261484 3.161385 35 H 2.176422 4.217087 3.561773 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808724 3.776146 39 H 3.790207 3.890473 2.135069 3.682760 4.987196 40 H 5.162121 5.107895 3.433492 5.625273 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137284 2.884605 3.974478 6.451446 5.661958 43 H 4.967978 5.527357 7.248199 5.805909 3.511820 44 H 6.536441 4.482616 5.100167 7.351241 7.021750 45 H 6.385415 6.905066 8.650126 6.956142 4.881154 46 H 4.593202 5.267374 6.265645 4.649325 3.730987 47 H 8.330526 8.757472 10.470703 8.703261 6.895213 48 H 7.070361 7.553487 8.624644 7.014635 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870851 0.000000 19 C 1.387736 2.791057 8.041929 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830456 4.349338 6.860103 4.596989 5.043172 22 C 6.703667 7.352268 1.374909 8.055859 8.617188 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310058 9.222531 25 C 4.976748 4.409011 7.281418 5.661530 5.154201 26 C 9.169057 9.211233 2.517380 10.538162 10.579148 27 C 8.159847 7.637160 2.491305 9.466310 9.011870 28 C 10.366897 10.208129 3.789852 11.729160 11.589719 29 C 9.482313 8.807150 3.773468 10.772349 10.172427 30 C 10.515299 10.034604 4.287129 11.843493 11.412734 31 C 11.862568 11.254017 5.718625 13.176761 12.623061 32 H 2.750758 3.874633 4.322242 3.984230 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899496 4.130250 4.832632 4.175479 5.124230 35 H 4.567130 3.870256 4.130319 5.588401 5.019101 36 H 3.366177 3.038909 5.372523 4.151982 3.878821 37 H 4.546292 4.662791 4.312954 5.511275 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755552 4.831547 7.137088 4.447802 5.402790 43 H 7.625545 8.393949 2.219555 8.966024 9.645105 44 H 5.867115 4.968682 7.983331 6.452130 5.624477 45 H 9.291036 9.600899 2.749762 10.662096 10.942744 46 H 7.402966 6.683108 2.680868 8.664721 8.045991 47 H 11.295349 11.235676 4.663678 12.666242 12.616029 48 H 9.821163 8.888859 4.640152 11.057307 10.221770 21 22 23 24 25 21 C 0.000000 22 C 6.942734 0.000000 23 C 5.129071 8.899525 0.000000 24 C 7.836353 2.544473 9.852144 0.000000 25 C 2.099059 7.726698 5.713986 7.953102 0.000000 26 C 8.876711 3.034226 11.155530 1.407283 9.064626 27 C 7.995494 3.787377 9.817117 1.406687 7.756021 28 C 9.906451 4.420629 12.263191 2.432125 9.878137 29 C 9.122208 4.971441 11.054108 2.432667 8.687455 30 C 10.024536 5.233592 12.224741 2.812991 9.712255 31 C 11.245473 6.641375 13.497777 4.244503 10.780817 32 H 4.989738 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879897 6.150219 4.676139 3.884315 34 H 2.655161 4.677623 5.114619 6.088791 4.152752 35 H 6.454982 4.890959 5.749529 4.940347 6.582181 36 H 6.207890 5.794539 4.342342 6.430371 6.652624 37 H 7.054445 4.629137 5.957718 5.384048 7.646901 38 H 3.702663 5.725514 5.153198 5.654755 3.170259 39 H 4.720785 7.343839 3.376441 7.484576 4.335139 40 H 5.111221 8.550012 2.165273 10.019550 6.411059 41 H 5.821390 9.491311 2.147063 9.899100 5.616541 42 H 1.080717 7.013838 5.213014 8.229981 3.157914 43 H 7.690362 1.079841 9.872656 2.951942 8.542357 44 H 3.143907 8.542663 6.316278 8.512575 1.081186 45 H 9.032364 2.736094 11.397314 2.167850 9.447466 46 H 7.399550 4.054872 8.917301 2.150396 7.055561 47 H 10.754683 5.078287 13.250943 3.414158 10.786027 48 H 9.444069 5.912726 11.207445 3.414952 8.782421 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831088 6.160890 8.101570 7.543122 8.420459 33 H 5.753343 4.990299 6.855471 6.226736 7.066742 34 H 7.116404 6.547905 8.334417 7.853200 8.667636 35 H 6.284006 4.731972 7.229182 5.923273 7.081139 36 H 7.729948 6.403640 8.794832 7.649823 8.766819 37 H 6.551951 5.579785 7.655585 6.838383 7.787376 38 H 6.978754 5.308804 7.831896 6.381754 7.578032 39 H 8.873772 7.091037 9.763075 8.168544 9.455590 40 H 11.188644 10.284695 12.428610 11.618271 12.633181 41 H 11.281220 9.558627 12.219706 10.642220 11.935443 42 H 9.202846 8.549872 10.313256 9.733178 10.561935 43 H 2.923609 4.331151 4.262912 5.333387 5.311924 44 H 9.621024 8.165611 10.321175 8.973586 10.029277 45 H 1.084370 3.408928 2.131768 3.879044 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823515 0.000000 33 H 8.384702 3.255015 0.000000 34 H 10.028554 2.625237 1.778038 0.000000 35 H 8.326180 3.063767 4.291108 4.775166 0.000000 36 H 10.050559 2.500113 4.736715 4.549895 1.775377 37 H 9.101451 2.478064 4.869125 4.902294 1.773658 38 H 8.744331 4.050820 2.621765 3.475569 3.513419 39 H 10.606135 4.336673 4.556300 4.591765 3.576606 40 H 13.993291 4.506788 6.160200 4.655751 6.454447 41 H 13.083418 5.823207 6.625388 6.123270 5.582785 42 H 11.829358 4.954091 3.586335 2.555536 6.887218 43 H 6.649199 5.159901 4.728934 5.468395 5.943135 44 H 10.999232 7.016975 4.781039 5.205338 7.182053 45 H 4.589187 6.864617 5.941610 7.128471 6.751266 46 H 4.603797 5.595691 4.522450 6.053634 3.868480 47 H 2.682014 8.978520 7.733553 9.166586 8.250324 48 H 2.681933 8.070177 6.724380 8.379028 6.134023 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017079 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949241 6.150748 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468353 7.229945 4.531260 5.380496 4.746116 43 H 6.824899 5.582398 6.726433 8.406798 9.392209 44 H 7.343719 8.397075 3.696919 4.730598 7.236889 45 H 8.041573 6.769480 7.498254 9.374948 11.223637 46 H 5.571404 4.960273 4.414204 6.080534 9.535837 47 H 9.781404 8.572713 8.856030 10.817456 13.327501 48 H 7.893282 7.246016 6.471668 8.144176 11.961407 41 42 43 44 45 41 H 0.000000 42 H 6.270403 0.000000 43 H 10.538093 7.690095 0.000000 44 H 5.901799 4.173888 9.359787 0.000000 45 H 11.716010 9.236414 2.258447 10.085991 0.000000 46 H 8.545658 8.016735 4.805359 7.441771 4.302783 47 H 13.268009 11.114315 4.709239 11.235026 2.453102 48 H 10.587977 10.143750 6.355133 8.950432 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690528 0.0620941 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3614631322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2839 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2867 1682. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 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 0.000000597 -0.000003213 -0.000002343 2 9 0.000000414 -0.000002760 -0.000000787 3 9 -0.000000090 0.000000775 -0.000000166 4 8 -0.000000248 0.000001450 0.000000563 5 7 -0.000000266 -0.000001376 0.000003255 6 7 0.000000091 -0.000000157 -0.000001356 7 7 -0.000000354 0.000000288 0.000003806 8 7 -0.000000305 -0.000001548 0.000005499 9 7 -0.000000430 0.000003362 -0.000000010 10 6 0.000000079 -0.000000073 0.000000145 11 6 0.000000296 -0.000000458 -0.000001675 12 6 0.000000079 -0.000001536 0.000001369 13 6 -0.000000060 0.000000168 -0.000000047 14 6 0.000000226 0.000001027 -0.000003042 15 6 0.000000372 -0.000001027 -0.000001789 16 6 0.000000171 -0.000001231 -0.000000279 17 6 -0.000000305 0.000001746 0.000000325 18 6 0.000000303 -0.000000961 -0.000001690 19 6 0.000000219 -0.000001023 -0.000000427 20 6 -0.000000289 0.000001967 0.000000326 21 6 -0.000000228 -0.000002048 0.000004030 22 6 0.000000592 -0.000002695 -0.000001984 23 6 -0.000000035 0.000000599 -0.000000187 24 6 0.000000182 -0.000000074 -0.000001275 25 6 -0.000000847 0.000000152 0.000005602 26 6 0.000000293 -0.000000899 -0.000001453 27 6 -0.000000141 0.000001657 -0.000000748 28 6 0.000000105 -0.000000065 -0.000001036 29 6 -0.000000353 0.000002535 -0.000000406 30 6 -0.000000172 0.000001717 -0.000000648 31 6 -0.000000229 0.000002647 -0.000000323 32 1 0.000000461 -0.000001551 -0.000002237 33 1 0.000000031 -0.000001565 0.000001507 34 1 0.000000237 -0.000002766 0.000000953 35 1 0.000000016 0.000002155 -0.000002594 36 1 0.000000159 0.000001455 -0.000003063 37 1 0.000000389 0.000000709 -0.000004305 38 1 -0.000000424 0.000001565 0.000001883 39 1 -0.000000417 0.000002818 0.000000696 40 1 0.000000349 -0.000002117 -0.000000792 41 1 -0.000000481 0.000003208 0.000000584 42 1 0.000000032 -0.000003475 0.000003678 43 1 0.000000763 -0.000003644 -0.000002209 44 1 -0.000000831 0.000000980 0.000006413 45 1 0.000000496 -0.000002224 -0.000001901 46 1 -0.000000208 0.000002284 -0.000000547 47 1 0.000000255 -0.000000659 -0.000001314 48 1 -0.000000492 0.000003880 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006413 RMS 0.000001750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000030 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -9.55D-12 DEPred=-1.16D-11 R= 8.25D-01 Trust test= 8.25D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00228 0.00262 0.00322 0.00527 Eigenvalues --- 0.00720 0.00965 0.01396 0.01430 0.01479 Eigenvalues --- 0.01744 0.01769 0.01902 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02131 Eigenvalues --- 0.02134 0.02147 0.02162 0.02170 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02404 Eigenvalues --- 0.02446 0.02617 0.02934 0.03763 0.04719 Eigenvalues --- 0.04794 0.04897 0.05401 0.05506 0.05613 Eigenvalues --- 0.05626 0.05838 0.05885 0.06535 0.07246 Eigenvalues --- 0.07978 0.08364 0.08385 0.09411 0.12591 Eigenvalues --- 0.14135 0.14844 0.15636 0.15987 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16021 Eigenvalues --- 0.16036 0.16062 0.16142 0.16471 0.17142 Eigenvalues --- 0.17930 0.18886 0.19464 0.20221 0.21994 Eigenvalues --- 0.22455 0.22747 0.22969 0.23955 0.23990 Eigenvalues --- 0.24314 0.24625 0.24883 0.24899 0.25004 Eigenvalues --- 0.25103 0.25524 0.25762 0.26195 0.26381 Eigenvalues --- 0.27501 0.28134 0.28853 0.29188 0.30509 Eigenvalues --- 0.31536 0.32083 0.34102 0.34367 0.34469 Eigenvalues --- 0.34543 0.34701 0.34716 0.34862 0.35121 Eigenvalues --- 0.35397 0.35435 0.35458 0.35538 0.35618 Eigenvalues --- 0.35667 0.35692 0.35831 0.35948 0.36137 Eigenvalues --- 0.36798 0.40854 0.41214 0.41598 0.41729 Eigenvalues --- 0.42088 0.42732 0.43937 0.44448 0.45377 Eigenvalues --- 0.45657 0.46222 0.46306 0.46995 0.47094 Eigenvalues --- 0.47280 0.48113 0.49002 0.49594 0.50853 Eigenvalues --- 0.51191 0.53034 0.53686 0.55033 0.59582 Eigenvalues --- 0.62607 0.63463 1.25662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.17808680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53669 0.46331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 -0.00000 -0.00000 -0.00000 -0.00000 3.33835 R2 3.25787 0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 -0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 0.00000 2.75614 R9 2.54565 0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 -0.00000 -0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 -0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 0.00000 0.00000 2.50766 R13 2.50951 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.801475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780905 2.572255 2 9 0 -3.577341 -1.136290 1.744335 3 9 0 -7.049907 -1.127334 -1.418445 4 8 0 -0.882374 0.272410 -1.281075 5 7 0 -2.120720 2.064544 0.710575 6 7 0 1.551157 -1.021296 0.240924 7 7 0 -1.798170 2.770307 -0.409728 8 7 0 -3.446306 3.818319 0.732292 9 7 0 8.666432 1.000848 -1.655621 10 6 0 -1.573274 -0.218154 -0.146843 11 6 0 -0.893378 -1.576329 0.259439 12 6 0 -1.441649 0.809755 1.013141 13 6 0 -3.058381 -0.467105 -0.481314 14 6 0 -0.817609 -2.547496 -0.933188 15 6 0 0.479495 -1.402479 0.870239 16 6 0 -3.987397 -0.909378 0.465894 17 6 0 -3.547801 -0.261046 -1.777301 18 6 0 2.665541 -0.992949 1.062997 19 6 0 -5.327072 -1.138789 0.185799 20 6 0 -4.884926 -0.477238 -2.110790 21 6 0 -3.103646 2.705994 1.371692 22 6 0 2.425694 -1.374096 2.362064 23 6 0 -5.752339 -0.912701 -1.117655 24 6 0 3.960456 -0.571714 0.497920 25 6 0 -2.624337 3.807031 -0.349944 26 6 0 5.141001 -0.581904 1.263853 27 6 0 4.030842 -0.145587 -0.840823 28 6 0 6.350710 -0.179074 0.716427 29 6 0 5.235852 0.259206 -1.399659 30 6 0 6.407334 0.245867 -0.623359 31 6 0 7.653048 0.662063 -1.192747 32 1 0 -1.533317 -2.017704 1.027836 33 1 0 -0.382976 1.023825 1.172541 34 1 0 -1.872127 0.422254 1.935404 35 1 0 -0.168152 -2.145879 -1.711975 36 1 0 -1.810497 -2.718532 -1.355979 37 1 0 -0.414825 -3.509272 -0.604647 38 1 0 -1.071421 1.229966 -1.348808 39 1 0 -2.850924 0.070899 -2.537045 40 1 0 -6.007320 -1.479794 0.956423 41 1 0 -5.251094 -0.314234 -3.117772 42 1 0 -3.525311 2.337390 2.295963 43 1 0 3.115134 -1.436373 3.190829 44 1 0 -2.626062 4.575626 -1.110353 45 1 0 5.121381 -0.910126 2.297170 46 1 0 3.125354 -0.135556 -1.435102 47 1 0 7.252949 -0.192532 1.317789 48 1 0 5.276249 0.586374 -2.432851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666215 4.289567 6.325869 0.000000 5 N 5.154878 3.665481 6.246416 2.951595 0.000000 6 N 2.575329 5.345555 8.760311 3.148369 4.819301 7 N 6.014029 4.802806 6.617391 2.799539 1.362798 8 N 7.242947 5.058612 6.486224 4.816727 2.198494 9 N 9.384426 12.885537 15.861549 9.583872 11.094728 10 C 3.911109 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396854 2.406479 3.868572 12 C 3.742404 2.980422 6.412291 2.421766 1.458485 13 C 5.065380 2.381311 4.152879 2.433415 2.951111 14 C 3.921236 4.095943 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753624 3.519740 17 C 6.310070 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690410 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452287 4.123847 2.364130 4.155818 4.696977 21 C 6.043955 3.889267 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189099 5.934774 23 C 7.538368 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660984 11.189694 5.227845 6.631423 25 C 7.158390 5.452582 6.713816 4.049072 2.101093 26 C 4.723447 8.749155 12.494418 6.594510 7.748703 27 C 4.999807 8.096233 11.139142 4.950579 6.718127 28 C 6.101270 10.026917 13.602700 7.517404 8.763503 29 C 6.319729 9.460681 12.363766 6.119389 7.863300 30 C 6.794940 10.354229 13.550468 7.319367 8.821262 31 C 8.222378 11.746581 14.813162 8.544768 10.055652 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337723 3.898335 7.469182 2.614240 2.077562 34 H 3.493805 2.318044 6.360734 3.368650 2.063764 35 H 4.399549 4.958620 6.962913 2.558107 5.235354 36 H 4.789183 3.903482 5.476059 3.132533 5.219646 37 H 3.803775 4.598942 7.096492 3.870048 5.975560 38 H 5.273279 4.631019 6.426819 0.978386 2.457358 39 H 6.526797 4.507239 4.507604 2.343770 3.880059 40 H 6.967586 2.577517 2.617483 5.860178 5.265780 41 H 8.408589 5.207428 2.604721 4.775283 5.487629 42 H 5.952449 3.517592 6.182550 4.903514 2.135597 43 H 2.455796 6.853585 11.165526 6.236820 6.769213 44 H 8.090553 6.456017 7.224201 4.646209 3.142719 45 H 4.452412 8.719206 12.727657 7.088533 7.988365 46 H 4.933949 7.485748 10.223495 4.031382 6.079940 47 H 6.797643 10.879697 14.592208 8.552996 9.660681 48 H 7.142750 9.939945 12.485989 6.273260 8.171980 6 7 8 9 10 6 N 0.000000 7 N 5.100745 0.000000 8 N 6.974091 2.262496 0.000000 9 N 7.636301 10.686026 12.663281 0.000000 10 C 3.249225 3.008420 4.535884 10.421802 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592486 2.448557 3.626153 10.456200 1.555469 13 C 4.698574 3.474780 4.470815 11.874558 1.542528 14 C 3.052684 5.432729 7.085723 10.151833 2.572003 15 C 1.299923 4.923233 6.533580 8.898421 2.578941 16 C 5.544251 4.370299 4.766012 12.971861 2.584807 17 C 5.536296 3.757734 4.790572 12.279848 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475664 19 C 6.879453 5.299890 5.329996 14.275400 3.879333 20 C 6.873843 4.792517 5.348322 13.639327 3.858919 21 C 6.069474 2.209493 1.327974 12.272200 3.632992 22 C 2.321318 6.534519 8.006105 7.792880 4.860304 23 C 7.429575 5.449878 5.578768 14.555138 4.346201 24 C 2.464324 6.719725 8.613213 5.408965 5.582372 25 C 6.410664 1.326997 1.359042 11.707303 4.165105 26 C 3.758515 7.886083 9.663662 4.843253 6.870507 27 C 2.843568 6.531896 8.607844 4.844266 5.647388 28 C 4.896035 8.739069 10.581159 3.518721 7.970965 29 C 4.231805 7.534126 9.622492 3.519152 6.939856 30 C 5.092655 8.587708 10.568558 2.595976 8.008275 31 C 6.490161 9.715109 11.698863 1.164463 9.327042 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965012 2.748919 4.169773 9.481077 2.167970 34 H 4.083378 3.319408 3.931765 11.148608 2.198906 35 H 2.834523 5.340571 7.231348 9.378430 2.853091 36 H 4.090407 5.569821 7.054585 11.121584 2.787504 37 H 3.281783 6.433098 8.041820 10.193869 3.518955 38 H 3.804385 1.944914 4.082968 9.745380 1.947724 39 H 5.318676 3.594520 5.008613 11.588409 2.725621 40 H 7.606098 6.135688 5.888891 15.109446 4.740221 41 H 7.619147 5.363822 5.929440 14.055778 4.728850 42 H 6.424522 3.239012 2.155101 12.885650 4.038385 43 H 3.364558 7.402752 8.758350 7.761767 5.882625 44 H 7.113413 2.106052 2.154450 11.857351 5.001704 45 H 4.121530 8.291748 9.910212 5.643028 7.160337 46 H 2.464081 5.808315 7.969783 5.660706 4.872734 47 H 5.861478 9.679126 11.441319 3.501893 8.946955 48 H 4.859010 7.675285 9.825811 3.502745 7.265608 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512180 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485671 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641674 6.243597 4.770175 2.452354 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599700 7.087588 5.364857 3.598039 25 C 5.687542 3.498631 4.298126 6.632077 6.185597 26 C 6.197699 6.732820 8.383833 6.647976 4.749518 27 C 5.244573 5.856451 7.105611 5.411578 4.137581 28 C 7.391751 7.860451 9.489391 7.727578 5.999296 29 C 6.609785 7.121357 8.376466 6.688764 5.525990 30 C 7.576287 8.037577 9.493590 7.752333 6.331442 31 C 8.953248 9.359555 10.794252 9.062046 7.744554 32 H 1.093054 2.828982 2.647208 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835257 4.261484 3.161385 35 H 2.176422 4.217087 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753289 3.808723 3.776146 39 H 3.790207 3.890473 2.135069 3.682760 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137284 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527358 7.248200 5.805909 3.511820 44 H 6.536442 4.482616 5.100169 7.351241 7.021749 45 H 6.385414 6.905077 8.650130 6.956134 4.881153 46 H 4.593202 5.267355 6.265638 4.649337 3.730988 47 H 8.330525 8.757478 10.470706 8.703256 6.895213 48 H 7.070361 7.553470 8.624637 7.014644 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870851 0.000000 19 C 1.387736 2.791057 8.041929 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349340 6.860102 4.596991 5.043174 22 C 6.703667 7.352269 1.374909 8.055860 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310057 9.222531 25 C 4.976750 4.409012 7.281417 5.661531 5.154202 26 C 9.169059 9.211235 2.517380 10.538163 10.579149 27 C 8.159843 7.637156 2.491305 9.466306 9.011866 28 C 10.366898 10.208130 3.789852 11.729161 11.589719 29 C 9.482309 8.807146 3.773468 10.772345 10.172424 30 C 10.515298 10.034602 4.287129 11.843491 11.412733 31 C 11.862566 11.254015 5.718625 13.176759 12.623059 32 H 2.750759 3.874633 4.322242 3.984231 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899495 4.130249 4.832632 4.175479 5.124230 35 H 4.567130 3.870257 4.130319 5.588402 5.019102 36 H 3.366178 3.038909 5.372523 4.151983 3.878821 37 H 4.546292 4.662791 4.312954 5.511276 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978452 3.405766 1.083819 42 H 3.755553 4.831548 7.137087 4.447803 5.402791 43 H 7.625545 8.393950 2.219555 8.966025 9.645106 44 H 5.867116 4.968684 7.983329 6.452131 5.624479 45 H 9.291040 9.600903 2.749762 10.662099 10.942746 46 H 7.402960 6.683101 2.680868 8.664716 8.045986 47 H 11.295352 11.235678 4.663678 12.666244 12.616030 48 H 9.821157 8.888853 4.640152 11.057302 10.221765 21 22 23 24 25 21 C 0.000000 22 C 6.942735 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836349 2.544473 9.852144 0.000000 25 C 2.099059 7.726699 5.713987 7.953098 0.000000 26 C 8.876718 3.034227 11.155531 1.407283 9.064633 27 C 7.995477 3.787376 9.817114 1.406688 7.756002 28 C 9.906455 4.420629 12.263192 2.432125 9.878141 29 C 9.122191 4.971441 11.054105 2.432667 8.687435 30 C 10.024529 5.233592 12.224739 2.812991 9.712246 31 C 11.245464 6.641375 13.497775 4.244502 10.780807 32 H 4.989739 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879899 6.150219 4.676136 3.884315 34 H 2.655161 4.677625 5.114619 6.088789 4.152752 35 H 6.454982 4.890958 5.749530 4.940347 6.582182 36 H 6.207891 5.794538 4.342343 6.430371 6.652625 37 H 7.054446 4.629136 5.957718 5.384049 7.646902 38 H 3.702663 5.725515 5.153198 5.654754 3.170259 39 H 4.720786 7.343839 3.376441 7.484575 4.335140 40 H 5.111222 8.550012 2.165273 10.019550 6.411060 41 H 5.821392 9.491311 2.147063 9.899100 5.616543 42 H 1.080717 7.013840 5.213016 8.229978 3.157914 43 H 7.690364 1.079841 9.872656 2.951942 8.542359 44 H 3.143907 8.542664 6.316280 8.512571 1.081186 45 H 9.032381 2.736094 11.397317 2.167850 9.447483 46 H 7.399523 4.054871 8.917296 2.150396 7.055531 47 H 10.754693 5.078287 13.250945 3.414158 10.786038 48 H 9.444044 5.912725 11.207440 3.414952 8.782391 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831088 6.160891 8.101570 7.543123 8.420459 33 H 5.753349 4.990285 6.855475 6.226723 7.066737 34 H 7.116410 6.547894 8.334420 7.853190 8.667632 35 H 6.284002 4.731979 7.229179 5.923279 7.081140 36 H 7.729944 6.403646 8.794830 7.649828 8.766821 37 H 6.551945 5.579795 7.655582 6.838393 7.787379 38 H 6.978759 5.308793 7.831898 6.381744 7.578028 39 H 8.873773 7.091032 9.763076 8.168540 9.455588 40 H 11.188645 10.284692 12.428611 11.618268 12.633180 41 H 11.281221 9.558624 12.219707 10.642217 11.935441 42 H 9.202853 8.549856 10.313259 9.733162 10.561929 43 H 2.923609 4.331150 4.262912 5.333386 5.311924 44 H 9.621032 8.165591 10.321179 8.973565 10.029268 45 H 1.084370 3.408929 2.131768 3.879044 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414274 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823515 0.000000 33 H 8.384697 3.255015 0.000000 34 H 10.028549 2.625237 1.778038 0.000000 35 H 8.326182 3.063767 4.291107 4.775166 0.000000 36 H 10.050560 2.500113 4.736715 4.549895 1.775377 37 H 9.101455 2.478064 4.869125 4.902294 1.773658 38 H 8.744326 4.050820 2.621766 3.475569 3.513419 39 H 10.606132 4.336673 4.556300 4.591764 3.576607 40 H 13.993289 4.506789 6.160200 4.655750 6.454448 41 H 13.083416 5.823207 6.625388 6.123269 5.582786 42 H 11.829350 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728935 5.468396 5.943134 44 H 10.999221 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864616 5.941624 7.128483 6.751258 46 H 4.603797 5.595692 4.522427 6.053617 3.868493 47 H 2.682014 8.978519 7.733561 9.166593 8.250319 48 H 2.681933 8.070178 6.724361 8.379013 6.134033 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949242 6.150749 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468355 7.229945 4.531260 5.380497 4.746117 43 H 6.824898 5.582397 6.726434 8.406798 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236890 45 H 8.041566 6.769468 7.498263 9.374951 11.223641 46 H 5.571414 4.960291 4.414184 6.080526 9.535833 47 H 9.781399 8.572706 8.856036 10.817457 13.327504 48 H 7.893290 7.246031 6.471651 8.144170 11.961402 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538094 7.690096 0.000000 44 H 5.901801 4.173888 9.359788 0.000000 45 H 11.716012 9.236430 2.258449 10.086008 0.000000 46 H 8.545653 8.016711 4.805358 7.441739 4.302783 47 H 13.268011 11.114325 4.709239 11.235037 2.453102 48 H 10.587972 10.143727 6.355132 8.950399 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690527 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3614984251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1637 723. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003203 -0.000002268 2 9 0.000000436 -0.000002767 -0.000000771 3 9 -0.000000092 0.000000772 -0.000000173 4 8 -0.000000266 0.000001495 0.000000597 5 7 -0.000000213 -0.000001227 0.000003108 6 7 0.000000208 -0.000000105 -0.000001430 7 7 -0.000000464 0.000000228 0.000003954 8 7 -0.000000447 -0.000001444 0.000005569 9 7 -0.000000475 0.000003349 0.000000008 10 6 0.000000009 -0.000000051 0.000000107 11 6 0.000000247 -0.000000476 -0.000001744 12 6 0.000000025 -0.000001505 0.000001386 13 6 -0.000000041 0.000000154 0.000000010 14 6 0.000000204 0.000001047 -0.000003018 15 6 0.000000349 -0.000001050 -0.000001763 16 6 0.000000205 -0.000001200 -0.000000370 17 6 -0.000000263 0.000001741 0.000000369 18 6 0.000000291 -0.000000985 -0.000001600 19 6 0.000000196 -0.000001028 -0.000000456 20 6 -0.000000284 0.000001977 0.000000309 21 6 -0.000000164 -0.000002246 0.000004099 22 6 0.000000580 -0.000002687 -0.000002051 23 6 -0.000000048 0.000000586 -0.000000123 24 6 0.000000154 -0.000000081 -0.000001257 25 6 -0.000000632 0.000000047 0.000005442 26 6 0.000000240 -0.000000901 -0.000001461 27 6 -0.000000158 0.000001630 -0.000000692 28 6 0.000000112 -0.000000061 -0.000001009 29 6 -0.000000394 0.000002533 -0.000000467 30 6 -0.000000206 0.000001695 -0.000000598 31 6 -0.000000070 0.000002694 -0.000000390 32 1 0.000000448 -0.000001558 -0.000002219 33 1 0.000000029 -0.000001574 0.000001497 34 1 0.000000246 -0.000002773 0.000000968 35 1 0.000000023 0.000002154 -0.000002602 36 1 0.000000161 0.000001458 -0.000003063 37 1 0.000000398 0.000000700 -0.000004304 38 1 -0.000000403 0.000001552 0.000001872 39 1 -0.000000436 0.000002815 0.000000682 40 1 0.000000356 -0.000002116 -0.000000794 41 1 -0.000000478 0.000003212 0.000000577 42 1 0.000000022 -0.000003466 0.000003686 43 1 0.000000717 -0.000003650 -0.000002235 44 1 -0.000000854 0.000001023 0.000006404 45 1 0.000000500 -0.000002205 -0.000001899 46 1 -0.000000211 0.000002271 -0.000000563 47 1 0.000000258 -0.000000642 -0.000001310 48 1 -0.000000479 0.000003867 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006404 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000019 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= 6.05D-11 DEPred=-4.80D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00232 0.00273 0.00325 0.00533 Eigenvalues --- 0.00714 0.00962 0.01406 0.01424 0.01480 Eigenvalues --- 0.01742 0.01758 0.01900 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02131 Eigenvalues --- 0.02133 0.02148 0.02162 0.02169 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02277 0.02404 Eigenvalues --- 0.02446 0.02624 0.02935 0.03751 0.04751 Eigenvalues --- 0.04811 0.04926 0.05390 0.05507 0.05621 Eigenvalues --- 0.05642 0.05847 0.05889 0.06557 0.07247 Eigenvalues --- 0.07851 0.08376 0.08431 0.09413 0.12607 Eigenvalues --- 0.14250 0.14893 0.15714 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16022 Eigenvalues --- 0.16035 0.16062 0.16144 0.16527 0.17169 Eigenvalues --- 0.17929 0.18864 0.19520 0.20276 0.22000 Eigenvalues --- 0.22457 0.22765 0.23005 0.23968 0.24013 Eigenvalues --- 0.24325 0.24677 0.24884 0.24911 0.25007 Eigenvalues --- 0.25102 0.25534 0.25766 0.26190 0.26395 Eigenvalues --- 0.27506 0.28118 0.28865 0.29218 0.30624 Eigenvalues --- 0.31710 0.32229 0.33504 0.34357 0.34449 Eigenvalues --- 0.34544 0.34658 0.34718 0.34835 0.35124 Eigenvalues --- 0.35421 0.35439 0.35459 0.35535 0.35619 Eigenvalues --- 0.35670 0.35702 0.35856 0.35971 0.36143 Eigenvalues --- 0.36347 0.40852 0.41157 0.41671 0.41753 Eigenvalues --- 0.42101 0.42732 0.43991 0.44422 0.45367 Eigenvalues --- 0.45756 0.46228 0.46284 0.47004 0.47095 Eigenvalues --- 0.47271 0.48129 0.48876 0.49735 0.50932 Eigenvalues --- 0.51258 0.53207 0.53652 0.55048 0.59197 Eigenvalues --- 0.62132 0.63395 1.25670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.52323351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81328 0.18672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 -0.00000 0.00000 3.33835 R2 3.25787 -0.00000 -0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 0.00000 -0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 -0.00000 0.00000 0.00000 2.57532 R8 2.75614 -0.00000 -0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 -0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 0.00000 -0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 -0.00000 0.00000 0.00000 2.50766 R13 2.50951 0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 -0.00000 2.56822 R15 2.20052 -0.00000 -0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90997 0.00000 -0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 0.00000 0.00000 0.00000 2.85848 R21 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R22 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 -0.00000 -0.00000 -0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 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0.00000 2.11150 A73 2.07504 -0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 -0.00000 -0.00000 -0.00000 -0.00000 2.09665 A75 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 0.00000 -0.00000 0.00000 0.00000 2.09786 A77 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A78 2.09241 -0.00000 -0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.08910 -0.00000 -0.00000 -0.00000 -0.00000 2.08910 A82 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A83 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A84 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 A85 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00667 0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.11241 0.00000 0.00000 0.00000 0.00000 3.11241 D3 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D4 3.13642 -0.00000 0.00000 -0.00000 0.00000 3.13642 D5 -2.79858 0.00000 -0.00000 0.00000 0.00000 -2.79858 D6 -0.72103 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0.00000 0.00296 D79 0.00185 -0.00000 -0.00000 0.00000 0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 0.00000 -3.13960 D81 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D82 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D83 3.13291 -0.00000 -0.00000 -0.00000 -0.00000 3.13291 D84 -0.00735 -0.00000 -0.00000 -0.00000 -0.00000 -0.00735 D85 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D86 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D87 3.13975 0.00000 0.00000 -0.00000 0.00000 3.13975 D88 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D89 -3.08843 -0.00000 -0.00000 -0.00000 -0.00000 -3.08844 D90 0.05371 -0.00000 -0.00000 -0.00000 -0.00000 0.05371 D91 0.05482 -0.00000 -0.00000 -0.00000 -0.00000 0.05481 D92 -3.08622 -0.00000 -0.00000 -0.00000 -0.00000 -3.08622 D93 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 0.00000 0.00000 0.00000 0.00000 0.00172 D95 