Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127530.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= 127532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 10-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n-octanol) ---------------------------------------------------------------------- 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=25,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.01005 SCF Done: E(RB3LYP) = -1795.44184216 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92491 -24.72586 -24.71716 -19.15283 -14.43753 Alpha occ. eigenvalues -- -14.37651 -14.34476 -14.34284 -14.33883 -10.29024 Alpha occ. eigenvalues -- -10.28707 -10.27701 -10.26629 -10.26515 -10.24854 Alpha occ. eigenvalues -- -10.24626 -10.23964 -10.23937 -10.23797 -10.23000 Alpha occ. eigenvalues -- -10.22377 -10.21998 -10.21683 -10.21581 -10.21247 Alpha occ. eigenvalues -- -10.20941 -10.20914 -10.20898 -10.20482 -10.20338 Alpha occ. eigenvalues -- -10.18161 -7.98605 -5.94983 -5.94627 -5.94346 Alpha occ. eigenvalues -- -1.23317 -1.22986 -1.09324 -1.03707 -0.97662 Alpha occ. eigenvalues -- -0.91796 -0.91414 -0.87942 -0.87842 -0.85628 Alpha occ. eigenvalues -- -0.82552 -0.80858 -0.79937 -0.77306 -0.76647 Alpha occ. eigenvalues -- -0.76577 -0.74691 -0.73006 -0.67485 -0.65866 Alpha occ. eigenvalues -- -0.64098 -0.64009 -0.63874 -0.62750 -0.61046 Alpha occ. eigenvalues -- -0.60267 -0.59067 -0.56643 -0.56160 -0.54856 Alpha occ. eigenvalues -- -0.54260 -0.53722 -0.52052 -0.51799 -0.50005 Alpha occ. eigenvalues -- -0.49636 -0.48627 -0.47820 -0.47651 -0.46768 Alpha occ. eigenvalues -- -0.46648 -0.45891 -0.45317 -0.44857 -0.44404 Alpha occ. eigenvalues -- -0.43955 -0.43703 -0.43445 -0.43188 -0.42663 Alpha occ. eigenvalues -- -0.41566 -0.40623 -0.40235 -0.39391 -0.38960 Alpha occ. eigenvalues -- -0.37973 -0.37691 -0.37252 -0.36930 -0.36767 Alpha occ. eigenvalues -- -0.36446 -0.36151 -0.35995 -0.35352 -0.35028 Alpha occ. eigenvalues -- -0.33711 -0.32840 -0.30587 -0.29921 -0.29573 Alpha occ. eigenvalues -- -0.29246 -0.28513 -0.27825 -0.27426 -0.27179 Alpha occ. eigenvalues -- -0.26549 -0.25158 -0.23082 Alpha virt. eigenvalues -- -0.06644 -0.03335 -0.01889 -0.01656 -0.00943 Alpha virt. eigenvalues -- -0.00718 0.00706 0.02883 0.03340 0.03878 Alpha virt. eigenvalues -- 0.07554 0.08085 0.09356 0.10076 0.10335 Alpha virt. eigenvalues -- 0.11817 0.12012 0.12225 0.13059 0.13901 Alpha virt. eigenvalues -- 0.14040 0.14325 0.14588 0.14827 0.15924 Alpha virt. eigenvalues -- 0.16403 0.16679 0.16933 0.17476 0.17597 Alpha virt. eigenvalues -- 0.18094 0.19106 0.19213 0.20116 0.20574 Alpha virt. eigenvalues -- 0.20757 0.21460 0.21895 0.22970 0.23692 Alpha virt. eigenvalues -- 0.24328 0.24669 0.25263 0.26177 0.26871 Alpha virt. eigenvalues -- 0.28324 0.29398 0.29551 0.30286 0.31432 Alpha virt. eigenvalues -- 0.32330 0.32588 0.33671 0.34521 0.35785 Alpha virt. eigenvalues -- 0.36646 0.37327 0.37832 0.39360 0.39655 Alpha virt. eigenvalues -- 0.42143 0.42838 0.43785 0.44021 0.47232 Alpha virt. eigenvalues -- 0.47831 0.48884 0.49194 0.49955 0.50683 Alpha virt. eigenvalues -- 0.51063 0.51530 0.51609 0.52201 0.53273 Alpha virt. eigenvalues -- 0.53356 0.53625 0.53844 0.54093 0.55301 Alpha virt. eigenvalues -- 0.55852 0.56196 0.56290 0.57192 0.57401 Alpha virt. eigenvalues -- 0.57757 0.57953 0.58249 0.58669 0.59258 Alpha virt. eigenvalues -- 0.59455 0.59784 0.60621 0.61170 0.61448 Alpha virt. eigenvalues -- 0.62375 0.63306 0.63659 0.64306 0.64457 Alpha virt. eigenvalues -- 0.64682 0.65003 0.65067 0.65413 0.66544 Alpha virt. eigenvalues -- 0.67286 0.68444 0.69788 0.69957 0.71226 Alpha virt. eigenvalues -- 0.71609 0.72580 0.73210 0.73635 0.74564 Alpha virt. eigenvalues -- 0.75791 0.76415 0.77196 0.77334 0.77728 Alpha virt. eigenvalues -- 0.78180 0.78638 0.78803 0.79473 0.79795 Alpha virt. eigenvalues -- 0.80347 0.80881 0.81402 0.81781 0.82390 Alpha virt. eigenvalues -- 0.82732 0.82967 0.83308 0.84360 0.85026 Alpha virt. eigenvalues -- 0.85784 0.86008 0.86635 0.86923 0.87179 Alpha virt. eigenvalues -- 0.87782 0.88228 0.88805 0.89233 0.90399 Alpha virt. eigenvalues -- 0.91448 0.92153 0.93074 0.93737 0.94265 Alpha virt. eigenvalues -- 0.94581 0.94991 0.96236 0.97109 0.97584 Alpha virt. eigenvalues -- 0.97898 0.98570 0.99320 1.00583 1.01222 Alpha virt. eigenvalues -- 1.02616 1.03959 1.04359 1.06069 1.07829 Alpha virt. eigenvalues -- 1.09681 1.10672 1.11452 1.12158 1.13088 Alpha virt. eigenvalues -- 1.13926 1.14352 1.15584 1.16158 1.16750 Alpha virt. eigenvalues -- 1.17804 1.18487 1.20085 1.20866 1.21230 Alpha virt. eigenvalues -- 1.22008 1.22536 1.24819 1.25617 1.26593 Alpha virt. eigenvalues -- 1.27113 1.27456 1.29560 1.29888 1.31314 Alpha virt. eigenvalues -- 1.31687 1.32994 1.33833 1.34757 1.35264 Alpha virt. eigenvalues -- 1.35476 1.36560 1.36776 1.37162 1.37369 Alpha virt. eigenvalues -- 1.37999 1.38314 1.38767 1.39875 1.40560 Alpha virt. eigenvalues -- 1.41689 1.42664 1.43030 1.43715 1.44760 Alpha virt. eigenvalues -- 1.45709 1.46687 1.47356 1.48193 1.49258 Alpha virt. eigenvalues -- 1.50533 1.51057 1.52336 1.52590 1.54315 Alpha virt. eigenvalues -- 1.55652 1.57487 1.58728 1.61860 1.62485 Alpha virt. eigenvalues -- 1.63912 1.65116 1.66953 1.67717 1.69637 Alpha virt. eigenvalues -- 1.71161 1.72075 1.73674 1.74278 1.74916 Alpha virt. eigenvalues -- 1.75565 1.75941 1.76851 1.77140 1.78422 Alpha virt. eigenvalues -- 1.79200 1.79781 1.80217 1.80897 1.81037 Alpha virt. eigenvalues -- 1.81338 1.82291 1.83890 1.84331 1.85094 Alpha virt. eigenvalues -- 1.86039 1.87243 1.88117 1.88929 1.89992 Alpha virt. eigenvalues -- 1.90774 1.91133 1.91334 1.92475 1.92510 Alpha virt. eigenvalues -- 1.93073 1.93293 1.93926 1.94697 1.95512 Alpha virt. eigenvalues -- 1.96313 1.96347 1.96976 1.97210 1.98929 Alpha virt. eigenvalues -- 1.99334 2.00109 2.01808 2.02585 2.04172 Alpha virt. eigenvalues -- 2.04587 2.05111 2.05581 2.06203 2.07246 Alpha virt. eigenvalues -- 2.07480 2.08701 2.09680 2.10232 2.11022 Alpha virt. eigenvalues -- 2.11398 2.12083 2.13557 2.14311 2.15046 Alpha virt. eigenvalues -- 2.16306 2.17113 2.18749 2.20002 2.21348 Alpha virt. eigenvalues -- 2.22039 2.23146 2.23767 2.24776 2.24950 Alpha virt. eigenvalues -- 2.26210 2.26419 2.26942 2.27302 2.29201 Alpha virt. eigenvalues -- 2.29321 2.30084 2.30276 2.31204 2.32016 Alpha virt. eigenvalues -- 2.33706 2.34338 2.34880 2.36305 2.37089 Alpha virt. eigenvalues -- 2.37810 2.38901 2.39611 2.40021 2.40495 Alpha virt. eigenvalues -- 2.41135 2.43218 2.44594 2.45026 2.45884 Alpha virt. eigenvalues -- 2.47019 2.48000 2.48184 2.49189 2.49377 Alpha virt. eigenvalues -- 2.49831 2.51540 2.52627 2.53202 2.54887 Alpha virt. eigenvalues -- 2.55945 2.56299 2.56899 2.57419 2.57839 Alpha virt. eigenvalues -- 2.58154 2.58942 2.59332 2.60172 2.60672 Alpha virt. eigenvalues -- 2.61003 2.63062 2.64040 2.64949 2.65281 Alpha virt. eigenvalues -- 2.66684 2.67687 2.67947 2.68381 2.68939 Alpha virt. eigenvalues -- 2.70823 2.71978 2.74115 2.74678 2.75179 Alpha virt. eigenvalues -- 2.76168 2.77702 2.78310 2.79126 2.81346 Alpha virt. eigenvalues -- 2.82023 2.82994 2.83280 2.85896 2.87874 Alpha virt. eigenvalues -- 2.88684 2.90323 2.90437 2.92521 2.93456 Alpha virt. eigenvalues -- 2.95117 2.97032 3.00151 3.03005 3.03988 Alpha virt. eigenvalues -- 3.05126 3.05562 3.07455 3.09134 3.11480 Alpha virt. eigenvalues -- 3.12463 3.17055 3.17830 3.18818 3.19049 Alpha virt. eigenvalues -- 3.22840 3.24734 3.25350 3.29697 3.31060 Alpha virt. eigenvalues -- 3.34486 3.35241 3.37956 3.39360 3.44635 Alpha virt. eigenvalues -- 3.45715 3.46464 3.46934 3.48659 3.50972 Alpha virt. eigenvalues -- 3.53050 3.54608 3.55733 3.76807 3.77493 Alpha virt. eigenvalues -- 3.82350 3.94643 4.00767 4.04055 4.04958 Alpha virt. eigenvalues -- 4.06983 4.08552 4.12226 4.13157 4.14059 Alpha virt. eigenvalues -- 4.14826 4.17338 4.20456 4.26535 4.30024 Alpha virt. eigenvalues -- 4.33496 4.35517 4.39554 4.41373 4.41608 Alpha virt. eigenvalues -- 4.42505 4.46437 4.51144 4.56882 4.62324 Alpha virt. eigenvalues -- 4.62537 4.73977 4.83870 4.89317 5.27983 Alpha virt. eigenvalues -- 5.63039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.396992 -0.000062 -0.000000 -0.000027 0.000013 -0.083586 2 F -0.000062 9.105988 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.081165 0.000000 -0.000000 -0.000000 4 O -0.000027 0.000014 0.000000 8.227843 -0.005086 0.003581 5 N 0.000013 -0.000464 -0.000000 -0.005086 6.704875 0.000014 6 N -0.083586 -0.000000 -0.000000 0.003581 0.000014 6.911058 7 N -0.000001 -0.000003 -0.000000 -0.017087 0.259691 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073883 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001331 0.000715 0.000000 0.219049 -0.035023 -0.003003 11 C -0.060757 -0.006291 -0.000000 -0.059534 0.003361 -0.059962 12 C 0.002148 -0.004022 -0.000000 -0.040915 0.239303 -0.004012 13 C -0.000148 -0.057568 0.000029 -0.050912 -0.006447 0.000069 14 C 0.003030 0.000089 -0.000000 -0.004122 -0.000070 -0.006781 15 C 0.282190 -0.000025 0.000000 -0.003327 0.000306 0.437943 16 C -0.000075 0.270307 0.003298 0.003026 -0.000367 -0.000000 17 C 0.000004 0.002904 0.003101 -0.007804 0.000937 0.000001 18 C -0.076427 -0.000000 -0.000000 0.000306 -0.000004 0.406381 19 C -0.000001 -0.037380 -0.038017 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041613 0.000887 0.000001 0.000000 21 C -0.000001 0.000043 0.000000 -0.000207 0.387894 -0.000000 22 C 0.307886 0.000000 0.000000 -0.000010 -0.000000 -0.108301 23 C -0.000000 0.002475 0.291669 -0.000013 0.000010 0.000000 24 C 0.004144 -0.000000 0.000000 0.000015 -0.000000 -0.062962 25 C 0.000000 -0.000000 0.000000 0.000266 -0.101016 -0.000000 26 C 0.000276 0.000000 0.000000 0.000000 0.000000 0.005093 27 C 0.000136 -0.000000 0.000000 -0.000074 0.000000 -0.010686 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 -0.001217 0.014160 0.000000 0.003261 -0.000009 0.004011 33 H -0.001048 0.000155 0.000000 -0.000438 -0.036420 0.002900 34 H 0.001484 0.013680 0.000000 0.003481 -0.032583 0.000164 35 H 0.000261 -0.000002 -0.000000 0.008273 -0.000002 0.007373 36 H -0.000196 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001316 -0.000000 0.000000 0.000221 0.000001 -0.000352 38 H 0.000014 0.000001 0.000000 0.282071 -0.008228 0.000032 39 H 0.000000 -0.000020 -0.000022 0.021954 0.000048 -0.000000 40 H 0.000000 -0.000509 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001076 0.000003 -0.000001 0.000000 42 H -0.000000 0.000345 0.000000 0.000002 -0.042500 -0.000000 43 H -0.030816 0.000000 -0.000000 -0.000000 0.000000 0.004538 44 H 0.000000 -0.000000 0.000000 0.000004 0.005254 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000150 -0.000000 -0.000000 0.000339 -0.000000 0.019291 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 -0.001331 -0.060757 0.002148 2 F -0.000003 0.000002 0.000000 0.000715 -0.006291 -0.004022 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017087 -0.000015 -0.000000 0.219049 -0.059534 -0.040915 5 N 0.259691 -0.073883 0.000000 -0.035023 0.003361 0.239303 6 N 0.000003 0.000000 -0.000000 -0.003003 -0.059962 -0.004012 7 N 6.828081 -0.060207 0.000000 -0.000444 -0.000015 -0.054021 8 N -0.060207 6.739929 0.000000 -0.000164 0.000001 0.005124 9 N 0.000000 0.000000 6.731055 -0.000000 0.000000 0.000000 10 C -0.000444 -0.000164 -0.000000 4.918594 0.344786 0.331653 11 C -0.000015 0.000001 0.000000 0.344786 5.086691 -0.046788 12 C -0.054021 0.005124 0.000000 0.331653 -0.046788 5.019838 13 C -0.000814 -0.000326 -0.000000 0.277976 -0.059716 -0.060637 14 C -0.000001 -0.000000 -0.000000 -0.038039 0.360720 0.004759 15 C -0.000016 -0.000000 0.000000 -0.033488 0.321716 -0.007914 16 C -0.000023 -0.000042 0.000000 -0.051780 -0.000513 -0.005135 17 C 0.000601 -0.000069 -0.000000 -0.040938 -0.003108 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35 H -0.000000 -0.000000 0.000000 0.000178 -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 -0.000137 -0.000000 -0.000000 0.000000 0.000000 43 H 0.510258 -0.000000 0.002146 -0.000012 -0.000001 0.000000 44 H -0.000000 0.539955 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002146 -0.000000 0.588175 -0.000147 -0.005169 0.000016 46 H -0.000012 -0.000000 -0.000147 0.572265 0.000015 -0.005124 47 H -0.000001 0.000000 -0.005169 0.000015 0.572461 -0.000152 48 H 0.000000 0.000000 0.000016 -0.005124 -0.000152 0.574044 Mulliken charges: 1 1 S 0.255665 2 F -0.304526 3 F -0.296793 4 O -0.584620 5 N -0.259566 6 N -0.463764 7 N -0.322856 8 N -0.492760 9 N -0.528437 10 C 0.248542 11 C -0.097690 12 C -0.074147 13 C 0.030825 14 C -0.312198 15 C 0.064048 16 C 0.317411 17 C -0.128210 18 C 0.257711 19 C -0.194296 20 C -0.144726 21 C 0.284573 22 C -0.340116 23 C 0.356417 24 C 0.094965 25 C 0.229650 26 C -0.134724 27 C -0.123439 28 C -0.093523 29 C -0.088229 30 C 0.094092 31 C 0.252520 32 H 0.124499 33 H 0.164955 34 H 0.153133 35 H 0.136408 36 H 0.116214 37 H 0.115372 38 H 0.334304 39 H 0.123192 40 H 0.135847 41 H 0.123398 42 H 0.163799 43 H 0.164088 44 H 0.140335 45 H 0.116971 46 H 0.126949 47 H 0.129884 48 H 0.128852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.255665 2 F -0.304526 3 F -0.296793 4 O -0.250316 5 N -0.259566 6 N -0.463764 7 N -0.322856 8 N -0.492760 9 N -0.528437 10 C 0.248542 11 C 0.026809 12 C 0.243941 13 C 0.030825 14 C 0.055797 15 C 0.064048 16 C 0.317411 17 C -0.005018 18 C 0.257711 19 C -0.058449 20 C -0.021328 21 C 0.448372 22 C -0.176027 23 C 0.356417 24 C 0.094965 25 C 0.369986 26 C -0.017753 27 C 0.003511 28 C 0.036361 29 C 0.040623 30 C 0.094092 31 C 0.252520 Electronic spatial extent (au): = 17492.3372 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2230 Y= -3.4057 Z= 5.1368 Tot= 8.0787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.7056 YY= -190.6023 ZZ= -167.7140 XY= -6.5150 XZ= 25.4357 YZ= -5.4917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6983 YY= 12.4050 ZZ= 35.2933 XY= -6.5150 XZ= 25.4357 YZ= -5.4917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -612.8776 YYY= 6.9533 ZZZ= -40.2251 XYY= 12.3591 XXY= -149.2906 XXZ= 219.4789 XZZ= -28.1111 YZZ= 14.6657 YYZ= -36.3082 XYZ= 23.5934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25572.8307 YYYY= -3115.0880 ZZZZ= -1950.5685 XXXY= -863.0037 XXXZ= 1601.6658 YYYX= 327.7940 YYYZ= 58.4223 ZZZX= 17.4950 ZZZY= 167.7720 XXYY= -3924.0557 XXZZ= -3393.4650 YYZZ= -828.4041 XXYZ= 116.9409 YYXZ= 56.8100 ZZXY= -59.3725 N-N= 3.079373168151D+03 E-N=-1.035962717571D+04 KE= 1.781585563162D+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 0.001039703 0.000541450 -0.001238493 2 9 -0.000341393 -0.000091160 -0.001334816 3 9 -0.002177493 -0.000299133 -0.000565586 4 8 0.001367773 0.001253847 -0.001815564 5 7 -0.001673371 0.001071654 0.000883219 6 7 0.000743410 0.000420766 -0.001613178 7 7 -0.000676872 0.001179872 0.000271597 8 7 -0.000185881 0.001143272 -0.001001205 9 7 0.001217535 0.000440956 -0.000571789 10 6 -0.001361328 -0.000765171 0.002126078 11 6 -0.000428936 -0.000004745 0.000428909 12 6 0.000088700 -0.001082039 0.000691935 13 6 0.000245234 0.000110581 -0.000499896 14 6 -0.000238328 -0.000086448 0.000437768 15 6 -0.001585251 -0.000804796 0.002058302 16 6 0.000310491 -0.000283920 0.001577686 17 6 0.000489174 -0.000013611 0.000264998 18 6 0.000260214 -0.000059742 0.000615037 19 6 -0.000609180 -0.000085100 -0.000042023 20 6 -0.000902149 0.000042816 -0.000733350 21 6 0.001298610 -0.003873227 0.002279606 22 6 0.000015227 -0.000213921 0.000149451 23 6 0.003249395 0.000393430 0.000975330 24 6 -0.000601886 -0.000087669 0.000229261 25 6 0.001112032 0.001089954 -0.002583900 26 6 0.000505507 -0.000361074 0.001116810 27 6 0.000423201 0.000129492 -0.000203763 28 6 0.001095306 -0.000081152 0.000762275 29 6 -0.000265859 0.000602755 -0.001890914 30 6 -0.000204829 -0.000088393 0.000133936 31 6 -0.002128180 -0.000700101 0.000834406 32 1 0.000353164 0.000057162 -0.000476540 33 1 -0.000334781 0.000327201 0.000391168 34 1 0.000343735 0.000285587 -0.000296933 35 1 -0.000009627 -0.000454297 -0.000382795 36 1 0.000120930 -0.000035913 -0.000014056 37 1 -0.000102144 0.000132830 -0.000033234 38 1 -0.000724229 -0.000085672 -0.000221635 39 1 -0.000561348 0.000114779 -0.000308676 40 1 0.000088705 -0.000007272 0.000184290 41 1 0.000264648 0.000056663 -0.000175246 42 1 0.000294227 -0.000075111 -0.000050706 43 1 -0.000032005 -0.000075518 0.000190417 44 1 0.000083925 0.000055634 -0.000246587 45 1 0.000189185 0.000219653 -0.000319543 46 1 0.000687323 0.000292482 -0.000353382 47 1 -0.000368134 -0.000186623 0.000365672 48 1 -0.000374151 -0.000061030 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873227 RMS 0.000889122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003231230 RMS 0.000562827 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=-6.16074257D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08302908 RMS(Int)= 0.00225414 Iteration 2 RMS(Cart)= 0.00410819 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00085 0.00000 -0.00290 -0.00290 3.34219 R2 3.26271 -0.00086 0.00000 -0.00302 -0.00302 3.25969 R3 2.57759 -0.00135 0.00000 -0.00259 -0.00259 2.57500 R4 2.54268 0.00227 0.00000 0.00405 0.00405 2.54673 R5 2.66779 0.00235 0.00000 0.00537 0.00537 2.67316 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84808 R7 2.57324 0.00152 0.00000 0.00258 0.00259 2.57583 R8 2.75199 0.00049 0.00000 0.00130 0.00130 2.75329 R9 2.55070 -0.00199 0.00000 -0.00371 -0.00371 2.54699 R10 2.45109 0.00217 0.00000 0.00339 0.00339 2.45448 R11 2.61489 0.00138 0.00000 0.00301 0.00301 2.61790 R12 2.50900 -0.00083 0.00000 -0.00143 -0.00143 2.50757 R13 2.50273 0.00323 0.00000 0.00550 0.00550 2.50823 R14 2.56601 0.00126 0.00000 0.00260 0.00260 2.56861 R15 2.19914 0.00141 0.00000 0.00113 0.00113 2.20027 R16 2.97246 0.00060 0.00000 0.00234 0.00234 2.97480 R17 2.93909 0.00036 0.00000 0.00132 0.00132 2.94041 R18 2.91495 0.00009 0.00000 0.00031 0.00031 2.91526 R19 2.90944 0.00025 0.00000 0.00089 0.00089 2.91033 R20 2.85632 0.00066 0.00000 0.00212 0.00212 2.85844 R21 2.06770 -0.00056 0.00000 -0.00164 -0.00164 2.06606 R22 2.06366 -0.00022 0.00000 -0.00063 -0.00063 2.06303 R23 2.05889 -0.00048 0.00000 -0.00139 -0.00139 2.05751 R24 2.64102 0.00033 0.00000 0.00073 0.00073 2.64176 R25 2.64636 0.00048 0.00000 0.00109 0.00109 2.64745 R26 2.06043 0.00009 0.00000 0.00025 0.00025 2.06068 R27 2.06510 -0.00010 0.00000 -0.00029 -0.00029 2.06481 R28 2.06632 -0.00016 0.00000 -0.00047 -0.00047 2.06584 R29 2.62193 0.00001 0.00000 -0.00000 0.00000 2.62193 R30 2.63489 0.00014 0.00000 0.00032 0.00032 2.63522 R31 2.04710 -0.00011 0.00000 -0.00032 -0.00032 2.04678 R32 2.59785 -0.00016 0.00000 -0.00045 -0.00045 2.59740 R33 2.78599 0.00014 0.00000 0.00040 0.00040 2.78640 R34 2.62685 -0.00005 0.00000 -0.00013 -0.00013 2.62672 R35 2.04646 0.00008 0.00000 0.00022 0.00022 2.04668 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62503 R37 2.04818 0.00008 0.00000 0.00022 0.00022 2.04841 R38 2.04283 -0.00013 0.00000 -0.00037 -0.00037 2.04246 R39 2.04052 0.00013 0.00000 0.00036 0.00036 2.04088 R40 2.65668 0.00092 0.00000 0.00205 0.00205 2.65874 R41 2.65658 0.00119 0.00000 0.00264 0.00264 2.65922 R42 2.04273 0.00021 0.00000 0.00060 0.00060 2.04333 R43 2.62246 -0.00030 0.00000 -0.00062 -0.00062 2.62184 R44 2.05053 -0.00038 0.00000 -0.00106 -0.00106 2.04947 R45 2.62445 -0.00047 0.00000 -0.00100 -0.00100 2.62345 R46 2.04773 -0.00038 0.00000 -0.00108 -0.00108 2.04666 R47 2.65648 0.00092 0.00000 0.00208 0.00208 2.65856 R48 2.04966 -0.00011 0.00000 -0.00030 -0.00030 2.04937 R49 2.65456 0.00061 0.00000 0.00136 0.00136 2.65592 R50 2.04987 -0.00004 0.00000 -0.00011 -0.00011 2.04976 R51 2.70765 -0.00097 0.00000 -0.00239 -0.00239 2.70526 A1 1.55421 0.00099 0.00000 0.00306 0.00307 1.55728 A2 1.88035 -0.00041 0.00000 -0.00255 -0.00255 1.87780 A3 2.09895 -0.00029 0.00000 -0.00085 -0.00085 2.09810 A4 1.90495 0.00052 0.00000 0.00159 0.00158 1.90653 A5 2.27888 -0.00023 0.00000 -0.00060 -0.00060 2.27827 A6 1.96577 -0.00064 0.00000 -0.00132 -0.00132 1.96445 A7 1.79023 0.00134 0.00000 0.00455 0.00455 1.79478 A8 1.79080 0.00109 0.00000 0.00613 0.00613 1.79692 A9 1.87027 0.00067 0.00000 0.00598 0.00598 1.87625 A10 1.90410 -0.00024 0.00000 -0.00141 -0.00141 1.90269 A11 1.93188 -0.00040 0.00000 -0.00423 -0.00422 1.92765 A12 1.91944 -0.00021 0.00000 0.00008 0.00007 1.91951 A13 1.90703 -0.00027 0.00000 -0.00155 -0.00155 1.90548 A14 1.93022 0.00044 0.00000 0.00126 0.00125 1.93147 A15 1.94117 0.00031 0.00000 0.00412 0.00409 1.94526 A16 1.97544 0.00025 0.00000 0.00522 0.00519 1.98064 A17 1.85296 -0.00017 0.00000 -0.00336 -0.00335 1.84962 A18 1.91660 -0.00010 0.00000 0.00246 0.00242 1.91901 A19 1.90259 -0.00031 0.00000 -0.00707 -0.00706 1.89552 A20 1.87154 -0.00002 0.00000 -0.00239 -0.00238 1.86916 A21 1.95486 -0.00043 0.00000 -0.00174 -0.00174 1.95312 A22 1.89171 -0.00039 0.00000 -0.00580 -0.00580 1.88591 A23 1.87492 0.00032 0.00000 0.00325 0.00325 1.87818 A24 1.89069 0.00054 0.00000 0.00296 0.00296 1.89364 A25 1.94157 0.00018 0.00000 0.00306 0.00306 1.94462 A26 1.90925 -0.00025 0.00000 -0.00207 -0.00207 1.90718 A27 2.14895 -0.00040 0.00000 -0.00169 -0.00169 2.14726 A28 2.10690 0.00040 0.00000 0.00154 0.00153 2.10844 A29 2.02730 0.00000 0.00000 0.00014 0.00014 2.02744 A30 1.91999 0.00088 0.00000 0.00616 0.00616 1.92615 A31 1.93281 -0.00003 0.00000 -0.00043 -0.00044 1.93238 A32 1.91992 -0.00019 0.00000 -0.00164 -0.00164 1.91828 A33 1.90125 -0.00034 0.00000 -0.00125 -0.00126 1.89999 A34 1.89792 -0.00030 0.00000 -0.00139 -0.00139 1.89653 A35 1.89130 -0.00004 0.00000 -0.00158 -0.00159 1.88972 A36 1.97900 -0.00050 0.00000 -0.00145 -0.00146 1.97754 A37 2.10844 -0.00014 0.00000 -0.00093 -0.00094 2.10750 A38 2.19537 0.00063 0.00000 0.00215 0.00213 2.19750 A39 2.08094 -0.00000 0.00000 -0.00002 -0.00003 2.08091 A40 2.04026 0.00003 0.00000 0.00009 0.00008 2.04034 A41 2.16199 -0.00003 0.00000 -0.00006 -0.00007 2.16192 A42 2.13277 0.00005 0.00000 0.00041 0.00041 2.13317 A43 2.05302 0.00061 0.00000 0.00377 0.00377 2.05679 A44 2.09736 -0.00066 0.00000 -0.00414 -0.00415 2.09322 A45 1.99731 0.00020 0.00000 0.00086 0.00086 1.99817 A46 2.07256 0.00121 0.00000 0.00483 0.00483 2.07738 A47 2.21331 -0.00142 0.00000 -0.00568 -0.00568 2.20763 A48 2.04788 -0.00023 0.00000 -0.00112 -0.00111 2.04677 A49 2.11256 -0.00007 0.00000 -0.00064 -0.00064 2.11192 A50 2.12275 0.00031 0.00000 0.00176 0.00175 2.12450 A51 2.06996 -0.00042 0.00000 -0.00184 -0.00184 2.06812 A52 2.12265 -0.00011 0.00000 -0.00106 -0.00106 2.12158 A53 2.09058 0.00053 0.00000 0.00290 0.00290 2.09348 A54 1.93194 -0.00122 0.00000 -0.00497 -0.00498 1.92696 A55 2.14314 0.00036 0.00000 0.00095 0.00095 2.14409 A56 2.20809 0.00085 0.00000 0.00402 0.00402 2.21211 A57 1.92847 -0.00006 0.00000 -0.00116 -0.00116 1.92731 A58 2.10588 -0.00013 0.00000 -0.00045 -0.00045 2.10543 A59 2.24883 0.00019 0.00000 0.00160 0.00160 2.25043 A60 2.07020 -0.00020 0.00000 -0.00076 -0.00076 2.06944 A61 2.08652 -0.00043 0.00000 -0.00170 -0.00170 2.08482 A62 2.12646 0.00063 0.00000 0.00246 0.00246 2.12893 A63 2.12836 -0.00114 0.00000 -0.00460 -0.00460 2.12377 A64 2.08484 0.00105 0.00000 0.00416 0.00416 2.08900 A65 2.06998 0.00009 0.00000 0.00044 0.00044 2.07042 A66 2.00683 -0.00174 0.00000 -0.00728 -0.00728 1.99955 A67 2.12226 0.00071 0.00000 0.00263 0.00263 2.12489 A68 2.15409 0.00103 0.00000 0.00464 0.00464 2.15873 A69 2.11130 -0.00013 0.00000 -0.00047 -0.00047 2.11083 A70 2.09860 0.00027 0.00000 0.00151 0.00151 2.10012 A71 2.07326 -0.00014 0.00000 -0.00104 -0.00104 2.07222 A72 2.10886 0.00035 0.00000 0.00161 0.00161 2.11047 A73 2.07053 0.00057 0.00000 0.00385 0.00385 2.07437 A74 2.10380 -0.00092 0.00000 -0.00546 -0.00546 2.09834 A75 2.09464 -0.00048 0.00000 -0.00202 -0.00202 2.09261 A76 2.10087 -0.00031 0.00000 -0.00245 -0.00245 2.09843 A77 2.08767 0.00080 0.00000 0.00447 0.00447 2.09214 A78 2.09664 -0.00088 0.00000 -0.00391 -0.00391 2.09274 A79 2.09945 0.00005 0.00000 -0.00045 -0.00045 2.09900 A80 2.08709 0.00083 0.00000 0.00436 0.00436 2.09145 A81 2.08494 0.00106 0.00000 0.00435 0.00435 2.08929 A82 2.09717 -0.00032 0.00000 -0.00133 -0.00133 2.09584 A83 2.10107 -0.00074 0.00000 -0.00302 -0.00302 2.09805 A84 3.14026 0.00003 0.00000 0.00204 0.00204 3.14230 A85 3.14118 -0.00001 0.00000 -0.00076 -0.00076 3.14042 D1 0.00610 -0.00002 0.00000 0.00002 0.00002 0.00611 D2 3.11992 -0.00011 0.00000 -0.00854 -0.00852 3.11140 D3 -0.00433 0.00004 0.00000 0.00208 0.00208 -0.00225 D4 3.13310 0.00001 0.00000 0.00043 0.00043 3.13353 D5 -2.77069 -0.00048 0.00000 -0.02785 -0.02785 -2.79854 D6 -0.69324 -0.00047 0.00000 -0.02513 -0.02513 -0.71837 D7 1.43453 -0.00033 0.00000 -0.02721 -0.02720 1.40733 D8 3.11496 -0.00003 0.00000 -0.00050 -0.00052 3.11444 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0.00000 -0.00317 -0.00318 3.14062 D28 -0.00763 -0.00001 0.00000 -0.00069 -0.00068 -0.00831 D29 3.13933 -0.00000 0.00000 0.00022 0.00022 3.13955 D30 -0.89329 -0.00025 0.00000 -0.04724 -0.04725 -0.94054 D31 1.27412 0.00005 0.00000 -0.03679 -0.03678 1.23734 D32 -2.96063 0.00006 0.00000 -0.03896 -0.03896 -2.99959 D33 -2.96082 -0.00024 0.00000 -0.04908 -0.04909 -3.00991 D34 -0.79341 0.00006 0.00000 -0.03863 -0.03862 -0.83203 D35 1.25503 0.00007 0.00000 -0.04080 -0.04080 1.21423 D36 1.20062 -0.00049 0.00000 -0.04969 -0.04969 1.15093 D37 -2.91515 -0.00019 0.00000 -0.03924 -0.03923 -2.95438 D38 -0.86671 -0.00018 0.00000 -0.04141 -0.04141 -0.90812 D39 1.16368 -0.00068 0.00000 -0.06135 -0.06135 1.10233 D40 -0.92181 -0.00028 0.00000 -0.05504 -0.05503 -0.97685 D41 -3.02090 -0.00044 0.00000 -0.05626 -0.05626 -3.07716 D42 -3.07293 -0.00012 0.00000 -0.05489 -0.05489 -3.12782 D43 1.12476 0.00027 0.00000 -0.04858 -0.04858 1.07619 D44 -0.97433 0.00012 0.00000 -0.04980 -0.04980 -1.02413 D45 -0.96509 -0.00030 0.00000 -0.05596 -0.05596 -1.02106 D46 -3.05058 0.00009 0.00000 -0.04965 -0.04965 -3.10023 D47 1.13351 -0.00006 0.00000 -0.05087 -0.05087 1.08264 D48 -3.08044 -0.00007 0.00000 -0.09769 -0.09768 3.10506 D49 0.07059 -0.00004 0.00000 -0.09585 -0.09585 -0.02525 D50 1.14713 -0.00049 0.00000 -0.10155 -0.10155 1.04559 D51 -1.98502 -0.00047 0.00000 -0.09971 -0.09971 -2.08473 D52 -0.96807 -0.00035 0.00000 -0.10143 -0.10143 -1.06950 D53 2.18296 -0.00032 0.00000 -0.09959 -0.09959 2.08337 D54 1.12279 0.00027 0.00000 0.01214 0.01214 1.13493 D55 -0.97986 0.00015 0.00000 0.00995 0.00995 -0.96991 D56 -3.07008 0.00033 0.00000 0.01325 0.01326 -3.05682 D57 -1.07757 -0.00021 0.00000 0.00054 0.00054 -1.07703 D58 3.10296 -0.00033 0.00000 -0.00164 -0.00165 3.10131 D59 1.01274 -0.00014 0.00000 0.00166 0.00166 1.01440 D60 -3.12317 0.00005 0.00000 0.00613 0.00613 -3.11704 D61 1.05736 -0.00007 0.00000 0.00395 0.00395 1.06131 D62 -1.03285 0.00012 0.00000 0.00725 0.00725 -1.02560 D63 1.96571 -0.00013 0.00000 0.00134 0.00134 1.96705 D64 -1.20730 -0.00025 0.00000 -0.00841 -0.00842 -1.21571 D65 -2.13671 0.00038 0.00000 0.01252 0.01253 -2.12419 D66 0.97346 0.00026 0.00000 0.00277 0.00277 0.97623 D67 -0.07181 -0.00005 0.00000 0.00403 0.00404 -0.06778 D68 3.03836 -0.00017 0.00000 -0.00572 -0.00572 3.03264 D69 0.00419 -0.00017 0.00000 -0.00726 -0.00726 -0.00307 D70 -3.13735 -0.00002 0.00000 -0.00040 -0.00040 -3.13776 D71 3.13674 -0.00019 0.00000 -0.00901 -0.00901 3.12773 D72 -0.00480 -0.00004 0.00000 -0.00215 -0.00215 -0.00695 D73 3.13683 0.00002 0.00000 0.00096 0.00096 3.13779 D74 0.00360 -0.00008 0.00000 -0.00386 -0.00387 -0.00027 D75 0.00404 0.00005 0.00000 0.00269 0.00269 0.00673 D76 -3.12918 -0.00005 0.00000 -0.00214 -0.00215 -3.13133 D77 -3.13952 0.00016 0.00000 0.00723 0.00723 -3.13230 D78 0.00239 0.00013 0.00000 0.00589 0.00589 0.00827 D79 0.00202 0.00001 0.00000 0.00051 0.00051 0.00253 D80 -3.13925 -0.00002 0.00000 -0.00083 -0.00083 -3.14008 D81 -0.00065 -0.00003 0.00000 -0.00161 -0.00161 -0.00225 D82 3.14141 -0.00003 0.00000 -0.00145 -0.00145 3.13996 D83 3.13237 0.00008 0.00000 0.00338 0.00337 3.13574 D84 -0.00876 0.00008 0.00000 0.00353 0.00353 -0.00523 D85 0.00202 -0.00007 0.00000 -0.00376 -0.00376 -0.00174 D86 -3.13497 -0.00003 0.00000 -0.00193 -0.00193 -3.13690 D87 3.13779 -0.00002 0.00000 -0.00076 -0.00077 3.13702 D88 0.00080 0.00002 0.00000 0.00106 0.00106 0.00186 D89 -3.04586 -0.00001 0.00000 -0.00095 -0.00095 -3.04681 D90 0.09698 -0.00001 0.00000 -0.00093 -0.00093 0.09605 D91 0.10179 -0.00005 0.00000 -0.00405 -0.00405 0.09774 D92 -3.03856 -0.00005 0.00000 -0.00403 -0.00403 -3.04260 D93 3.14133 0.00001 0.00000 0.00062 0.00062 -3.14123 D94 0.00175 0.00001 0.00000 0.00072 0.00072 0.00247 D95 -0.00058 0.00004 0.00000 0.00197 0.00197 0.00139 D96 -3.14017 0.00004 0.00000 0.00207 0.00207 -3.13810 D97 3.14122 -0.00000 0.00000 -0.00009 -0.00009 3.14113 D98 -0.00240 -0.00000 0.00000 -0.00019 -0.00019 -0.00259 D99 -0.00083 -0.00001 0.00000 -0.00025 -0.00025 -0.00107 D100 3.13874 -0.00000 0.00000 -0.00034 -0.00035 3.13839 D101 -3.13562 -0.00001 0.00000 -0.00041 -0.00041 -3.13603 D102 0.01399 -0.00004 0.00000 -0.00170 -0.00170 0.01229 D103 0.00474 -0.00001 0.00000 -0.00042 -0.00042 0.00432 D104 -3.12884 -0.00004 0.00000 -0.00171 -0.00171 -3.13055 D105 3.13630 0.00001 0.00000 0.00073 0.00073 3.13703 D106 -0.00342 0.00002 0.00000 0.00101 0.00101 -0.00241 D107 -0.00409 0.00002 0.00000 0.00075 0.00075 -0.00335 D108 3.13937 0.00002 0.00000 0.00103 0.00103 3.14041 D109 -0.00219 -0.00000 0.00000 -0.00019 -0.00019 -0.00238 D110 -3.14010 -0.00001 0.00000 -0.00063 -0.00063 -3.14073 D111 3.13151 0.00002 0.00000 0.00109 0.00109 3.13260 D112 -0.00641 0.00001 0.00000 0.00065 0.00065 -0.00576 D113 0.00091 -0.00001 0.00000 -0.00046 -0.00046 0.00044 D114 -3.13978 0.00000 0.00000 0.00012 0.00012 -3.13967 D115 3.14059 -0.00002 0.00000 -0.00074 -0.00074 3.13985 D116 -0.00010 -0.00000 0.00000 -0.00016 -0.00016 -0.00026 D117 -0.00109 0.00001 0.00000 0.00048 0.00048 -0.00061 D118 -3.14112 -0.00001 0.00000 -0.00027 -0.00027 -3.14139 D119 3.13686 0.00002 0.00000 0.00090 0.00090 3.13776 D120 -0.00317 0.00000 0.00000 0.00015 0.00015 -0.00303 D121 0.00172 -0.00000 0.00000 -0.00016 -0.00016 0.00156 D122 -3.14144 0.00001 0.00000 0.00060 0.00060 -3.14084 D123 -3.14077 -0.00002 0.00000 -0.00074 -0.00074 -3.14150 D124 -0.00074 0.00000 0.00000 0.00002 0.00002 -0.00072 Item Value Threshold Converged? Maximum Force 0.003231 0.000002 NO RMS Force 0.000563 0.000001 NO Maximum Displacement 0.522713 0.000006 NO RMS Displacement 0.083640 0.000004 NO Predicted change in Energy=-3.408848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768224 -1.767417 2.600360 2 9 0 -3.555613 -1.317367 1.705689 3 9 0 -7.039500 -1.180787 -1.441742 4 8 0 -0.892524 0.275043 -1.255459 5 7 0 -2.097251 2.084286 0.697648 6 7 0 1.540664 -1.020410 0.259859 7 7 0 -1.702204 2.777397 -0.407562 8 7 0 -3.386937 3.861659 0.638430 9 7 0 8.639194 1.017730 -1.683536 10 6 0 -1.583830 -0.217269 -0.123759 11 6 0 -0.903106 -1.573912 0.293638 12 6 0 -1.463189 0.816160 1.033217 13 6 0 -3.064708 -0.478350 -0.468330 14 6 0 -0.836545 -2.558062 -0.889100 15 6 0 0.473009 -1.397382 0.896276 16 6 0 -3.978129 -1.008514 0.447573 17 6 0 -3.563428 -0.200419 -1.747687 18 6 0 2.660939 -0.987726 1.074145 19 6 0 -5.311980 -1.254347 0.155224 20 6 0 -4.895150 -0.429061 -2.092451 21 6 0 -3.101279 2.748943 1.303246 22 6 0 2.430016 -1.362901 2.376116 23 6 0 -5.748486 -0.952709 -1.129525 24 6 0 3.951674 -0.567094 0.498634 25 6 0 -2.510287 3.829888 -0.399854 26 6 0 5.144800 -0.620383 1.242340 27 6 0 4.003815 -0.097176 -0.826758 28 6 0 6.349949 -0.214493 0.687542 29 6 0 5.204305 0.310447 -1.392412 30 6 0 6.388754 0.255707 -0.637835 31 6 0 7.630120 0.675279 -1.214319 32 1 0 -1.541196 -2.004352 1.070102 33 1 0 -0.404298 1.006040 1.219017 34 1 0 -1.927696 0.446992 1.946125 35 1 0 -0.185610 -2.167140 -1.671776 36 1 0 -1.831415 -2.726309 -1.308401 37 1 0 -0.439731 -3.519214 -0.551748 38 1 0 -1.085097 1.231216 -1.326549 39 1 0 -2.876519 0.202163 -2.481997 40 1 0 -5.980157 -1.665505 0.901885 41 1 0 -5.269989 -0.208633 -3.085376 42 1 0 -3.577602 2.395107 2.206623 43 1 0 3.125883 -1.418228 3.200182 44 1 0 -2.456917 4.593761 -1.163282 45 1 0 5.138084 -0.987528 2.262816 46 1 0 3.087717 -0.055664 -1.402973 47 1 0 7.262892 -0.261209 1.271019 48 1 0 5.231932 0.672554 -2.414498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438304 0.000000 3 F 8.811542 4.697067 0.000000 4 O 4.668733 4.289080 6.319767 0.000000 5 N 5.163998 3.835911 6.297898 2.922217 0.000000 6 N 2.575389 5.305719 8.748736 3.145599 4.802627 7 N 5.983807 4.966694 6.724840 2.763382 1.363068 8 N 7.266432 5.290540 6.564648 4.761589 2.196782 9 N 9.384082 12.870620 15.833932 9.570187 11.048929 10 C 3.918666 2.906032 5.694715 1.414574 2.497092 11 C 2.855128 3.015874 6.389164 2.412146 3.869318 12 C 3.756329 3.063070 6.419382 2.420021 1.456978 13 C 5.076408 2.381448 4.152098 2.430136 2.977009 14 C 3.921318 3.957977 6.378005 2.857243 5.065427 15 C 1.768610 4.109908 7.870897 3.048220 4.332170 16 C 5.266715 1.362632 3.601553 3.750839 3.628450 17 C 6.334367 3.629523 3.624611 2.757187 3.653659 18 C 2.553355 6.257238 10.023247 4.432690 5.676212 19 C 6.573492 2.343658 2.353729 4.884737 4.666388 20 C 7.475793 4.124235 2.363631 4.149378 4.682928 21 C 6.087123 4.111358 6.203815 4.188765 1.347809 22 C 1.724956 6.023230 10.211804 5.187530 5.932664 23 C 7.552701 3.602791 1.347671 5.010350 5.088558 24 C 3.999048 7.640632 11.177995 5.220372 6.607489 25 C 7.147009 5.658645 6.834192 3.998267 2.102911 26 C 4.723804 8.740575 12.489015 6.594700 7.749789 27 C 5.000389 8.065179 11.113381 4.929145 6.656245 28 C 6.101320 10.018638 13.592090 7.514540 8.754409 29 C 6.319697 9.433142 12.334382 6.098469 7.799204 30 C 6.794800 10.337171 13.528777 7.307451 8.782910 31 C 8.222175 11.731057 14.788321 8.532135 10.013124 32 