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D97 3.14100 0.00000 0.00000 0.00000 0.00000 3.14100 D98 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D100 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D101 -3.13898 0.00000 -0.00000 0.00000 -0.00000 -3.13898 D102 0.00653 -0.00000 -0.00000 0.00000 -0.00000 0.00653 D103 0.00206 0.00000 -0.00000 0.00000 -0.00000 0.00206 D104 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D105 3.13951 0.00000 0.00000 -0.00000 0.00000 3.13951 D106 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D107 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D108 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D109 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D110 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D111 3.13653 0.00000 0.00000 0.00000 0.00000 3.13653 D112 -0.00315 0.00000 0.00000 -0.00000 0.00000 -0.00315 D113 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D114 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D115 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D119 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D120 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D124 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.371418D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780904 2.572254 2 9 0 -3.577341 -1.136291 1.744334 3 9 0 -7.049907 -1.127334 -1.418445 4 8 0 -0.882374 0.272411 -1.281075 5 7 0 -2.120720 2.064544 0.710576 6 7 0 1.551157 -1.021296 0.240923 7 7 0 -1.798171 2.770308 -0.409727 8 7 0 -3.446306 3.818319 0.732294 9 7 0 8.666433 1.000848 -1.655620 10 6 0 -1.573274 -0.218154 -0.146843 11 6 0 -0.893378 -1.576329 0.259438 12 6 0 -1.441650 0.809755 1.013141 13 6 0 -3.058381 -0.467105 -0.481314 14 6 0 -0.817609 -2.547495 -0.933189 15 6 0 0.479495 -1.402479 0.870239 16 6 0 -3.987397 -0.909378 0.465893 17 6 0 -3.547801 -0.261046 -1.777301 18 6 0 2.665541 -0.992949 1.062997 19 6 0 -5.327072 -1.138789 0.185799 20 6 0 -4.884927 -0.477237 -2.110789 21 6 0 -3.103646 2.705994 1.371693 22 6 0 2.425693 -1.374096 2.362064 23 6 0 -5.752339 -0.912701 -1.117655 24 6 0 3.960456 -0.571714 0.497920 25 6 0 -2.624338 3.807031 -0.349942 26 6 0 5.141001 -0.581901 1.263854 27 6 0 4.030843 -0.145591 -0.840824 28 6 0 6.350710 -0.179071 0.716428 29 6 0 5.235853 0.259202 -1.399660 30 6 0 6.407334 0.245866 -0.623359 31 6 0 7.653049 0.662062 -1.192747 32 1 0 -1.533317 -2.017704 1.027835 33 1 0 -0.382976 1.023825 1.172541 34 1 0 -1.872127 0.422254 1.935404 35 1 0 -0.168152 -2.145878 -1.711976 36 1 0 -1.810497 -2.718531 -1.355981 37 1 0 -0.414825 -3.509271 -0.604649 38 1 0 -1.071422 1.229966 -1.348808 39 1 0 -2.850924 0.070900 -2.537045 40 1 0 -6.007320 -1.479795 0.956423 41 1 0 -5.251095 -0.314233 -3.117772 42 1 0 -3.525311 2.337389 2.295964 43 1 0 3.115134 -1.436373 3.190828 44 1 0 -2.626063 4.575626 -1.110351 45 1 0 5.121380 -0.910119 2.297172 46 1 0 3.125356 -0.135562 -1.435105 47 1 0 7.252948 -0.192526 1.317791 48 1 0 5.276250 0.586367 -2.432853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465977 0.000000 3 F 8.797960 4.697017 0.000000 4 O 4.666214 4.289567 6.325870 0.000000 5 N 5.154877 3.665480 6.246415 2.951596 0.000000 6 N 2.575329 5.345555 8.760311 3.148369 4.819301 7 N 6.014028 4.802805 6.617391 2.799539 1.362798 8 N 7.242946 5.058612 6.486225 4.816728 2.198494 9 N 9.384427 12.885537 15.861550 9.583873 11.094729 10 C 3.911108 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098743 6.396854 2.406479 3.868572 12 C 3.742403 2.980422 6.412291 2.421766 1.458485 13 C 5.065380 2.381311 4.152879 2.433415 2.951111 14 C 3.921236 4.095943 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753624 3.519740 17 C 6.310070 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690410 19 C 6.572979 2.343202 2.354122 4.888614 4.562612 20 C 7.452286 4.123847 2.364130 4.155818 4.696977 21 C 6.043954 3.889268 6.168651 4.230077 1.347099 22 C 1.723992 6.039417 10.204908 5.189100 5.934773 23 C 7.538367 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660984 11.189695 5.227845 6.631424 25 C 7.158390 5.452582 6.713816 4.049072 2.101093 26 C 4.723446 8.749154 12.494418 6.594510 7.748702 27 C 4.999807 8.096233 11.139143 4.950581 6.718130 28 C 6.101270 10.026917 13.602700 7.517404 8.763502 29 C 6.319729 9.460681 12.363767 6.119390 7.863302 30 C 6.794940 10.354230 13.550468 7.319368 8.821263 31 C 8.222378 11.746582 14.813163 8.544769 10.055653 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337723 3.898335 7.469182 2.614240 2.077562 34 H 3.493804 2.318043 6.360734 3.368650 2.063764 35 H 4.399549 4.958620 6.962913 2.558107 5.235355 36 H 4.789183 3.903482 5.476059 3.132532 5.219646 37 H 3.803775 4.598942 7.096492 3.870048 5.975560 38 H 5.273278 4.631019 6.426819 0.978386 2.457359 39 H 6.526797 4.507239 4.507604 2.343770 3.880059 40 H 6.967586 2.577517 2.617483 5.860178 5.265780 41 H 8.408589 5.207428 2.604721 4.775283 5.487630 42 H 5.952448 3.517592 6.182550 4.903515 2.135597 43 H 2.455796 6.853584 11.165526 6.236820 6.769213 44 H 8.090553 6.456017 7.224201 4.646209 3.142719 45 H 4.452412 8.719205 12.727656 7.088532 7.988362 46 H 4.933949 7.485749 10.223496 4.031385 6.079945 47 H 6.797643 10.879696 14.592208 8.552995 9.660680 48 H 7.142750 9.939946 12.485991 6.273262 8.171985 6 7 8 9 10 6 N 0.000000 7 N 5.100745 0.000000 8 N 6.974092 2.262496 0.000000 9 N 7.636301 10.686027 12.663283 0.000000 10 C 3.249226 3.008420 4.535884 10.421803 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592486 2.448557 3.626153 10.456201 1.555469 13 C 4.698574 3.474780 4.470815 11.874559 1.542528 14 C 3.052684 5.432729 7.085723 10.151833 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544251 4.370299 4.766012 12.971862 2.584807 17 C 5.536297 3.757734 4.790573 12.279849 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475664 19 C 6.879453 5.299890 5.329997 14.275401 3.879333 20 C 6.873844 4.792517 5.348323 13.639328 3.858919 21 C 6.069474 2.209493 1.327974 12.272201 3.632992 22 C 2.321318 6.534519 8.006104 7.792880 4.860304 23 C 7.429575 5.449877 5.578768 14.555139 4.346201 24 C 2.464324 6.719725 8.613213 5.408966 5.582373 25 C 6.410665 1.326997 1.359042 11.707304 4.165105 26 C 3.758515 7.886082 9.663660 4.843253 6.870506 27 C 2.843568 6.531900 8.607848 4.844266 5.647389 28 C 4.896035 8.739069 10.581158 3.518721 7.970965 29 C 4.231805 7.534129 9.622496 3.519153 6.939858 30 C 5.092655 8.587710 10.568559 2.595976 8.008276 31 C 6.490161 9.715111 11.698864 1.164463 9.327043 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965013 2.748919 4.169773 9.481078 2.167970 34 H 4.083378 3.319408 3.931765 11.148609 2.198906 35 H 2.834523 5.340571 7.231348 9.378430 2.853091 36 H 4.090407 5.569820 7.054585 11.121584 2.787504 37 H 3.281783 6.433098 8.041820 10.193869 3.518955 38 H 3.804385 1.944914 4.082968 9.745381 1.947724 39 H 5.318677 3.594520 5.008613 11.588410 2.725621 40 H 7.606098 6.135688 5.888891 15.109447 4.740221 41 H 7.619147 5.363822 5.929440 14.055779 4.728850 42 H 6.424522 3.239012 2.155101 12.885650 4.038385 43 H 3.364558 7.402751 8.758349 7.761768 5.882624 44 H 7.113413 2.106052 2.154450 11.857354 5.001704 45 H 4.121530 8.291745 9.910208 5.643028 7.160336 46 H 2.464081 5.808321 7.969789 5.660706 4.872736 47 H 5.861478 9.679125 11.441316 3.501893 8.946954 48 H 4.859010 7.675290 9.825816 3.502745 7.265609 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485671 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641674 6.243597 4.770175 2.452353 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599701 7.087589 5.364857 3.598039 25 C 5.687542 3.498631 4.298127 6.632078 6.185597 26 C 6.197699 6.732819 8.383833 6.647977 4.749518 27 C 5.244573 5.856453 7.105612 5.411577 4.137581 28 C 7.391751 7.860450 9.489391 7.727579 5.999296 29 C 6.609785 7.121359 8.376467 6.688763 5.525990 30 C 7.576287 8.037577 9.493591 7.752333 6.331442 31 C 8.953248 9.359556 10.794253 9.062046 7.744554 32 H 1.093054 2.828982 2.647208 2.153725 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835257 4.261484 3.161384 35 H 2.176422 4.217087 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808723 3.776146 39 H 3.790207 3.890473 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137285 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527358 7.248200 5.805909 3.511820 44 H 6.536442 4.482616 5.100169 7.351241 7.021749 45 H 6.385414 6.905075 8.650129 6.956136 4.881153 46 H 4.593202 5.267359 6.265639 4.649335 3.730987 47 H 8.330525 8.757477 10.470706 8.703257 6.895213 48 H 7.070361 7.553473 8.624639 7.014643 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680202 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349340 6.860102 4.596991 5.043174 22 C 6.703667 7.352268 1.374909 8.055859 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310057 9.222531 25 C 4.976750 4.409012 7.281417 5.661531 5.154203 26 C 9.169058 9.211235 2.517380 10.538163 10.579149 27 C 8.159844 7.637157 2.491304 9.466307 9.011867 28 C 10.366898 10.208130 3.789852 11.729161 11.589719 29 C 9.482310 8.807147 3.773468 10.772346 10.172425 30 C 10.515298 10.034603 4.287129 11.843492 11.412734 31 C 11.862567 11.254016 5.718625 13.176760 12.623060 32 H 2.750758 3.874633 4.322242 3.984230 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899495 4.130249 4.832632 4.175478 5.124230 35 H 4.567130 3.870257 4.130319 5.588402 5.019102 36 H 3.366178 3.038909 5.372523 4.151983 3.878821 37 H 4.546292 4.662791 4.312955 5.511276 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247114 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831548 7.137087 4.447804 5.402791 43 H 7.625545 8.393950 2.219555 8.966024 9.645105 44 H 5.867116 4.968684 7.983330 6.452131 5.624480 45 H 9.291039 9.600902 2.749762 10.662098 10.942746 46 H 7.402961 6.683103 2.680868 8.664717 8.045988 47 H 11.295351 11.235678 4.663678 12.666243 12.616030 48 H 9.821158 8.888855 4.640152 11.057303 10.221766 21 22 23 24 25 21 C 0.000000 22 C 6.942734 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836350 2.544473 9.852144 0.000000 25 C 2.099059 7.726699 5.713988 7.953099 0.000000 26 C 8.876716 3.034226 11.155531 1.407283 9.064632 27 C 7.995480 3.787376 9.817115 1.406687 7.756005 28 C 9.906453 4.420628 12.263192 2.432125 9.878140 29 C 9.122194 4.971441 11.054106 2.432667 8.687439 30 C 10.024530 5.233592 12.224740 2.812991 9.712248 31 C 11.245465 6.641375 13.497776 4.244503 10.780809 32 H 4.989739 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879898 6.150219 4.676137 3.884314 34 H 2.655161 4.677624 5.114618 6.088789 4.152752 35 H 6.454983 4.890959 5.749530 4.940347 6.582182 36 H 6.207891 5.794538 4.342343 6.430371 6.652625 37 H 7.054446 4.629136 5.957718 5.384049 7.646902 38 H 3.702664 5.725515 5.153198 5.654754 3.170260 39 H 4.720786 7.343839 3.376441 7.484575 4.335140 40 H 5.111223 8.550012 2.165274 10.019550 6.411060 41 H 5.821392 9.491311 2.147063 9.899100 5.616543 42 H 1.080717 7.013839 5.213016 8.229978 3.157914 43 H 7.690363 1.079841 9.872656 2.951942 8.542358 44 H 3.143907 8.542664 6.316280 8.512571 1.081186 45 H 9.032377 2.736094 11.397316 2.167850 9.447479 46 H 7.399528 4.054871 8.917297 2.150396 7.055537 47 H 10.754690 5.078287 13.250945 3.414158 10.786036 48 H 9.444048 5.912725 11.207442 3.414952 8.782397 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831088 6.160891 8.101570 7.543123 8.420460 33 H 5.753348 4.990287 6.855474 6.226725 7.066738 34 H 7.116408 6.547896 8.334419 7.853191 8.667633 35 H 6.284002 4.731977 7.229179 5.923277 7.081140 36 H 7.729945 6.403645 8.794831 7.649827 8.766820 37 H 6.551947 5.579793 7.655583 6.838392 7.787379 38 H 6.978758 5.308796 7.831898 6.381746 7.578029 39 H 8.873773 7.091034 9.763076 8.168541 9.455589 40 H 11.188645 10.284693 12.428611 11.618269 12.633180 41 H 11.281221 9.558625 12.219707 10.642218 11.935442 42 H 9.202850 8.549859 10.313258 9.733164 10.561929 43 H 2.923609 4.331150 4.262912 5.333386 5.311924 44 H 9.621030 8.165594 10.321178 8.973569 10.029270 45 H 1.084370 3.408928 2.131768 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384698 3.255015 0.000000 34 H 10.028550 2.625237 1.778038 0.000000 35 H 8.326182 3.063767 4.291107 4.775166 0.000000 36 H 10.050561 2.500113 4.736715 4.549895 1.775377 37 H 9.101455 2.478064 4.869125 4.902294 1.773658 38 H 8.744327 4.050820 2.621766 3.475569 3.513419 39 H 10.606133 4.336673 4.556300 4.591764 3.576607 40 H 13.993290 4.506788 6.160200 4.655750 6.454448 41 H 13.083417 5.823207 6.625388 6.123269 5.582786 42 H 11.829351 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728935 5.468396 5.943134 44 H 10.999223 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864616 5.941621 7.128480 6.751260 46 H 4.603797 5.595692 4.522431 6.053620 3.868490 47 H 2.682015 8.978519 7.733559 9.166591 8.250320 48 H 2.681933 8.070178 6.724365 8.379016 6.134031 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949242 6.150749 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468355 7.229946 4.531261 5.380497 4.746117 43 H 6.824899 5.582398 6.726434 8.406798 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236890 45 H 8.041567 6.769470 7.498262 9.374950 11.223640 46 H 5.571412 4.960287 4.414188 6.080528 9.535834 47 H 9.781400 8.572708 8.856035 10.817458 13.327503 48 H 7.893288 7.246028 6.471655 8.144172 11.961403 41 42 43 44 45 41 H 0.000000 42 H 6.270405 0.000000 43 H 10.538094 7.690095 0.000000 44 H 5.901801 4.173888 9.359788 0.000000 45 H 11.716012 9.236426 2.258448 10.086005 0.000000 46 H 8.545655 8.016715 4.805358 7.441745 4.302783 47 H 13.268011 11.114322 4.709239 11.235035 2.453102 48 H 10.587974 10.143731 6.355132 8.950405 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690527 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3614690521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2102 129. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3097 357. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003203 -0.000002296 2 9 0.000000439 -0.000002767 -0.000000726 3 9 -0.000000057 0.000000783 -0.000000168 4 8 -0.000000256 0.000001465 0.000000610 5 7 -0.000000214 -0.000001265 0.000003164 6 7 0.000000139 -0.000000093 -0.000001464 7 7 -0.000000428 0.000000306 0.000003884 8 7 -0.000000417 -0.000001511 0.000005556 9 7 -0.000000404 0.000003371 -0.000000035 10 6 0.000000010 -0.000000065 0.000000095 11 6 0.000000260 -0.000000480 -0.000001758 12 6 0.000000061 -0.000001566 0.000001387 13 6 -0.000000001 0.000000160 0.000000036 14 6 0.000000208 0.000001063 -0.000003011 15 6 0.000000323 -0.000001058 -0.000001752 16 6 0.000000158 -0.000001197 -0.000000411 17 6 -0.000000266 0.000001743 0.000000348 18 6 0.000000299 -0.000001003 -0.000001572 19 6 0.000000179 -0.000001017 -0.000000486 20 6 -0.000000305 0.000001965 0.000000313 21 6 -0.000000248 -0.000002143 0.000004105 22 6 0.000000561 -0.000002707 -0.000001995 23 6 -0.000000071 0.000000569 -0.000000090 24 6 0.000000154 -0.000000082 -0.000001265 25 6 -0.000000652 0.000000047 0.000005456 26 6 0.000000358 -0.000000933 -0.000001477 27 6 -0.000000119 0.000001711 -0.000000750 28 6 0.000000167 -0.000000016 -0.000001301 29 6 -0.000000153 0.000002601 -0.000000323 30 6 -0.000000121 0.000001722 -0.000000613 31 6 -0.000000494 0.000002558 -0.000000190 32 1 0.000000452 -0.000001556 -0.000002213 33 1 0.000000039 -0.000001568 0.000001498 34 1 0.000000239 -0.000002764 0.000000970 35 1 0.000000017 0.000002146 -0.000002598 36 1 0.000000165 0.000001456 -0.000003063 37 1 0.000000398 0.000000700 -0.000004304 38 1 -0.000000415 0.000001569 0.000001874 39 1 -0.000000427 0.000002817 0.000000674 40 1 0.000000364 -0.000002108 -0.000000798 41 1 -0.000000474 0.000003211 0.000000571 42 1 0.000000030 -0.000003473 0.000003680 43 1 0.000000723 -0.000003649 -0.000002233 44 1 -0.000000850 0.000001012 0.000006407 45 1 0.000000498 -0.000002265 -0.000001882 46 1 -0.000000252 0.000002310 -0.000000557 47 1 0.000000214 -0.000000695 -0.000001329 48 1 -0.000000516 0.000003897 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000069 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 Trust test= 0.00D+00 RLast= 6.21D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00240 0.00285 0.00375 0.00526 Eigenvalues --- 0.00717 0.00966 0.01403 0.01437 0.01493 Eigenvalues --- 0.01727 0.01752 0.01903 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02131 Eigenvalues --- 0.02137 0.02147 0.02162 0.02176 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02277 0.02401 Eigenvalues --- 0.02445 0.02600 0.02922 0.03759 0.04675 Eigenvalues --- 0.04715 0.04855 0.05389 0.05502 0.05589 Eigenvalues --- 0.05621 0.05834 0.05908 0.06546 0.07247 Eigenvalues --- 0.07934 0.08336 0.08374 0.09407 0.12540 Eigenvalues --- 0.13777 0.14601 0.15443 0.15986 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16035 0.16055 0.16139 0.16408 0.17146 Eigenvalues --- 0.17909 0.18764 0.19241 0.20270 0.21959 Eigenvalues --- 0.22456 0.22708 0.22840 0.23897 0.23961 Eigenvalues --- 0.24301 0.24550 0.24861 0.24888 0.25000 Eigenvalues --- 0.25096 0.25517 0.25757 0.26157 0.26327 Eigenvalues --- 0.27409 0.28165 0.28872 0.29012 0.29905 Eigenvalues --- 0.31215 0.32050 0.33663 0.34309 0.34438 Eigenvalues --- 0.34543 0.34664 0.34707 0.34845 0.35118 Eigenvalues --- 0.35310 0.35434 0.35459 0.35535 0.35613 Eigenvalues --- 0.35661 0.35677 0.35786 0.35930 0.36105 Eigenvalues --- 0.36393 0.40692 0.41064 0.41487 0.41757 Eigenvalues --- 0.42086 0.42662 0.43885 0.44229 0.45290 Eigenvalues --- 0.45642 0.46164 0.46265 0.46925 0.47089 Eigenvalues --- 0.47206 0.48103 0.48793 0.49512 0.50547 Eigenvalues --- 0.51185 0.52811 0.53658 0.55048 0.59477 Eigenvalues --- 0.62186 0.63342 1.25500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.32526319D-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: 0.05555 0.94445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 0.00000 -0.00000 0.00000 -0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 0.00000 0.00000 2.67547 R6 1.84888 0.00000 0.00000 -0.00000 0.00000 1.84888 R7 2.57532 0.00000 -0.00000 0.00000 -0.00000 2.57532 R8 2.75614 0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 -0.00000 0.00000 -0.00000 0.00000 2.45650 R11 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 -0.00000 -0.00000 0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 0.00000 0.00000 0.00000 2.50951 R14 2.56822 -0.00000 0.00000 -0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90997 -0.00000 -0.00000 0.00000 0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 0.00000 -0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 0.00000 -0.00000 0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 -0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 -0.00000 -0.00000 0.00000 0.00000 2.06110 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 -0.00000 -0.00000 2.06594 R29 2.62244 -0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 -0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 0.00000 0.00000 -0.00000 -0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 0.00000 2.78602 R34 2.62594 -0.00000 -0.00000 0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65938 0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 0.00000 0.00000 -0.00000 0.00000 2.65825 R42 2.04315 -0.00000 0.00000 0.00000 0.00000 2.04315 R43 2.62212 -0.00000 -0.00000 0.00000 -0.00000 2.62212 R44 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R45 2.62407 -0.00000 -0.00000 0.00000 0.00000 2.62407 R46 2.04683 0.00000 0.00000 -0.00000 0.00000 2.04683 R47 2.65828 -0.00000 -0.00000 0.00000 0.00000 2.65828 R48 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R49 2.65585 -0.00000 -0.00000 0.00000 0.00000 2.65585 R50 2.04942 -0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70517 -0.00000 -0.00000 0.00000 0.00000 2.70517 A1 1.55784 0.00000 0.00000 -0.00000 -0.00000 1.55784 A2 1.87579 -0.00000 -0.00000 0.00000 0.00000 1.87579 A3 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 -0.00000 0.00000 0.00000 1.90661 A5 2.27521 0.00000 -0.00000 0.00000 -0.00000 2.27521 A6 1.96270 0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 -0.00000 0.00000 -0.00000 -0.00000 1.79282 A8 1.79302 0.00000 -0.00000 -0.00000 -0.00000 1.79302 A9 1.87057 -0.00000 -0.00000 0.00000 -0.00000 1.87057 A10 1.90410 -0.00000 -0.00000 0.00000 0.00000 1.90410 A11 1.93054 0.00000 -0.00000 0.00000 -0.00000 1.93054 A12 1.91937 0.00000 0.00000 -0.00000 0.00000 1.91937 A13 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A15 1.94544 -0.00000 0.00000 -0.00000 0.00000 1.94544 A16 1.97963 0.00000 -0.00000 0.00000 0.00000 1.97963 A17 1.85178 0.00000 0.00000 -0.00000 0.00000 1.85178 A18 1.91831 -0.00000 -0.00000 0.00000 -0.00000 1.91831 A19 1.89504 0.00000 0.00000 -0.00000 -0.00000 1.89504 A20 1.86911 -0.00000 -0.00000 0.00000 -0.00000 1.86911 A21 1.95459 -0.00000 -0.00000 0.00000 -0.00000 1.95459 A22 1.88922 0.00000 0.00000 -0.00000 0.00000 1.88922 A23 1.87314 0.00000 -0.00000 0.00000 0.00000 1.87314 A24 1.89705 0.00000 -0.00000 0.00000 0.00000 1.89705 A25 1.94223 0.00000 0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A27 2.14568 0.00000 0.00000 -0.00000 -0.00000 2.14568 A28 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A29 2.02764 -0.00000 -0.00000 0.00000 0.00000 2.02764 A30 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A31 1.93232 -0.00000 0.00000 -0.00000 0.00000 1.93232 A32 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A33 1.89911 0.00000 -0.00000 0.00000 0.00000 1.89911 A34 1.89562 0.00000 -0.00000 0.00000 0.00000 1.89562 A35 1.88954 0.00000 -0.00000 0.00000 0.00000 1.88954 A36 1.97866 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0.00000 -3.14060 D115 3.14009 -0.00000 -0.00000 0.00000 0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D119 3.13949 -0.00000 -0.00000 0.00000 -0.00000 3.13949 D120 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 -0.00000 0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.703825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780904 2.572255 2 9 0 -3.577341 -1.136290 1.744335 3 9 0 -7.049907 -1.127335 -1.418445 4 8 0 -0.882374 0.272411 -1.281075 5 7 0 -2.120720 2.064545 0.710575 6 7 0 1.551157 -1.021296 0.240924 7 7 0 -1.798170 2.770308 -0.409728 8 7 0 -3.446306 3.818319 0.732292 9 7 0 8.666433 1.000848 -1.655620 10 6 0 -1.573274 -0.218154 -0.146843 11 6 0 -0.893378 -1.576329 0.259439 12 6 0 -1.441650 0.809755 1.013141 13 6 0 -3.058381 -0.467105 -0.481314 14 6 0 -0.817609 -2.547495 -0.933188 15 6 0 0.479495 -1.402479 0.870239 16 6 0 -3.987397 -0.909378 0.465894 17 6 0 -3.547801 -0.261046 -1.777301 18 6 0 2.665541 -0.992949 1.062997 19 6 0 -5.327072 -1.138789 0.185799 20 6 0 -4.884927 -0.477238 -2.110790 21 6 0 -3.103646 2.705994 1.371692 22 6 0 2.425694 -1.374096 2.362064 23 6 0 -5.752339 -0.912702 -1.117655 24 6 0 3.960456 -0.571714 0.497920 25 6 0 -2.624337 3.807031 -0.349943 26 6 0 5.141001 -0.581904 1.263854 27 6 0 4.030842 -0.145587 -0.840823 28 6 0 6.350711 -0.179074 0.716427 29 6 0 5.235852 0.259206 -1.399659 30 6 0 6.407334 0.245866 -0.623359 31 6 0 7.653049 0.662063 -1.192747 32 1 0 -1.533317 -2.017704 1.027836 33 1 0 -0.382976 1.023825 1.172541 34 1 0 -1.872127 0.422254 1.935404 35 1 0 -0.168152 -2.145879 -1.711975 36 1 0 -1.810497 -2.718532 -1.355980 37 1 0 -0.414825 -3.509272 -0.604648 38 1 0 -1.071421 1.229966 -1.348808 39 1 0 -2.850924 0.070899 -2.537045 40 1 0 -6.007320 -1.479795 0.956423 41 1 0 -5.251095 -0.314234 -3.117772 42 1 0 -3.525311 2.337390 2.295963 43 1 0 3.115134 -1.436373 3.190829 44 1 0 -2.626062 4.575626 -1.110353 45 1 0 5.121381 -0.910125 2.297170 46 1 0 3.125354 -0.135556 -1.435103 47 1 0 7.252949 -0.192532 1.317789 48 1 0 5.276249 0.586374 -2.432851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666215 4.289567 6.325870 0.000000 5 N 5.154878 3.665481 6.246416 2.951595 0.000000 6 N 2.575329 5.345555 8.760311 3.148369 4.819301 7 N 6.014029 4.802806 6.617391 2.799539 1.362798 8 N 7.242947 5.058612 6.486225 4.816728 2.198494 9 N 9.384427 12.885537 15.861550 9.583873 11.094729 10 C 3.911109 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098742 6.396854 2.406479 3.868572 12 C 3.742403 2.980422 6.412291 2.421766 1.458485 13 C 5.065380 2.381311 4.152879 2.433415 2.951111 14 C 3.921236 4.095943 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753624 3.519740 17 C 6.310070 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690410 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452286 4.123847 2.364130 4.155818 4.696977 21 C 6.043955 3.889268 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189100 5.934774 23 C 7.538367 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660984 11.189694 5.227845 6.631424 25 C 7.158390 5.452582 6.713817 4.049072 2.101093 26 C 4.723447 8.749154 12.494418 6.594510 7.748704 27 C 4.999807 8.096233 11.139142 4.950580 6.718128 28 C 6.101270 10.026917 13.602700 7.517404 8.763504 29 C 6.319729 9.460681 12.363767 6.119389 7.863300 30 C 6.794940 10.354229 13.550468 7.319367 8.821263 31 C 8.222378 11.746582 14.813163 8.544769 10.055653 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337723 3.898335 7.469182 2.614241 2.077562 34 H 3.493805 2.318043 6.360734 3.368650 2.063764 35 H 4.399549 4.958620 6.962913 2.558107 5.235355 36 H 4.789183 3.903482 5.476059 3.132532 5.219646 37 H 3.803775 4.598942 7.096492 3.870048 5.975560 38 H 5.273279 4.631019 6.426820 0.978386 2.457359 39 H 6.526797 4.507239 4.507604 2.343770 3.880059 40 H 6.967586 2.577517 2.617483 5.860178 5.265780 41 H 8.408589 5.207428 2.604721 4.775283 5.487630 42 H 5.952449 3.517592 6.182550 4.903515 2.135597 43 H 2.455796 6.853584 11.165526 6.236821 6.769213 44 H 8.090553 6.456017 7.224201 4.646209 3.142719 45 H 4.452412 8.719206 12.727657 7.088533 7.988365 46 H 4.933949 7.485747 10.223495 4.031383 6.079940 47 H 6.797643 10.879697 14.592208 8.552996 9.660682 48 H 7.142750 9.939945 12.485990 6.273260 8.171981 6 7 8 9 10 6 N 0.000000 7 N 5.100745 0.000000 8 N 6.974092 2.262496 0.000000 9 N 7.636301 10.686026 12.663282 0.000000 10 C 3.249225 3.008420 4.535884 10.421802 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592486 2.448557 3.626153 10.456201 1.555469 13 C 4.698574 3.474780 4.470815 11.874559 1.542528 14 C 3.052684 5.432729 7.085723 10.151833 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544251 4.370299 4.766012 12.971862 2.584807 17 C 5.536296 3.757734 4.790573 12.279849 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475665 19 C 6.879453 5.299890 5.329997 14.275400 3.879333 20 C 6.873844 4.792518 5.348323 13.639328 3.858919 21 C 6.069474 2.209493 1.327974 12.272200 3.632992 22 C 2.321318 6.534519 8.006104 7.792880 4.860304 23 C 7.429575 5.449878 5.578768 14.555139 4.346201 24 C 2.464324 6.719725 8.613213 5.408966 5.582372 25 C 6.410664 1.326997 1.359042 11.707303 4.165105 26 C 3.758515 7.886083 9.663662 4.843253 6.870507 27 C 2.843568 6.531897 8.607845 4.844266 5.647388 28 C 4.896035 8.739070 10.581159 3.518721 7.970965 29 C 4.231805 7.534127 9.622493 3.519153 6.939857 30 C 5.092655 8.587709 10.568558 2.595976 8.008276 31 C 6.490161 9.715110 11.698863 1.164463 9.327042 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965013 2.748919 4.169773 9.481077 2.167970 34 H 4.083378 3.319408 3.931765 11.148609 2.198906 35 H 2.834523 5.340571 7.231348 9.378430 2.853091 36 H 4.090407 5.569821 7.054585 11.121585 2.787504 37 H 3.281783 6.433098 8.041820 10.193870 3.518955 38 H 3.804385 1.944913 4.082968 9.745380 1.947724 39 H 5.318676 3.594520 5.008613 11.588409 2.725621 40 H 7.606098 6.135689 5.888891 15.109447 4.740221 41 H 7.619147 5.363822 5.929440 14.055778 4.728850 42 H 6.424522 3.239012 2.155101 12.885650 4.038385 43 H 3.364558 7.402752 8.758349 7.761768 5.882625 44 H 7.113413 2.106052 2.154450 11.857352 5.001704 45 H 4.121530 8.291748 9.910211 5.643028 7.160337 46 H 2.464081 5.808316 7.969784 5.660706 4.872734 47 H 5.861478 9.679127 11.441319 3.501893 8.946955 48 H 4.859010 7.675285 9.825811 3.502745 7.265608 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485671 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641674 6.243597 4.770175 2.452353 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599701 7.087588 5.364857 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197699 6.732820 8.383833 6.647976 4.749518 27 C 5.244573 5.856452 7.105611 5.411578 4.137581 28 C 7.391751 7.860451 9.489391 7.727578 5.999296 29 C 6.609785 7.121357 8.376466 6.688764 5.525990 30 C 7.576287 8.037577 9.493591 7.752333 6.331442 31 C 8.953248 9.359556 10.794252 9.062046 7.744554 32 H 1.093054 2.828982 2.647208 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835257 4.261484 3.161385 35 H 2.176422 4.217087 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808724 3.776146 39 H 3.790207 3.890473 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137285 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527359 7.248200 5.805909 3.511820 44 H 6.536442 4.482616 5.100169 7.351241 7.021749 45 H 6.385414 6.905077 8.650130 6.956134 4.881153 46 H 4.593202 5.267355 6.265638 4.649337 3.730987 47 H 8.330525 8.757479 10.470706 8.703256 6.895213 48 H 7.070361 7.553471 8.624637 7.014644 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349340 6.860102 4.596991 5.043174 22 C 6.703667 7.352269 1.374909 8.055860 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310057 9.222531 25 C 4.976750 4.409012 7.281417 5.661531 5.154203 26 C 9.169059 9.211235 2.517380 10.538163 10.579149 27 C 8.159843 7.637156 2.491304 9.466307 9.011867 28 C 10.366898 10.208130 3.789852 11.729161 11.589720 29 C 9.482310 8.807146 3.773468 10.772345 10.172424 30 C 10.515298 10.034603 4.287129 11.843491 11.412733 31 C 11.862567 11.254015 5.718625 13.176759 12.623060 32 H 2.750758 3.874633 4.322242 3.984230 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899495 4.130249 4.832632 4.175478 5.124230 35 H 4.567130 3.870257 4.130318 5.588402 5.019102 36 H 3.366178 3.038909 5.372523 4.151983 3.878821 37 H 4.546292 4.662791 4.312954 5.511276 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831548 7.137087 4.447804 5.402791 43 H 7.625545 8.393950 2.219555 8.966025 9.645106 44 H 5.867116 4.968684 7.983329 6.452132 5.624480 45 