H 2.780512 2.221215 6.100735 3.320339 4.143052 33 H 3.312851 3.945359 7.475811 2.625976 2.073772 34 H 3.549594 2.412651 6.344907 3.369167 2.065956 35 H 4.395534 4.846266 6.928319 2.576297 5.229069 36 H 4.791243 3.747361 5.434203 3.145225 5.218883 37 H 3.803121 4.433156 7.058136 3.885437 5.975582 38 H 5.277046 4.668318 6.425414 0.977959 2.418586 39 H 6.556962 4.506313 4.508336 2.333655 3.776214 40 H 6.959587 2.577928 2.617202 5.856951 5.401815 41 H 8.439041 5.207943 2.603418 4.769145 5.443805 42 H 6.030575 3.746183 6.171088 4.867271 2.136599 43 H 2.457698 6.847341 11.177605 6.234380 6.768413 44 H 8.064188 6.661799 7.377196 4.594252 3.144819 45 H 4.451723 8.717772 12.730068 7.095109 8.014728 46 H 4.933237 7.442413 10.189599 3.996679 5.989649 47 H 6.798273 10.878624 14.586401 8.554616 9.666559 48 H 7.143315 9.907405 12.448662 6.245827 8.086741 6 7 8 9 10 6 N 0.000000 7 N 5.038351 0.000000 8 N 6.946882 2.260100 0.000000 9 N 7.636748 10.567358 12.574072 0.000000 10 C 3.248794 3.010412 4.524354 10.414814 0.000000 11 C 2.505897 4.479300 5.986129 10.083716 1.574194 12 C 3.604747 2.445286 3.623773 10.463246 1.555996 13 C 4.693990 3.529872 4.490482 11.861548 1.542690 14 C 3.055422 5.426634 7.074650 10.159087 2.573615 15 C 1.298855 4.884703 6.528643 8.898021 2.581419 16 C 5.521997 4.499356 4.909635 12.955467 2.585566 17 C 5.545663 3.758653 4.714360 12.263441 2.560514 18 C 1.385332 5.950514 7.764225 6.882310 4.477348 19 C 6.857434 5.440787 5.487513 14.254074 3.879750 20 C 6.877701 4.828574 5.304969 13.617595 3.858166 21 C 6.069952 2.210223 1.327297 12.237511 3.624557 22 C 2.320946 6.478130 8.009527 7.791153 4.865471 23 C 7.420693 5.550434 5.646302 14.532546 4.347044 24 C 2.464848 6.631225 8.572550 5.407992 5.581358 25 C 6.353803 1.326950 1.359249 11.570091 4.161013 26 C 3.757004 7.819754 9.656291 4.843032 6.877732 27 C 2.846087 6.402932 8.511308 4.843947 5.632975 28 C 4.895062 8.659551 10.555775 3.518668 7.975154 29 C 4.233609 7.399705 9.515507 3.519015 6.925803 30 C 5.092966 8.477945 10.497423 2.595891 8.003130 31 C 6.490765 9.600105 11.617282 1.164332 9.321097 32 H 3.335041 5.007448 6.164673 10.970681 2.149602 33 H 2.968057 2.732769 4.169866 9.497879 2.165832 34 H 4.126292 3.319861 3.936928 11.187464 2.200888 35 H 2.833059 5.324165 7.206383 9.381935 2.855411 36 H 4.091510 5.578439 7.043517 11.126195 2.785670 37 H 3.290090 6.423545 8.036158 10.212330 3.520650 38 H 3.805408 1.901586 4.009843 9.733183 1.947703 39 H 5.340784 3.509148 4.836270 11.572136 2.721811 40 H 7.575692 6.305149 6.110953 15.086736 4.740994 41 H 7.631158 5.368067 5.829227 14.033335 4.728532 42 H 6.453859 3.239943 2.155541 12.894984 4.028687 43 H 3.364027 7.343672 8.766790 7.757654 5.888318 44 H 7.037393 2.107103 2.155708 11.669719 4.998890 45 H 4.117565 8.251976 9.941289 5.643805 7.174480 46 H 2.467614 5.653355 7.837978 5.661253 4.846221 47 H 5.860266 9.613725 11.437529 3.501327 8.956106 48 H 4.862486 7.519335 9.683784 3.501840 7.245267 11 12 13 14 15 11 C 0.000000 12 C 2.563809 0.000000 13 C 2.540349 2.548581 0.000000 14 C 1.540081 3.933619 3.076843 0.000000 15 C 1.512623 2.944041 3.901565 2.499935 0.000000 16 C 3.130357 3.161857 1.397958 3.749312 4.490565 17 C 3.623645 3.630133 1.400972 3.705609 4.971527 18 C 3.695298 4.501567 5.951616 4.307282 2.233046 19 C 4.422606 4.457697 2.457889 4.777007 5.834013 20 C 4.789626 4.806115 2.447594 4.738457 6.219909 21 C 4.953620 2.547922 3.681744 6.172496 5.489369 22 C 3.935853 4.659262 6.250223 4.770793 2.453771 23 C 5.088123 5.115675 2.804436 5.173212 6.558094 24 C 4.962318 5.614259 7.083256 5.368128 3.598418 25 C 5.680231 3.497523 4.344305 6.621683 6.156652 26 C 6.195677 6.765567 8.387049 6.638834 4.748591 27 C 5.245371 5.846522 7.087862 5.430371 4.138354 28 C 7.389857 7.888400 9.489016 7.721645 5.998435 29 C 6.610147 7.113009 8.357793 6.706231 5.526295 30 C 7.575380 8.047331 9.483434 7.757924 6.331054 31 C 8.952583 9.368005 10.782704 9.068885 7.744338 32 H 1.093313 2.821831 2.648876 2.154438 2.110840 33 H 2.785909 1.091707 3.482575 4.163390 2.578811 34 H 2.804381 1.088785 2.824649 4.273109 3.204260 35 H 2.174757 4.224839 3.548168 1.090466 2.760651 36 H 2.180895 4.262377 2.698158 1.092651 3.454999 37 H 2.171081 4.728112 4.017999 1.093198 2.726176 38 H 3.244514 2.425638 2.752820 3.822534 3.778647 39 H 3.840957 3.838128 2.133863 3.783868 5.019025 40 H 5.114177 5.155474 3.433172 5.519152 6.458736 41 H 5.687828 5.701293 3.432920 5.477123 7.088632 42 H 5.154178 2.888027 3.959190 6.452192 5.701529 43 H 4.970412 5.545071 7.257050 5.807089 3.513710 44 H 6.525116 4.481336 5.155452 7.338212 6.979974 45 H 6.381025 6.952841 8.660497 6.935224 4.878354 46 H 4.594588 5.235059 6.237352 4.682509 3.731415 47 H 8.328384 8.795553 10.475295 8.691520 6.894478 48 H 7.072433 7.532065 8.599209 7.042026 6.155746 16 17 18 19 20 16 C 0.000000 17 C 2.375744 0.000000 18 C 6.668601 6.879341 0.000000 19 C 1.387465 2.790926 8.030127 0.000000 20 C 2.761959 1.394498 8.211816 2.430409 0.000000 21 C 3.952155 4.268550 6.871560 4.715028 4.984822 22 C 6.701431 7.367393 1.374485 8.054976 8.631234 23 C 2.371606 2.392184 8.693435 1.390001 1.389106 24 C 7.942243 7.852207 1.474497 9.295457 9.219494 25 C 5.126678 4.378258 7.219671 5.831556 5.166344 26 C 9.165703 9.216825 2.516504 10.532234 10.581022 27 C 8.134241 7.623774 2.491952 9.438610 8.994649 28 C 10.361334 10.208113 3.788951 11.720292 11.585623 29 C 9.457393 8.789786 3.773310 10.744115 10.150661 30 C 10.499935 10.024258 4.286445 11.824398 11.397865 31 C 11.846876 11.240411 5.717990 13.156635 12.604486 32 H 2.705158 3.909416 4.323365 3.952002 4.871581 33 H 4.174424 4.498553 3.659477 5.506936 5.761344 34 H 2.927188 4.091333 4.886137 4.189899 5.087568 35 H 4.496359 3.909399 4.127219 5.518223 5.037624 36 H 3.262307 3.094020 5.374053 4.052555 3.908780 37 H 4.452248 4.711916 4.320430 5.419247 5.636805 38 H 4.066145 2.892933 4.971903 5.122520 4.226066 39 H 3.355841 1.083110 6.687707 3.873994 2.150596 40 H 2.155495 3.873925 8.669349 1.083058 3.416443 41 H 3.845834 2.168370 8.989339 3.405403 1.083970 42 H 3.852183 4.730067 7.186478 4.531536 5.309793 43 H 7.629660 8.409004 2.218454 8.971965 9.660611 44 H 6.024485 4.954802 7.896298 6.640046 5.660131 45 H 9.295207 9.613531 2.747578 10.663815 10.951987 46 H 7.366045 6.661645 2.680857 8.626687 8.021283 47 H 11.295887 11.239461 4.663106 12.663282 12.615827 48 H 9.789926 8.863694 4.640815 11.022273 10.191912 21 22 23 24 25 21 C 0.000000 22 C 6.975209 0.000000 23 C 5.160263 8.907618 0.000000 24 C 7.835027 2.544345 9.843409 0.000000 25 C 2.101967 7.686199 5.821649 7.867507 0.000000 26 C 8.908080 3.034276 11.153468 1.406943 9.005669 27 C 7.944789 3.786463 9.794436 1.407197 7.618241 28 C 9.924050 4.419955 12.256379 2.431406 9.800165 29 C 9.066177 4.969766 11.028522 2.432122 8.537363 30 C 10.002238 5.232151 12.207155 2.812103 9.592932 31 C 11.216111 6.639765 13.477560 4.243661 10.650951 32 H 5.008196 4.229380 4.862675 5.706479 6.094118 33 H 3.212244 3.870929 6.157328 4.687024 3.876861 34 H 2.662625 4.738170 5.100708 6.139267 4.157766 35 H 6.443582 4.886074 5.719656 4.938415 6.556390 36 H 6.197713 5.796062 4.303615 6.432084 6.653575 37 H 7.057949 4.632226 5.924834 5.394697 7.636726 38 H 3.644764 5.726708 5.153208 5.651041 3.105322 39 H 4.567787 7.362744 3.378033 7.490002 4.198790 40 H 5.285488 8.543766 2.165266 10.000520 6.628263 41 H 5.719315 9.510536 2.146616 9.900136 5.580111 42 H 1.080821 7.088217 5.201009 8.269333 3.160930 43 H 7.729245 1.079990 9.885216 2.950377 8.501141 44 H 3.146794 8.478872 6.449721 8.394429 1.081283 45 H 9.097752 2.736306 11.402920 2.167181 9.423103 46 H 7.313899 4.052524 8.885829 2.150370 6.887773 47 H 10.792502 5.078548 13.249028 3.413841 10.725852 48 H 9.358174 5.911328 11.174177 3.414985 8.600553 26 27 28 29 30 26 C 0.000000 27 C 2.420074 0.000000 28 C 1.387420 2.794854 0.000000 29 C 2.794979 1.388271 2.431928 0.000000 30 C 2.418681 2.418296 1.406847 1.405455 0.000000 31 C 3.727027 3.727865 2.459188 2.459552 1.431559 32 H 6.829902 6.162998 8.100624 7.544803 8.420750 33 H 5.782584 4.983346 6.884187 6.225740 7.082123 34 H 7.187127 6.570222 8.398869 7.875907 8.710728 35 H 6.268795 4.748693 7.217530 5.938658 7.082478 36 H 7.720672 6.418273 8.787931 7.663570 8.770021 37 H 6.542855 5.615254 7.652240 6.872275 7.802926 38 H 6.988506 5.283128 7.837509 6.356786 7.568645 39 H 8.881938 7.082967 9.764594 8.154669 9.447173 40 H 11.179126 10.253174 12.417041 11.587078 12.611573 41 H 11.285676 9.545534 12.217115 10.622919 11.921928 42 H 9.279187 8.537608 10.376603 9.717034 10.582827 43 H 2.923307 4.328070 4.261096 5.329172 5.308368 44 H 9.526826 7.991195 10.203223 8.780297 9.866140 45 H 1.084533 3.409510 2.132531 3.879409 3.394641 46 H 3.398261 1.083043 3.877839 2.148044 3.402827 47 H 2.148521 3.879324 1.084478 3.414445 2.162185 48 H 3.879658 2.149808 3.414596 1.084686 2.160678 31 32 33 34 35 31 C 0.000000 32 H 9.824054 0.000000 33 H 8.401333 3.221361 0.000000 34 H 10.069378 2.631708 1.778191 0.000000 35 H 8.329120 3.063006 4.298089 4.791425 0.000000 36 H 10.054864 2.502544 4.728100 4.546543 1.775777 37 H 9.118951 2.477585 4.859505 4.917743 1.774020 38 H 8.733651 4.052267 2.644635 3.469204 3.532291 39 H 10.593408 4.389671 4.522787 4.535248 3.675737 40 H 13.971300 4.455053 6.190955 4.687806 6.360200 41 H 13.065028 5.864853 6.608946 6.075917 5.628936 42 H 11.843719 4.979344 3.602045 2.566165 6.881982 43 H 6.645204 5.163565 4.718503 5.530856 5.938251 44 H 10.821526 7.025785 4.770779 5.210008 7.150327 45 H 4.589732 6.860705 5.981791 7.216882 6.724151 46 H 4.604703 5.598243 4.494020 6.051735 3.904518 47 H 2.681189 8.977242 7.771385 9.242522 8.232423 48 H 2.681742 8.073632 6.714219 8.386071 6.161596 36 37 38 39 40 36 H 0.000000 37 H 1.771442 0.000000 38 H 4.027323 4.856275 0.000000 39 H 3.323481 4.848964 2.367109 0.000000 40 H 4.818997 6.020433 6.108889 4.956957 0.000000 41 H 4.617372 6.380487 4.762348 2.502303 4.304075 42 H 6.452400 7.241135 4.477782 5.223378 4.895220 43 H 6.827386 5.586119 6.726307 8.422687 9.394854 44 H 7.348180 8.382326 3.635279 4.604477 7.473724 45 H 8.021899 6.741159 7.518932 9.389487 11.221723 46 H 5.598138 5.016339 4.367411 6.066538 9.493699 47 H 9.769163 8.559642 8.869250 10.821621 13.322412 48 H 7.916224 7.294417 6.434329 8.122364 11.923753 41 42 43 44 45 41 H 0.000000 42 H 6.135869 0.000000 43 H 10.557558 7.775950 0.000000 44 H 5.888192 4.176874 9.292551 0.000000 45 H 11.727652 9.349254 2.261218 10.028608 0.000000 46 H 8.526730 7.966301 4.800737 7.239998 4.302370 47 H 13.268536 11.200343 4.709055 11.134237 2.454793 48 H 10.560157 10.096031 6.350705 8.721228 4.964066 46 47 48 46 H 0.000000 47 H 4.962315 0.000000 48 H 2.480150 4.310423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2653698 0.0625429 0.0589707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.4298661772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.011542 -0.014077 -0.011159 Rot= 0.999999 0.000831 0.000208 -0.000872 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1630 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2591 206. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44154176 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000097492 0.000047693 -0.000335169 2 9 -0.000886891 0.001496402 0.000108969 3 9 -0.000781597 -0.000156011 -0.000196138 4 8 0.000439576 -0.002510487 -0.000041650 5 7 -0.000691426 0.000532858 0.000295694 6 7 0.000805906 0.000488238 -0.000469101 7 7 -0.000379649 0.000344499 -0.000484284 8 7 -0.000760877 0.001469694 0.000060011 9 7 0.000160778 0.000015226 -0.000032843 10 6 -0.000045784 -0.001194701 -0.000389472 11 6 0.000043427 0.000372016 0.000404967 12 6 0.000714506 -0.000696864 -0.000697304 13 6 -0.000054230 0.000060511 -0.000241973 14 6 0.000162006 0.000432499 0.000115738 15 6 -0.000400183 -0.000109881 0.000368251 16 6 0.000146796 -0.000081804 0.000782411 17 6 0.000225864 0.000538346 0.000740622 18 6 -0.000161952 -0.000207040 -0.000437593 19 6 -0.000416866 -0.000035632 -0.000218282 20 6 -0.000536350 0.000040692 -0.000135772 21 6 0.000699015 -0.000281966 -0.001193335 22 6 -0.000243088 -0.000017360 0.000256931 23 6 0.001244351 0.000261587 0.000358959 24 6 -0.000351827 0.000046576 -0.000240141 25 6 -0.000554702 -0.000874147 0.001684538 26 6 -0.000048247 -0.000014127 0.000044174 27 6 -0.000112332 -0.000301265 0.000712197 28 6 0.000187244 0.000105203 -0.000216088 29 6 0.000230378 0.000130893 -0.000236112 30 6 0.000034305 -0.000085538 0.000252689 31 6 -0.000150489 0.000033830 -0.000064871 32 1 0.001002923 0.000019296 -0.000740047 33 1 0.000009022 -0.000010705 0.000416057 34 1 -0.000622804 -0.000380772 0.000393398 35 1 0.000067302 -0.000062444 -0.000328608 36 1 0.000091906 -0.000026349 -0.000042334 37 1 0.000084855 -0.000012133 -0.000041951 38 1 0.001211646 0.001186252 0.000239615 39 1 -0.000340895 -0.000557815 -0.000404487 40 1 0.000057214 -0.000042436 -0.000016539 41 1 0.000107410 0.000007073 0.000041792 42 1 -0.000003773 0.000118590 -0.000098787 43 1 -0.000144966 0.000021382 0.000027771 44 1 -0.000045265 -0.000127926 0.000120006 45 1 0.000040230 0.000031785 -0.000083370 46 1 -0.000061943 0.000030256 -0.000107420 47 1 -0.000051097 -0.000002366 -0.000031458 48 1 -0.000016918 -0.000041629 0.000100342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510487 RMS 0.000506556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964829 RMS 0.000642838 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= 3.00D-04 DEPred=-3.41D-04 R=-8.81D-01 Trust test=-8.81D-01 RLast= 3.26D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00705 Eigenvalues --- 0.00947 0.01105 0.01142 0.01328 0.01567 Eigenvalues --- 0.01575 0.01648 0.01655 0.01667 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 0.02304 0.02418 Eigenvalues --- 0.02444 0.02470 0.02507 0.03576 0.04603 Eigenvalues --- 0.04805 0.04982 0.05409 0.05508 0.05602 Eigenvalues --- 0.05732 0.06354 0.06890 0.09290 0.12688 Eigenvalues --- 0.14730 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 0.16957 Eigenvalues --- 0.17006 0.18299 0.18587 0.21363 0.22049 Eigenvalues --- 0.22353 0.22700 0.23270 0.23565 0.23688 Eigenvalues --- 0.23915 0.24029 0.24547 0.24648 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25738 0.26592 0.27215 0.28190 Eigenvalues --- 0.28393 0.28548 0.31170 0.32013 0.34296 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34938 Eigenvalues --- 0.35236 0.35362 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37503 0.40408 0.41086 0.41845 Eigenvalues --- 0.42213 0.42539 0.43000 0.44526 0.44737 Eigenvalues --- 0.46041 0.46106 0.46454 0.46684 0.46715 Eigenvalues --- 0.47091 0.47556 0.47619 0.48105 0.50214 Eigenvalues --- 0.51727 0.51876 0.53617 0.54734 0.56606 Eigenvalues --- 0.59894 0.64668 1.25130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.12428324D-03. DidBck=T Rises=T En-DIIS coefs: 0.42246 0.57754 Iteration 1 RMS(Cart)= 0.07164165 RMS(Int)= 0.00170425 Iteration 2 RMS(Cart)= 0.00296338 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34219 -0.00039 0.00167 -0.00357 -0.00189 3.34029 R2 3.25969 -0.00032 0.00174 -0.00361 -0.00187 3.25783 R3 2.57500 -0.00051 0.00149 -0.00313 -0.00164 2.57337 R4 2.54673 0.00082 -0.00234 0.00487 0.00254 2.54926 R5 2.67316 0.00019 -0.00310 0.00597 0.00287 2.67603 R6 1.84808 0.00090 -0.00005 0.00066 0.00061 1.84868 R7 2.57583 -0.00031 -0.00149 0.00264 0.00115 2.57697 R8 2.75329 0.00171 -0.00075 0.00289 0.00214 2.75543 R9 2.54699 0.00008 0.00214 -0.00397 -0.00183 2.54516 R10 2.45448 0.00067 -0.00196 0.00401 0.00206 2.45653 R11 2.61790 -0.00031 -0.00174 0.00307 0.00133 2.61923 R12 2.50757 0.00040 0.00082 -0.00133 -0.00050 2.50707 R13 2.50823 -0.00003 -0.00318 0.00595 0.00277 2.51100 R14 2.56861 -0.00076 -0.00150 0.00234 0.00084 2.56944 R15 2.20027 0.00016 -0.00065 0.00127 0.00062 2.20088 R16 2.97480 -0.00051 -0.00135 0.00189 0.00054 2.97534 R17 2.94041 0.00029 -0.00076 0.00177 0.00101 2.94142 R18 2.91526 0.00074 -0.00018 0.00120 0.00101 2.91627 R19 2.91033 0.00003 -0.00051 0.00100 0.00049 2.91082 R20 2.85844 -0.00034 -0.00123 0.00195 0.00073 2.85917 R21 2.06606 -0.00112 0.00095 -0.00284 -0.00189 2.06417 R22 2.06303 0.00008 0.00036 -0.00061 -0.00025 2.06278 R23 2.05751 0.00072 0.00080 -0.00083 -0.00003 2.05748 R24 2.64176 0.00076 -0.00042 0.00136 0.00094 2.64269 R25 2.64745 0.00005 -0.00063 0.00124 0.00061 2.64807 R26 2.06068 0.00025 -0.00015 0.00051 0.00036 2.06105 R27 2.06481 -0.00006 0.00016 -0.00037 -0.00021 2.06461 R28 2.06584 0.00003 0.00027 -0.00049 -0.00021 2.06563 R29 2.62193 0.00018 -0.00000 0.00014 0.00014 2.62207 R30 2.63522 0.00016 -0.00019 0.00046 0.00027 2.63549 R31 2.04678 -0.00015 0.00018 -0.00048 -0.00030 2.04648 R32 2.59740 0.00030 0.00026 -0.00031 -0.00005 2.59735 R33 2.78640 -0.00018 -0.00023 0.00027 0.00003 2.78643 R34 2.62672 -0.00036 0.00008 -0.00041 -0.00033 2.62639 R35 2.04668 -0.00003 -0.00013 0.00021 0.00008 2.04677 R36 2.62503 -0.00035 -0.00001 -0.00024 -0.00026 2.62477 R37 2.04841 -0.00007 -0.00013 0.00018 0.00005 2.04845 R38 2.04246 -0.00012 0.00022 -0.00052 -0.00030 2.04215 R39 2.04088 -0.00007 -0.00021 0.00033 0.00012 2.04100 R40 2.65874 0.00012 -0.00119 0.00232 0.00113 2.65987 R41 2.65922 -0.00046 -0.00152 0.00252 0.00100 2.66021 R42 2.04333 -0.00017 -0.00034 0.00049 0.00014 2.04347 R43 2.62184 0.00021 0.00036 -0.00053 -0.00017 2.62167 R44 2.04947 -0.00009 0.00061 -0.00123 -0.00062 2.04885 R45 2.62345 0.00027 0.00058 -0.00090 -0.00033 2.62313 R46 2.04666 0.00011 0.00062 -0.00107 -0.00045 2.04621 R47 2.65856 -0.00021 -0.00120 0.00211 0.00091 2.65947 R48 2.04937 -0.00006 0.00017 -0.00038 -0.00020 2.04916 R49 2.65592 -0.00004 -0.00079 0.00145 0.00066 2.65659 R50 2.04976 -0.00011 0.00006 -0.00022 -0.00015 2.04961 R51 2.70526 0.00006 0.00138 -0.00255 -0.00117 2.70409 A1 1.55728 -0.00002 -0.00177 0.00327 0.00150 1.55878 A2 1.87780 0.00105 0.00147 -0.00063 0.00084 1.87863 A3 2.09810 0.00231 0.00049 0.00207 0.00256 2.10066 A4 1.90653 -0.00068 -0.00091 0.00082 -0.00009 1.90644 A5 2.27827 -0.00163 0.00035 -0.00278 -0.00243 2.27584 A6 1.96445 -0.00037 0.00076 -0.00186 -0.00109 1.96335 A7 1.79478 -0.00041 -0.00263 0.00438 0.00175 1.79653 A8 1.79692 -0.00139 -0.00354 0.00461 0.00107 1.79800 A9 1.87625 -0.00278 -0.00346 0.00023 -0.00322 1.87303 A10 1.90269 0.00205 0.00082 0.00242 0.00324 1.90592 A11 1.92765 0.00089 0.00244 -0.00129 0.00116 1.92881 A12 1.91951 0.00028 -0.00004 -0.00050 -0.00054 1.91897 A13 1.90548 0.00253 0.00089 0.00324 0.00413 1.90961 A14 1.93147 -0.00296 -0.00072 -0.00398 -0.00470 1.92677 A15 1.94526 -0.00018 -0.00236 0.00353 0.00119 1.94645 A16 1.98064 -0.00022 -0.00300 0.00432 0.00133 1.98197 A17 1.84962 0.00045 0.00193 -0.00098 0.00095 1.85057 A18 1.91901 0.00003 -0.00140 0.00150 0.00013 1.91914 A19 1.89552 0.00002 0.00408 -0.00681 -0.00274 1.89278 A20 1.86916 -0.00007 0.00137 -0.00253 -0.00116 1.86800 A21 1.95312 0.00222 0.00100 0.00160 0.00260 1.95572 A22 1.88591 0.00016 0.00335 -0.00174 0.00159 1.88749 A23 1.87818 -0.00150 -0.00188 -0.00235 -0.00423 1.87395 A24 1.89364 -0.00022 -0.00171 0.00591 0.00420 1.89784 A25 1.94462 -0.00093 -0.00176 -0.00091 -0.00267 1.94195 A26 1.90718 0.00028 0.00120 -0.00273 -0.00153 1.90565 A27 2.14726 0.00018 0.00097 -0.00159 -0.00064 2.14661 A28 2.10844 0.00025 -0.00089 0.00199 0.00108 2.10952 A29 2.02744 -0.00043 -0.00008 -0.00029 -0.00039 2.02705 A30 1.92615 0.00029 -0.00356 0.00725 0.00369 1.92984 A31 1.93238 0.00006 0.00025 -0.00035 -0.00010 1.93228 A32 1.91828 -0.00002 0.00095 -0.00181 -0.00086 1.91742 A33 1.89999 -0.00018 0.00073 -0.00173 -0.00100 1.89899 A34 1.89653 -0.00014 0.00080 -0.00179 -0.00099 1.89554 A35 1.88972 -0.00003 0.00092 -0.00177 -0.00085 1.88886 A36 1.97754 0.00022 0.00084 -0.00126 -0.00041 1.97713 A37 2.10750 -0.00034 0.00054 -0.00149 -0.00094 2.10656 A38 2.19750 0.00012 -0.00123 0.00244 0.00121 2.19871 A39 2.08091 0.00049 0.00002 0.00059 0.00059 2.08150 A40 2.04034 -0.00049 -0.00005 -0.00056 -0.00061 2.03972 A41 2.16192 0.00000 0.00004 -0.00000 0.00004 2.16195 A42 2.13317 0.00022 -0.00023 0.00076 0.00053 2.13370 A43 2.05679 0.00041 -0.00217 0.00496 0.00278 2.05957 A44 2.09322 -0.00063 0.00239 -0.00572 -0.00333 2.08989 A45 1.99817 0.00011 -0.00050 0.00106 0.00056 1.99873 A46 2.07738 -0.00022 -0.00279 0.00496 0.00217 2.07956 A47 2.20763 0.00011 0.00328 -0.00601 -0.00273 2.20490 A48 2.04677 0.00005 0.00064 -0.00116 -0.00051 2.04625 A49 2.11192 -0.00006 0.00037 -0.00078 -0.00042 2.11150 A50 2.12450 0.00001 -0.00101 0.00194 0.00093 2.12543 A51 2.06812 0.00001 0.00106 -0.00206 -0.00100 2.06713 A52 2.12158 -0.00010 0.00061 -0.00130 -0.00069 2.12090 A53 2.09348 0.00009 -0.00168 0.00336 0.00168 2.09516 A54 1.92696 0.00127 0.00287 -0.00361 -0.00074 1.92622 A55 2.14409 -0.00054 -0.00055 0.00034 -0.00021 2.14389 A56 2.21211 -0.00074 -0.00232 0.00326 0.00093 2.21304 A57 1.92731 0.00007 0.00067 -0.00122 -0.00055 1.92676 A58 2.10543 -0.00015 0.00026 -0.00074 -0.00049 2.10494 A59 2.25043 0.00009 -0.00092 0.00196 0.00104 2.25146 A60 2.06944 -0.00007 0.00044 -0.00087 -0.00043 2.06900 A61 2.08482 -0.00007 0.00098 -0.00190 -0.00092 2.08390 A62 2.12893 0.00014 -0.00142 0.00278 0.00135 2.13028 A63 2.12377 0.00029 0.00265 -0.00460 -0.00194 2.12183 A64 2.08900 -0.00016 -0.00240 0.00430 0.00190 2.09090 A65 2.07042 -0.00013 -0.00025 0.00029 0.00004 2.07046 A66 1.99955 0.00121 0.00420 -0.00621 -0.00201 1.99754 A67 2.12489 -0.00058 -0.00152 0.00206 0.00054 2.12543 A68 2.15873 -0.00063 -0.00268 0.00415 0.00147 2.16020 A69 2.11083 0.00007 0.00027 -0.00041 -0.00014 2.11069 A70 2.10012 0.00001 -0.00087 0.00167 0.00080 2.10091 A71 2.07222 -0.00007 0.00060 -0.00125 -0.00065 2.07157 A72 2.11047 0.00012 -0.00093 0.00191 0.00097 2.11145 A73 2.07437 0.00000 -0.00222 0.00421 0.00199 2.07637 A74 2.09834 -0.00013 0.00315 -0.00612 -0.00297 2.09537 A75 2.09261 0.00001 0.00117 -0.00217 -0.00101 2.09161 A76 2.09843 -0.00001 0.00141 -0.00267 -0.00125 2.09717 A77 2.09214 0.00000 -0.00258 0.00484 0.00226 2.09440 A78 2.09274 0.00002 0.00226 -0.00422 -0.00196 2.09078 A79 2.09900 -0.00002 0.00026 -0.00053 -0.00026 2.09874 A80 2.09145 0.00001 -0.00252 0.00474 0.00223 2.09367 A81 2.08929 -0.00008 -0.00251 0.00461 0.00210 2.09139 A82 2.09584 0.00011 0.00077 -0.00130 -0.00054 2.09530 A83 2.09805 -0.00002 0.00174 -0.00331 -0.00156 2.09649 A84 3.14230 -0.00010 -0.00118 0.00024 -0.00094 3.14136 A85 3.14042 0.00004 0.00044 0.00003 0.00047 3.14089 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11140 0.00002 0.00492 -0.00832 -0.00341 