H 9.291039 9.600903 2.749762 10.662099 10.942746 46 H 7.402960 6.683101 2.680868 8.664716 8.045986 47 H 11.295352 11.235678 4.663678 12.666244 12.616031 48 H 9.821157 8.888854 4.640152 11.057302 10.221765 21 22 23 24 25 21 C 0.000000 22 C 6.942735 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836350 2.544473 9.852144 0.000000 25 C 2.099059 7.726699 5.713988 7.953099 0.000000 26 C 8.876718 3.034227 11.155531 1.407283 9.064634 27 C 7.995477 3.787376 9.817115 1.406687 7.756002 28 C 9.906455 4.420629 12.263192 2.432125 9.878141 29 C 9.122192 4.971441 11.054105 2.432667 8.687436 30 C 10.024530 5.233592 12.224740 2.812991 9.712247 31 C 11.245465 6.641375 13.497776 4.244503 10.780807 32 H 4.989739 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879899 6.150219 4.676137 3.884314 34 H 2.655161 4.677625 5.114618 6.088789 4.152752 35 H 6.454982 4.890958 5.749530 4.940347 6.582182 36 H 6.207891 5.794538 4.342342 6.430371 6.652625 37 H 7.054446 4.629136 5.957718 5.384049 7.646902 38 H 3.702664 5.725515 5.153198 5.654754 3.170259 39 H 4.720786 7.343839 3.376441 7.484575 4.335140 40 H 5.111223 8.550012 2.165274 10.019550 6.411060 41 H 5.821392 9.491311 2.147063 9.899100 5.616543 42 H 1.080717 7.013840 5.213016 8.229978 3.157914 43 H 7.690364 1.079841 9.872656 2.951942 8.542358 44 H 3.143907 8.542664 6.316281 8.512571 1.081186 45 H 9.032381 2.736094 11.397317 2.167850 9.447483 46 H 7.399523 4.054871 8.917296 2.150396 7.055531 47 H 10.754693 5.078287 13.250945 3.414158 10.786038 48 H 9.444044 5.912725 11.207441 3.414952 8.782392 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831087 6.160891 8.101570 7.543123 8.420460 33 H 5.753349 4.990286 6.855475 6.226723 7.066738 34 H 7.116410 6.547895 8.334420 7.853190 8.667633 35 H 6.284001 4.731978 7.229178 5.923278 7.081140 36 H 7.729944 6.403646 8.794830 7.649828 8.766820 37 H 6.551945 5.579795 7.655582 6.838393 7.787379 38 H 6.978759 5.308794 7.831898 6.381744 7.578028 39 H 8.873774 7.091033 9.763076 8.168540 9.455588 40 H 11.188645 10.284692 12.428611 11.618268 12.633180 41 H 11.281221 9.558624 12.219707 10.642218 11.935442 42 H 9.202853 8.549857 10.313260 9.733162 10.561929 43 H 2.923609 4.331150 4.262912 5.333386 5.311924 44 H 9.621032 8.165591 10.321179 8.973565 10.029269 45 H 1.084370 3.408929 2.131768 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384697 3.255015 0.000000 34 H 10.028550 2.625237 1.778038 0.000000 35 H 8.326182 3.063767 4.291108 4.775166 0.000000 36 H 10.050561 2.500113 4.736715 4.549895 1.775377 37 H 9.101455 2.478064 4.869125 4.902294 1.773658 38 H 8.744327 4.050820 2.621766 3.475569 3.513419 39 H 10.606133 4.336673 4.556300 4.591764 3.576607 40 H 13.993289 4.506788 6.160200 4.655750 6.454448 41 H 13.083417 5.823207 6.625388 6.123269 5.582786 42 H 11.829351 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728936 5.468397 5.943134 44 H 10.999222 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864616 5.941624 7.128483 6.751258 46 H 4.603797 5.595692 4.522428 6.053618 3.868493 47 H 2.682015 8.978519 7.733561 9.166593 8.250319 48 H 2.681933 8.070178 6.724362 8.379014 6.134033 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949242 6.150749 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468355 7.229946 4.531260 5.380497 4.746117 43 H 6.824899 5.582397 6.726434 8.406798 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236890 45 H 8.041566 6.769468 7.498263 9.374951 11.223640 46 H 5.571414 4.960291 4.414184 6.080527 9.535833 47 H 9.781399 8.572706 8.856036 10.817458 13.327504 48 H 7.893290 7.246031 6.471652 8.144170 11.961403 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538094 7.690096 0.000000 44 H 5.901801 4.173888 9.359788 0.000000 45 H 11.716012 9.236430 2.258448 10.086008 0.000000 46 H 8.545654 8.016711 4.805358 7.441740 4.302783 47 H 13.268011 11.114325 4.709239 11.235037 2.453102 48 H 10.587973 10.143727 6.355132 8.950400 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690527 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3614709838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3404 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003209 -0.000002253 2 9 0.000000429 -0.000002772 -0.000000775 3 9 -0.000000106 0.000000772 -0.000000175 4 8 -0.000000272 0.000001511 0.000000615 5 7 -0.000000203 -0.000001192 0.000003066 6 7 0.000000234 -0.000000104 -0.000001403 7 7 -0.000000527 0.000000195 0.000004054 8 7 -0.000000510 -0.000001390 0.000005608 9 7 -0.000000495 0.000003328 0.000000021 10 6 -0.000000013 -0.000000042 0.000000111 11 6 0.000000249 -0.000000484 -0.000001761 12 6 0.000000012 -0.000001469 0.000001387 13 6 -0.000000046 0.000000145 -0.000000004 14 6 0.000000207 0.000001061 -0.000003018 15 6 0.000000347 -0.000001060 -0.000001779 16 6 0.000000239 -0.000001188 -0.000000374 17 6 -0.000000254 0.000001744 0.000000391 18 6 0.000000302 -0.000000977 -0.000001632 19 6 0.000000187 -0.000001037 -0.000000448 20 6 -0.000000270 0.000001985 0.000000300 21 6 -0.000000084 -0.000002339 0.000004085 22 6 0.000000593 -0.000002671 -0.000002074 23 6 -0.000000050 0.000000584 -0.000000127 24 6 0.000000171 -0.000000074 -0.000001254 25 6 -0.000000562 0.000000037 0.000005358 26 6 0.000000152 -0.000000852 -0.000001482 27 6 -0.000000152 0.000001558 -0.000000637 28 6 0.000000095 -0.000000047 -0.000000896 29 6 -0.000000480 0.000002484 -0.000000539 30 6 -0.000000251 0.000001682 -0.000000582 31 6 0.000000062 0.000002748 -0.000000451 32 1 0.000000449 -0.000001562 -0.000002211 33 1 0.000000026 -0.000001584 0.000001494 34 1 0.000000255 -0.000002773 0.000000959 35 1 0.000000020 0.000002151 -0.000002599 36 1 0.000000163 0.000001458 -0.000003063 37 1 0.000000402 0.000000692 -0.000004305 38 1 -0.000000402 0.000001536 0.000001869 39 1 -0.000000443 0.000002816 0.000000681 40 1 0.000000353 -0.000002118 -0.000000791 41 1 -0.000000479 0.000003213 0.000000578 42 1 0.000000017 -0.000003461 0.000003692 43 1 0.000000709 -0.000003652 -0.000002232 44 1 -0.000000867 0.000001043 0.000006401 45 1 0.000000510 -0.000002182 -0.000001899 46 1 -0.000000193 0.000002258 -0.000000572 47 1 0.000000276 -0.000000619 -0.000001313 48 1 -0.000000454 0.000003856 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006401 RMS 0.000001748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000056 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= 1.36D-12 DEPred=-3.70D-12 R=-3.68D-01 Trust test=-3.68D-01 RLast= 5.84D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00007 0.00223 0.00264 0.00456 0.00544 Eigenvalues --- 0.00721 0.00969 0.01393 0.01416 0.01478 Eigenvalues --- 0.01745 0.01777 0.01902 0.02005 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02131 Eigenvalues --- 0.02132 0.02150 0.02162 0.02168 0.02190 Eigenvalues --- 0.02203 0.02227 0.02236 0.02281 0.02406 Eigenvalues --- 0.02446 0.02670 0.02961 0.03762 0.04765 Eigenvalues --- 0.04875 0.05071 0.05403 0.05508 0.05622 Eigenvalues --- 0.05736 0.05850 0.05928 0.06606 0.07279 Eigenvalues --- 0.07906 0.08380 0.08509 0.09414 0.12647 Eigenvalues --- 0.14645 0.14931 0.15751 0.15981 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16007 0.16022 Eigenvalues --- 0.16036 0.16071 0.16138 0.16618 0.17178 Eigenvalues --- 0.17909 0.18927 0.19631 0.20642 0.22011 Eigenvalues --- 0.22449 0.22753 0.23032 0.23974 0.24029 Eigenvalues --- 0.24315 0.24777 0.24886 0.24943 0.25028 Eigenvalues --- 0.25110 0.25532 0.25767 0.26224 0.26460 Eigenvalues --- 0.27460 0.28160 0.28901 0.29373 0.30761 Eigenvalues --- 0.31909 0.32739 0.34056 0.34421 0.34543 Eigenvalues --- 0.34633 0.34721 0.34857 0.34955 0.35129 Eigenvalues --- 0.35433 0.35452 0.35492 0.35538 0.35625 Eigenvalues --- 0.35674 0.35721 0.35921 0.36043 0.36196 Eigenvalues --- 0.38381 0.40887 0.41176 0.41740 0.41807 Eigenvalues --- 0.42081 0.42942 0.44069 0.44733 0.45548 Eigenvalues --- 0.46030 0.46245 0.46546 0.47076 0.47107 Eigenvalues --- 0.48088 0.48320 0.49172 0.50937 0.51218 Eigenvalues --- 0.51454 0.53687 0.54543 0.55857 0.60028 Eigenvalues --- 0.62483 0.65026 1.25800 Eigenvalue 1 is 6.59D-05 Eigenvector: D92 D91 D90 D89 D65 1 -0.46746 -0.46379 -0.44760 -0.44393 -0.13064 D63 D67 D14 D15 D13 1 -0.12762 -0.12622 -0.11825 -0.11540 -0.10425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.87867792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59186 0.40814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 -0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 -0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 0.00000 -0.00000 0.00000 0.00000 2.54954 R5 2.67547 -0.00000 -0.00000 -0.00000 -0.00000 2.67547 R6 1.84888 -0.00000 -0.00000 -0.00000 -0.00000 1.84888 R7 2.57532 -0.00000 0.00000 -0.00000 -0.00000 2.57532 R8 2.75614 -0.00000 0.00000 -0.00000 -0.00000 2.75614 R9 2.54565 -0.00000 0.00000 -0.00000 -0.00000 2.54565 R10 2.45650 0.00000 -0.00000 0.00000 -0.00000 2.45650 R11 2.61743 -0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 0.00000 2.50766 R13 2.50951 0.00000 -0.00000 0.00000 0.00000 2.50951 R14 2.56822 0.00000 -0.00000 0.00000 0.00000 2.56822 R15 2.20052 -0.00000 0.00000 -0.00000 -0.00000 2.20052 R16 2.97112 0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90997 0.00000 -0.00000 -0.00000 -0.00000 2.90997 R20 2.85848 0.00000 -0.00000 0.00000 0.00000 2.85848 R21 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R22 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 -0.00000 -0.00000 -0.00000 -0.00000 2.64283 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06110 0.00000 -0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R30 2.63606 -0.00000 -0.00000 0.00000 -0.00000 2.63606 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59820 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D118 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D119 3.13949 0.00000 0.00000 -0.00000 -0.00000 3.13949 D120 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D121 0.00071 0.00000 -0.00000 -0.00000 -0.00000 0.00071 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D124 -0.00058 0.00000 0.00000 -0.00000 -0.00000 -0.00058 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=-1.110932D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7666 -DE/DX = 0.0 ! ! R2 R(1,22) 1.724 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3616 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3492 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4158 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3471 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2999 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.328 -DE/DX = 0.0 ! ! R14 R(8,25) 1.359 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5126 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0931 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3985 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3949 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3887 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2578 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4748 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3904 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.241 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3599 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4546 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7211 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7324 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.176 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0969 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6121 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9719 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4481 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4767 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4658 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4245 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0993 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9111 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5778 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0922 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9895 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2446 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3231 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6932 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2815 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.233 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9382 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8863 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1751 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4922 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7137 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8897 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.811 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6108 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2625 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3687 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6902 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9052 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.246 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9155 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8385 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2341 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9919 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7726 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5038 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0142 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.482 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2496 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9838 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7667 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4491 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5109 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.04 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5377 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8205 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6407 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4133 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.554 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0325 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5274 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4195 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0531 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7447 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6878 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5675 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.766 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6472 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5863 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9659 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3747 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.659 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9799 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8908 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1293 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9039 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1984 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8976 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8863 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2431 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8706 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6964 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1117 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1919 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9881 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9821 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3824 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3279 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1934 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7037 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3466 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.312 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.4058 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9096 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1225 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.6077 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1978 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0178 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.1931 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.0014 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.217 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1514 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8052 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0557 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2905 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4585 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2773 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3106 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6055 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3632 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.888 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3468 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9842 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4524 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8043 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0868 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.606 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1083 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5555 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.8628 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.4229 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9072 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4001 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1144 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7709 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7716 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1027 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9501 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5075 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8236 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.029 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5714 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0975 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7373 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.5207 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3969 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3451 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8355 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4225 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6516 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9685 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5122 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9866 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3934 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8496 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8281 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5519 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3977 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9308 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0745 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.597 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3071 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3644 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0806 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9756 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6726 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2712 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9957 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4324 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3263 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8391 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1694 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1059 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8856 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.062 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9858 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5025 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4213 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0143 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9002 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8945 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0085 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.9542 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.0776 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.1407 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.8274 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9859 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0984 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0055 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9101 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9659 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1191 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1091 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8059 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8505 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3743 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.118 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6572 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8809 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0241 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0883 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9933 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0692 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9593 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7098 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1803 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0103 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9433 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9141 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0112 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9837 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8793 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0932 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0404 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9871 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9942 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763624 -1.780904 2.572255 2 9 0 -3.577341 -1.136290 1.744335 3 9 0 -7.049907 -1.127335 -1.418445 4 8 0 -0.882374 0.272411 -1.281075 5 7 0 -2.120720 2.064545 0.710575 6 7 0 1.551157 -1.021296 0.240924 7 7 0 -1.798170 2.770308 -0.409728 8 7 0 -3.446306 3.818319 0.732292 9 7 0 8.666433 1.000848 -1.655620 10 6 0 -1.573274 -0.218154 -0.146843 11 6 0 -0.893378 -1.576329 0.259439 12 6 0 -1.441650 0.809755 1.013141 13 6 0 -3.058381 -0.467105 -0.481314 14 6 0 -0.817609 -2.547495 -0.933188 15 6 0 0.479495 -1.402479 0.870239 16 6 0 -3.987397 -0.909378 0.465894 17 6 0 -3.547801 -0.261046 -1.777301 18 6 0 2.665541 -0.992949 1.062997 19 6 0 -5.327072 -1.138789 0.185799 20 6 0 -4.884927 -0.477238 -2.110790 21 6 0 -3.103646 2.705994 1.371692 22 6 0 2.425694 -1.374096 2.362064 23 6 0 -5.752339 -0.912702 -1.117655 24 6 0 3.960456 -0.571714 0.497920 25 6 0 -2.624337 3.807031 -0.349943 26 6 0 5.141001 -0.581904 1.263854 27 6 0 4.030842 -0.145587 -0.840823 28 6 0 6.350711 -0.179074 0.716427 29 6 0 5.235852 0.259206 -1.399659 30 6 0 6.407334 0.245866 -0.623359 31 6 0 7.653049 0.662063 -1.192747 32 1 0 -1.533317 -2.017704 1.027836 33 1 0 -0.382976 1.023825 1.172541 34 1 0 -1.872127 0.422254 1.935404 35 1 0 -0.168152 -2.145879 -1.711975 36 1 0 -1.810497 -2.718532 -1.355980 37 1 0 -0.414825 -3.509272 -0.604648 38 1 0 -1.071421 1.229966 -1.348808 39 1 0 -2.850924 0.070899 -2.537045 40 1 0 -6.007320 -1.479795 0.956423 41 1 0 -5.251095 -0.314234 -3.117772 42 1 0 -3.525311 2.337390 2.295963 43 1 0 3.115134 -1.436373 3.190829 44 1 0 -2.626062 4.575626 -1.110353 45 1 0 5.121381 -0.910125 2.297170 46 1 0 3.125354 -0.135556 -1.435103 47 1 0 7.252949 -0.192532 1.317789 48 1 0 5.276249 0.586374 -2.432851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666215 4.289567 6.325870 0.000000 5 N 5.154878 3.665481 6.246416 2.951595 0.000000 6 N 2.575329 5.345555 8.760311 3.148369 4.819301 7 N 6.014029 4.802806 6.617391 2.799539 1.362798 8 N 7.242947 5.058612 6.486225 4.816728 2.198494 9 N 9.384427 12.885537 15.861550 9.583873 11.094729 10 C 3.911109 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098742 6.396854 2.406479 3.868572 12 C 3.742403 2.980422 6.412291 2.421766 1.458485 13 C 5.065380 2.381311 4.152879 2.433415 2.951111 14 C 3.921236 4.095943 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753624 3.519740 17 C 6.310070 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690410 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452286 4.123847 2.364130 4.155818 4.696977 21 C 6.043955 3.889268 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189100 5.934774 23 C 7.538367 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660984 11.189694 5.227845 6.631424 25 C 7.158390 5.452582 6.713817 4.049072 2.101093 26 C 4.723447 8.749154 12.494418 6.594510 7.748704 27 C 4.999807 8.096233 11.139142 4.950580 6.718128 28 C 6.101270 10.026917 13.602700 7.517404 8.763504 29 C 6.319729 9.460681 12.363767 6.119389 7.863300 30 C 6.794940 10.354229 13.550468 7.319367 8.821263 31 C 8.222378 11.746582 14.813163 8.544769 10.055653 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337723 3.898335 7.469182 2.614241 2.077562 34 H 3.493805 2.318043 6.360734 3.368650 2.063764 35 H 4.399549 4.958620 6.962913 2.558107 5.235355 36 H 4.789183 3.903482 5.476059 3.132532 5.219646 37 H 3.803775 4.598942 7.096492 3.870048 5.975560 38 H 5.273279 4.631019 6.426820 0.978386 2.457359 39 H 6.526797 4.507239 4.507604 2.343770 3.880059 40 H 6.967586 2.577517 2.617483 5.860178 5.265780 41 H 8.408589 5.207428 2.604721 4.775283 5.487630 42 H 5.952449 3.517592 6.182550 4.903515 2.135597 43 H 2.455796 6.853584 11.165526 6.236821 6.769213 44 H 8.090553 6.456017 7.224201 4.646209 3.142719 45 H 4.452412 8.719206 12.727657 7.088533 7.988365 46 H 4.933949 7.485747 10.223495 4.031383 6.079940 47 H 6.797643 10.879697 14.592208 8.552996 9.660682 48 H 7.142750 9.939945 12.485990 6.273260 8.171981 6 7 8 9 10 6 N 0.000000 7 N 5.100745 0.000000 8 N 6.974092 2.262496 0.000000 9 N 7.636301 10.686026 12.663282 0.000000 10 C 3.249225 3.008420 4.535884 10.421802 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592486 2.448557 3.626153 10.456201 1.555469 13 C 4.698574 3.474780 4.470815 11.874559 1.542528 14 C 3.052684 5.432729 7.085723 10.151833 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544251 4.370299 4.766012 12.971862 2.584807 17 C 5.536296 3.757734 4.790573 12.279849 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475665 19 C 6.879453 5.299890 5.329997 14.275400 3.879333 20 C 6.873844 4.792518 5.348323 13.639328 3.858919 21 C 6.069474 2.209493 1.327974 12.272200 3.632992 22 C 2.321318 6.534519 8.006104 7.792880 4.860304 23 C 7.429575 5.449878 5.578768 14.555139 4.346201 24 C 2.464324 6.719725 8.613213 5.408966 5.582372 25 C 6.410664 1.326997 1.359042 11.707303 4.165105 26 C 3.758515 7.886083 9.663662 4.843253 6.870507 27 C 2.843568 6.531897 8.607845 4.844266 5.647388 28 C 4.896035 8.739070 10.581159 3.518721 7.970965 29 C 4.231805 7.534127 9.622493 3.519153 6.939857 30 C 5.092655 8.587709 10.568558 2.595976 8.008276 31 C 6.490161 9.715110 11.698863 1.164463 9.327042 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965013 2.748919 4.169773 9.481077 2.167970 34 H 4.083378 3.319408 3.931765 11.148609 2.198906 35 H 2.834523 5.340571 7.231348 9.378430 2.853091 36 H 4.090407 5.569821 7.054585 11.121585 2.787504 37 H 3.281783 6.433098 8.041820 10.193870 3.518955 38 H 3.804385 1.944913 4.082968 9.745380 1.947724 39 H 5.318676 3.594520 5.008613 11.588409 2.725621 40 H 7.606098 6.135689 5.888891 15.109447 4.740221 41 H 7.619147 5.363822 5.929440 14.055778 4.728850 42 H 6.424522 3.239012 2.155101 12.885650 4.038385 43 H 3.364558 7.402752 8.758349 7.761768 5.882625 44 H 7.113413 2.106052 2.154450 11.857352 5.001704 45 H 4.121530 8.291748 9.910211 5.643028 7.160337 46 H 2.464081 5.808316 7.969784 5.660706 4.872734 47 H 5.861478 9.679127 11.441319 3.501893 8.946955 48 H 4.859010 7.675285 9.825811 3.502745 7.265608 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485671 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641674 6.243597 4.770175 2.452353 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599701 7.087588 5.364857 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197699 6.732820 8.383833 6.647976 4.749518 27 C 5.244573 5.856452 7.105611 5.411578 4.137581 28 C 7.391751 7.860451 9.489391 7.727578 5.999296 29 C 6.609785 7.121357 8.376466 6.688764 5.525990 30 C 7.576287 8.037577 9.493591 7.752333 6.331442 31 C 8.953248 9.359556 10.794252 9.062046 7.744554 32 H 1.093054 2.828982 2.647208 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835257 4.261484 3.161385 35 H 2.176422 4.217087 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808724 3.776146 39 H 3.790207 3.890473 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137285 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527359 7.248200 5.805909 3.511820 44 H 6.536442 4.482616 5.100169 7.351241 7.021749 45 H 6.385414 6.905077 8.650130 6.956134 4.881153 46 H 4.593202 5.267355 6.265638 4.649337 3.730987 47 H 8.330525 8.757479 10.470706 8.703256 6.895213 48 H 7.070361 7.553471 8.624637 7.014644 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349340 6.860102 4.596991 5.043174 22 C 6.703667 7.352269 1.374909 8.055860 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310057 9.222531 25 C 4.976750 4.409012 7.281417 5.661531 5.154203 26 C 9.169059 9.211235 2.517380 10.538163 10.579149 27 C 8.159843 7.637156 2.491304 9.466307 9.011867 28 C 10.366898 10.208130 3.789852 11.729161 11.589720 29 C 9.482310 8.807146 3.773468 10.772345 10.172424 30 C 10.515298 10.034603 4.287129 11.843491 11.412733 31 C 11.862567 11.254015 5.718625 13.176759 12.623060 32 H 2.750758 3.874633 4.322242 3.984230 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899495 4.130249 4.832632 4.175478 5.124230 35 H 4.567130 3.870257 4.130318 5.588402 5.019102 36 H 3.366178 3.038909 5.372523 4.151983 3.878821 37 H 4.546292 4.662791 4.312954 5.511276 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831548 7.137087 4.447804 5.402791 43 H 7.625545 8.393950 2.219555 8.966025 9.645106 44 H 5.867116 4.968684 7.983329 6.452132 5.624480 45 H 9.291039 9.600903 2.749762 10.662099 10.942746 46 H 7.402960 6.683101 2.680868 8.664716 8.045986 47 H 11.295352 11.235678 4.663678 12.666244 12.616031 48 H 9.821157 8.888854 4.640152 11.057302 10.221765 21 22 23 24 25 21 C 0.000000 22 C 6.942735 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836350 2.544473 9.852144 0.000000 25 C 2.099059 7.726699 5.713988 7.953099 0.000000 26 C 8.876718 3.034227 11.155531 1.407283 9.064634 27 C 7.995477 3.787376 9.817115 1.406687 7.756002 28 C 9.906455 4.420629 12.263192 2.432125 9.878141 29 C 9.122192 4.971441 11.054105 2.432667 8.687436 30 C 10.024530 5.233592 12.224740 2.812991 9.712247 31 C 11.245465 6.641375 13.497776 4.244503 10.780807 32 H 4.989739 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879899 6.150219 4.676137 3.884314 34 H 2.655161 4.677625 5.114618 6.088789 4.152752 35 H 6.454982 4.890958 5.749530 4.940347 6.582182 36 H 6.207891 5.794538 4.342342 6.430371 6.652625 37 H 7.054446 4.629136 5.957718 5.384049 7.646902 38 H 3.702664 5.725515 5.153198 5.654754 3.170259 39 H 4.720786 7.343839 3.376441 7.484575 4.335140 40 H 5.111223 8.550012 2.165274 10.019550 6.411060 41 H 5.821392 9.491311 2.147063 9.899100 5.616543 42 H 1.080717 7.013840 5.213016 8.229978 3.157914 43 H 7.690364 1.079841 9.872656 2.951942 8.542358 44 H 3.143907 8.542664 6.316281 8.512571 1.081186 45 H 9.032381 2.736094 11.397317 2.167850 9.447483 46 H 7.399523 4.054871 8.917296 2.150396 7.055531 47 H 10.754693 5.078287 13.250945 3.414158 10.786038 48 H 9.444044 5.912725 11.207441 3.414952 8.782392 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831087 6.160891 8.101570 7.543123 8.420460 33 H 5.753349 4.990286 6.855475 6.226723 7.066738 34 H 7.116410 6.547895 8.334420 7.853190 8.667633 35 H 6.284001 4.731978 7.229178 5.923278 7.081140 36 H 7.729944 6.403646 8.794830 7.649828 8.766820 37 H 6.551945 5.579795 7.655582 6.838393 7.787379 38 H 6.978759 5.308794 7.831898 6.381744 7.578028 39 H 8.873774 7.091033 9.763076 8.168540 9.455588 40 H 11.188645 10.284692 12.428611 11.618268 12.633180 41 H 11.281221 9.558624 12.219707 10.642218 11.935442 42 H 9.202853 8.549857 10.313260 9.733162 10.561929 43 H 2.923609 4.331150 4.262912 5.333386 5.311924 44 H 9.621032 8.165591 10.321179 8.973565 10.029269 45 H 1.084370 3.408929 2.131768 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384697 3.255015 0.000000 34 H 10.028550 2.625237 1.778038 0.000000 35 H 8.326182 3.063767 4.291108 4.775166 0.000000 36 H 10.050561 2.500113 4.736715 4.549895 1.775377 37 H 9.101455 2.478064 4.869125 4.902294 1.773658 38 H 8.744327 4.050820 2.621766 3.475569 3.513419 39 H 10.606133 4.336673 4.556300 4.591764 3.576607 40 H 13.993289 4.506788 6.160200 4.655750 6.454448 41 H 13.083417 5.823207 6.625388 6.123269 5.582786 42 H 11.829351 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728936 5.468397 5.943134 44 H 10.999222 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864616 5.941624 7.128483 6.751258 46 H 4.603797 5.595692 4.522428 6.053618 3.868493 47 H 2.682015 8.978519 7.733561 9.166593 8.250319 48 H 2.681933 8.070178 6.724362 8.379014 6.134033 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949242 6.150749 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468355 7.229946 4.531260 5.380497 4.746117 43 H 6.824899 5.582397 6.726434 8.406798 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236890 45 H 8.041566 6.769468 7.498263 9.374951 11.223640 46 H 5.571414 4.960291 4.414184 6.080527 9.535833 47 H 9.781399 8.572706 8.856036 10.817458 13.327504 48 H 7.893290 7.246031 6.471652 8.144170 11.961403 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538094 7.690096 0.000000 44 H 5.901801 4.173888 9.359788 0.000000 45 H 11.716012 9.236430 2.258448 10.086008 0.000000 46 H 8.545654 8.016711 4.805358 7.441740 4.302783 47 H 13.268011 11.114325 4.709239 11.235037 2.453102 48 H 10.587973 10.143727 6.355132 8.950400 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690527 0.0620942 0.0589429 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92436 -24.72575 -24.71604 -19.15185 -14.43757 Alpha occ. eigenvalues -- -14.37635 -14.34459 -14.34349 -14.33872 -10.28999 Alpha occ. eigenvalues -- -10.28666 -10.27684 -10.26614 -10.26469 -10.24871 Alpha occ. eigenvalues -- -10.24606 -10.24020 -10.23919 -10.23797 -10.22921 Alpha occ. eigenvalues -- -10.22398 -10.21946 -10.21678 -10.21591 -10.21242 Alpha occ. eigenvalues -- -10.20911 -10.20889 -10.20879 -10.20483 -10.20312 Alpha occ. eigenvalues -- -10.18149 -7.98557 -5.94934 -5.94576 -5.94300 Alpha occ. eigenvalues -- -1.23378 -1.22763 -1.09272 -1.03499 -0.97537 Alpha occ. eigenvalues -- -0.91638 -0.91454 -0.87903 -0.87811 -0.85626 Alpha occ. eigenvalues -- -0.82511 -0.80840 -0.79916 -0.77270 -0.76653 Alpha occ. eigenvalues -- -0.76554 -0.74660 -0.72970 -0.67443 -0.65866 Alpha occ. eigenvalues -- -0.64045 -0.64009 -0.63831 -0.62707 -0.60981 Alpha occ. eigenvalues -- -0.60184 -0.58991 -0.56587 -0.56163 -0.54795 Alpha occ. eigenvalues -- -0.54245 -0.53661 -0.52001 -0.51731 -0.49984 Alpha occ. eigenvalues -- -0.49547 -0.48563 -0.47780 -0.47611 -0.46723 Alpha occ. eigenvalues -- -0.46568 -0.45832 -0.45285 -0.44793 -0.44356 Alpha occ. eigenvalues -- -0.43959 -0.43680 -0.43406 -0.43124 -0.42688 Alpha occ. eigenvalues -- -0.41549 -0.40561 -0.40237 -0.39357 -0.38954 Alpha occ. eigenvalues -- -0.37968 -0.37695 -0.37249 -0.36947 -0.36725 Alpha occ. eigenvalues -- -0.36426 -0.36141 -0.35981 -0.35352 -0.34971 Alpha occ. eigenvalues -- -0.33749 -0.32782 -0.30517 -0.29878 -0.29511 Alpha occ. eigenvalues -- -0.29146 -0.28490 -0.27861 -0.27419 -0.27182 Alpha occ. eigenvalues -- -0.26525 -0.25128 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-0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000173 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.507739 -0.000000 0.002167 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537552 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002167 -0.000000 0.585657 -0.000145 -0.005173 0.000016 46 H -0.000012 -0.000000 -0.000145 0.573514 0.000015 -0.005184 47 H -0.000001 0.000000 -0.005173 0.000015 0.570434 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005184 -0.000146 0.571999 Mulliken charges: 1 1 S 0.259636 2 F -0.302023 3 F -0.299843 4 O -0.587364 5 N -0.259177 6 N -0.467501 7 N -0.324142 8 N -0.498267 9 N -0.532854 10 C 0.245867 11 C -0.098721 12 C -0.070915 13 C 0.030828 14 C -0.312810 15 C 0.064990 16 C 0.318136 17 C -0.129995 18 C 0.256242 19 C -0.193272 20 C -0.144219 21 C 0.285278 22 C -0.339841 23 C 0.355348 24 C 0.096195 25 C 0.230425 26 C -0.135323 27 C -0.124968 28 C -0.092962 29 C -0.086965 30 C 0.091527 31 C 0.253269 32 H 0.126564 33 H 0.165203 34 H 0.154417 35 H 0.134023 36 H 0.116886 37 H 0.116295 38 H 0.334505 39 H 0.122644 40 H 0.137136 41 H 0.124626 42 H 0.166460 43 H 0.166447 44 H 0.142182 45 H 0.118821 46 H 0.125743 47 H 0.131268 48 H 0.130200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.259636 2 F -0.302023 3 F -0.299843 4 O -0.252859 5 N -0.259177 6 N -0.467501 7 N -0.324142 8 N -0.498267 9 N -0.532854 10 C 0.245867 11 C 0.027844 12 C 0.248705 13 C 0.030828 14 C 0.054394 15 C 0.064990 16 C 0.318136 17 C -0.007352 18 C 0.256242 19 C -0.056136 20 C -0.019593 21 C 0.451738 22 C -0.173394 23 C 0.355348 24 C 0.096195 25 C 0.372608 26 C -0.016503 27 C 0.000775 28 C 0.038306 29 C 0.043235 30 C 0.091527 31 C 0.253269 Electronic spatial extent (au): = 17587.5323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4114 Y= -3.4003 Z= 5.3916 Tot= 8.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.4642 YY= -190.6309 ZZ= -167.0961 XY= -5.9714 XZ= 25.8242 YZ= -5.6177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0671 YY= 12.7662 ZZ= 36.3009 XY= -5.9714 XZ= 25.8242 YZ= -5.6177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.2968 YYY= 6.6146 ZZZ= -37.4461 XYY= 13.1840 XXY= -144.4642 XXZ= 228.2365 XZZ= -28.1567 YZZ= 15.4990 YYZ= -36.4933 XYZ= 25.4918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25960.8757 YYYY= -3114.3014 ZZZZ= -1955.6151 XXXY= -793.4529 XXXZ= 1663.3209 YYYX= 359.1368 YYYZ= 38.5057 ZZZX= 25.3198 ZZZY= 152.9242 XXYY= -3939.8342 XXZZ= -3419.3260 YYZZ= -830.7755 XXYZ= 104.8622 YYXZ= 58.6802 ZZXY= -56.0061 N-N= 3.075361470984D+03 E-N=-1.035158928554D+04 KE= 1.781549789837D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.7636240 292,-1.7809043899,2.5722546395\F,-3.5773411885,-1.1362904715,1.7443345 508\F,-7.0499073363,-1.127334719,-1.4184450081\O,-0.8823739834,0.27241 05606,-1.2810747808\N,-2.120720184,2.0645445056,0.7105753932\N,1.55115 6991,-1.021295725,0.2409235279\N,-1.7981704855,2.7703075392,-0.4097280 269\N,-3.446305757,3.8183194899,0.7322924551\N,8.6664329268,1.00084842 36,-1.6556203996\C,-1.5732736097,-0.2181538508,-0.1468427432\C,-0.8933 78349,-1.5763287567,0.2594389977\C,-1.4416496259,0.8097547679,1.013140 5938\C,-3.0583810406,-0.46710487,-0.4813140831\C,-0.8176092743,-2.5474 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33,-0.6046476173\H,-1.0714214152,1.229965903,-1.3488083616\H,-2.850924 1232,0.0708992793,-2.537045355\H,-6.0073196039,-1.4797945471,0.9564234 967\H,-5.2510947158,-0.314234364,-3.1177720764\H,-3.5253109814,2.33738 97288,2.2959631882\H,3.1151339245,-1.436373221,3.1908285544\H,-2.62606 22389,4.5756257909,-1.1103529808\H,5.1213810973,-0.9101253675,2.297170 4351\H,3.1253542572,-0.1355562143,-1.4351025021\H,7.2529489133,-0.1925 315167,1.3177889735\H,5.2762488078,0.5863735124,-2.432851418\\Version= ES64L-G16RevA.03\HF=-1795.4431985\RMSD=9.237e-09\RMSF=1.748e-06\Dipole =-2.1290054,-1.3377699,2.1212252\Quadrupole=-36.4801888,9.4913373,26.9 888515,-4.4396209,19.1996556,-4.1766158\PG=C01 [X(C22H17F2N5O1S1)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 9 hours 6 minutes 34.5 seconds. Elapsed time: 0 days 2 hours 16 minutes 48.0 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 9 12:46:11 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-81564.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7636240292,-1.7809043899,2.5722546395 F,0,-3.5773411885,-1.1362904715,1.7443345508 F,0,-7.0499073363,-1.127334719,-1.4184450081 O,0,-0.8823739834,0.2724105606,-1.2810747808 N,0,-2.120720184,2.0645445056,0.7105753932 N,0,1.551156991,-1.021295725,0.2409235279 N,0,-1.7981704855,2.7703075392,-0.4097280269 N,0,-3.446305757,3.8183194899,0.7322924551 N,0,8.6664329268,1.0008484236,-1.6556203996 C,0,-1.5732736097,-0.2181538508,-0.1468427432 C,0,-0.893378349,-1.5763287567,0.2594389977 C,0,-1.4416496259,0.8097547679,1.0131405938 C,0,-3.0583810406,-0.46710487,-0.4813140831 C,0,-0.8176092743,-2.5474954292,-0.9331883463 C,0,0.4794945393,-1.4024788807,0.8702391873 C,0,-3.9873969948,-0.9093780741,0.4658935499 C,0,-3.5478007608,-0.2610464257,-1.7773006502 C,0,2.66554136,-0.9929493163,1.0629971073 C,0,-5.3270719757,-1.1387892853,0.1857988826 C,0,-4.8849266027,-0.477237901,-2.1107895005 C,0,-3.1036458861,2.7059944158,1.3716917041 C,0,2.4256935296,-1.374095903,2.3620640922 C,0,-5.7523392399,-0.9127016606,-1.1176546141 C,0,3.9604555647,-0.5717136333,0.4979200784 C,0,-2.6243373435,3.8070313579,-0.3499434974 C,0,5.1410013655,-0.5819042442,1.2638535351 C,0,4.0308421964,-0.1455874967,-0.8408225972 C,0,6.3507105286,-0.1790737508,0.7164273566 C,0,5.2358518237,0.2592060831,-1.3996588958 C,0,6.4073339817,0.245866303,-0.6233586718 C,0,7.6530486421,0.6620628564,-1.1927469629 H,0,-1.5333174248,-2.0177039197,1.0278359641 H,0,-0.3829758599,1.023825029,1.1725412689 H,0,-1.8721271766,0.4222544069,1.9354039649 H,0,-0.1681515553,-2.1458787156,-1.711974705 H,0,-1.8104973887,-2.7185317204,-1.3559797035 H,0,-0.4148253572,-3.5092715833,-0.6046476173 H,0,-1.0714214152,1.229965903,-1.3488083616 H,0,-2.8509241232,0.0708992793,-2.537045355 H,0,-6.0073196039,-1.4797945471,0.9564234967 H,0,-5.2510947158,-0.314234364,-3.1177720764 H,0,-3.5253109814,2.3373897288,2.2959631882 H,0,3.1151339245,-1.436373221,3.1908285544 H,0,-2.6260622389,4.5756257909,-1.1103529808 H,0,5.1213810973,-0.9101253675,2.2971704351 H,0,3.1253542572,-0.1355562143,-1.4351025021 H,0,7.2529489133,-0.1925315167,1.3177889735 H,0,5.2762488078,0.5863735124,-2.432851418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7666 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.724 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3616 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3492 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4158 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3628 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4585 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3471 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2999 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3851 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.328 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.359 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1645 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5126 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3985 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3949 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4743 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3887 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0807 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4073 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4067 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0844 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4067 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4054 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4315 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2578 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4748 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3904 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.241 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3599 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4546 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7211 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7324 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.176 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0969 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6121 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9719 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4481 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4767 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4658 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4245 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0993 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9111 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.5778 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.0922 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9895 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2446 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3231 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6932 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2815 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.233 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9382 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8863 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1751 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.4922 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7137 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8897 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.811 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6108 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2625 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3687 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6902 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.9052 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.246 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9155 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8385 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2341 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9919 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7726 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5038 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0142 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.482 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2496 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9838 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7667 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4491 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5109 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.04 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5377 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8205 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6407 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4133 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.554 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0325 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5274 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4195 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0531 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7447 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6878 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5675 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.766 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6472 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5863 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9659 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3747 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.659 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9799 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8908 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1293 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9039 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1984 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8976 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8863 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2431 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8706 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6964 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1117 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1919 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9881 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9821 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3824 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3279 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1934 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7037 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.3466 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.312 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.4058 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9096 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1225 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.6077 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.1978 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.0178 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.1931 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.0014 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.217 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1514 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8052 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0557 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2905 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4585 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.2773 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3106 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6055 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3632 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.888 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3468 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9842 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4524 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8043 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.0868 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.606 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.1083 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.5555 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.8628 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.4229 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.9072 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.4001 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1144 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7709 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.7716 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1027 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.9501 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.5075 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8236 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.029 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.5714 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.0975 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7373 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.5207 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3969 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.3451 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8355 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.4225 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6516 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9685 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5122 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9866 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3934 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8496 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8281 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5519 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9919 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.3977 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.9308 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0745 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.597 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3071 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.3644 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0806 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9756 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6726 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2712 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9957 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4324 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3263 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8391 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1694 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1059 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8856 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.062 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9858 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5025 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4213 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0143 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9002 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8945 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0085 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.9542 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.0776 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 3.1407 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -176.8274 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9859 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0984 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0055 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9101 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9659 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1191 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1091 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8059 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8505 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.3743 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.118 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.6572 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8809 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0241 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0883 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9933 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0692 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9593 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7098 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1803 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0103 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9433 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9141 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0112 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9837 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8793 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0932 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0404 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9871 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9942 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0334 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 0.763624 -1.780904 2.572255 2 9 0 -3.577341 -1.136290 1.744335 3 9 0 -7.049907 -1.127335 -1.418445 4 8 0 -0.882374 0.272411 -1.281075 5 7 0 -2.120720 2.064545 0.710575 6 7 0 1.551157 -1.021296 0.240924 7 7 0 -1.798170 2.770308 -0.409728 8 7 0 -3.446306 3.818319 0.732292 9 7 0 8.666433 1.000848 -1.655620 10 6 0 -1.573274 -0.218154 -0.146843 11 6 0 -0.893378 -1.576329 0.259439 12 6 0 -1.441650 0.809755 1.013141 13 6 0 -3.058381 -0.467105 -0.481314 14 6 0 -0.817609 -2.547495 -0.933188 15 6 0 0.479495 -1.402479 0.870239 16 6 0 -3.987397 -0.909378 0.465894 17 6 0 -3.547801 -0.261046 -1.777301 18 6 0 2.665541 -0.992949 1.062997 19 6 0 -5.327072 -1.138789 0.185799 20 6 0 -4.884927 -0.477238 -2.110790 21 6 0 -3.103646 2.705994 1.371692 22 6 0 2.425694 -1.374096 2.362064 23 6 0 -5.752339 -0.912702 -1.117655 24 6 0 3.960456 -0.571714 0.497920 25 6 0 -2.624337 3.807031 -0.349943 26 6 0 5.141001 -0.581904 1.263854 27 6 0 4.030842 -0.145587 -0.840823 28 6 0 6.350711 -0.179074 0.716427 29 6 0 5.235852 0.259206 -1.399659 30 6 0 6.407334 0.245866 -0.623359 31 6 0 7.653049 0.662063 -1.192747 32 1 0 -1.533317 -2.017704 1.027836 33 1 0 -0.382976 1.023825 1.172541 34 1 0 -1.872127 0.422254 1.935404 35 1 0 -0.168152 -2.145879 -1.711975 36 1 0 -1.810497 -2.718532 -1.355980 37 1 0 -0.414825 -3.509272 -0.604648 38 1 0 -1.071421 1.229966 -1.348808 39 1 0 -2.850924 0.070899 -2.537045 40 1 0 -6.007320 -1.479795 0.956423 41 1 0 -5.251095 -0.314234 -3.117772 42 1 0 -3.525311 2.337390 2.295963 43 1 0 3.115134 -1.436373 3.190829 44 1 0 -2.626062 4.575626 -1.110353 45 1 0 5.121381 -0.910125 2.297170 46 1 0 3.125354 -0.135556 -1.435103 47 1 0 7.252949 -0.192532 1.317789 48 1 0 5.276249 0.586374 -2.432851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465978 0.000000 3 F 8.797961 4.697017 0.000000 4 O 4.666215 4.289567 6.325870 0.000000 5 N 5.154878 3.665481 6.246416 2.951595 0.000000 6 N 2.575329 5.345555 8.760311 3.148369 4.819301 7 N 6.014029 4.802806 6.617391 2.799539 1.362798 8 N 7.242947 5.058612 6.486225 4.816728 2.198494 9 N 9.384427 12.885537 15.861550 9.583873 11.094729 10 C 3.911109 2.904447 5.695358 1.415796 2.499115 11 C 2.852477 3.098742 6.396854 2.406479 3.868572 12 C 3.742403 2.980422 6.412291 2.421766 1.458485 13 C 5.065380 2.381311 4.152879 2.433415 2.951111 14 C 3.921236 4.095943 6.410450 2.842022 5.066653 15 C 1.766576 4.158463 7.874368 3.047637 4.336688 16 C 5.269584 1.361634 3.602389 3.753624 3.519740 17 C 6.310070 3.628890 3.625463 2.763208 3.692487 18 C 2.552650 6.281588 10.028238 4.436610 5.690410 19 C 6.572980 2.343202 2.354122 4.888614 4.562612 20 C 7.452286 4.123847 2.364130 4.155818 4.696977 21 C 6.043955 3.889268 6.168651 4.230077 1.347099 22 C 1.723992 6.039418 10.204908 5.189100 5.934774 23 C 7.538367 3.601609 1.349157 5.014754 5.039353 24 C 3.998092 7.660984 11.189694 5.227845 6.631424 25 C 7.158390 5.452582 6.713817 4.049072 2.101093 26 C 4.723447 8.749154 12.494418 6.594510 7.748704 27 C 4.999807 8.096233 11.139142 4.950580 6.718128 28 C 6.101270 10.026917 13.602700 7.517404 8.763504 29 C 6.319729 9.460681 12.363767 6.119389 7.863300 30 C 6.794940 10.354229 13.550468 7.319367 8.821263 31 C 8.222378 11.746582 14.813163 8.544769 10.055653 32 H 2.777993 2.338438 6.099985 3.316537 4.136478 33 H 3.337723 3.898335 7.469182 2.614241 2.077562 34 H 3.493805 2.318043 6.360734 3.368650 2.063764 35 H 4.399549 4.958620 6.962913 2.558107 5.235355 36 H 4.789183 3.903482 5.476059 3.132532 5.219646 37 H 3.803775 4.598942 