3.10799 D3 -0.00225 -0.00007 -0.00120 0.00102 -0.00019 -0.00244 D4 3.13353 -0.00003 -0.00025 -0.00009 -0.00034 3.13319 D5 -2.79854 0.00146 0.01609 -0.01138 0.00471 -2.79384 D6 -0.71837 0.00134 0.01452 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0.00069 0.00853 D25 -3.13989 -0.00003 -0.00162 0.00258 0.00096 -3.13893 D26 0.00515 0.00014 0.00160 -0.00098 0.00063 0.00577 D27 3.14062 -0.00004 0.00184 -0.00373 -0.00189 3.13873 D28 -0.00831 -0.00004 0.00039 -0.00122 -0.00083 -0.00915 D29 3.13955 -0.00008 -0.00013 -0.00098 -0.00111 3.13844 D30 -0.94054 0.00026 0.02729 -0.03391 -0.00662 -0.94716 D31 1.23734 -0.00001 0.02124 -0.02569 -0.00446 1.23288 D32 -2.99959 0.00007 0.02250 -0.02704 -0.00454 -3.00413 D33 -3.00991 -0.00073 0.02835 -0.03667 -0.00832 -3.01823 D34 -0.83203 -0.00100 0.02231 -0.02845 -0.00615 -0.83818 D35 1.21423 -0.00092 0.02356 -0.02980 -0.00623 1.20799 D36 1.15093 0.00114 0.02870 -0.03350 -0.00480 1.14613 D37 -2.95438 0.00087 0.02266 -0.02528 -0.00263 -2.95701 D38 -0.90812 0.00094 0.02392 -0.02663 -0.00271 -0.91083 D39 1.10233 0.00224 0.03543 0.00980 0.04524 1.14757 D40 -0.97685 0.00084 0.03178 0.00716 0.03894 -0.93791 D41 -3.07716 0.00121 0.03249 0.00727 0.03976 -3.03740 D42 -3.12782 0.00025 0.03170 0.01122 0.04293 -3.08490 D43 1.07619 -0.00115 0.02805 0.00858 0.03663 1.11282 D44 -1.02413 -0.00078 0.02876 0.00868 0.03745 -0.98668 D45 -1.02106 0.00168 0.03232 0.01236 0.04469 -0.97637 D46 -3.10023 0.00028 0.02867 0.00972 0.03839 -3.06184 D47 1.08264 0.00065 0.02938 0.00982 0.03920 1.12185 D48 3.10506 0.00076 0.05642 0.04647 0.10289 -3.07524 D49 -0.02525 0.00017 0.05535 0.03508 0.09043 0.06518 D50 1.04559 0.00208 0.05865 0.04498 0.10363 1.14921 D51 -2.08473 0.00150 0.05759 0.03359 0.09117 -1.99356 D52 -1.06950 0.00196 0.05858 0.04603 0.10461 -0.96489 D53 2.08337 0.00138 0.05752 0.03464 0.09216 2.17552 D54 1.13493 -0.00031 -0.00701 0.00730 0.00029 1.13522 D55 -0.96991 -0.00031 -0.00575 0.00492 -0.00083 -0.97074 D56 -3.05682 -0.00031 -0.00766 0.00850 0.00084 -3.05598 D57 -1.07703 0.00009 -0.00031 -0.00213 -0.00244 -1.07947 D58 3.10131 0.00009 0.00095 -0.00451 -0.00356 3.09775 D59 1.01440 0.00009 -0.00096 -0.00093 -0.00189 1.01251 D60 -3.11704 0.00014 -0.00354 0.00400 0.00046 -3.11658 D61 1.06131 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0.00043 -0.00071 -0.00028 3.13957 D116 -0.00026 -0.00000 0.00009 -0.00020 -0.00011 -0.00037 D117 -0.00061 -0.00000 -0.00028 0.00049 0.00021 -0.00039 D118 -3.14139 0.00001 0.00016 -0.00015 0.00001 -3.14138 D119 3.13776 -0.00001 -0.00052 0.00086 0.00034 3.13810 D120 -0.00303 0.00000 -0.00009 0.00023 0.00014 -0.00288 D121 0.00156 -0.00000 0.00009 -0.00016 -0.00007 0.00149 D122 -3.14084 -0.00001 -0.00035 0.00047 0.00013 -3.14071 D123 -3.14150 0.00001 0.00043 -0.00067 -0.00025 3.14144 D124 -0.00072 -0.00000 -0.00001 -0.00004 -0.00005 -0.00077 Item Value Threshold Converged? Maximum Force 0.002965 0.000002 NO RMS Force 0.000643 0.000001 NO Maximum Displacement 0.454145 0.000006 NO RMS Displacement 0.072275 0.000004 NO Predicted change in Energy=-6.009404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.783289 -1.766895 2.583730 2 9 0 -3.606088 -1.077044 1.752951 3 9 0 -7.034946 -1.139233 -1.456046 4 8 0 -0.876175 0.284504 -1.263386 5 7 0 -2.143644 2.068980 0.722341 6 7 0 1.556790 -1.017093 0.244895 7 7 0 -1.800746 2.789726 -0.383353 8 7 0 -3.492546 3.802646 0.718440 9 7 0 8.674407 0.991915 -1.670842 10 6 0 -1.572684 -0.210063 -0.133963 11 6 0 -0.889908 -1.566891 0.280557 12 6 0 -1.458807 0.818662 1.028599 13 6 0 -3.054123 -0.466639 -0.481889 14 6 0 -0.825974 -2.551780 -0.902045 15 6 0 0.487381 -1.391838 0.881906 16 6 0 -3.996946 -0.884077 0.462834 17 6 0 -3.527344 -0.286576 -1.788515 18 6 0 2.677541 -0.990607 1.059948 19 6 0 -5.333185 -1.117482 0.170860 20 6 0 -4.860071 -0.508201 -2.134552 21 6 0 -3.152941 2.690676 1.361716 22 6 0 2.445669 -1.368194 2.361026 23 6 0 -5.741018 -0.920870 -1.143152 24 6 0 3.971432 -0.573947 0.488604 25 6 0 -2.642655 3.814243 -0.342838 26 6 0 5.161449 -0.634006 1.237888 27 6 0 4.031653 -0.101797 -0.836212 28 6 0 6.370786 -0.232834 0.689028 29 6 0 5.235773 0.301228 -1.396999 30 6 0 6.416177 0.239128 -0.636025 31 6 0 7.661118 0.653829 -1.206762 32 1 0 -1.525213 -1.999478 1.056703 33 1 0 -0.403662 1.041529 1.197533 34 1 0 -1.893164 0.426608 1.946774 35 1 0 -0.177911 -2.164151 -1.688998 36 1 0 -1.821960 -2.721531 -1.317792 37 1 0 -0.428273 -3.512298 -0.564295 38 1 0 -1.064792 1.241969 -1.332092 39 1 0 -2.820957 0.029329 -2.546148 40 1 0 -6.024304 -1.438155 0.940689 41 1 0 -5.213137 -0.366278 -3.149562 42 1 0 -3.592139 2.310097 2.272810 43 1 0 3.140764 -1.428273 3.185493 44 1 0 -2.634525 4.588224 -1.097971 45 1 0 5.149214 -1.002043 2.257643 46 1 0 3.119585 -0.053986 -1.417860 47 1 0 7.280117 -0.284969 1.277462 48 1 0 5.268288 0.664748 -2.418353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.520256 0.000000 3 F 8.822616 4.696658 0.000000 4 O 4.665014 4.290049 6.324129 0.000000 5 N 5.171619 3.619167 6.242022 2.955324 0.000000 6 N 2.575005 5.378952 8.759340 3.144581 4.842005 7 N 6.020266 4.772312 6.632062 2.811658 1.363676 8 N 7.265112 4.989437 6.457488 4.811481 2.196622 9 N 9.379880 12.915630 15.854706 9.585410 11.131829 10 C 3.919207 2.906344 5.696277 1.416092 2.500658 11 C 2.853804 3.128183 6.400013 2.410729 3.871252 12 C 3.759059 2.954522 6.410939 2.424454 1.458113 13 C 5.080789 2.381548 4.153109 2.432778 2.951018 14 C 3.918724 4.117388 6.391677 2.859650 5.072111 15 C 1.767607 4.196940 7.881322 3.044944 4.350289 16 C 5.303604 1.361766 3.602312 3.752949 3.496086 17 C 6.315807 3.629465 3.625028 2.762352 3.710481 18 C 2.552004 6.322319 10.034177 4.433135 5.720042 19 C 6.607188 2.342544 2.354419 4.887490 4.542119 20 C 7.462841 4.124164 2.364033 4.154363 4.709848 21 C 6.071010 3.814987 6.138237 4.226640 1.346843 22 C 1.723968 6.089194 10.222745 5.186754 5.963325 23 C 7.561216 3.601351 1.349012 5.013390 5.035908 24 C 3.997115 7.698733 11.191138 5.225487 6.665872 25 C 7.172935 5.407886 6.713299 4.053013 2.104652 26 C 4.718369 8.793820 12.500583 6.599465 7.806171 27 C 5.002041 8.123420 11.132389 4.941507 6.728719 28 C 6.096176 10.068894 13.606489 7.523165 8.820146 29 C 6.320439 9.486850 12.355119 6.113432 7.878601 30 C 6.791199 10.386786 13.546403 7.319429 8.857994 31 C 8.217802 11.777341 14.807144 8.545466 10.092445 32 H 2.777604 2.380270 6.116461 3.319734 4.128754 33 H 3.349274 3.879739 7.468008 2.617723 2.075813 34 H 3.518603 2.287497 6.361522 3.370398 2.063823 35 H 4.397490 4.978073 6.937121 2.581595 5.253386 36 H 4.787538 3.913682 5.449587 3.151780 5.216763 37 H 3.797944 4.625861 7.076354 3.886522 5.979013 38 H 5.272790 4.620984 6.428703 0.978282 2.463445 39 H 6.521707 4.508076 4.506835 2.343666 3.911771 40 H 7.010776 2.576420 2.618223 5.859072 5.235188 41 H 8.413649 5.207920 2.604696 4.773931 5.508531 42 H 5.988564 3.426831 6.136380 4.897363 2.135470 43 H 2.456516 6.906196 11.188052 6.233934 6.798740 44 H 8.100859 6.416148 7.231576 4.652006 3.146600 45 H 4.444394 8.770157 12.738292 7.096349 8.060652 46 H 4.940147 7.505689 10.212429 4.013046 6.065395 47 H 6.790524 10.925335 14.598729 8.561853 9.729158 48 H 7.144853 9.959325 12.471966 6.263622 8.171448 6 7 8 9 10 6 N 0.000000 7 N 5.114647 0.000000 8 N 6.996422 2.258792 0.000000 9 N 7.639807 10.706007 12.713915 0.000000 10 C 3.253987 3.018765 4.529271 10.431185 0.000000 11 C 2.507963 4.500057 5.983092 10.091163 1.574482 12 C 3.616353 2.448596 3.624425 10.488042 1.556532 13 C 4.700184 3.490641 4.456434 11.878527 1.543226 14 C 3.057498 5.454439 7.079216 10.168877 2.575105 15 C 1.299942 4.931721 6.545930 8.900910 2.583108 16 C 5.559602 4.363044 4.720712 12.985958 2.586022 17 C 5.524203 3.797270 4.796642 12.269112 2.562048 18 C 1.386036 6.035651 7.820606 6.881134 4.483200 19 C 6.891103 5.296372 5.281615 14.284749 3.880425 20 C 6.862713 4.827265 5.347250 13.625251 3.859813 21 C 6.097246 2.209866 1.328763 12.327545 3.626094 22 C 2.321936 6.546140 8.043511 7.786094 4.869640 23 C 7.429262 5.465489 5.552725 14.551347 4.347266 24 C 2.467037 6.737406 8.655539 5.406765 5.590816 25 C 6.428264 1.326683 1.359692 11.739038 4.169353 26 C 3.758505 7.926066 9.738857 4.842026 6.885510 27 C 2.851580 6.525555 8.618306 4.842311 5.649200 28 C 4.897640 8.778371 10.656983 3.517906 7.986022 29 C 4.238952 7.532111 9.639428 3.517988 6.943469 30 C 5.095858 8.607393 10.616781 2.595599 8.017215 31 C 6.493237 9.734831 11.748433 1.164657 9.335968 32 H 3.335093 5.008608 6.135916 10.973613 2.149871 33 H 2.998135 2.739933 4.170672 9.520576 2.169326 34 H 4.108873 3.319994 3.932488 11.183929 2.199437 35 H 2.839872 5.373937 7.237764 9.398118 2.860417 36 H 4.094270 5.589953 7.035764 11.139482 2.787662 37 H 3.289576 6.452280 8.033902 10.216221 3.521309 38 H 3.803017 1.958899 4.081144 9.748296 1.949836 39 H 5.296186 3.652165 5.034530 11.568757 2.726561 40 H 7.624592 6.120989 5.824533 15.125391 4.741309 41 H 7.601172 5.408946 5.941532 14.031935 4.729815 42 H 6.457097 3.239496 2.157241 12.952149 4.027650 43 H 3.365287 7.412604 8.800549 7.750000 5.892318 44 H 7.126710 2.107241 2.157008 11.880807 5.008031 45 H 4.117875 8.345916 10.006708 5.642326 7.178504 46 H 2.476825 5.776379 7.947179 5.658088 4.867251 47 H 5.861628 9.730063 11.535657 3.502425 8.964922 48 H 4.867926 7.656892 9.820289 3.502493 7.265165 11 12 13 14 15 11 C 0.000000 12 C 2.563996 0.000000 13 C 2.544741 2.545311 0.000000 14 C 1.540338 3.935447 3.080421 0.000000 15 C 1.513007 2.948809 3.906172 2.500570 0.000000 16 C 3.186400 3.108305 1.398454 3.833953 4.532398 17 C 3.588360 3.665586 1.401296 3.635158 4.946793 18 C 3.696789 4.514843 5.958504 4.308282 2.233716 19 C 4.467293 4.415334 2.458414 4.850081 5.870251 20 C 4.766106 4.830598 2.448360 4.687134 6.202827 21 C 4.941367 2.546664 3.657497 6.166258 5.490818 22 C 3.936230 4.669329 6.256411 4.769922 2.454230 23 C 5.096818 5.106839 2.804104 5.184174 6.566249 24 C 4.966070 5.631914 7.093081 5.372228 3.600312 25 C 5.693624 3.500835 4.302859 6.643741 6.196806 26 C 6.197232 6.780990 8.395312 6.641265 4.748467 27 C 5.255040 5.871108 7.104005 5.440891 4.144635 28 C 7.393527 7.907179 9.500243 7.726731 5.999579 29 C 6.620275 7.139234 8.375526 6.717843 5.532369 30 C 7.581604 8.069833 9.497813 7.765867 6.333624 31 C 8.959005 9.391328 10.798022 9.077418 7.746599 32 H 1.092312 2.819062 2.656017 2.151898 2.109577 33 H 2.807337 1.091577 3.481376 4.183114 2.610527 34 H 2.785110 1.088769 2.836216 4.257400 3.179258 35 H 2.177798 4.233580 3.551233 1.090659 2.765615 36 H 2.180970 4.262674 2.702127 1.092543 3.455403 37 H 2.170596 4.728268 4.022178 1.093085 2.725119 38 H 3.243596 2.430493 2.756742 3.825507 3.774647 39 H 3.777186 3.906061 2.135771 3.653102 4.971556 40 H 5.178259 5.093595 3.433591 5.626585 6.512115 41 H 5.647787 5.740741 3.433350 5.392120 7.056941 42 H 5.128563 2.885056 3.948176 6.431891 5.681674 43 H 4.970331 5.554904 7.262993 5.805622 3.514013 44 H 6.544423 4.484887 5.109526 7.368100 7.030459 45 H 6.379571 6.963581 8.665243 6.934565 4.876196 46 H 4.609722 5.263871 6.257874 4.698135 3.742628 47 H 8.329854 8.811852 10.484505 8.694677 6.893685 48 H 7.084328 7.560355 8.619307 7.055868 6.162655 16 17 18 19 20 16 C 0.000000 17 C 2.376154 0.000000 18 C 