7.096492 3.870048 5.975560 38 H 5.273279 4.631019 6.426820 0.978386 2.457359 39 H 6.526797 4.507239 4.507604 2.343770 3.880059 40 H 6.967586 2.577517 2.617483 5.860178 5.265780 41 H 8.408589 5.207428 2.604721 4.775283 5.487630 42 H 5.952449 3.517592 6.182550 4.903515 2.135597 43 H 2.455796 6.853584 11.165526 6.236821 6.769213 44 H 8.090553 6.456017 7.224201 4.646209 3.142719 45 H 4.452412 8.719206 12.727657 7.088533 7.988365 46 H 4.933949 7.485747 10.223495 4.031383 6.079940 47 H 6.797643 10.879697 14.592208 8.552996 9.660682 48 H 7.142750 9.939945 12.485990 6.273260 8.171981 6 7 8 9 10 6 N 0.000000 7 N 5.100745 0.000000 8 N 6.974092 2.262496 0.000000 9 N 7.636301 10.686026 12.663282 0.000000 10 C 3.249225 3.008420 4.535884 10.421802 0.000000 11 C 2.506822 4.489953 5.986924 10.084606 1.572247 12 C 3.592486 2.448557 3.626153 10.456201 1.555469 13 C 4.698574 3.474780 4.470815 11.874559 1.542528 14 C 3.052684 5.432729 7.085723 10.151833 2.572003 15 C 1.299923 4.923233 6.533580 8.898422 2.578941 16 C 5.544251 4.370299 4.766012 12.971862 2.584807 17 C 5.536296 3.757734 4.790573 12.279849 2.561053 18 C 1.385085 6.021274 7.785393 6.883081 4.475665 19 C 6.879453 5.299890 5.329997 14.275400 3.879333 20 C 6.873844 4.792518 5.348323 13.639328 3.858919 21 C 6.069474 2.209493 1.327974 12.272200 3.632992 22 C 2.321318 6.534519 8.006104 7.792880 4.860304 23 C 7.429575 5.449878 5.578768 14.555139 4.346201 24 C 2.464324 6.719725 8.613213 5.408966 5.582372 25 C 6.410664 1.326997 1.359042 11.707303 4.165105 26 C 3.758515 7.886083 9.663662 4.843253 6.870507 27 C 2.843568 6.531897 8.607845 4.844266 5.647388 28 C 4.896035 8.739070 10.581159 3.518721 7.970965 29 C 4.231805 7.534127 9.622493 3.519153 6.939857 30 C 5.092655 8.587709 10.568558 2.595976 8.008276 31 C 6.490161 9.715110 11.698863 1.164463 9.327042 32 H 3.335572 5.006175 6.148662 10.970301 2.149383 33 H 2.965013 2.748919 4.169773 9.481077 2.167970 34 H 4.083378 3.319408 3.931765 11.148609 2.198906 35 H 2.834523 5.340571 7.231348 9.378430 2.853091 36 H 4.090407 5.569821 7.054585 11.121585 2.787504 37 H 3.281783 6.433098 8.041820 10.193870 3.518955 38 H 3.804385 1.944913 4.082968 9.745380 1.947724 39 H 5.318676 3.594520 5.008613 11.588409 2.725621 40 H 7.606098 6.135689 5.888891 15.109447 4.740221 41 H 7.619147 5.363822 5.929440 14.055778 4.728850 42 H 6.424522 3.239012 2.155101 12.885650 4.038385 43 H 3.364558 7.402752 8.758349 7.761768 5.882625 44 H 7.113413 2.106052 2.154450 11.857352 5.001704 45 H 4.121530 8.291748 9.910211 5.643028 7.160337 46 H 2.464081 5.808316 7.969784 5.660706 4.872734 47 H 5.861478 9.679127 11.441319 3.501893 8.946955 48 H 4.859010 7.675285 9.825811 3.502745 7.265608 11 12 13 14 15 11 C 0.000000 12 C 2.561652 0.000000 13 C 2.542898 2.545110 0.000000 14 C 1.539891 3.930490 3.090837 0.000000 15 C 1.512640 2.933461 3.901049 2.499178 0.000000 16 C 3.171813 3.120213 1.398527 3.832547 4.512179 17 C 3.595029 3.656371 1.400562 3.659825 4.952923 18 C 3.694854 4.485671 5.951865 4.305079 2.232414 19 C 4.455839 4.424684 2.458284 4.855084 5.852709 20 C 4.770581 4.824049 2.447767 4.713362 6.206417 21 C 4.945774 2.546864 3.674811 6.175564 5.474477 22 C 3.934230 4.641674 6.243597 4.770175 2.452353 23 C 5.093750 5.107758 2.803729 5.201744 6.559524 24 C 4.962442 5.599701 7.087588 5.364857 3.598039 25 C 5.687542 3.498631 4.298127 6.632077 6.185597 26 C 6.197699 6.732820 8.383833 6.647976 4.749518 27 C 5.244573 5.856452 7.105611 5.411578 4.137581 28 C 7.391751 7.860451 9.489391 7.727578 5.999296 29 C 6.609785 7.121357 8.376466 6.688764 5.525990 30 C 7.576287 8.037577 9.493591 7.752333 6.331442 31 C 8.953248 9.359556 10.794252 9.062046 7.744554 32 H 1.093054 2.828982 2.647208 2.153726 2.110628 33 H 2.802689 1.091799 3.480790 4.168613 2.592719 34 H 2.785883 1.089053 2.835257 4.261484 3.161385 35 H 2.176422 4.217087 3.561774 1.090688 2.764040 36 H 2.180668 4.265863 2.718672 1.092627 3.454288 37 H 2.170697 4.724997 4.032168 1.093246 2.722806 38 H 3.239359 2.427437 2.753290 3.808724 3.776146 39 H 3.790207 3.890473 2.135069 3.682759 4.987196 40 H 5.162122 5.107895 3.433492 5.625274 6.487847 41 H 5.655805 5.730590 3.432532 5.423620 7.065986 42 H 5.137285 2.884605 3.974479 6.451447 5.661958 43 H 4.967978 5.527359 7.248200 5.805909 3.511820 44 H 6.536442 4.482616 5.100169 7.351241 7.021749 45 H 6.385414 6.905077 8.650130 6.956134 4.881153 46 H 4.593202 5.267355 6.265638 4.649337 3.730987 47 H 8.330525 8.757479 10.470706 8.703256 6.895213 48 H 7.070361 7.553471 8.624637 7.014644 6.154250 16 17 18 19 20 16 C 0.000000 17 C 2.376026 0.000000 18 C 6.680203 6.870851 0.000000 19 C 1.387736 2.791057 8.041928 0.000000 20 C 2.762535 1.394941 8.206610 2.430527 0.000000 21 C 3.830457 4.349340 6.860102 4.596991 5.043174 22 C 6.703667 7.352269 1.374909 8.055860 8.617189 23 C 2.371214 2.391606 8.696114 1.389589 1.388651 24 C 7.955087 7.851564 1.474298 9.310057 9.222531 25 C 4.976750 4.409012 7.281417 5.661531 5.154203 26 C 9.169059 9.211235 2.517380 10.538163 10.579149 27 C 8.159843 7.637156 2.491304 9.466307 9.011867 28 C 10.366898 10.208130 3.789852 11.729161 11.589720 29 C 9.482310 8.807146 3.773468 10.772345 10.172424 30 C 10.515298 10.034603 4.287129 11.843491 11.412733 31 C 11.862567 11.254015 5.718625 13.176759 12.623060 32 H 2.750758 3.874633 4.322242 3.984230 4.843273 33 H 4.150720 4.513156 3.656889 5.485859 5.770703 34 H 2.899495 4.130249 4.832632 4.175478 5.124230 35 H 4.567130 3.870257 4.130318 5.588402 5.019102 36 H 3.366178 3.038909 5.372523 4.151983 3.878821 37 H 4.546292 4.662791 4.312954 5.511276 5.607450 38 H 4.046338 2.922187 4.972228 5.106523 4.247115 39 H 3.357105 1.083068 6.672591 3.874085 2.149259 40 H 2.155477 3.873994 8.687168 1.082998 3.416531 41 H 3.846269 2.168157 8.978453 3.405766 1.083819 42 H 3.755553 4.831548 7.137087 4.447804 5.402791 43 H 7.625545 8.393950 2.219555 8.966025 9.645106 44 H 5.867116 4.968684 7.983329 6.452132 5.624480 45 H 9.291039 9.600903 2.749762 10.662099 10.942746 46 H 7.402960 6.683101 2.680868 8.664716 8.045986 47 H 11.295352 11.235678 4.663678 12.666244 12.616031 48 H 9.821157 8.888854 4.640152 11.057302 10.221765 21 22 23 24 25 21 C 0.000000 22 C 6.942735 0.000000 23 C 5.129072 8.899525 0.000000 24 C 7.836350 2.544473 9.852144 0.000000 25 C 2.099059 7.726699 5.713988 7.953099 0.000000 26 C 8.876718 3.034227 11.155531 1.407283 9.064634 27 C 7.995477 3.787376 9.817115 1.406687 7.756002 28 C 9.906455 4.420629 12.263192 2.432125 9.878141 29 C 9.122192 4.971441 11.054105 2.432667 8.687436 30 C 10.024530 5.233592 12.224740 2.812991 9.712247 31 C 11.245465 6.641375 13.497776 4.244503 10.780807 32 H 4.989739 4.227075 4.860484 5.705545 6.084089 33 H 3.204903 3.879899 6.150219 4.676137 3.884314 34 H 2.655161 4.677625 5.114618 6.088789 4.152752 35 H 6.454982 4.890958 5.749530 4.940347 6.582182 36 H 6.207891 5.794538 4.342342 6.430371 6.652625 37 H 7.054446 4.629136 5.957718 5.384049 7.646902 38 H 3.702664 5.725515 5.153198 5.654754 3.170259 39 H 4.720786 7.343839 3.376441 7.484575 4.335140 40 H 5.111223 8.550012 2.165274 10.019550 6.411060 41 H 5.821392 9.491311 2.147063 9.899100 5.616543 42 H 1.080717 7.013840 5.213016 8.229978 3.157914 43 H 7.690364 1.079841 9.872656 2.951942 8.542358 44 H 3.143907 8.542664 6.316281 8.512571 1.081186 45 H 9.032381 2.736094 11.397317 2.167850 9.447483 46 H 7.399523 4.054871 8.917296 2.150396 7.055531 47 H 10.754693 5.078287 13.250945 3.414158 10.786038 48 H 9.444044 5.912725 11.207441 3.414952 8.782392 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387568 2.794269 0.000000 29 C 2.794774 1.388598 2.431629 0.000000 30 C 2.418754 2.418313 1.406701 1.405415 0.000000 31 C 3.727294 3.727805 2.459378 2.459257 1.431512 32 H 6.831087 6.160891 8.101570 7.543123 8.420460 33 H 5.753349 4.990286 6.855475 6.226723 7.066738 34 H 7.116410 6.547895 8.334420 7.853190 8.667633 35 H 6.284001 4.731978 7.229178 5.923278 7.081140 36 H 7.729944 6.403646 8.794830 7.649828 8.766820 37 H 6.551945 5.579795 7.655582 6.838393 7.787379 38 H 6.978759 5.308794 7.831898 6.381744 7.578028 39 H 8.873774 7.091033 9.763076 8.168540 9.455588 40 H 11.188645 10.284692 12.428611 11.618268 12.633180 41 H 11.281221 9.558624 12.219707 10.642218 11.935442 42 H 9.202853 8.549857 10.313260 9.733162 10.561929 43 H 2.923609 4.331150 4.262912 5.333386 5.311924 44 H 9.621032 8.165591 10.321179 8.973565 10.029269 45 H 1.084370 3.408929 2.131768 3.879045 3.394036 46 H 3.398003 1.083133 3.877357 2.147392 3.402323 47 H 2.148218 3.878631 1.084367 3.414275 2.162247 48 H 3.879277 2.149735 3.414430 1.084508 2.160917 31 32 33 34 35 31 C 0.000000 32 H 9.823516 0.000000 33 H 8.384697 3.255015 0.000000 34 H 10.028550 2.625237 1.778038 0.000000 35 H 8.326182 3.063767 4.291108 4.775166 0.000000 36 H 10.050561 2.500113 4.736715 4.549895 1.775377 37 H 9.101455 2.478064 4.869125 4.902294 1.773658 38 H 8.744327 4.050820 2.621766 3.475569 3.513419 39 H 10.606133 4.336673 4.556300 4.591764 3.576607 40 H 13.993289 4.506788 6.160200 4.655750 6.454448 41 H 13.083417 5.823207 6.625388 6.123269 5.582786 42 H 11.829351 4.954092 3.586335 2.555536 6.887219 43 H 6.649198 5.159901 4.728936 5.468397 5.943134 44 H 10.999222 7.016975 4.781039 5.205338 7.182054 45 H 4.589187 6.864616 5.941624 7.128483 6.751258 46 H 4.603797 5.595692 4.522428 6.053618 3.868493 47 H 2.682015 8.978519 7.733561 9.166593 8.250319 48 H 2.681933 8.070178 6.724362 8.379014 6.134033 36 37 38 39 40 36 H 0.000000 37 H 1.771347 0.000000 38 H 4.017078 4.842031 0.000000 39 H 3.202863 4.741979 2.433510 0.000000 40 H 4.949242 6.150749 6.084405 4.956996 0.000000 41 H 4.552172 6.317718 4.794106 2.499278 4.304588 42 H 6.468355 7.229946 4.531260 5.380497 4.746117 43 H 6.824899 5.582397 6.726434 8.406798 9.392210 44 H 7.343719 8.397075 3.696919 4.730600 7.236890 45 H 8.041566 6.769468 7.498263 9.374951 11.223640 46 H 5.571414 4.960291 4.414184 6.080527 9.535833 47 H 9.781399 8.572706 8.856036 10.817458 13.327504 48 H 7.893290 7.246031 6.471652 8.144170 11.961403 41 42 43 44 45 41 H 0.000000 42 H 6.270404 0.000000 43 H 10.538094 7.690096 0.000000 44 H 5.901801 4.173888 9.359788 0.000000 45 H 11.716012 9.236430 2.258448 10.086008 0.000000 46 H 8.545654 8.016711 4.805358 7.441740 4.302783 47 H 13.268011 11.114325 4.709239 11.235037 2.453102 48 H 10.587973 10.143727 6.355132 8.950400 4.963527 46 47 48 46 H 0.000000 47 H 4.961723 0.000000 48 H 2.478514 4.310608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690527 0.0620942 0.0589429 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3614709838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-81564.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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2086. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3404 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1651 1449. Error on total polarization charges = 0.01063 SCF Done: E(RB3LYP) = -1795.44319846 A.U. after 3 cycles NFock= 3 Conv=0.49D-09 -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 0.13197756D+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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 4.72D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.76D+01 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.32D-03 6.68D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.13D-05 2.58D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.53D-08 1.21D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-14 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 371.07 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 -- -88.92436 -24.72575 -24.71604 -19.15185 -14.43757 Alpha occ. eigenvalues -- -14.37635 -14.34459 -14.34349 -14.33872 -10.28999 Alpha occ. eigenvalues -- -10.28666 -10.27684 -10.26614 -10.26469 -10.24871 Alpha occ. eigenvalues -- -10.24606 -10.24020 -10.23919 -10.23797 -10.22921 Alpha occ. eigenvalues -- -10.22398 -10.21946 -10.21678 -10.21591 -10.21242 Alpha occ. eigenvalues -- -10.20911 -10.20889 -10.20879 -10.20483 -10.20312 Alpha occ. eigenvalues -- -10.18149 -7.98557 -5.94934 -5.94576 -5.94300 Alpha occ. eigenvalues -- -1.23378 -1.22763 -1.09272 -1.03499 -0.97537 Alpha occ. eigenvalues -- -0.91638 -0.91454 -0.87903 -0.87811 -0.85626 Alpha occ. eigenvalues -- -0.82511 -0.80840 -0.79916 -0.77270 -0.76653 Alpha occ. eigenvalues -- -0.76554 -0.74660 -0.72970 -0.67443 -0.65866 Alpha occ. eigenvalues -- -0.64045 -0.64009 -0.63831 -0.62707 -0.60981 Alpha occ. eigenvalues -- -0.60184 -0.58991 -0.56587 -0.56163 -0.54795 Alpha occ. eigenvalues -- -0.54245 -0.53661 -0.52001 -0.51731 -0.49984 Alpha occ. eigenvalues -- -0.49547 -0.48563 -0.47780 -0.47611 -0.46723 Alpha occ. eigenvalues -- -0.46568 -0.45832 -0.45285 -0.44793 -0.44356 Alpha occ. eigenvalues -- -0.43959 -0.43680 -0.43406 -0.43124 -0.42688 Alpha occ. eigenvalues -- -0.41549 -0.40561 -0.40237 -0.39357 -0.38954 Alpha occ. eigenvalues -- -0.37968 -0.37695 -0.37250 -0.36947 -0.36725 Alpha occ. eigenvalues -- -0.36426 -0.36141 -0.35981 -0.35352 -0.34971 Alpha occ. eigenvalues -- -0.33749 -0.32782 -0.30517 -0.29878 -0.29511 Alpha occ. eigenvalues -- -0.29146 -0.28490 -0.27861 -0.27419 -0.27182 Alpha occ. eigenvalues -- -0.26525 -0.25128 -0.23032 Alpha virt. eigenvalues -- -0.06653 -0.03312 -0.01865 -0.01630 -0.00924 Alpha virt. eigenvalues -- -0.00681 0.00865 0.02811 0.03323 0.03847 Alpha virt. eigenvalues -- 0.07609 0.08144 0.09400 0.10110 0.10346 Alpha virt. eigenvalues -- 0.11830 0.12053 0.12228 0.13102 0.13935 Alpha virt. eigenvalues -- 0.14074 0.14351 0.14642 0.14883 0.15894 Alpha virt. eigenvalues -- 0.16407 0.16830 0.16975 0.17466 0.17602 Alpha virt. eigenvalues -- 0.18119 0.19155 0.19287 0.20140 0.20590 Alpha virt. eigenvalues -- 0.20809 0.21516 0.22090 0.22959 0.23659 Alpha virt. eigenvalues -- 0.24275 0.24703 0.25327 0.26084 0.26903 Alpha virt. eigenvalues -- 0.28340 0.29456 0.29563 0.30389 0.31470 Alpha virt. eigenvalues -- 0.32407 0.32593 0.33633 0.34537 0.35829 Alpha virt. eigenvalues -- 0.36650 0.37421 0.37913 0.39402 0.39653 Alpha virt. eigenvalues -- 0.42189 0.42796 0.43793 0.44151 0.47260 Alpha virt. eigenvalues -- 0.47873 0.48912 0.49189 0.49968 0.50674 Alpha virt. eigenvalues -- 0.51087 0.51499 0.51599 0.52173 0.53194 Alpha virt. eigenvalues -- 0.53384 0.53649 0.53796 0.54058 0.55316 Alpha virt. eigenvalues -- 0.55918 0.56142 0.56399 0.57224 0.57414 Alpha virt. eigenvalues -- 0.57861 0.57993 0.58277 0.58698 0.59229 Alpha virt. eigenvalues -- 0.59499 0.59759 0.60624 0.61159 0.61417 Alpha virt. eigenvalues -- 0.62368 0.63374 0.63524 0.64260 0.64500 Alpha virt. eigenvalues -- 0.64603 0.64901 0.64981 0.65318 0.66506 Alpha virt. eigenvalues -- 0.67327 0.68422 0.69826 0.70082 0.71210 Alpha virt. eigenvalues -- 0.71601 0.72616 0.73097 0.73611 0.74723 Alpha virt. eigenvalues -- 0.75850 0.76406 0.77275 0.77326 0.77766 Alpha virt. eigenvalues -- 0.78229 0.78722 0.78833 0.79487 0.79625 Alpha virt. eigenvalues -- 0.80486 0.80816 0.81416 0.81840 0.82454 Alpha virt. eigenvalues -- 0.82729 0.82972 0.83325 0.84389 0.85097 Alpha virt. eigenvalues -- 0.85783 0.85962 0.86574 0.86852 0.87311 Alpha virt. eigenvalues -- 0.87830 0.88313 0.88929 0.89201 0.90524 Alpha virt. eigenvalues -- 0.91429 0.92042 0.93074 0.93734 0.94148 Alpha virt. eigenvalues -- 0.94633 0.95073 0.96313 0.96881 0.97646 Alpha virt. eigenvalues -- 0.97941 0.98544 0.99430 1.00598 1.01306 Alpha virt. eigenvalues -- 1.02611 1.03892 1.04426 1.05964 1.08038 Alpha virt. eigenvalues -- 1.09556 1.10693 1.11601 1.12081 1.13119 Alpha virt. eigenvalues -- 1.13935 1.14521 1.15570 1.16318 1.16725 Alpha virt. eigenvalues -- 1.17708 1.18362 1.20021 1.20939 1.21316 Alpha virt. eigenvalues -- 1.22005 1.22565 1.24779 1.25936 1.26816 Alpha virt. eigenvalues -- 1.27163 1.27610 1.29692 1.29838 1.31404 Alpha virt. eigenvalues -- 1.32001 1.32980 1.33727 1.34663 1.35045 Alpha virt. eigenvalues -- 1.35355 1.36458 1.36806 1.37111 1.37344 Alpha virt. eigenvalues -- 1.37921 1.38396 1.38747 1.39960 1.40548 Alpha virt. eigenvalues -- 1.41617 1.42609 1.43029 1.43643 1.44968 Alpha virt. eigenvalues -- 1.45728 1.46610 1.47414 1.48204 1.49089 Alpha virt. eigenvalues -- 1.50595 1.51156 1.52293 1.52601 1.54268 Alpha virt. eigenvalues -- 1.55652 1.57246 1.58870 1.61677 1.62542 Alpha virt. eigenvalues -- 1.63856 1.65266 1.67069 1.67743 1.69749 Alpha virt. eigenvalues -- 1.71166 1.72101 1.73855 1.74095 1.74701 Alpha virt. eigenvalues -- 1.75517 1.75867 1.76834 1.76999 1.78507 Alpha virt. eigenvalues -- 1.79132 1.79905 1.80168 1.80729 1.81123 Alpha virt. eigenvalues -- 1.81430 1.82299 1.83922 1.84266 1.84967 Alpha virt. eigenvalues -- 1.85969 1.87117 1.88214 1.88911 1.89771 Alpha virt. eigenvalues -- 1.90635 1.91110 1.91228 1.92417 1.92559 Alpha virt. eigenvalues -- 1.93055 1.93240 1.93980 1.94682 1.95379 Alpha virt. eigenvalues -- 1.96222 1.96300 1.96978 1.97217 1.98879 Alpha virt. eigenvalues -- 1.99253 2.00071 2.02022 2.02614 2.03993 Alpha virt. eigenvalues -- 2.04581 2.05160 2.05560 2.06116 2.07114 Alpha virt. eigenvalues -- 2.07275 2.08715 2.09759 2.10444 2.11199 Alpha virt. eigenvalues -- 2.11444 2.12124 2.13473 2.14352 2.14901 Alpha virt. eigenvalues -- 2.16179 2.16948 2.18515 2.19883 2.21222 Alpha virt. eigenvalues -- 2.21879 2.23098 2.23641 2.24871 2.25053 Alpha virt. eigenvalues -- 2.26067 2.26432 2.26976 2.27212 2.29219 Alpha virt. eigenvalues -- 2.29294 2.29997 2.30317 2.31014 2.32162 Alpha virt. eigenvalues -- 2.33606 2.34263 2.35126 2.36253 2.37200 Alpha virt. eigenvalues -- 2.37725 2.38935 2.39705 2.40042 2.40387 Alpha virt. eigenvalues -- 2.41083 2.43155 2.44603 2.45037 2.46019 Alpha virt. eigenvalues -- 2.47103 2.47962 2.48211 2.49098 2.49345 Alpha virt. eigenvalues -- 2.49647 2.51648 2.52419 2.53270 2.55016 Alpha virt. eigenvalues -- 2.56085 2.56344 2.57102 2.57612 2.57916 Alpha virt. eigenvalues -- 2.58181 2.58892 2.59267 2.60155 2.60475 Alpha virt. eigenvalues -- 2.60950 2.63088 2.64028 2.64848 2.65236 Alpha virt. eigenvalues -- 2.66891 2.67498 2.68015 2.68090 2.69313 Alpha virt. eigenvalues -- 2.70759 2.72007 2.74191 2.74744 2.75256 Alpha virt. eigenvalues -- 2.76173 2.77655 2.78306 2.79319 2.81218 Alpha virt. eigenvalues -- 2.81977 2.82950 2.83159 2.85886 2.87878 Alpha virt. eigenvalues -- 2.88902 2.90392 2.90548 2.92533 2.93239 Alpha virt. eigenvalues -- 2.95078 2.96912 3.00038 3.02815 3.04077 Alpha virt. eigenvalues -- 3.05097 3.05503 3.07356 3.09104 3.11654 Alpha virt. eigenvalues -- 3.12473 3.17084 3.17703 3.18754 3.18967 Alpha virt. eigenvalues -- 3.22761 3.24865 3.25345 3.29882 3.31080 Alpha virt. eigenvalues -- 3.34467 3.35428 3.38095 3.39438 3.44546 Alpha virt. eigenvalues -- 3.45780 3.46540 3.46916 3.48652 3.50938 Alpha virt. eigenvalues -- 3.53187 3.54633 3.55757 3.76764 3.77505 Alpha virt. eigenvalues -- 3.82307 3.94767 4.00731 4.04070 4.04734 Alpha virt. eigenvalues -- 4.06934 4.08627 4.12170 4.13108 4.14085 Alpha virt. eigenvalues -- 4.14671 4.17253 4.20320 4.26523 4.29936 Alpha virt. eigenvalues -- 4.33382 4.35704 4.39443 4.41337 4.41507 Alpha virt. eigenvalues -- 4.42437 4.46349 4.50722 4.56582 4.62310 Alpha virt. eigenvalues -- 4.62497 4.73481 4.83941 4.89248 5.26743 Alpha virt. eigenvalues -- 5.63648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.391675 -0.000076 -0.000000 -0.000014 0.000015 -0.084157 2 F -0.000076 9.102072 -0.000001 0.000014 -0.000326 -0.000000 3 F -0.000000 -0.000001 9.085933 0.000000 -0.000000 -0.000000 4 O -0.000014 0.000014 0.000000 8.232704 -0.005136 0.003524 5 N 0.000015 -0.000326 -0.000000 -0.005136 6.701065 0.000009 6 N -0.084157 -0.000000 -0.000000 0.003524 0.000009 6.915365 7 N -0.000001 -0.000002 -0.000000 -0.018265 0.259606 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074032 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001432 0.001039 0.000000 0.218766 -0.034065 -0.003111 11 C -0.060397 -0.006957 -0.000000 -0.059421 0.003316 -0.058996 12 C 0.002243 -0.004346 -0.000000 -0.041021 0.238497 -0.003408 13 C -0.000145 -0.057912 0.000031 -0.050706 -0.006423 0.000053 14 C 0.003002 0.000086 -0.000000 -0.003325 -0.000069 -0.006546 15 C 0.283538 0.000012 0.000000 -0.003071 0.000288 0.437070 16 C -0.000071 0.271367 0.003293 0.002983 -0.000396 0.000000 17 C 0.000004 0.002876 0.003102 -0.007100 0.001096 0.000001 18 C -0.076094 0.000000 -0.000000 0.000310 -0.000004 0.406195 19 C -0.000001 -0.037156 -0.037767 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041406 0.000906 -0.000001 0.000000 21 C -0.000001 -0.000015 0.000000 -0.000209 0.389798 -0.000000 22 C 0.307865 0.000000 0.000000 -0.000009 -0.000000 -0.108623 23 C -0.000000 0.002470 0.289576 -0.000013 0.000011 0.000000 24 C 0.004246 0.000000 0.000000 0.000012 -0.000000 -0.062347 25 C 0.000000 -0.000000 0.000000 0.000285 -0.099982 -0.000000 26 C 0.000293 0.000000 0.000000 0.000000 0.000000 0.005119 27 C 0.000139 -0.000000 0.000000 -0.000055 0.000000 -0.010452 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000790 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001261 0.015351 0.000000 0.003241 -0.000006 0.003942 33 H -0.001001 0.000142 0.000000 -0.000383 -0.036482 0.002458 34 H 0.001300 0.013676 0.000000 0.003436 -0.032615 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-0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000245 -0.000000 -0.000000 5 N 0.000000 0.005189 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004503 -0.000000 -0.000009 0.019003 0.000001 -0.000002 7 N 0.000000 -0.048244 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041373 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000562 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002164 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004407 0.000000 -0.012484 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005795 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357054 -0.000000 0.005170 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007383 0.000000 -0.034550 -0.042502 0.003000 0.003259 25 C 0.000000 0.399181 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002759 -0.000000 0.367045 0.005192 -0.030305 0.000550 27 C -0.000243 0.000000 0.005304 0.369951 0.000614 -0.030670 28 C 0.000108 0.000000 -0.035864 0.000480 0.373787 0.004436 29 C 0.000003 -0.000000 0.000541 -0.038071 0.004359 0.374524 30 C -0.000000 -0.000000 0.003750 0.004005 -0.041749 -0.042696 31 C 0.000000 0.000000 -0.000223 -0.000205 -0.006491 -0.006664 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000173 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.507739 -0.000000 0.002167 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537552 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002167 -0.000000 0.585657 -0.000145 -0.005173 0.000016 46 H -0.000012 -0.000000 -0.000145 0.573514 0.000015 -0.005184 47 H -0.000001 0.000000 -0.005173 0.000015 0.570434 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005184 -0.000146 0.571999 Mulliken charges: 1 1 S 0.259636 2 F -0.302023 3 F -0.299843 4 O -0.587364 5 N -0.259178 6 N -0.467501 7 N -0.324142 8 N -0.498267 9 N -0.532858 10 C 0.245867 11 C -0.098721 12 C -0.070915 13 C 0.030828 14 C -0.312810 15 C 0.064990 16 C 0.318136 17 C -0.129996 18 C 0.256242 19 C -0.193272 20 C -0.144219 21 C 0.285278 22 C -0.339841 23 C 0.355348 24 C 0.096195 25 C 0.230426 26 C -0.135324 27 C -0.124968 28 C -0.092962 29 C -0.086965 30 C 0.091528 31 C 0.253273 32 H 0.126564 33 H 0.165203 34 H 0.154417 35 H 0.134023 36 H 0.116886 37 H 0.116295 38 H 0.334505 39 H 0.122644 40 H 0.137136 41 H 0.124626 42 H 0.166460 43 H 0.166447 44 H 0.142182 45 H 0.118821 46 H 0.125743 47 H 0.131268 48 H 0.130200 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.259636 2 F -0.302023 3 F -0.299843 4 O -0.252859 5 N -0.259178 6 N -0.467501 7 N -0.324142 8 N -0.498267 9 N -0.532858 10 C 0.245867 11 C 0.027844 12 C 0.248705 13 C 0.030828 14 C 0.054394 15 C 0.064990 16 C 0.318136 17 C -0.007352 18 C 0.256242 19 C -0.056136 20 C -0.019593 21 C 0.451738 22 C -0.173394 23 C 0.355348 24 C 0.096195 25 C 0.372608 26 C -0.016503 27 C 0.000775 28 C 0.038307 29 C 0.043235 30 C 0.091528 31 C 0.253273 APT charges: 1 1 S -0.235807 2 F -0.661896 3 F -0.702478 4 O -0.902300 5 N -0.337983 6 N -0.672809 7 N -0.428723 8 N -0.633055 9 N -0.633899 10 C 0.715465 11 C 0.074686 12 C 0.320494 13 C -0.261903 14 C 0.019210 15 C 0.508760 16 C 0.726057 17 C 0.048099 18 C 0.082657 19 C -0.259757 20 C -0.197322 21 C 0.409873 22 C -0.014436 23 C 0.831120 24 C 0.420270 25 C 0.332965 26 C -0.223932 27 C -0.250456 28 C 0.103061 29 C 0.133069 30 C -0.194969 31 C 0.541443 32 H -0.000664 33 H -0.022407 34 H 0.053170 35 H 0.024472 36 H -0.015587 37 H -0.022711 38 H 0.503075 39 H 0.104755 40 H 0.098562 41 H 0.064821 42 H 0.110849 43 H 0.117521 44 H 0.073201 45 H 0.052199 46 H 0.098680 47 H 0.053347 48 H 0.051212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.235807 2 F -0.661896 3 F -0.702478 4 O -0.399224 5 N -0.337983 6 N -0.672809 7 N -0.428723 8 N -0.633055 9 N -0.633899 10 C 0.715465 11 C 0.074022 12 C 0.351257 13 C -0.261903 14 C 0.005384 15 C 0.508760 16 C 0.726057 17 C 0.152854 18 C 0.082657 19 C -0.161195 20 C -0.132501 21 C 0.520722 22 C 0.103085 23 C 0.831120 24 C 0.420270 25 C 0.406166 26 C -0.171733 27 C -0.151776 28 C 0.156408 29 C 0.184281 30 C -0.194969 31 C 0.541443 Electronic spatial extent (au): = 17587.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4114 Y= -3.4003 Z= 5.3916 Tot= 8.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.4643 YY= -190.6309 ZZ= -167.0961 XY= -5.9715 XZ= 25.8243 YZ= -5.6177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0672 YY= 12.7662 ZZ= 36.3010 XY= -5.9715 XZ= 25.8243 YZ= -5.6177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.2996 YYY= 6.6147 ZZZ= -37.4461 XYY= 13.1838 XXY= -144.4646 XXZ= 228.2372 XZZ= -28.1569 YZZ= 15.4990 YYZ= -36.4933 XYZ= 25.4919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25960.9054 YYYY= -3114.3010 ZZZZ= -1955.6151 XXXY= -793.4585 XXXZ= 1663.3289 YYYX= 359.1364 YYYZ= 38.5058 ZZZX= 25.3202 ZZZY= 152.9243 XXYY= -3939.8346 XXZZ= -3419.3280 YYZZ= -830.7755 XXYZ= 104.8635 YYXZ= 58.6803 ZZXY= -56.0064 N-N= 3.075361470984D+03 E-N=-1.035158928954D+04 KE= 1.781549793645D+03 Exact polarizability: 502.113 50.857 238.158 -40.546 -66.577 372.934 Approx polarizability: 570.776 59.272 282.571 -56.842 -90.906 493.763 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 --- -3.7312 -0.8842 -0.0011 0.0016 0.0018 7.2738 Low frequencies --- 10.7754 14.9734 22.6431 Diagonal vibrational polarizability: 69.2339313 190.6891447 76.6712094 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 -- 10.7125 14.8691 22.5861 Red. masses -- 6.4820 4.6068 7.7717 Frc consts -- 0.0004 0.0006 0.0023 IR Inten -- 0.4578 0.1994 0.4109 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.11 -0.02 -0.01 -0.08 -0.04 -0.03 0.04 -0.10 2 9 0.02 0.07 0.04 0.03 0.01 0.01 0.10 0.02 0.02 3 9 -0.04 0.06 0.11 -0.04 0.06 0.09 -0.06 -0.07 0.20 4 8 -0.00 -0.09 -0.06 -0.01 -0.03 -0.05 -0.07 0.06 -0.11 5 7 0.08 -0.00 -0.08 0.05 -0.01 -0.03 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.00 -0.01 -0.02 -0.02 0.03 0.05 -0.07 7 7 0.08 -0.04 -0.11 0.04 -0.02 -0.03 -0.13 0.03 -0.07 8 7 0.12 0.03 -0.11 0.07 0.01 -0.01 -0.10 -0.03 0.02 9 7 -0.06 0.19 0.08 -0.01 0.08 0.07 0.16 -0.13 0.17 10 6 0.01 -0.04 -0.03 0.00 -0.02 -0.03 -0.01 0.04 -0.08 11 6 -0.02 -0.04 -0.00 -0.01 -0.03 -0.04 0.02 0.05 -0.12 12 6 0.05 -0.01 -0.06 0.04 -0.02 -0.04 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.03 -0.07 0.01 -0.01 -0.02 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.06 -0.01 -0.01 -0.04 -0.04 0.01 0.05 -0.10 16 6 0.00 0.04 0.04 0.01 0.01 0.02 0.03 -0.00 0.04 17 6 -0.02 -0.04 0.01 -0.03 0.00 0.01 -0.10 -0.01 0.01 18 6 -0.02 -0.05 -0.00 -0.01 -0.02 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.06 0.07 -0.00 0.03 0.05 0.02 -0.03 0.11 20 6 -0.04 -0.02 0.04 -0.04 0.02 0.04 -0.11 -0.04 0.08 21 6 0.10 0.04 -0.09 0.07 0.00 -0.01 -0.02 -0.02 0.01 22 6 -0.01 -0.10 -0.01 -0.02 -0.05 -0.03 -0.02 0.03 -0.05 23 6 -0.03 0.03 0.07 -0.03 0.04 0.06 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.04 0.01 -0.00 25 6 0.11 -0.02 -0.12 0.05 -0.01 -0.02 -0.17 -0.01 -0.03 26 6 0.00 -0.15 -0.03 -0.06 0.22 0.08 0.02 -0.07 0.02 27 6 -0.06 0.17 0.07 0.04 -0.19 -0.06 0.09 0.06 0.02 28 6 -0.01 -0.10 -0.02 -0.06 0.24 0.10 0.05 -0.10 0.07 29 6 -0.07 0.22 0.08 0.04 -0.17 -0.04 0.12 0.03 0.06 30 6 -0.04 0.09 0.04 -0.01 0.04 0.03 0.10 -0.05 0.09 31 6 -0.06 0.15 0.06 -0.01 0.06 0.05 0.13 -0.10 0.13 32 1 -0.02 -0.02 0.00 -0.01 -0.03 -0.05 0.03 0.01 -0.14 33 1 0.06 -0.03 -0.09 0.04 -0.03 -0.06 0.03 0.08 -0.15 34 1 0.06 0.03 -0.04 0.05 -0.01 -0.03 0.09 0.03 -0.06 35 1 -0.02 -0.09 0.01 -0.00 -0.02 -0.05 0.05 0.12 -0.13 36 1 -0.04 -0.05 0.01 -0.01 -0.00 -0.06 0.06 0.09 -0.17 37 1 -0.06 -0.07 0.03 -0.03 -0.03 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.08 -0.08 -0.00 -0.03 -0.04 -0.11 0.05 -0.11 39 1 -0.03 -0.08 -0.01 -0.04 -0.01 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.10 0.10 0.01 0.04 0.06 0.07 -0.04 0.15 41 1 -0.05 -0.04 0.05 -0.06 0.03 0.05 -0.16 -0.05 0.10 42 1 0.11 0.08 -0.07 0.08 0.01 -0.00 0.05 -0.03 0.04 43 1 -0.01 -0.11 -0.02 -0.02 -0.08 -0.03 -0.04 0.02 -0.04 44 1 0.11 -0.04 -0.14 0.05 -0.01 -0.02 -0.25 -0.01 -0.03 45 1 0.03 -0.31 -0.08 -0.10 0.39 0.13 -0.02 -0.12 0.01 46 1 -0.08 0.27 0.10 0.07 -0.35 -0.11 0.10 0.13 -0.00 47 1 0.01 -0.21 -0.05 -0.10 0.41 0.16 0.04 -0.17 0.09 48 1 -0.10 0.37 0.13 0.07 -0.32 -0.09 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.9174 41.0251 49.0419 Red. masses -- 9.3950 7.6418 7.4458 Frc consts -- 0.0075 0.0076 0.0106 IR Inten -- 0.2129 1.8670 0.3215 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.04 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.02 -0.02 -0.01 -0.05 0.34 0.07 -0.01 0.08 -0.01 3 9 -0.03 0.37 0.04 0.07 -0.11 -0.07 -0.01 0.06 -0.02 4 8 0.06 -0.06 0.01 0.03 0.04 0.00 0.01 -0.08 -0.05 5 7 -0.05 -0.08 -0.01 -0.02 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.16 0.01 -0.04 -0.11 -0.11 -0.04 8 7 -0.26 -0.24 -0.10 -0.09 -0.02 0.09 0.16 0.01 0.25 9 7 0.01 0.05 -0.02 -0.02 0.05 -0.01 -0.02 0.09 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.03 0.00 