6.701990 6.863672 0.000000 19 C 1.387538 2.791168 8.060912 0.000000 20 C 2.762731 1.394640 8.200801 2.431046 0.000000 21 C 3.781427 4.350651 6.901987 4.546831 5.036963 22 C 6.733854 7.352922 1.374460 8.085187 8.621116 23 C 2.371146 2.391480 8.702336 1.389825 1.388970 24 C 7.974453 7.842162 1.474515 9.325894 9.213073 25 C 4.955545 4.437271 7.304716 5.641344 5.177904 26 C 9.194533 9.207331 2.515676 10.559812 10.574499 27 C 8.170550 7.620988 2.493797 9.473437 8.995199 28 C 10.390628 10.203631 3.788385 11.748789 11.583634 29 C 9.492473 8.791531 3.774915 10.778395 10.155059 30 C 10.531013 10.023882 4.285554 11.854913 11.399906 31 C 11.877002 11.242975 5.716484 13.186633 12.609174 32 H 2.776016 3.877863 4.322149 4.007903 4.850700 33 H 4.142395 4.520811 3.693551 5.478648 5.776161 34 H 2.888922 4.139028 4.866857 4.167952 5.131629 35 H 4.566618 3.841079 4.133705 5.579555 4.986312 36 H 3.358188 3.009803 5.375431 4.137360 3.846562 37 H 4.549502 4.637697 4.317774 5.507608 5.579528 38 H 4.042197 2.934099 4.971046 5.103436 4.255723 39 H 3.357266 1.082953 6.654148 3.874093 2.148565 40 H 2.155348 3.874209 8.714162 1.083103 3.417215 41 H 3.846641 2.168111 8.965075 3.406454 1.083995 42 H 3.693592 4.820920 7.188502 4.381522 5.382870 43 H 7.658716 8.396897 2.219025 8.999579 9.652086 44 H 5.851357 5.003764 7.999876 6.437995 5.656951 45 H 9.321347 9.600310 2.746593 10.688718 10.941711 46 H 7.407501 6.661317 2.685553 8.666278 8.024641 47 H 11.322311 11.233941 4.661432 12.689091 12.612527 48 H 9.825714 8.869321 4.642278 11.057649 10.200000 21 22 23 24 25 21 C 0.000000 22 C 6.986951 0.000000 23 C 5.100566 8.916345 0.000000 24 C 7.885226 2.542586 9.854678 0.000000 25 C 2.104353 7.749811 5.715038 7.980831 0.000000 26 C 8.955329 3.029180 11.163128 1.407541 9.120836 27 C 8.015434 3.787009 9.811738 1.407725 7.754043 28 C 9.985029 4.414880 12.268907 2.431754 9.934067 29 C 9.148251 4.969347 11.047530 2.433103 8.690348 30 C 10.078149 5.227881 12.222937 2.811167 9.743195 31 C 11.299987 6.634652 13.494480 4.242108 10.812137 32 H 4.973940 4.227017 4.876041 5.706836 6.083317 33 H 3.210168 3.908858 6.149569 4.717392 3.882496 34 H 2.656189 4.713638 5.115596 6.125427 4.156938 35 H 6.459644 4.890747 5.726417 4.948510 6.605172 36 H 6.184113 5.794642 4.316467 6.437281 6.658860 37 H 7.043452 4.627551 5.939346 5.394433 7.657071 38 H 3.703474 5.724980 5.155644 5.654736 3.175668 39 H 4.739661 7.332856 3.376097 7.463928 4.383143 40 H 5.046705 8.588521 2.165693 10.043206 6.377357 41 H 5.825891 9.488294 2.147537 9.881078 5.653481 42 H 1.080661 7.070554 5.169683 8.289072 3.163162 43 H 7.739679 1.080052 9.893467 2.948405 8.566273 44 H 3.149524 8.558735 6.324750 8.532521 1.081359 45 H 9.130424 2.730186 11.409170 2.167933 9.522202 46 H 7.389438 4.057251 8.907145 2.151886 7.022981 47 H 10.849437 5.071428 13.259477 3.413679 10.857731 48 H 9.450418 5.911218 11.195765 3.415641 8.764137 26 27 28 29 30 26 C 0.000000 27 C 2.421069 0.000000 28 C 1.387330 2.795544 0.000000 29 C 2.796931 1.388099 2.434129 0.000000 30 C 2.418318 2.417077 1.407329 1.405806 0.000000 31 C 3.726014 3.725761 2.458688 2.458214 1.430942 32 H 6.827062 6.169528 8.099569 7.551479 8.422729 33 H 5.812014 5.011520 6.911998 6.251629 7.107460 34 H 7.169029 6.567167 8.385085 7.875169 8.703514 35 H 6.278277 4.764554 7.229829 5.955782 7.096936 36 H 7.723811 6.431152 8.794432 7.678213 8.780502 37 H 6.540445 5.621067 7.651987 6.878794 7.805437 38 H 6.992149 5.293898 7.845240 6.370740 7.579914 39 H 8.858767 7.063947 9.747986 8.142812 9.434895 40 H 11.218558 10.298811 12.456098 11.630975 12.651675 41 H 11.267362 9.533504 12.204092 10.615874 11.913242 42 H 9.293229 8.579362 10.403593 9.769089 10.626224 43 H 2.916709 4.327508 4.253758 5.327239 5.302128 44 H 9.669806 8.154922 10.369744 8.967126 10.052027 45 H 1.084205 3.410472 2.131777 3.881033 3.393968 46 H 3.399799 1.082807 3.878308 2.145895 3.400692 47 H 2.147592 3.879908 1.084370 3.416975 2.163910 48 H 3.881530 2.149425 3.417158 1.084604 2.162289 31 32 33 34 35 31 C 0.000000 32 H 9.826087 0.000000 33 H 8.424465 3.244293 0.000000 34 H 10.063833 2.610269 1.777107 0.000000 35 H 8.344096 3.062877 4.319654 4.782568 0.000000 36 H 10.066487 2.499529 4.743316 4.535772 1.775208 37 H 9.121822 2.473769 4.882826 4.895544 1.773454 38 H 8.746606 4.052814 2.622264 3.478789 3.537738 39 H 10.585739 4.333076 4.569794 4.604887 3.540021 40 H 14.009951 4.535456 6.148693 4.642829 6.451561 41 H 13.059922 5.827589 6.634020 6.133803 5.542481 42 H 11.894807 4.931889 3.596091 2.557410 6.882715 43 H 6.637820 5.160365 4.755509 5.505946 5.942709 44 H 11.022321 7.019331 4.777566 5.209524 7.209634 45 H 4.588428 6.854569 6.011194 7.192550 6.730879 46 H 4.601206 5.610931 4.522576 6.056350 3.924256 47 H 2.682886 8.973411 7.797849 9.225151 8.243385 48 H 2.682109 8.082435 6.737032 8.390318 6.180268 36 37 38 39 40 36 H 0.000000 37 H 1.770716 0.000000 38 H 4.035200 4.857749 0.000000 39 H 3.173969 4.711242 2.455310 0.000000 40 H 4.940393 6.154885 6.078269 4.957113 0.000000 41 H 4.516932 6.282991 4.806083 2.498627 4.305469 42 H 6.429870 7.208293 4.530309 5.386927 4.662549 43 H 6.825007 5.580511 6.724988 8.397526 9.435980 44 H 7.358063 8.412539 3.703552 4.787014 7.208604 45 H 8.021075 6.735955 7.519020 9.362893 11.259311 46 H 5.616465 5.027504 4.381308 6.047314 9.544075 47 H 9.773433 8.557278 8.875744 10.805114 13.358551 48 H 7.934087 7.303154 6.451438 8.115170 11.967790 41 42 43 44 45 41 H 0.000000 42 H 6.260411 0.000000 43 H 10.537952 7.755023 0.000000 44 H 5.950240 4.179600 9.375514 0.000000 45 H 11.705571 9.347821 2.253098 10.153710 0.000000 46 H 8.516488 8.016057 4.804162 7.400150 4.304362 47 H 13.254681 11.221900 4.699146 11.300037 2.452691 48 H 10.557365 10.159791 6.349030 8.921408 4.965612 46 47 48 46 H 0.000000 47 H 4.962676 0.000000 48 H 2.476790 4.313754 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689109 0.0618830 0.0588171 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3073.5358334177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.004701 0.014944 0.003463 Rot= 1.000000 -0.000662 -0.000105 0.000731 Ang= -0.11 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 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1640 1436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2501 1005. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44192680 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000411324 -0.000116395 0.000122913 2 9 0.000160672 -0.000550261 0.000023141 3 9 0.000083221 -0.000043528 0.000072015 4 8 0.000143921 -0.000481635 0.000468925 5 7 0.000597365 0.000723670 -0.001029022 6 7 0.000472119 0.000311494 0.000165192 7 7 0.001032255 -0.001585494 -0.001060428 8 7 -0.001164963 0.000740032 0.000818220 9 7 -0.000478411 -0.000165154 0.000215145 10 6 -0.000158447 0.000053604 0.000051807 11 6 -0.000130500 0.000842542 -0.000730420 12 6 0.000703897 -0.000056389 -0.000332601 13 6 -0.000131543 0.000528663 -0.000165267 14 6 0.000090147 0.000211321 0.000082366 15 6 0.000556674 0.000222133 0.000085860 16 6 0.000192109 0.000060453 -0.000061871 17 6 0.000300990 -0.000210162 0.000341179 18 6 -0.000388739 -0.000089490 -0.000815828 19 6 -0.000272038 -0.000016426 -0.000336971 20 6 -0.000211959 -0.000127497 0.000206472 21 6 0.000144005 0.001642316 -0.001889556 22 6 -0.000324498 0.000000931 0.000202981 23 6 -0.000063919 0.000074782 -0.000029475 24 6 -0.000089229 0.000110135 -0.000437167 25 6 -0.000431966 -0.002010350 0.002843757 26 6 -0.000319892 0.000161064 -0.000515024 27 6 -0.000361240 -0.000436137 0.000973474 28 6 -0.000319000 0.000172281 -0.000647362 29 6 0.000422516 -0.000137291 0.000667677 30 6 0.000080296 -0.000035956 0.000184192 31 6 0.000997818 0.000320738 -0.000413402 32 1 -0.000707481 -0.000127713 0.000506034 33 1 0.000277541 -0.000149108 -0.000098788 34 1 -0.000025347 0.000064399 -0.000040638 35 1 0.000087791 0.000173516 -0.000006698 36 1 0.000024612 0.000009617 0.000023300 37 1 0.000156553 -0.000071154 -0.000000003 38 1 -0.000130367 -0.000109186 0.000318747 39 1 0.000183710 0.000045209 0.000051213 40 1 0.000029695 0.000029153 -0.000085851 41 1 0.000015854 -0.000007115 0.000138720 42 1 -0.000238589 0.000196665 -0.000062262 43 1 -0.000166189 0.000041477 -0.000066155 44 1 -0.000065848 -0.000115024 0.000253100 45 1 -0.000041146 -0.000065657 0.000073846 46 1 -0.000404397 -0.000097195 0.000037106 47 1 0.000122455 0.000087944 -0.000216236 48 1 0.000160815 -0.000019822 0.000113642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843757 RMS 0.000525367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375444 RMS 0.000430516 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= -3.85D-04 DEPred=-6.01D-04 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.5227D-01 8.1389D-01 Trust test= 6.41D-01 RLast= 2.71D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00283 0.00614 0.00788 Eigenvalues --- 0.00933 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01584 0.01646 0.01655 0.01665 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 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02593 0.03622 0.04627 Eigenvalues --- 0.04805 0.05032 0.05419 0.05490 0.05604 Eigenvalues --- 0.05813 0.06409 0.06858 0.09303 0.12785 Eigenvalues --- 0.14309 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 0.16926 Eigenvalues --- 0.17060 0.18337 0.19115 0.21752 0.22180 Eigenvalues --- 0.22527 0.22843 0.23323 0.23621 0.23862 Eigenvalues --- 0.23990 0.24425 0.24629 0.24814 0.24985 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25397 0.26287 0.27169 0.27976 0.28368 Eigenvalues --- 0.28517 0.29833 0.31462 0.31814 0.34418 Eigenvalues --- 0.34476 0.34546 0.34632 0.34788 0.34963 Eigenvalues --- 0.35259 0.35349 0.35430 0.35438 0.35535 Eigenvalues --- 0.35597 0.35615 0.35651 0.35862 0.35917 Eigenvalues --- 0.36038 0.37380 0.40544 0.41101 0.41786 Eigenvalues --- 0.42152 0.42465 0.43072 0.44674 0.44981 Eigenvalues --- 0.46045 0.46131 0.46496 0.46684 0.46857 Eigenvalues --- 0.47105 0.47552 0.47743 0.48578 0.50535 Eigenvalues --- 0.51349 0.51868 0.53955 0.54342 0.57953 Eigenvalues --- 0.60096 0.64408 1.25120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.04937295D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33979 0.18932 0.47090 Iteration 1 RMS(Cart)= 0.03060683 RMS(Int)= 0.00022387 Iteration 2 RMS(Cart)= 0.00040915 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34029 -0.00018 0.00262 -0.00302 -0.00041 3.33988 R2 3.25783 0.00002 0.00265 -0.00263 0.00003 3.25785 R3 2.57337 0.00015 0.00230 -0.00223 0.00007 2.57343 R4 2.54926 -0.00009 -0.00358 0.00360 0.00003 2.54929 R5 2.67603 -0.00083 -0.00442 0.00353 -0.00089 2.67514 R6 1.84868 -0.00011 -0.00044 0.00047 0.00003 1.84871 R7 2.57697 -0.00166 -0.00198 0.00047 -0.00151 2.57546 R8 2.75543 -0.00025 -0.00203 0.00204 0.00001 2.75544 R9 2.54516 0.00087 0.00295 -0.00214 0.00080 2.54597 R10 2.45653 -0.00038 -0.00295 0.00272 -0.00023 2.45630 R11 2.61923 -0.00110 -0.00230 0.00112 -0.00118 2.61805 R12 2.50707 0.00053 0.00100 -0.00052 0.00049 2.50755 R13 2.51100 -0.00176 -0.00442 0.00298 -0.00144 2.50956 R14 2.56944 -0.00059 -0.00178 0.00108 -0.00069 2.56875 R15 2.20088 -0.00055 -0.00094 0.00073 -0.00020 2.20068 R16 2.97534 -0.00163 -0.00146 -0.00175 -0.00321 