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.05 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.02 -0.01 -0.05 -0.04 16 6 0.02 0.03 -0.00 -0.01 0.18 0.02 -0.01 0.04 -0.02 17 6 0.05 0.03 0.00 0.07 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.06 -0.01 -0.02 0.00 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.03 0.15 0.01 0.09 -0.17 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.02 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.03 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.05 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.25 -0.18 -0.09 -0.20 -0.02 0.01 -0.04 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.02 27 6 0.03 -0.01 0.01 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.00 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.02 32 1 0.04 -0.03 0.04 -0.02 0.08 0.04 -0.01 -0.07 -0.05 33 1 0.02 0.03 -0.03 0.06 0.11 -0.08 0.07 -0.08 -0.11 34 1 0.07 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.03 -0.01 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.06 0.01 -0.07 -0.06 37 1 0.04 -0.06 0.07 -0.05 0.02 0.06 -0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.01 0.00 0.10 -0.20 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.21 0.01 -0.02 0.23 0.02 -0.03 0.14 0.00 41 1 0.03 0.20 0.02 0.13 -0.31 -0.11 0.03 -0.12 -0.06 42 1 -0.11 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.04 0.03 0.06 -0.26 -0.06 -0.10 0.36 0.07 44 1 -0.33 -0.21 -0.12 -0.32 -0.05 -0.02 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.08 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.01 -0.02 -0.02 47 1 0.04 0.01 -0.02 0.00 0.04 0.00 -0.02 -0.04 -0.00 48 1 0.01 0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.3432 66.7205 71.9104 Red. masses -- 9.1375 6.2331 7.2337 Frc consts -- 0.0171 0.0163 0.0220 IR Inten -- 1.2539 0.3813 0.6317 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.01 -0.04 0.04 -0.03 0.12 -0.02 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.19 0.05 -0.17 0.01 0.03 3 9 0.01 -0.08 0.00 0.00 -0.01 0.02 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.05 -0.00 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.08 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.08 0.01 9 7 -0.02 0.38 0.19 0.02 -0.08 0.00 0.21 -0.05 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.04 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.09 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.02 0.06 0.04 0.02 -0.10 -0.02 -0.02 -0.13 0.00 18 6 0.04 -0.15 -0.09 -0.03 0.04 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.01 -0.01 0.10 0.04 -0.12 0.05 -0.02 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.12 -0.01 -0.08 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.01 -0.05 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.01 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.05 -0.01 0.03 0.06 -0.10 25 6 0.02 0.04 -0.01 0.15 0.01 0.12 0.07 0.01 0.02 26 6 0.04 -0.21 -0.08 -0.03 0.04 -0.00 0.01 0.05 -0.06 27 6 0.08 -0.24 -0.10 -0.02 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.05 0.07 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.12 0.01 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.08 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.03 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.02 0.03 0.03 -0.20 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.14 -0.31 -0.33 -0.23 -0.05 0.08 0.01 43 1 0.02 0.03 -0.05 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.25 0.09 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.06 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.07 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5368 123.4915 138.1313 Red. masses -- 5.7913 4.2233 7.9311 Frc consts -- 0.0311 0.0379 0.0892 IR Inten -- 3.2631 3.6241 7.1718 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.07 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.01 0.39 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.07 0.07 0.00 19 6 -0.05 0.04 0.01 0.05 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 -0.00 -0.01 0.03 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.05 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 -0.00 -0.00 -0.11 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.01 -0.14 -0.06 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.13 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.31 0.11 0.23 0.14 0.06 36 1 0.25 0.03 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.12 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.09 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.15 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.13 -0.00 0.24 0.23 0.03 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.08 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7220 162.3465 185.1972 Red. masses -- 8.0024 6.3267 6.9972 Frc consts -- 0.0987 0.0982 0.1414 IR Inten -- 6.8440 3.6353 1.8478 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.11 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.09 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.01 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.01 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.13 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.03 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.06 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.16 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.03 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.03 -0.15 -0.06 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.07 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.14 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.10 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.13 0.04 -0.03 -0.02 0.08 0.02 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.05 -0.06 39 1 -0.09 0.17 0.05 -0.09 0.12 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.06 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.19 0.02 -0.08 0.16 0.02 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.11 -0.01 -0.03 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.20 -0.08 -0.02 0.03 0.01 48 1 0.03 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3675 212.8300 224.9752 Red. masses -- 6.1376 4.0418 1.6020 Frc consts -- 0.1437 0.1079 0.0478 IR Inten -- 2.8462 4.3500 0.0729 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.06 -0.01 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.04 -0.12 -0.04 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.01 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 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.03 -0.00 25 6 -0.03 0.17 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.01 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.05 -0.03 -0.01 0.04 -0.00 0.01 33 1 0.03 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 35 1 0.11 0.01 -0.01 0.46 -0.05 0.24 -0.37 0.22 -0.21 36 1 0.00 0.21 -0.23 0.27 0.16 -0.26 -0.01 -0.46 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.15 0.10 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.05 0.10 -0.07 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.27 0.16 0.01 0.00 0.01 0.03 0.01 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.00 0.07 0.02 -0.19 -0.02 -0.03 0.00 47 1 0.00 -0.06 0.00 -0.15 -0.05 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 237.5366 239.3702 276.1904 Red. masses -- 2.5848 6.6315 6.5362 Frc consts -- 0.0859 0.2239 0.2938 IR Inten -- 0.4766 0.7669 0.8333 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.04 0.08 0.02 -0.00 0.02 -0.09 -0.04 0.10 2 9 0.01 0.03 -0.05 0.06 -0.28 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.00 0.03 0.05 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.03 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.04 0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.09 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.03 0.03 9 7 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.05 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.01 21 6 0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.08 -0.02 22 6 0.04 0.08 0.01 0.01 0.00 -0.00 -0.08 0.01 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.11 -0.10 27 6 0.01 0.03 -0.03 -0.00 0.00 -0.01 0.09 -0.12 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.05 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 0.02 -0.03 0.03 -0.00 -0.00 0.01 0.09 0.18 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.12 0.16 -0.01 32 1 -0.03 -0.07 -0.01 -0.00 -0.03 -0.01 -0.11 -0.03 -0.00 33 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.00 -0.01 0.07 -0.01 -0.00 35 1 -0.43 0.38 -0.25 -0.16 0.13 -0.10 -0.22 0.27 -0.07 36 1 -0.11 -0.24 0.23 -0.02 -0.16 0.12 -0.21 0.27 -0.05 37 1 0.42 0.19 -0.29 0.22 0.08 -0.08 -0.19 0.09 -0.28 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.04 -0.01 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.05 0.01 -0.01 0.07 -0.30 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.01 0.13 -0.16 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.00 0.01 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.06 0.02 -0.01 22 23 24 A A A Frequencies -- 282.8138 285.3139 299.3665 Red. masses -- 6.9730 4.7608 8.7833 Frc consts -- 0.3286 0.2283 0.4638 IR Inten -- 0.6144 0.5062 5.4347 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.04 -0.03 0.06 -0.08 2 9 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.00 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 -0.00 0.01 0.00 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.04 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.03 0.10 0.00 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.00 -0.03 -0.02 -0.07 -0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.03 -0.05 0.00 0.22 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.05 -0.05 -0.06 -0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.09 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.03 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.07 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.09 0.07 -0.02 -0.04 0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.00 35 1 0.01 -0.15 -0.02 0.20 -0.09 0.08 -0.02 0.17 0.02 36 1 -0.04 0.03 0.01 0.29 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.13 -0.08 0.04 0.43 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.02 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.01 0.43 0.09 -0.18 0.16 0.08 0.00 -0.19 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.07 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.04 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9163 338.6657 354.4335 Red. masses -- 7.8584 6.8026 4.3466 Frc consts -- 0.4709 0.4597 0.3217 IR Inten -- 2.6158 11.6148 4.1593 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.09 -0.03 -0.19 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.02 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.04 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.04 12 6 0.01 -0.04 -0.04 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.19 0.06 14 6 0.01 -0.08 0.05 0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.18 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.30 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.05 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.6625 397.3655 407.7750 Red. masses -- 6.2466 5.1203 2.8368 Frc consts -- 0.5446 0.4764 0.2779 IR Inten -- 0.8808 6.4613 1.4014 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.00 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 -0.01 0.04 0.01 7 7 -0.01 0.00 0.08 0.01 -0.05 0.02 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 0.01 0.03 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.04 0.03 -0.01 -0.02 -0.04 0.08 11 6 0.07 -0.05 -0.15 0.03 0.16 0.12 0.01 -0.07 0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.14 0.06 0.01 13 6 0.06 -0.08 -0.01 0.06 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 -0.01 -0.05 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.02 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.01 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.04 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.11 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.11 -0.04 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.01 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.10 -0.00 33 1 0.07 0.10 -0.11 0.06 0.08 -0.17 0.17 0.19 -0.38 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.47 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.06 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.16 -0.09 -0.02 0.19 0.08 -0.03 -0.07 -0.05 38 1 0.20 0.08 -0.01 -0.00 0.01 -0.05 -0.17 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.04 0.00 -0.08 41 1 -0.12 0.05 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.00 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.11 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.05 -0.04 0.22 0.07 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.04 -0.23 -0.06 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.23 -0.07 48 1 0.05 0.01 -0.02 0.05 -0.00 -0.02 -0.05 0.21 0.07 31 32 33 A A A Frequencies -- 409.2605 444.0099 468.5337 Red. masses -- 2.9550 6.0081 5.3665 Frc consts -- 0.2916 0.6979 0.6941 IR Inten -- 0.4759 0.5422 1.2743 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.00 -0.03 0.00 0.04 -0.00 2 9 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 -0.00 0.00 3 9 0.01 0.03 -0.04 -0.04 0.01 0.04 0.00 -0.00 -0.01 4 8 0.05 -0.04 -0.07 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 -0.00 0.13 -0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.00 0.05 0.01 0.14 0.00 -0.00 -0.02 0.02 0.04 12 6 -0.09 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 -0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.02 0.03 -0.06 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.04 0.01 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 -0.00 -0.01 -0.01 -0.05 0.08 -0.14 -0.06 0.30 0.11 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.16 0.05 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.17 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.04 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.05 -0.19 -0.06 29 6 -0.03 0.17 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.11 -0.12 0.24 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.30 -0.10 -0.13 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.03 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.06 0.04 -0.11 -0.06 -0.04 0.06 0.06 0.03 38 1 0.11 -0.03 -0.08 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.02 -0.00 0.05 -0.05 0.09 -0.04 0.03 -0.03 0.01 41 1 -0.03 -0.06 0.03 0.08 -0.06 -0.06 -0.02 0.00 0.02 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.08 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.37 0.11 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.07 -0.33 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.01 47 1 0.06 -0.34 -0.10 -0.11 -0.10 0.04 0.10 -0.45 -0.15 48 1 -0.07 0.37 0.11 0.19 -0.01 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9470 516.7850 526.6805 Red. masses -- 3.1550 6.4993 5.7870 Frc consts -- 0.4300 1.0227 0.9458 IR Inten -- 8.1096 5.0617 30.2893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.15 -0.04 -0.02 -0.06 0.21 -0.00 -0.01 0.02 20 6 -0.02 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.02 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.01 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.02 -0.04 48 1 0.02 0.02 -0.01 0.02 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2299 568.7608 569.4498 Red. masses -- 8.9259 5.0672 5.9522 Frc consts -- 1.5178 0.9658 1.1372 IR Inten -- 13.1782 9.9909 5.4911 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.03 0.04 -0.00 0.02 -0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.03 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.01 -0.09 -0.09 -0.09 0.08 -0.07 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 11 6 0.01 0.00 -0.01 0.01 0.03 -0.05 -0.04 -0.03 0.05 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.12 -0.00 0.00 -0.10 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.03 0.01 0.01 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.08 -0.05 -0.02 0.07 0.00 19 6 -0.00 -0.01 0.01 -0.03 -0.00 0.00 0.03 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.06 -0.02 0.13 -0.03 0.08 -0.01 0.00 -0.05 -0.04 23 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.15 0.02 0.05 0.08 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 0.01 0.06 0.07 0.07 -0.07 0.06 27 6 -0.17 -0.08 0.14 0.01 0.08 0.07 0.07 -0.07 0.05 28 6 -0.25 -0.04 -0.04 -0.05 -0.03 -0.10 -0.09 0.06 -0.14 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.11 -0.06 0.08 -0.17 30 6 0.08 0.03 -0.05 0.00 -0.19 -0.13 -0.09 0.17 -0.07 31 6 0.29 0.07 -0.05 0.06 0.24 0.31 0.22 -0.28 0.33 32 1 0.02 -0.01 0.00 0.02 0.01 -0.06 -0.05 -0.01 0.05 33 1 0.00 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.11 -0.08 0.02 0.11 0.09 36 1 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.04 0.01 -0.03 37 1 -0.01 -0.01 -0.01 -0.03 -0.02 0.04 0.05 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.04 -0.04 -0.07 0.11 0.05 0.10 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.02 40 1 -0.02 -0.02 -0.02 -0.04 0.02 0.01 0.05 -0.01 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 -0.02 -0.00 -0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.13 -0.03 0.03 -0.09 -0.06 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.04 0.41 0.18 0.26 -0.26 0.00 46 1 -0.12 -0.05 0.08 -0.10 0.36 0.24 0.02 -0.34 0.11 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.09 0.04 -0.07 -0.33 48 1 -0.33 -0.10 0.12 -0.17 0.23 -0.04 -0.16 -0.13 -0.24 40 41 42 A A A Frequencies -- 582.8925 585.2896 611.2386 Red. masses -- 4.9477 1.5141 5.4989 Frc consts -- 0.9904 0.3056 1.2104 IR Inten -- 4.9211 105.8188 5.5243 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.08 0.01 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 -0.00 -0.01 0.02 0.00 0.05 0.03 4 8 0.07 -0.03 0.01 -0.01 0.03 -0.04 0.02 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 -0.07 -0.01 0.01 0.03 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.11 -0.04 11 6 0.03 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.22 -0.03 -0.01 -0.06 0.01 0.11 -0.02 -0.03 16 6 -0.17 -0.08 -0.03 -0.06 0.02 0.00 -0.11 0.31 0.08 17 6 0.10 -0.00 0.08 0.04 -0.02 0.02 0.01 -0.02 0.00 18 6 0.01 -0.06 -0.04 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.05 -0.03 0.01 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.04 0.01 0.02 -0.00 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.01 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.10 0.04 0.01 -0.02 -0.01 -0.01 -0.02 0.01 25 6 0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.13 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 32 1 0.06 0.08 -0.13 -0.05 -0.02 0.03 0.17 -0.00 0.11 33 1 -0.02 0.01 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.01 -0.00 -0.03 -0.00 -0.05 -0.07 0.09 -0.10 -0.06 35 1 -0.01 -0.26 -0.18 0.02 0.09 0.07 -0.05 0.09 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.23 0.15 37 1 -0.06 0.01 0.15 0.02 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.19 -0.01 -0.03 0.76 0.22 0.51 -0.26 -0.00 -0.01 39 1 0.18 0.01 0.16 0.09 0.00 0.07 0.00 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.07 -0.07 -0.03 -0.07 -0.00 -0.02 41 1 0.18 0.02 0.03 0.06 0.02 0.02 -0.09 0.48 0.11 42 1 0.02 -0.00 0.01 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.23 -0.02 -0.00 -0.07 0.03 0.03 -0.03 -0.14 44 1 0.00 -0.01 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.25 -0.07 -0.01 0.05 0.01 -0.03 0.01 0.04 46 1 0.04 -0.24 -0.06 -0.01 0.05 0.00 -0.01 0.01 0.04 47 1 0.02 -0.25 -0.07 0.01 0.06 0.02 -0.06 0.02 0.02 48 1 0.01 -0.22 -0.06 0.01 0.05 0.01 -0.05 0.02 0.01 43 44 45 A A A Frequencies -- 614.3183 623.6168 637.9058 Red. masses -- 2.5129 5.1556 3.4739 Frc consts -- 0.5587 1.1813 0.8329 IR Inten -- 48.4456 17.9054 15.9077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.03 -0.11 0.01 -0.03 -0.05 -0.03 -0.01 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.06 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.09 -0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.01 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.10 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.01 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.04 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.08 0.00 -0.01 0.11 0.07 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.06 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.03 0.02 -0.04 0.02 0.04 0.06 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.17 -0.05 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.06 0.04 0.01 0.01 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.07 0.05 0.02 0.05 0.08 -0.12 -0.08 35 1 -0.02 -0.09 -0.08 -0.02 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.06 0.06 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.06 -0.05 -0.03 -0.03 -0.05 -0.07 -0.05 -0.06 -0.16 38 1 0.68 0.14 0.48 0.13 0.04 0.18 -0.35 -0.02 -0.05 39 1 -0.07 0.01 -0.08 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.14 -0.05 0.02 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.09 -0.03 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.18 0.13 43 1 0.00 0.12 -0.07 -0.10 0.36 0.20 -0.03 0.14 0.01 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.07 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 -0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.02 -0.05 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.2029 661.4343 685.3773 Red. masses -- 7.1856 4.1575 3.9819 Frc consts -- 1.8397 1.0717 1.1020 IR Inten -- 0.3814 13.5853 16.0246 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.12 0.16 0.02 0.03 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.04 8 7 0.02 0.03 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.04 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 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.01 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.03 -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 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.12 -0.07 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 -0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.02 -0.13 -0.04 0.18 0.02 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.02 0.13 0.02 0.05 42 1 -0.15 -0.09 -0.11 -0.52 -0.27 -0.37 -0.22 -0.17 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.28 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 0.00 47 1 -0.26 -0.05 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.08 48 1 0.13 0.08 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.1336 705.6486 718.3316 Red. masses -- 3.9026 5.6118 4.6680 Frc consts -- 1.0983 1.6464 1.4192 IR Inten -- 31.0259 12.0130 10.6147 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.00 -0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.03 0.01 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.02 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.07 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.21 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.06 -0.03 0.05 -0.26 -0.06 17 6 -0.04 -0.01 -0.01 0.10 -0.01 -0.00 0.02 -0.09 -0.02 18 6 0.02 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.00 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.01 -0.05 -0.01 31 6 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.01 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.09 -0.02 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.04 0.20 0.04 -0.00 0.11 0.05 -0.02 0.13 0.01 44 1 -0.50 -0.38 -0.37 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.0754 749.5096 762.4689 Red. masses -- 1.9516 7.3396 5.0023 Frc consts -- 0.6213 2.4293 1.7134 IR Inten -- 25.1584 3.6061 8.5126 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.02 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.15 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.05 -0.04 0.07 -0.14 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.01 -0.02 -0.01 0.03 -0.03 0.18 -0.00 0.04 0.04 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.09 -0.05 15 6 0.01 -0.04 -0.03 -0.01 -0.02 -0.07 0.03 0.05 0.09 16 6 -0.00 0.02 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 -0.01 -0.32 -0.17 0.39 -0.03 -0.03 0.07 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.08 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.02 -0.10 -0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.09 -0.06 -0.04 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.21 -0.35 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.05 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.82 0.21 -0.01 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.20 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0086 776.5212 778.0588 Red. masses -- 3.2315 2.0561 6.7309 Frc consts -- 1.1377 0.7305 2.4007 IR Inten -- 24.9225 35.1732 8.7852 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.04 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.06 0.02 0.03 -0.11 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.17 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.01 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.03 -0.04 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.02 -0.11 -0.08 0.02 -0.02 0.01 36 1 -0.13 0.13 0.38 -0.03 0.01 0.10 0.02 -0.10 -0.06 37 1 -0.16 0.03 0.20 -0.04 0.04 0.11 0.02 0.06 0.10 38 1 0.10 -0.03 0.07 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.16 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.01 0.01 0.01 -0.02 -0.01 41 1 0.03 -0.14 -0.03 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.00 43 1 0.04 -0.18 -0.11 -0.16 0.78 0.18 0.05 -0.10 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.15 -0.05 -0.05 0.27 0.09 -0.25 -0.18 0.26 46 1 0.04 -0.16 -0.03 -0.07 0.29 0.10 -0.40 -0.16 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.03 0.03 -0.15 58 59 60 A A A Frequencies -- 833.3518 841.0855 848.0195 Red. masses -- 1.3998 1.4114 1.3631 Frc consts -- 0.5727 0.5883 0.5775 IR Inten -- 1.2840 64.8478 10.8858 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.06 0.02 -0.01 0.04 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 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.02 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.15 0.03 -0.00 0.00 0.00 40 1 0.12 -0.52 -0.13 -0.17 0.78 0.19 -0.00 0.00 0.00 41 1 -0.13 0.65 0.16 -0.10 0.48 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.03 0.02 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.20 46 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.24 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.25 -0.08 61 62 63 A A A Frequencies -- 859.7976 868.9787 871.3677 Red. masses -- 5.1029 1.4099 1.6083 Frc consts -- 2.2226 0.6273 0.7195 IR Inten -- 36.5240 14.7986 30.0023 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.02 0.01 7 7 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 9 7 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.02 -0.07 -0.02 19 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.09 -0.01 -0.00 0.00 0.00 0.03 0.00 23 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.12 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.13 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.00 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 29 6 0.01 -0.03 0.16 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.02 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.14 -0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 41 1 0.05 -0.13 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.66 0.51 0.50 -0.00 -0.00 -0.00 43 1 0.60 0.18 -0.25 -0.01 -0.00 0.00 0.03 -0.06 -0.03 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.09 -0.08 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.09 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.21 0.02 0.01 0.00 0.00 -0.00 -0.03 0.14 0.04 48 1 -0.12 -0.16 0.12 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.6227 912.1467 919.1114 Red. masses -- 1.3998 2.9328 4.7579 Frc consts -- 0.6719 1.4377 2.3681 IR Inten -- 5.0846 21.5963 5.7493 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.00 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 -0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.18 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.15 0.11 0.21 35 1 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.10 -0.08 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.02 0.02 -0.04 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.02 -0.02 0.02 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.06 0.02 42 1 -0.11 -0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 0.51 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.02 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.14 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9693 974.7195 975.5107 Red. masses -- 2.3937 5.1179 1.3265 Frc consts -- 1.3133 2.8649 0.7437 IR Inten -- 1.4962 28.9531 0.0247 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 -0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.00 -0.10 0.16 -0.01 0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.20 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.11 -0.04 29 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.20 0.17 0.00 0.03 0.02 0.00 0.00 0.00 33 1 0.05 -0.13 -0.05 -0.01 -0.00 -0.06 0.00 0.00 0.00 34 1 0.04 -0.18 -0.05 0.10 -0.15 0.04 -0.00 0.00 -0.00 35 1 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.02 -0.16 0.00 -0.00 -0.02 0.00 -0.00 -0.00 37 1 0.04 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.14 0.55 0.11 -0.15 0.35 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.07 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.36 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.11 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.22 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.9026 984.0297 996.9731 Red. masses -- 1.9206 2.3798 1.3247 Frc consts -- 1.0866 1.3577 0.7758 IR Inten -- 36.5478 42.8103 0.2503 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.04 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.04 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 8 7 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.03 -0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 -0.04 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.05 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.06 0.00 -0.00 0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.10 -0.06 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.12 0.00 -0.09 0.16 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.01 -0.21 -0.13 -0.02 0.19 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.18 -0.00 -0.00 -0.00 34 1 -0.03 0.08 0.01 0.12 -0.01 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.03 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.65 -0.02 -0.16 -0.50 -0.36 -0.00 0.00 0.00 40 1 -0.18 0.08 -0.20 -0.28 -0.02 -0.38 0.00 0.00 0.00 41 1 0.08 -0.37 0.02 -0.09 0.21 0.26 -0.00 -0.00 -0.00 42 1 0.04 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 44 1 0.03 -0.04 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.13 0.71 0.21 47 1 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 48 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.12 -0.60 -0.18 73 74 75 A A A Frequencies -- 1011.8215 1028.5883 1031.7350 Red. masses -- 2.6414 2.4404 3.1209 Frc consts -- 1.5933 1.5212 1.9573 IR Inten -- 49.4092 83.6287 6.1756 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 -0.01 -0.00 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.02 6 7 -0.00 0.00 -0.02 0.02 0.03 -0.09 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.09 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.16 -0.14 0.05 -0.03 0.03 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.01 0.00 12 6 -0.14 -0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.03 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.03 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 -0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.11 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.29 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.11 -0.06 -0.03 0.08 44 1 -0.07 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.04 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 0.38 0.00 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.06 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.02 -0.05 0.03 0.14 -0.40 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.9285 1062.3761 1072.6819 Red. masses -- 3.1655 3.9726 2.2840 Frc consts -- 2.0015 2.6417 1.5484 IR Inten -- 31.2882 96.9442 10.9334 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.02 0.01 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.07 0.06 -0.03 0.16 7 7 -0.15 -0.02 0.23 -0.06 0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.12 -0.08 0.09 0.20 0.08 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.01 12 6 -0.03 0.06 0.04 -0.14 -0.07 -0.02 0.01 -0.02 -0.04 13 6 -0.04 0.03 0.00 0.20 0.01 0.01 0.00 -0.01 0.01 14 6 -0.02 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.01 -0.01 -0.02 -0.11 0.03 -0.16 -0.00 0.03 -0.09 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 0.00 0.01 17 6 0.01 -0.02 -0.00 -0.02 0.01 0.04 0.01 0.01 -0.02 18 6 -0.03 -0.01 0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.10 0.01 0.01 -0.02 20 6 0.01 0.00 0.02 -0.04 0.02 -0.12 -0.01 -0.00 0.00 21 6 0.11 -0.05 -0.11 0.09 -0.03 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.06 0.01 -0.00 0.02 -0.03 0.01 -0.03 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.01 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.17 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.21 -0.16 -0.12 0.17 -0.12 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.20 -0.08 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.17 0.01 0.08 -0.04 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.14 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6696 1117.9690 1130.6886 Red. masses -- 2.9661 2.2366 1.8053 Frc consts -- 2.1403 1.6470 1.3599 IR Inten -- 4.2218 104.6667 24.1723 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.07 0.02 0.01 -0.03 0.02 0.02 -0.03 5 7 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 6 7 0.10 0.03 -0.03 0.03 -0.00 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.05 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.07 11 6 -0.03 -0.11 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.03 12 6 0.01 0.03 0.06 0.03 0.01 0.00 0.04 0.00 -0.02 13 6 0.05 0.02 -0.07 0.03 0.03 -0.03 0.01 0.01 -0.03 14 6 -0.05 0.05 0.04 0.11 -0.03 -0.08 -0.06 -0.00 0.01 15 6 0.12 0.01 0.15 -0.01 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.02 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -0.03 0.05 -0.01 -0.01 0.01 0.03 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.04 30 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.21 -0.10 -0.22 -0.12 0.05 0.09 0.32 -0.00 0.15 33 1 0.01 0.08 0.02 0.04 -0.08 0.08 0.07 -0.18 0.06 34 1 0.02 -0.05 0.03 -0.08 0.11 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.02 0.10 -0.12 -0.27 -0.40 0.09 0.11 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.18 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.17 -0.10 0.11 0.09 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.20 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.45 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.05 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 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 -- 1143.9029 1161.6074 1169.4130 Red. masses -- 1.4119 1.7951 2.1253 Frc consts -- 1.0885 1.4271 1.7124 IR Inten -- 6.8572 62.3259 24.8304 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.00 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.07 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.04 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.36 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.05 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.11 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.37 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.12 -0.07 -0.09 43 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.05 -0.21 0.13 0.16 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.43 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.29 -0.14 0.28 0.01 0.00 -0.00 -0.01 0.00 -0.01 48 1 0.50 0.10 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1172.9403 1195.9747 1204.9589 Red. masses -- 1.7778 2.4547 1.3582 Frc consts -- 1.4411 2.0687 1.1619 IR Inten -- 55.4366 21.4547 14.1678 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.01 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.02 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.00 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 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.03 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.06 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.07 0.17 0.01 0.09 -0.13 -0.04 -0.00 0.00 -0.00 35 1 -0.02 0.04 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.03 0.00 -0.01 0.17 0.04 0.00 -0.02 -0.01 37 1 0.00 -0.02 -0.04 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.00 0.02 -0.33 -0.02 -0.34 0.02 0.00 0.02 40 1 -0.04 -0.00 -0.02 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.48 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.40 0.61 -0.09 0.02 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.03 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.41 0.15 0.38 -0.05 0.02 0.04 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.05 0.01 0.01 0.38 0.05 0.06 46 1 0.00 0.00 -0.01 0.04 0.03 -0.08 0.13 0.11 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.33 -0.22 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.50 -0.07 -0.07 88 89 90 A A A Frequencies -- 1227.8859 1235.3455 1242.5763 Red. masses -- 2.5858 1.7551 1.8259 Frc consts -- 2.2970 1.5781 1.6610 IR Inten -- 38.0462 55.6962 1.9447 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.00 0.02 0.05 -0.03 -0.05 -0.02 0.03 -0.01 6 7 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.01 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 -0.00 13 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 -0.00 0.01 22 6 0.08 0.03 -0.05 -0.01 -0.00 0.00 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.08 -0.02 -0.01 0.02 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.03 28 6 0.09 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.04 30 6 0.20 0.07 -0.10 0.07 0.02 -0.03 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 32 1 0.02 -0.05 -0.00 -0.10 0.15 0.06 -0.01 -0.01 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.12 -0.11 0.02 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.18 -0.02 -0.02 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 -0.01 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.10 -0.00 -0.15 -0.01 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.09 -0.03 -0.00 -0.02 41 1 -0.01 -0.00 -0.00 0.04 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.44 0.03 0.13 -0.17 0.01 43 1 -0.41 -0.17 0.34 0.08 0.03 -0.07 0.50 0.21 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.25 -0.16 0.10 0.11 45 1 -0.36 -0.09 0.07 -0.19 -0.04 0.01 -0.43 -0.08 -0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.22 47 1 0.17 0.07 -0.12 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.20 0.05 -0.04 -0.05 -0.01 -0.00 -0.27 -0.06 0.01 91 92 93 A A A Frequencies -- 1250.4745 1264.0103 1305.0272 Red. masses -- 2.4334 1.8404 3.9506 Frc consts -- 2.2419 1.7325 3.9641 IR Inten -- 16.7925 24.5576 81.4302 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.02 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.04 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.8745 1317.8899 1334.0568 Red. masses -- 3.5079 2.8723 1.9366 Frc consts -- 3.5570 2.9392 2.0307 IR Inten -- 16.0615 49.7202 9.9273 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.01 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.05 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.04 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.02 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.06 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.01 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.01 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.02 -0.04 0.28 0.02 0.03 -0.13 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.08 0.16 -0.02 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 -0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.04 -0.06 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.07 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8629 1345.7431 1356.6212 Red. masses -- 2.1889 3.2099 2.7492 Frc consts -- 2.3084 3.4250 2.9811 IR Inten -- 5.6560 31.7352 15.6495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.01 0.00 0.00 -0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.13 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.01 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.09 -0.00 -0.06 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 0.04 -0.05 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.10 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.22 0.00 -0.00 0.00 0.01 -0.00 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 -0.02 0.01 -0.02 0.29 0.16 0.04 0.52 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.35 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.26 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 -0.00 -0.03 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.13 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.02 0.03 -0.14 -0.09 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9653 1373.2421 1397.3752 Red. masses -- 3.1638 1.5608 2.3250 Frc consts -- 3.4526 1.7342 2.6749 IR Inten -- 1.4156 10.5098 40.6128 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.05 -0.02 0.09 6 7 -0.10 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.00 -0.01 0.01 0.03 -0.02 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.04 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.11 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.16 -0.03 -0.20 -0.16 -0.26 33 1 -0.06 0.26 0.10 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.04 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.04 -0.02 0.01 -0.02 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.01 38 1 0.01 0.00 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.01 0.04 -0.04 -0.12 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.02 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.17 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.7758 1411.1333 1440.1574 Red. masses -- 1.5043 1.2446 1.3951 Frc consts -- 1.7515 1.4602 1.7048 IR Inten -- 22.3707 1.8366 189.2682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 8 7 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.03 -0.02 0.02 -0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 -0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 14 6 0.03 0.05 0.05 0.02 -0.07 -0.09 -0.01 -0.01 -0.01 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.00 -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 0.63 -0.10 0.49 0.30 -0.06 0.23 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.12 34 1 0.00 0.17 0.07 -0.00 0.02 0.01 0.04 0.27 0.13 35 1 -0.15 -0.20 -0.23 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.13 -0.11 -0.14 -0.22 0.30 0.36 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.23 -0.04 0.13 0.52 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.05 0.01 -0.08 -0.47 -0.06 0.75 39 1 0.02 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.08 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.02 45 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1450.6382 1460.0184 1488.5261 Red. masses -- 3.1042 3.7870 1.3957 Frc consts -- 3.8487 4.7563 1.8221 IR Inten -- 16.4382 29.6710 29.5588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 5 7 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.08 -0.06 -0.06 6 7 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 8 7 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.01 0.01 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.07 0.06 -0.04 13 6 0.00 -0.00 0.00 0.01 0.04 -0.14 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.02 0.00 -0.02 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.01 0.02 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.03 0.06 -0.02 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.02 24 6 0.09 -0.01 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 26 6 0.18 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.22 0.54 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.30 -0.06 -0.01 0.09 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.03 0.04 45 1 -0.49 -0.05 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.12 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.12 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.46 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.8989 1498.7608 1505.4744 Red. masses -- 2.2196 1.0560 1.1062 Frc consts -- 2.9263 1.3975 1.4771 IR Inten -- 24.9049 6.9837 13.6402 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.02 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.05 0.50 -0.42 0.00 -0.04 0.05 0.01 -0.06 0.03 34 1 -0.34 -0.14 -0.16 0.04 -0.01 0.01 0.02 0.01 0.01 35 1 0.16 -0.13 0.07 -0.05 -0.34 -0.17 0.55 -0.28 0.31 36 1 -0.07 0.08 0.11 -0.03 0.60 -0.21 -0.20 -0.13 0.46 37 1 0.18 0.05 -0.09 0.60 0.26 0.06 0.21 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.05 0.05 0.01 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.05 -0.16 0.09 -0.00 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.03 48 1 0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 0.01 -0.01 112 113 114 A A A Frequencies -- 1511.0073 1531.2955 1555.9388 Red. masses -- 3.4207 3.3019 3.7560 Frc consts -- 4.6015 4.5617 5.3575 IR Inten -- 0.6532 152.0773 95.4446 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.04 22 6 0.08 0.07 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.08 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.11 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.17 -0.12 0.08 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.18 0.05 -0.09 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.46 0.02 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.05 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.44 -0.07 43 1 -0.32 -0.08 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.23 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.16 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.22 -0.13 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.34 -0.08 0.06 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1560.2749 1562.8534 1604.9285 Red. masses -- 7.8833 3.3761 6.8738 Frc consts -- 11.3074 4.8585 10.4319 IR Inten -- 39.2091 41.6757 0.1019 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.01 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.53 0.15 -0.16 0.05 0.01 -0.01 0.11 0.04 -0.05 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.03 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.17 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.14 0.06 -0.28 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.26 -0.03 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.02 0.02 37 1 0.12 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.03 -0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.01 0.50 0.09 -0.01 0.28 0.10 -0.15 46 1 0.11 0.05 -0.08 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.07 -0.01 -0.02 0.26 0.14 -0.30 0.31 0.12 -0.20 48 1 0.16 0.05 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.2437 1658.0794 1666.5391 Red. masses -- 8.4078 5.6987 7.3904 Frc consts -- 13.3275 9.2307 12.0934 IR Inten -- 77.8280 173.5268 154.9018 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.05 0.10 -0.35 0.00 0.00 -0.00 -0.22 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.08 0.21 -0.00 -0.00 0.00 0.36 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.33 -0.08 0.03 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.13 0.45 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.33 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.30 0.07 -0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.28 -0.03 -0.14 -0.00 -0.00 0.00 0.31 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2334.7903 3066.3815 3100.0411 Red. masses -- 12.6837 1.0357 1.0839 Frc consts -- 40.7372 5.7376 6.1372 IR Inten -- 240.2223 30.2238 5.3081 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.01 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.27 -0.18 0.32 0.06 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.22 0.01 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.24 0.57 -0.21 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3104.3380 3137.2087 3163.6834 Red. masses -- 1.0629 1.1029 1.1024 Frc consts -- 6.0348 6.3954 6.5010 IR Inten -- 25.9938 36.1524 18.1439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.05 0.09 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.39 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.35 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3178.7672 3208.2350 3213.6835 Red. masses -- 1.1041 1.0883 1.0904 Frc consts -- 6.5729 6.5997 6.6352 IR Inten -- 1.4933 8.7623 5.2130 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.24 0.77 0.00 0.02 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.00 -0.18 47 1 -0.00 0.00 -0.00 -0.48 0.01 -0.32 0.07 -0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.0043 3223.6551 3234.3266 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7054 6.6708 6.7408 IR Inten -- 9.8553 1.5851 1.5684 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.18 0.55 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.79 -0.01 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.10 0.30 133 134 135 A A A Frequencies -- 3236.3980 3240.4860 3271.3183 Red. masses -- 1.0936 1.0937 1.0966 Frc consts -- 6.7492 6.7667 6.9145 IR Inten -- 4.3165 0.5960 4.4445 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.55 -0.26 0.60 0.07 0.03 -0.07 -0.00 -0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.17 -0.07 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.08 -0.19 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.0329 3280.2961 3575.5488 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9757 6.9405 8.0405 IR Inten -- 1.3741 4.4343 504.6161 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 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.98 -0.10 39 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.38 -0.33 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.06 0.76 -0.00 -0.00 0.00 44 1 -0.00 0.16 -0.15 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6707.76194******************** X 0.99972 0.01841 -0.01481 Y -0.01202 0.93594 0.35196 Z 0.02034 -0.35169 0.93590 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01291 0.00298 0.00283 Rotational constants (GHZ): 0.26905 0.06209 0.05894 Zero-point vibrational energy 939740.6 (Joules/Mol) 224.60339 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.41 21.39 32.50 53.12 59.03 (Kelvin) 70.56 81.07 96.00 103.46 137.46 177.68 198.74 208.22 233.58 266.46 286.85 306.21 323.69 341.76 344.40 397.38 406.91 410.50 430.72 458.85 487.26 509.95 553.44 571.72 586.70 588.83 638.83 674.12 691.98 743.54 757.78 772.95 818.32 819.31 838.65 842.10 879.44 883.87 897.25 917.80 948.45 951.66 986.11 994.39 1015.27 1033.52 1057.61 1078.38 1097.02 1112.19 1117.24 1119.45 1199.01 1210.13 1220.11 1237.06 1250.27 1253.70 1298.67 1312.38 1322.40 1388.38 1402.40 1403.54 1409.86 1415.80 1434.42 1455.79 1479.91 1484.44 1490.47 1528.52 1543.35 1592.25 1608.51 1626.81 1645.82 1671.29 1682.52 1687.60 1720.74 1733.67 1766.65 1777.39 1787.79 1799.15 1818.63 1877.64 1887.49 1896.15 1919.41 1924.89 1936.22 1951.88 1958.13 1975.79 2010.51 2022.60 2030.31 2072.07 2087.14 2100.64 2141.66 2152.26 2156.38 2166.04 2174.00 2203.19 2238.65 2244.89 2248.60 2309.13 2359.94 2385.61 2397.78 3359.24 4411.84 4460.27 4466.45 4513.74 4551.83 4573.54 4615.93 4623.77 4637.18 4638.12 4653.47 4656.45 4662.34 4706.70 4719.24 4719.61 5144.42 Zero-point correction= 0.357928 (Hartree/Particle) Thermal correction to Energy= 0.384466 Thermal correction to Enthalpy= 0.385410 Thermal correction to Gibbs Free Energy= 0.297109 Sum of electronic and zero-point Energies= -1795.085270 Sum of electronic and thermal Energies= -1795.058733 Sum of electronic and thermal Enthalpies= -1795.057788 Sum of electronic and thermal Free Energies= -1795.146090 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.256 101.842 185.846 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.032 Vibrational 239.479 95.880 104.699 Vibration 1 0.593 1.987 7.874 Vibration 2 0.593 1.986 7.223 Vibration 3 0.593 1.985 6.393 Vibration 4 0.594 1.982 5.418 Vibration 5 0.594 1.981 5.209 Vibration 6 0.595 1.978 4.856 Vibration 7 0.596 1.975 4.581 Vibration 8 0.598 1.970 4.248 Vibration 9 0.598 1.967 4.100 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.045 Vibration 12 0.614 1.915 2.830 Vibration 13 0.616 1.908 2.740 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.275 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.517 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.218 Vibration 27 0.730 1.566 1.146 Vibration 28 0.754 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.929 Vibration 32 0.804 1.374 0.814 Vibration 33 0.826 1.320 0.742 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.617 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.099 0.507 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.063 0.476 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.218567-136 -136.660415 -314.672233 Total V=0 0.944106D+28 27.975021 64.414866 Vib (Bot) 0.220006-152 -152.657566 -351.507036 Vib (Bot) 1 0.193421D+02 1.286503 2.962282 Vib (Bot) 2 0.139336D+02 1.144062 2.634301 Vib (Bot) 3 0.917035D+01 0.962386 2.215975 Vib (Bot) 4 0.560578D+01 0.748636 1.723798 Vib (Bot) 5 0.504293D+01 0.702683 1.617987 Vib (Bot) 6 0.421561D+01 0.624861 1.438795 Vib (Bot) 7 0.366660D+01 0.564263 1.299264 Vib (Bot) 8 0.309249D+01 0.490308 1.128975 Vib (Bot) 9 0.286730D+01 0.457472 1.053369 Vib (Bot) 10 0.214996D+01 0.332431 0.765451 Vib (Bot) 11 0.165347D+01 0.218397 0.502877 Vib (Bot) 12 0.147278D+01 0.168139 0.387153 Vib (Bot) 13 0.140319D+01 0.147116 0.338748 Vib (Bot) 14 0.124437D+01 0.094948 0.218626 Vib (Bot) 15 0.108255D+01 0.034449 0.079322 Vib (Bot) 16 0.100038D+01 0.000165 0.000379 Vib (Bot) 17 0.932150D+00 -0.030514 -0.070262 Vib (Bot) 18 0.877372D+00 -0.056816 -0.130824 Vib (Bot) 19 0.826398D+00 -0.082811 -0.190679 Vib (Bot) 20 0.819387D+00 -0.086511 -0.199199 Vib (Bot) 21 0.697511D+00 -0.156449 -0.360237 Vib (Bot) 22 0.678804D+00 -0.168256 -0.387424 Vib (Bot) 23 0.671957D+00 -0.172659 -0.397561 Vib (Bot) 24 0.635490D+00 -0.196892 -0.453360 Vib (Bot) 25 0.589822D+00 -0.229279 -0.527934 Vib (Bot) 26 0.548745D+00 -0.260629 -0.600121 Vib (Bot) 27 0.519043D+00 -0.284797 -0.655769 Vib (Bot) 28 0.468498D+00 -0.329292 -0.758223 Vib (Bot) 29 0.449408D+00 -0.347360 -0.799825 Vib (Bot) 30 0.434593D+00 -0.361918 -0.833346 Vib (Bot) 31 0.432536D+00 -0.363978 -0.838091 Vib (Bot) 32 0.388095D+00 -0.411062 -0.946506 Vib (Bot) 33 0.360448D+00 -0.443157 -1.020407 Vib (Bot) 34 0.347461D+00 -0.459094 -1.057102 Vib (Bot) 35 0.313262D+00 -0.504093 -1.160717 Vib (Bot) 36 0.304592D+00 -0.516282 -1.188782 Vib (Bot) 37 0.295682D+00 -0.529175 -1.218469 Vib (Bot) 38 0.270928D+00 -0.567145 -1.305901 Vib (Bot) 39 0.270417D+00 -0.567966 -1.307791 Vib (Bot) 40 0.260666D+00 -0.583916 -1.344516 Vib (Bot) 41 0.258972D+00 -0.586747 -1.351034 Vib (Bot) 42 0.241462D+00 -0.617151 -1.421042 Vib (Bot) 43 0.239479D+00 -0.620732 -1.429288 Vib (V=0) 0.950318D+12 11.977869 27.580063 Vib (V=0) 1 0.198485D+02 1.297728 2.988129 Vib (V=0) 2 0.144425D+02 1.159643 2.670178 Vib (V=0) 3 0.968397D+01 0.986053 2.270472 Vib (V=0) 4 0.612803D+01 0.787321 1.812874 Vib (V=0) 5 0.556766D+01 0.745672 1.716974 Vib (V=0) 6 0.474516D+01 0.676251 1.557126 Vib (V=0) 7 0.420053D+01 0.623304 1.435211 Vib (V=0) 8 0.363265D+01 0.560223 1.289961 Vib (V=0) 9 0.341056D+01 0.532826 1.226878 Vib (V=0) 10 0.270734D+01 0.432543 0.995966 Vib (V=0) 11 0.222742D+01 0.347802 0.800843 Vib (V=0) 12 0.205534D+01 0.312884 0.720442 Vib (V=0) 13 0.198961D+01 0.298768 0.687939 Vib (V=0) 14 0.184106D+01 0.265068 0.610343 Vib (V=0) 15 0.169244D+01 0.228514 0.526173 Vib (V=0) 16 0.161837D+01 0.209079 0.481422 Vib (V=0) 17 0.155778D+01 0.192507 0.443263 Vib (V=0) 18 0.150984D+01 0.178932 0.412005 Vib (V=0) 19 0.146588D+01 0.166100 0.382459 Vib (V=0) 20 0.145989D+01 0.164321 0.378363 Vib (V=0) 21 0.135821D+01 0.132966 0.306166 Vib (V=0) 22 0.134307D+01 0.128100 0.294961 Vib (V=0) 23 0.133757D+01 0.126317 0.290856 Vib (V=0) 24 0.130861D+01 0.116810 0.268964 Vib (V=0) 25 0.127323D+01 0.104908 0.241560 Vib (V=0) 26 0.124238D+01 0.094253 0.217025 Vib (V=0) 27 0.122070D+01 0.086608 0.199423 Vib (V=0) 28 0.118519D+01 0.073789 0.169906 Vib (V=0) 29 0.117229D+01 0.069033 0.158955 Vib (V=0) 30 0.116247D+01 0.065383 0.150550 Vib (V=0) 31 0.116113D+01 0.064879 0.149390 Vib (V=0) 32 0.113294D+01 0.054208 0.124819 Vib (V=0) 33 0.111638D+01 0.047812 0.110090 Vib (V=0) 34 0.110888D+01 0.044883 0.103346 Vib (V=0) 35 0.109003D+01 0.037438 0.086203 Vib (V=0) 36 0.108547D+01 0.035618 0.082014 Vib (V=0) 37 0.108089D+01 0.033780 0.077781 Vib (V=0) 38 0.106868D+01 0.028850 0.066429 Vib (V=0) 39 0.106844D+01 0.028751 0.066201 Vib (V=0) 40 0.106387D+01 0.026888 0.061911 Vib (V=0) 41 0.106309D+01 0.026569 0.061177 Vib (V=0) 42 0.105525D+01 0.023356 0.053779 Vib (V=0) 43 0.105439D+01 0.023002 0.052964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276572D+08 7.441808 17.135397 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003200 -0.000002282 2 9 0.000000436 -0.000002771 -0.000000750 3 9 -0.000000078 0.000000776 -0.000000170 4 8 -0.000000266 0.000001488 0.000000613 5 7 -0.000000205 -0.000001245 0.000003125 6 7 0.000000171 -0.000000103 -0.000001440 7 7 -0.000000478 0.000000253 0.000003952 8 7 -0.000000445 -0.000001456 0.000005579 9 7 -0.000000419 0.000003363 -0.000000018 10 6 0.000000004 -0.000000057 0.000000099 11 6 0.000000262 -0.000000483 -0.000001755 12 6 0.000000039 -0.000001527 0.000001386 13 6 -0.000000021 0.000000156 0.000000020 14 6 0.000000208 0.000001064 -0.000003011 15 6 0.000000329 -0.000001062 -0.000001764 16 6 0.000000193 -0.000001193 -0.000000391 17 6 -0.000000264 0.000001745 0.000000364 18 6 0.000000305 -0.000000992 -0.000001598 19 6 0.000000184 -0.000001028 -0.000000469 20 6 -0.000000289 0.000001976 0.000000307 21 6 -0.000000179 -0.000002219 0.000004089 22 6 0.000000572 -0.000002692 -0.000002026 23 6 -0.000000062 0.000000577 -0.000000109 24 6 0.000000160 -0.000000077 -0.000001263 25 6 -0.000000624 0.000000055 0.000005421 26 6 0.000000281 -0.000000883 -0.000001474 27 6 -0.000000119 0.000001639 -0.000000717 28 6 0.000000140 -0.000000004 -0.000001163 29 6 -0.000000256 0.000002537 -0.000000400 30 6 -0.000000154 0.000001711 -0.000000612 31 6 -0.000000343 0.000002608 -0.000000265 32 1 0.000000451 -0.000001559 -0.000002214 33 1 0.000000033 -0.000001574 0.000001496 34 1 0.000000246 -0.000002768 0.000000965 35 1 0.000000018 0.000002148 -0.000002599 36 1 0.000000164 0.000001457 -0.000003064 37 1 0.000000400 0.000000697 -0.000004306 38 1 -0.000000410 0.000001553 0.000001874 39 1 -0.000000434 0.000002818 0.000000676 40 1 0.000000359 -0.000002114 -0.000000795 41 1 -0.000000475 0.000003212 0.000000575 42 1 0.000000027 -0.000003469 0.000003685 43 1 0.000000719 -0.000003651 -0.000002228 44 1 -0.000000857 0.000001023 0.000006407 45 1 0.000000499 -0.000002221 -0.000001884 46 1 -0.000000228 0.000002279 -0.000000566 47 1 0.000000230 -0.000000656 -0.000001320 48 1 -0.000000493 0.000003867 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006407 RMS 0.000001749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000005 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 --- 0.00059 0.00229 0.00276 0.00337 0.00461 Eigenvalues --- 0.00591 0.00904 0.01090 0.01454 0.01507 Eigenvalues --- 0.01566 0.01646 0.01714 0.01747 0.01754 Eigenvalues --- 0.01859 0.01940 0.02206 0.02237 0.02313 Eigenvalues --- 0.02346 0.02400 0.02407 0.02487 0.02493 Eigenvalues --- 0.02685 0.02721 0.02848 0.02862 0.03354 Eigenvalues --- 0.03704 0.03733 0.03799 0.04233 0.04408 Eigenvalues --- 0.04562 0.04648 0.04775 0.04913 0.05224 Eigenvalues --- 0.05400 0.05788 0.06135 0.06566 0.07261 Eigenvalues --- 0.07623 0.08007 0.08239 0.08259 0.09652 Eigenvalues --- 0.10034 0.10712 0.11155 0.11269 0.11716 Eigenvalues --- 0.11847 0.11986 0.12030 0.12237 0.12406 Eigenvalues --- 0.12835 0.13567 0.14246 0.14810 0.15626 Eigenvalues --- 0.16284 0.17385 0.17548 0.17705 0.17889 Eigenvalues --- 0.18282 0.18570 0.18942 0.19153 0.19415 Eigenvalues --- 0.19635 0.20167 0.20497 0.20697 0.20891 Eigenvalues --- 0.21820 0.22719 0.23018 0.23243 0.24390 Eigenvalues --- 0.25785 0.26278 0.26518 0.27011 0.28414 Eigenvalues --- 0.28540 0.29338 0.29815 0.30890 0.31453 Eigenvalues --- 0.33698 0.34068 0.34194 0.34522 0.34627 Eigenvalues --- 0.34752 0.35278 0.35506 0.35897 0.36043 Eigenvalues --- 0.36384 0.36676 0.36750 0.36799 0.36879 Eigenvalues --- 0.37347 0.37431 0.37477 0.37717 0.38108 Eigenvalues --- 0.38145 0.39008 0.40074 0.41466 0.42299 Eigenvalues --- 0.42416 0.42876 0.43824 0.44462 0.45777 Eigenvalues --- 0.46215 0.46579 0.47001 0.47069 0.48230 Eigenvalues --- 0.49043 0.49802 0.51425 0.52594 0.52997 Eigenvalues --- 0.56693 0.60231 1.23377 Angle between quadratic step and forces= 68.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33835 0.00000 0.00000 0.00000 0.00000 3.33835 R2 3.25787 -0.00000 0.00000 0.00000 0.00000 3.25787 R3 2.57311 0.00000 0.00000 -0.00000 -0.00000 2.57311 R4 2.54954 -0.00000 0.00000 -0.00000 -0.00000 2.54954 R5 2.67547 -0.00000 0.00000 0.00000 0.00000 2.67547 R6 1.84888 -0.00000 0.00000 0.00000 0.00000 1.84888 R7 2.57532 0.00000 0.00000 0.00000 0.00000 2.57532 R8 2.75614 0.00000 0.00000 0.00000 0.00000 2.75614 R9 2.54565 -0.00000 0.00000 0.00000 0.00000 2.54565 R10 2.45650 0.00000 0.00000 0.00000 0.00000 2.45650 R11 2.61743 0.00000 0.00000 -0.00000 -0.00000 2.61743 R12 2.50766 0.00000 0.00000 -0.00000 -0.00000 2.50766 R13 2.50951 -0.00000 0.00000 -0.00000 -0.00000 2.50951 R14 2.56822 0.00000 0.00000 0.00000 0.00000 2.56822 R15 2.20052 0.00000 0.00000 0.00000 0.00000 2.20052 R16 2.97112 -0.00000 0.00000 -0.00000 -0.00000 2.97112 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90997 -0.00000 0.00000 0.00000 0.00000 2.90997 R20 2.85848 -0.00000 0.00000 -0.00000 -0.00000 2.85848 R21 2.06557 0.00000 0.00000 0.00000 0.00000 2.06557 R22 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R23 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05801 R24 2.64283 0.00000 0.00000 0.00000 0.00000 2.64283 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R29 2.62244 0.00000 0.00000 -0.00000 -0.00000 2.62244 R30 2.63606 0.00000 0.00000 0.00000 0.00000 2.63606 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00000 0.00000 2.59820 R33 2.78602 0.00000 0.00000 -0.00000 -0.00000 2.78602 R34 2.62594 -0.00000 0.00000 -0.00000 -0.00000 2.62594 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62417 -0.00000 0.00000 -0.00000 -0.00000 2.62417 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65938 -0.00000 0.00000 -0.00000 -0.00000 2.65938 R41 2.65825 -0.00000 0.00000 -0.00000 -0.00000 2.65825 R42 2.04315 0.00000 0.00000 0.00000 0.00000 2.04315 R43 2.62212 -0.00000 0.00000 0.00000 0.00000 2.62212 R44 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R45 2.62407 -0.00000 0.00000 -0.00000 -0.00000 2.62407 R46 2.04683 0.00000 0.00000 0.00000 0.00000 2.04683 R47 2.65828 -0.00000 0.00000 -0.00000 -0.00000 2.65828 R48 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R49 2.65585 -0.00000 0.00000 -0.00000 -0.00000 2.65585 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70517 -0.00000 0.00000 -0.00000 -0.00000 2.70517 A1 1.55784 0.00000 0.00000 0.00000 0.00000 1.55784 A2 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A3 2.10121 0.00000 0.00000 -0.00000 -0.00000 2.10121 A4 1.90661 -0.00000 0.00000 -0.00000 -0.00000 1.90661 A5 2.27521 0.00000 0.00000 0.00000 0.00000 2.27521 A6 1.96270 0.00000 0.00000 -0.00000 -0.00000 1.96270 A7 1.79282 0.00000 0.00000 0.00000 0.00000 1.79282 A8 1.79302 0.00000 0.00000 0.00000 0.00000 1.79302 A9 1.87057 -0.00000 0.00000 0.00000 0.00000 1.87057 A10 1.90410 -0.00000 0.00000 -0.00000 -0.00000 1.90410 A11 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A12 1.91937 0.00000 0.00000 -0.00000 -0.00000 1.91937 A13 1.91023 0.00000 0.00000 -0.00000 -0.00000 1.91023 A14 1.92818 0.00000 0.00000 0.00000 0.00000 1.92818 A15 1.94544 -0.00000 0.00000 -0.00000 -0.00000 1.94544 A16 1.97963 0.00000 0.00000 0.00000 0.00000 1.97963 A17 1.85178 0.00000 0.00000 0.00000 0.00000 1.85178 A18 1.91831 -0.00000 0.00000 -0.00000 -0.00000 1.91831 A19 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A20 1.86911 -0.00000 0.00000 0.00000 0.00000 1.86911 A21 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A22 1.88922 -0.00000 0.00000 0.00000 0.00000 1.88922 A23 1.87314 -0.00000 0.00000 0.00000 0.00000 1.87314 A24 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89705 A25 1.94223 -0.00000 0.00000 -0.00000 -0.00000 1.94223 A26 1.90648 -0.00000 0.00000 -0.00000 -0.00000 1.90648 A27 2.14568 0.00000 0.00000 0.00000 0.00000 2.14568 A28 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A29 2.02764 -0.00000 0.00000 -0.00000 -0.00000 2.02764 A30 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A31 1.93232 -0.00000 0.00000 0.00000 0.00000 1.93232 A32 1.91794 -0.00000 0.00000 -0.00000 -0.00000 1.91794 A33 1.89911 0.00000 0.00000 0.00000 0.00000 1.89911 A34 1.89562 -0.00000 0.00000 0.00000 0.00000 1.89562 A35 1.88954 0.00000 0.00000 0.00000 0.00000 1.88954 A36 1.97866 -0.00000 0.00000 0.00000 0.00000 1.97866 A37 2.10644 -0.00000 0.00000 0.00000 0.00000 2.10644 A38 2.19746 0.00000 0.00000 -0.00000 -0.00000 2.19746 A39 2.08124 0.00000 0.00000 0.00000 0.00000 2.08124 A40 2.04056 -0.00000 0.00000 -0.00000 -0.00000 2.04056 A41 2.16139 -0.00000 0.00000 -0.00000 -0.00000 2.16139 A42 2.13339 0.00000 0.00000 0.00000 0.00000 2.13339 A43 2.05935 -0.00000 0.00000 -0.00000 -0.00000 2.05935 A44 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A45 1.99847 -0.00000 0.00000 0.00000 0.00000 1.99847 A46 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 A49 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A50 2.12523 -0.00000 0.00000 -0.00000 -0.00000 2.12523 A51 2.06733 0.00000 0.00000 -0.00000 -0.00000 2.06733 A52 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A53 2.09509 -0.00000 0.00000 -0.00000 -0.00000 2.09509 A54 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A55 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A56 2.21030 -0.00000 0.00000 -0.00000 -0.00000 2.21030 A57 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A58 2.10406 0.00000 0.00000 0.00000 0.00000 2.10406 A59 2.25204 0.00000 0.00000 -0.00000 -0.00000 2.25204 A60 2.06869 -0.00000 0.00000 -0.00000 -0.00000 2.06869 A61 2.08426 0.00000 0.00000 0.00000 0.00000 2.08426 A62 2.13023 0.00000 0.00000 0.00000 0.00000 2.13023 A63 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A64 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A65 2.06939 -0.00000 0.00000 0.00000 0.00000 2.06939 A66 2.00304 -0.00000 0.00000 -0.00000 -0.00000 2.00304 A67 2.12314 0.00000 0.00000 -0.00000 -0.00000 2.12314 A68 2.15699 0.00000 0.00000 0.00000 0.00000 2.15699 A69 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A70 2.10093 0.00000 0.00000 -0.00000 -0.00000 2.10093 A71 2.07099 -0.00000 0.00000 0.00000 0.00000 2.07099 A72 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A73 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A74 2.09665 -0.00000 0.00000 0.00000 0.00000 2.09665 A75 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A76 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A77 2.09261 -0.00000 0.00000 -0.00000 -0.00000 2.09261 A78 2.09241 -0.00000 0.00000 -0.00000 -0.00000 2.09241 A79 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A80 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A81 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A82 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A83 2.09774 -0.00000 0.00000 -0.00000 -0.00000 2.09774 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D2 3.11241 -0.00000 0.00000 -0.00000 -0.00000 3.11241 D3 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D4 3.13642 0.00000 0.00000 -0.00000 -0.00000 3.13642 D5 -2.79858 -0.00000 0.00000 -0.00000 -0.00000 -2.79858 D6 -0.72103 0.00000 0.00000 -0.00000 -0.00000 -0.72103 D7 1.40335 0.00000 0.00000 -0.00000 -0.00000 1.40335 D8 3.12256 0.00000 0.00000 0.00000 0.00000 3.12256 D9 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D10 -0.98799 0.00000 0.00000 0.00000 0.00000 -0.98799 D11 1.10301 0.00000 0.00000 0.00000 0.00000 1.10301 D12 -3.12445 -0.00000 0.00000 0.00000 0.00000 -3.12445 D13 2.13267 0.00000 0.00000 0.00000 0.00000 2.13267 D14 -2.05951 0.00000 0.00000 0.00000 0.00000 -2.05951 D15 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D16 -0.00264 -0.00000 0.00000 0.00000 0.00000 -0.00264 D17 -3.13819 0.00000 0.00000 -0.00000 -0.00000 -3.13819 D18 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D19 0.02252 -0.00000 0.00000 -0.00000 -0.00000 0.02252 D20 -0.00800 0.00000 0.00000 0.00000 0.00000 -0.00800 D21 -3.11153 0.00000 0.00000 0.00000 0.00000 -3.11153 D22 0.00542 0.00000 0.00000 -0.00000 -0.00000 0.00542 D23 -3.13471 0.00000 0.00000 0.00000 0.00000 -3.13471 D24 0.00634 0.00000 0.00000 0.00000 0.00000 0.00634 D25 -3.13964 0.00000 0.00000 0.00000 0.00000 -3.13964 D26 0.00605 0.00000 0.00000 -0.00000 -0.00000 0.00605 D27 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13818 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1.11871 D48 -3.10210 0.00000 0.00000 0.00000 0.00000 -3.10210 D49 0.04399 0.00000 0.00000 0.00000 0.00000 0.04400 D50 1.12394 0.00000 0.00000 0.00000 0.00000 1.12394 D51 -2.01315 0.00000 0.00000 0.00000 0.00000 -2.01315 D52 -0.99197 -0.00000 0.00000 0.00000 0.00000 -0.99197 D53 2.15413 -0.00000 0.00000 0.00000 0.00000 2.15413 D54 1.12838 0.00000 0.00000 0.00000 0.00000 1.12838 D55 -0.97683 -0.00000 0.00000 0.00000 0.00000 -0.97683 D56 -3.06327 0.00000 0.00000 0.00000 0.00000 -3.06327 D57 -1.08187 -0.00000 0.00000 0.00000 0.00000 -1.08187 D58 3.09610 -0.00000 0.00000 0.00000 0.00000 3.09610 D59 1.00967 -0.00000 0.00000 0.00000 0.00000 1.00967 D60 -3.12114 0.00000 0.00000 0.00000 0.00000 -3.12114 D61 1.05683 0.00000 0.00000 0.00000 0.00000 1.05683 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96171 0.00000 0.00000 0.00000 0.00000 1.96171 D64 -1.22052 0.00000 0.00000 0.00000 0.00000 -1.22052 D65 -2.13060 0.00000 0.00000 0.00000 0.00000 -2.13060 D66 0.97035 0.00000 0.00000 0.00000 0.00000 0.97035 D67 -0.07517 0.00000 0.00000 0.00000 0.00000 -0.07517 D68 3.02578 0.00000 0.00000 0.00000 0.00000 3.02578 D69 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D70 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D71 3.13588 0.00000 0.00000 -0.00000 -0.00000 3.13588 D72 -0.00473 -0.00000 0.00000 -0.00000 -0.00000 -0.00473 D73 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D77 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D78 0.00296 -0.00000 0.00000 0.00000 0.00000 0.00296 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 0.00000 0.00000 -3.13960 D81 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D82 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D83 3.13291 -0.00000 0.00000 0.00000 0.00000 3.13291 D84 -0.00735 -0.00000 0.00000 0.00000 0.00000 -0.00735 D85 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D86 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D87 3.13975 -0.00000 0.00000 -0.00000 -0.00000 3.13975 D88 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D89 -3.08843 0.00000 0.00000 0.00002 0.00002 -3.08841 D90 0.05371 0.00000 0.00000 0.00002 0.00002 0.05374 D91 0.05482 0.00000 0.00000 0.00003 0.00003 0.05484 D92 -3.08622 0.00000 0.00000 0.00003 0.00003 -3.08620 D93 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D94 0.00172 -0.00000 0.00000 -0.00000 -0.00000 0.00172 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14100 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D98 -0.00208 -0.00000 0.00000 -0.00000 -0.00000 -0.00208 D99 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D100 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D101 -3.13898 -0.00000 0.00000 0.00000 0.00000 -3.13898 D102 0.00653 0.00000 0.00000 0.00000 0.00000 0.00654 D103 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D104 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D105 3.13951 -0.00000 0.00000 -0.00000 -0.00000 3.13951 D106 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D107 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D108 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D109 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D110 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D111 3.13653 -0.00000 0.00000 -0.00000 -0.00000 3.13653 D112 -0.00315 -0.00000 0.00000 -0.00000 -0.00000 -0.00315 D113 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D114 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D115 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14009 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D118 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D119 3.13949 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D120 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D121 0.00071 -0.00000 0.00000 0.00000 0.00000 0.00071 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D124 -0.00058 -0.00000 0.00000 -0.00000 -0.00000 -0.00058 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.035624D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7666 -DE/DX = 0.0 ! ! R2 R(1,22) 1.724 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3616 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3492 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4158 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3471 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2999 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.328 -DE/DX = 0.0 ! ! R14 R(8,25) 1.359 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5126 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0931 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3985 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3949 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3887 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2578 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4748 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3904 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.241 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3599 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4546 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7211 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7324 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.176 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0969 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.612 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9719 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4481 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4767 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4658 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4245 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0993 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9111 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5778 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0922 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9895 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2446 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3231 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6932 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2815 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.233 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9382 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8863 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1751 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4922 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7137 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8897 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.811 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6108 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2625 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3687 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6902 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9052 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.246 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9155 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8385 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2341 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9919 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7726 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5038 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0142 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.482 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2496 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9838 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7667 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4491 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5109 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.04 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5377 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8205 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6407 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4133 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.554 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0325 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5274 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4195 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0531 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7447 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6878 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5675 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.766 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6472 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5863 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9659 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3747 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.659 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9799 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8908 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1293 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9039 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1984 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8976 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8863 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2431 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8706 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6964 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1117 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1919 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9881 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9821 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3823 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3279 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1934 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7036 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3466 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.312 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.4058 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9096 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1225 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.6077 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1978 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0178 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.1931 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.0014 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.217 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1514 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8052 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0557 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2904 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4585 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2773 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3105 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6055 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3632 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.888 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3468 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9842 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4524 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8043 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0867 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6061 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1083 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5555 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.8627 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.423 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9072 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1143 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7709 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7716 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1027 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9501 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5075 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8236 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.029 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5714 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0975 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7373 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.5207 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3969 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3451 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8355 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.4225 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6516 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9684 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5122 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9866 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3934 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8496 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8281 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5519 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3979 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9306 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0743 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5972 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3069 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3646 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0806 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9756 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6726 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2712 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9957 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4324 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3263 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8391 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1694 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1059 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8856 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.062 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9858 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5025 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4213 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0143 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8944 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0086 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.9528 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.079 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.1422 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.826 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9859 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0984 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0055 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9101 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9659 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1191 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1091 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8059 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8504 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3745 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1181 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.657 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8808 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0241 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0884 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9933 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0692 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9593 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7096 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1804 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0103 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9433 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9141 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0112 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9837 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8792 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0933 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0404 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9871 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9942 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0334 -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 0.328967D+01 0.836151D+01 0.278910D+02 x -0.212901D+01 -0.541141D+01 -0.180505D+02 y -0.133777D+01 -0.340027D+01 -0.113421D+02 z 0.212123D+01 0.539162D+01 0.179845D+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 0.371068D+03 0.549866D+02 0.611809D+02 aniso 0.279733D+03 0.414522D+02 0.461218D+02 xx 0.502113D+03 0.744054D+02 0.827872D+02 yx 0.508570D+02 0.753623D+01 0.838519D+01 yy 0.238158D+03 0.352913D+02 0.392669D+02 zx -0.405456D+02 -0.600823D+01 -0.668506D+01 zy -0.665771D+02 -0.986571D+01 -0.109771D+02 zz 0.372934D+03 0.552632D+02 0.614886D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.75992160 -1.28124972 3.56901972 9 -2.56185735 0.49075970 7.37378948 9 -11.32379860 -0.87453071 7.75991663 8 -2.89195544 -0.25464317 -0.69122074 7 -2.74229548 4.69646903 1.87293721 7 2.78828804 -2.01980724 -0.81864849 7 -3.87150442 4.93762594 -0.42901453 7 -5.11313298 8.09492086 2.17285677 7 9.87938304 -2.19158278 -13.38553817 6 -2.32960857 -0.00793886 1.91281921 6 -0.46441406 -2.20983486 2.62009436 6 -1.03636780 2.59084618 2.37539132 6 -4.75519022 -0.23907070 3.51284859 6 -1.52261850 -4.79996899 1.82049954 6 2.16374022 -1.86006756 1.55175354 6 -4.77156600 0.01799159 6.14309949 6 -7.09183689 -0.73677106 2.37386625 6 5.35473864 -1.67684023 -1.20160229 6 -6.93170932 -0.18211509 7.61650920 6 -9.31768774 -0.95621045 3.76893731 6 -3.51217627 6.59201742 3.38769939 6 6.72090764 -1.25386784 0.96757436 6 -9.19318435 -0.67090703 6.37457825 6 6.36019336 -1.78664010 -3.79754302 6 -5.27553170 6.99552823 -0.14246143 6 8.96282681 -1.57232297 -4.30020532 6 4.69321170 -2.11240921 -5.84238080 6 9.87542078 -1.67407920 -6.75628888 6 5.58463820 -2.21817609 -8.30812893 6 8.18813606 -1.99850457 -8.78465425 6 9.12054338 -2.10530629 -11.32180514 1 -0.29257601 -2.17606499 4.67823068 1 0.58501087 2.75709335 1.11036527 1 -0.39761176 2.77109621 4.32344581 1 -1.68173383 -4.91217967 -0.23138448 1 -3.38647446 -5.11536991 2.65105198 1 -0.26267563 -6.30404540 2.46732974 1 -3.53060470 1.37805482 -1.27840636 1 -7.13980766 -0.96710878 0.34073208 1 -6.84427090 0.03615664 9.64952562 1 -11.11426354 -1.34226850 2.86446352 1 -2.86426529 6.80326360 5.31290242 1 8.72440187 -0.93130534 1.18211962 1 -6.44033697 7.71810066 -1.65757207 1 10.29817625 -1.33020298 -2.76486025 1 2.68798165 -2.27825507 -5.46682652 1 11.88577073 -1.50763278 -7.11660659 1 4.27902384 -2.46827373 -9.86792252 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.328967D+01 0.836151D+01 0.278910D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.328967D+01 0.836151D+01 0.278910D+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 0.371068D+03 0.549866D+02 0.611809D+02 aniso 0.279733D+03 0.414522D+02 0.461218D+02 xx 0.403791D+03 0.598356D+02 0.665761D+02 yx -0.312587D+01 -0.463206D+00 -0.515386D+00 yy 0.209137D+03 0.309909D+02 0.344821D+02 zx -0.593449D+02 -0.879401D+01 -0.978466D+01 zy 0.236293D+02 0.350151D+01 0.389595D+01 zz 0.500277D+03 0.741334D+02 0.824845D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7636240292,-1.780904 3899,2.5722546395\F,-3.5773411885,-1.1362904715,1.7443345508\F,-7.0499 073363,-1.127334719,-1.4184450081\O,-0.8823739834,0.2724105606,-1.2810 747808\N,-2.120720184,2.0645445056,0.7105753932\N,1.551156991,-1.02129 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