2.97213 R17 2.94142 -0.00077 -0.00129 0.00000 -0.00129 2.94013 R18 2.91627 -0.00027 -0.00082 0.00054 -0.00027 2.91600 R19 2.91082 -0.00027 -0.00074 0.00028 -0.00046 2.91036 R20 2.85917 -0.00052 -0.00148 0.00060 -0.00088 2.85829 R21 2.06417 0.00082 0.00202 -0.00110 0.00092 2.06509 R22 2.06278 0.00022 0.00046 -0.00013 0.00033 2.06311 R23 2.05748 -0.00005 0.00067 -0.00059 0.00009 2.05756 R24 2.64269 -0.00003 -0.00096 0.00106 0.00010 2.64279 R25 2.64807 -0.00057 -0.00092 0.00032 -0.00060 2.64747 R26 2.06105 0.00012 -0.00036 0.00057 0.00021 2.06126 R27 2.06461 -0.00003 0.00027 -0.00033 -0.00006 2.06455 R28 2.06563 0.00012 0.00036 -0.00019 0.00018 2.06581 R29 2.62207 0.00025 -0.00009 0.00038 0.00029 2.62236 R30 2.63549 0.00017 -0.00033 0.00052 0.00019 2.63568 R31 2.04648 0.00010 0.00035 -0.00024 0.00010 2.04659 R32 2.59735 0.00045 0.00024 0.00025 0.00050 2.59785 R33 2.78643 -0.00025 -0.00021 -0.00018 -0.00039 2.78604 R34 2.62639 -0.00030 0.00028 -0.00065 -0.00036 2.62603 R35 2.04677 -0.00009 -0.00016 0.00003 -0.00013 2.04664 R36 2.62477 -0.00021 0.00016 -0.00045 -0.00028 2.62449 R37 2.04845 -0.00014 -0.00014 -0.00006 -0.00020 2.04825 R38 2.04215 -0.00003 0.00038 -0.00044 -0.00006 2.04209 R39 2.04100 -0.00016 -0.00025 0.00002 -0.00023 2.04078 R40 2.65987 -0.00032 -0.00171 0.00138 -0.00033 2.65953 R41 2.66021 -0.00115 -0.00190 0.00058 -0.00132 2.65889 R42 2.04347 -0.00026 -0.00038 -0.00000 -0.00038 2.04309 R43 2.62167 0.00039 0.00040 0.00003 0.00043 2.62210 R44 2.04885 0.00009 0.00091 -0.00080 0.00011 2.04896 R45 2.62313 0.00057 0.00069 -0.00007 0.00062 2.62374 R46 2.04621 0.00032 0.00080 -0.00035 0.00045 2.04666 R47 2.65947 -0.00072 -0.00158 0.00077 -0.00081 2.65866 R48 2.04916 -0.00002 0.00027 -0.00031 -0.00004 2.04912 R49 2.65659 -0.00036 -0.00108 0.00068 -0.00040 2.65619 R50 2.04961 -0.00011 0.00015 -0.00033 -0.00017 2.04943 R51 2.70409 0.00057 0.00190 -0.00120 0.00070 2.70479 A1 1.55878 -0.00057 -0.00243 0.00146 -0.00098 1.55779 A2 1.87863 -0.00063 0.00065 -0.00206 -0.00141 1.87723 A3 2.10066 -0.00052 -0.00129 0.00094 -0.00035 2.10031 A4 1.90644 0.00033 -0.00069 0.00110 0.00041 1.90685 A5 2.27584 0.00018 0.00189 -0.00205 -0.00015 2.27569 A6 1.96335 -0.00018 0.00134 -0.00199 -0.00065 1.96270 A7 1.79653 -0.00185 -0.00330 -0.00041 -0.00371 1.79282 A8 1.79800 -0.00199 -0.00359 -0.00118 -0.00477 1.79323 A9 1.87303 0.00015 -0.00069 -0.00161 -0.00230 1.87073 A10 1.90592 -0.00049 -0.00147 -0.00007 -0.00155 1.90438 A11 1.92881 0.00009 0.00123 0.00039 0.00162 1.93043 A12 1.91897 -0.00021 0.00032 -0.00138 -0.00106 1.91791 A13 1.90961 -0.00024 -0.00200 0.00326 0.00127 1.91088 A14 1.92677 0.00068 0.00251 -0.00064 0.00188 1.92865 A15 1.94645 0.00032 -0.00271 0.00273 0.00003 1.94648 A16 1.98197 -0.00051 -0.00333 0.00050 -0.00281 1.97916 A17 1.85057 -0.00007 0.00095 -0.00040 0.00053 1.85110 A18 1.91914 -0.00003 -0.00122 0.00031 -0.00089 1.91825 A19 1.89278 0.00010 0.00513 -0.00273 0.00240 1.89518 A20 1.86800 0.00020 0.00189 -0.00078 0.00110 1.86911 A21 1.95572 -0.00082 -0.00090 -0.00030 -0.00119 1.95453 A22 1.88749 0.00042 0.00168 0.00001 0.00170 1.88920 A23 1.87395 0.00019 0.00126 -0.00194 -0.00068 1.87327 A24 1.89784 -0.00013 -0.00416 0.00343 -0.00073 1.89711 A25 1.94195 0.00042 0.00032 0.00022 0.00054 1.94249 A26 1.90565 -0.00006 0.00198 -0.00155 0.00044 1.90610 A27 2.14661 0.00025 0.00122 -0.00071 0.00052 2.14713 A28 2.10952 -0.00029 -0.00144 0.00093 -0.00050 2.10902 A29 2.02705 0.00005 0.00019 -0.00022 -0.00002 2.02703 A30 1.92984 -0.00025 -0.00534 0.00456 -0.00078 1.92906 A31 1.93228 0.00003 0.00027 -0.00003 0.00025 1.93253 A32 1.91742 0.00006 0.00134 -0.00113 0.00021 1.91764 A33 1.89899 0.00009 0.00125 -0.00117 0.00009 1.89908 A34 1.89554 0.00004 0.00131 -0.00147 -0.00016 1.89538 A35 1.88886 0.00003 0.00131 -0.00091 0.00040 1.88926 A36 1.97713 0.00063 0.00096 0.00026 0.00123 1.97836 A37 2.10656 -0.00018 0.00106 -0.00146 -0.00038 2.10618 A38 2.19871 -0.00044 -0.00180 0.00105 -0.00074 2.19797 A39 2.08150 0.00004 -0.00038 0.00058 0.00021 2.08171 A40 2.03972 0.00005 0.00037 -0.00044 -0.00007 2.03965 A41 2.16195 -0.00009 0.00001 -0.00014 -0.00013 2.16182 A42 2.13370 -0.00001 -0.00054 0.00055 0.00001 2.13371 A43 2.05957 -0.00017 -0.00361 0.00332 -0.00029 2.05928 A44 2.08989 0.00018 0.00415 -0.00387 0.00028 2.09017 A45 1.99873 -0.00000 -0.00078 0.00077 -0.00001 1.99872 A46 2.07956 -0.00083 -0.00371 0.00205 -0.00166 2.07790 A47 2.20490 0.00083 0.00448 -0.00282 0.00166 2.20656 A48 2.04625 0.00005 0.00086 -0.00072 0.00015 2.04640 A49 2.11150 0.00001 0.00058 -0.00056 0.00002 2.11152 A50 2.12543 -0.00006 -0.00144 0.00127 -0.00017 2.12526 A51 2.06713 0.00012 0.00152 -0.00132 0.00020 2.06733 A52 2.12090 -0.00003 0.00095 -0.00101 -0.00006 2.12084 A53 2.09516 -0.00009 -0.00248 0.00234 -0.00014 2.09502 A54 1.92622 0.00113 0.00283 -0.00014 0.00269 1.92891 A55 2.14389 -0.00026 -0.00031 -0.00006 -0.00037 2.14352 A56 2.21304 -0.00088 -0.00251 0.00017 -0.00234 2.21070 A57 1.92676 0.00013 0.00091 -0.00049 0.00042 1.92718 A58 2.10494 -0.00014 0.00053 -0.00101 -0.00048 2.10446 A59 2.25146 0.00001 -0.00144 0.00150 0.00007 2.25153 A60 2.06900 -0.00003 0.00065 -0.00070 -0.00005 2.06895 A61 2.08390 0.00014 0.00141 -0.00115 0.00026 2.08416 A62 2.13028 -0.00011 -0.00205 0.00185 -0.00020 2.13007 A63 2.12183 0.00089 0.00345 -0.00162 0.00182 2.12365 A64 2.09090 -0.00068 -0.00321 0.00188 -0.00133 2.08957 A65 2.07046 -0.00021 -0.00023 -0.00026 -0.00049 2.06997 A66 1.99754 0.00238 0.00475 0.00063 0.00538 2.00292 A67 2.12543 -0.00107 -0.00160 -0.00074 -0.00234 2.12310 A68 2.16020 -0.00130 -0.00315 0.00012 -0.00303 2.15716 A69 2.11069 0.00015 0.00031 -0.00000 0.00031 2.11100 A70 2.10091 -0.00012 -0.00124 0.00096 -0.00028 2.10063 A71 2.07157 -0.00003 0.00092 -0.00095 -0.00003 2.07153 A72 2.11145 -0.00002 -0.00140 0.00133 -0.00007 2.11138 A73 2.07637 -0.00027 -0.00313 0.00235 -0.00078 2.07559 A74 2.09537 0.00029 0.00453 -0.00368 0.00085 2.09622 A75 2.09161 0.00026 0.00162 -0.00108 0.00054 2.09215 A76 2.09717 0.00014 0.00198 -0.00144 0.00054 2.09771 A77 2.09440 -0.00040 -0.00360 0.00252 -0.00108 2.09332 A78 2.09078 0.00046 0.00314 -0.00217 0.00097 2.09174 A79 2.09874 -0.00006 0.00039 -0.00037 0.00002 2.09876 A80 2.09367 -0.00040 -0.00352 0.00253 -0.00099 2.09268 A81 2.09139 -0.00063 -0.00343 0.00217 -0.00126 2.09013 A82 2.09530 0.00026 0.00098 -0.00044 0.00054 2.09585 A83 2.09649 0.00037 0.00245 -0.00173 0.00072 2.09721 A84 3.14136 0.00000 -0.00034 -0.00006 -0.00040 3.14096 A85 3.14089 0.00002 0.00005 0.00061 0.00066 3.14155 D1 0.00652 0.00001 -0.00028 0.00055 0.00027 0.00679 D2 3.10799 0.00007 0.00626 -0.00322 0.00303 3.11102 D3 -0.00244 -0.00007 -0.00086 -0.00103 -0.00189 -0.00433 D4 3.13319 -0.00003 0.00002 -0.00083 -0.00081 3.13237 D5 -2.79384 0.00013 0.01001 -0.00399 0.00602 -2.78782 D6 -0.71437 -0.00030 0.00919 -0.00659 0.00260 -0.71177 D7 1.40833 0.00028 0.01214 -0.00719 0.00496 1.41329 D8 3.11575 0.00010 -0.00062 0.00253 0.00190 3.11765 D9 -0.00441 0.00021 0.00264 0.00273 0.00538 0.00097 D10 -1.00658 0.00037 0.00155 0.00743 0.00898 -0.99760 D11 1.08495 -0.00002 -0.00306 0.01151 0.00846 1.09341 D12 3.13923 0.00023 0.00085 0.00866 0.00951 -3.13444 D13 2.10843 0.00023 -0.00256 0.00724 0.00468 2.11311 D14 -2.08322 -0.00016 -0.00716 0.01132 0.00416 -2.07906 D15 -0.02894 0.00009 -0.00325 0.00847 0.00521 -0.02373 D16 -0.00098 -0.00019 -0.00232 -0.00274 -0.00507 -0.00604 D17 -3.13434 -0.00014 -0.00408 0.00082 -0.00326 -3.13760 D18 -3.11828 -0.00005 0.00145 -0.00257 -0.00113 -3.11941 D19 0.03154 0.00000 -0.00031 0.00099 0.00068 0.03222 D20 -0.00869 0.00004 0.00133 0.00011 0.00144 -0.00725 D21 -3.10765 -0.00002 -0.00568 0.00419 -0.00150 -3.10915 D22 0.00690 -0.00010 -0.00206 -0.00095 -0.00301 0.00388 D23 -3.13234 -0.00005 -0.00062 -0.00045 -0.00106 -3.13340 D24 0.00853 -0.00016 -0.00219 -0.00191 -0.00410 0.00442 D25 -3.13893 -0.00008 -0.00196 0.00023 -0.00173 -3.14066 D26 0.00577 0.00008 0.00089 0.00146 0.00235 0.00812 D27 3.13873 0.00002 0.00275 -0.00228 0.00047 3.13920 D28 -0.00915 0.00005 0.00087 0.00035 0.00122 -0.00793 D29 3.13844 -0.00003 0.00063 -0.00184 -0.00121 3.13723 D30 -0.94716 0.00006 0.02662 -0.00047 0.02616 -0.92100 D31 1.23288 -0.00012 0.02026 0.00254 0.02279 1.25568 D32 -3.00413 -0.00019 0.02134 0.00160 0.02294 -2.98119 D33 -3.01823 0.00067 0.02861 0.00132 0.02993 -2.98830 D34 -0.83818 0.00050 0.02225 0.00433 0.02657 -0.81162 D35 1.20799 0.00042 0.02333 0.00339 0.02671 1.23471 D36 1.14613 0.00012 0.02657 0.00089 0.02747 1.17360 D37 -2.95701 -0.00006 0.02021 0.00390 0.02410 -2.93291 D38 -0.91083 -0.00013 0.02129 0.00296 0.02425 -0.88658 D39 1.14757 0.00013 -0.00098 0.01969 0.01871 1.16627 D40 -0.93791 0.00021 0.00021 0.01760 0.01781 -0.92010 D41 -3.03740 0.00010 0.00024 0.01716 0.01740 -3.02000 D42 -3.08490 -0.00009 -0.00249 0.01689 0.01440 -3.07050 D43 1.11282 -0.00002 -0.00131 0.01481 0.01350 1.12632 D44 -0.98668 -0.00012 -0.00127 0.01436 0.01309 -0.97359 D45 -0.97637 -0.00009 -0.00315 0.01966 0.01650 -0.95987 D46 -3.06184 -0.00001 -0.00197 0.01757 0.01560 -3.04624 D47 1.12185 -0.00012 -0.00193 0.01713 0.01520 1.13704 D48 -3.07524 -0.00039 -0.02193 -0.01006 -0.03198 -3.10722 D49 0.06518 -0.00017 -0.01457 -0.01284 -0.02741 0.03777 D50 1.14921 -0.00048 -0.02060 -0.01032 -0.03091 1.11830 D51 -1.99356 -0.00026 -0.01324 -0.01311 -0.02635 -2.01990 D52 -0.96489 -0.00050 -0.02130 -0.01031 -0.03162 -0.99651 D53 2.17552 -0.00028 -0.01395 -0.01310 -0.02705 2.14848 D54 1.13522 -0.00022 -0.00591 -0.00206 -0.00797 1.12725 D55 -0.97074 -0.00019 -0.00414 -0.00358 -0.00773 -0.97846 D56 -3.05598 -0.00028 -0.00680 -0.00172 -0.00852 -3.06450 D57 -1.07947 0.00022 0.00136 -0.00499 -0.00363 -1.08311 D58 3.09775 0.00025 0.00312 -0.00652 -0.00339 3.09436 D59 1.01251 0.00016 0.00046 -0.00465 -0.00419 1.00833 D60 -3.11658 -0.00006 -0.00319 -0.00265 -0.00584 -3.12242 D61 1.06065 -0.00003 -0.00143 -0.00418 -0.00560 1.05505 D62 -1.02459 -0.00012 -0.00408 -0.00231 -0.00639 -1.03098 D63 1.96796 -0.00017 -0.00123 -0.00267 -0.00390 1.96406 D64 -1.21918 -0.00008 0.00625 -0.00698 -0.00073 -1.21991 D65 -2.12059 -0.00015 -0.00827 0.00158 -0.00669 -2.12728 D66 0.97546 -0.00006 -0.00079 -0.00273 -0.00352 0.97194 D67 -0.06804 0.00007 -0.00173 -0.00195 -0.00368 -0.07172 D68 3.02801 0.00016 0.00575 -0.00626 -0.00051 3.02750 D69 0.00040 -0.00023 0.00113 -0.00294 -0.00182 -0.00142 D70 3.13929 0.00008 0.00425 -0.00239 0.00185 3.14114 D71 -3.14007 -0.00044 -0.00592 -0.00027 -0.00619 3.13693 D72 -0.00118 -0.00013 -0.00280 0.00028 -0.00252 -0.00370 D73 -3.14001 -0.00005 -0.00401 0.00273 -0.00129 -3.14130 D74 0.00883 -0.00011 -0.00419 0.00265 -0.00154 0.00729 D75 0.00048 0.00016 0.00286 0.00012 0.00298 0.00346 D76 -3.13386 0.00009 0.00268 0.00005 0.00273 -3.13113 D77 3.13987 0.00032 0.00387 0.00016 0.00403 -3.13928 D78 -0.00028 0.00025 0.00287 0.00017 0.00304 0.00276 D79 0.00092 0.00002 0.00082 -0.00038 0.00044 0.00136 D80 -3.13922 -0.00005 -0.00018 -0.00038 -0.00055 -3.13978 D81 0.00042 -0.00007 -0.00101 -0.00039 -0.00140 -0.00098 D82 -3.14036 -0.00006 -0.00121 0.00041 -0.00081 -3.14116 D83 3.13464 -0.00001 -0.00086 -0.00029 -0.00115 3.13349 D84 -0.00614 0.00001 -0.00106 0.00051 -0.00055 -0.00669 D85 -0.00180 0.00011 0.00181 0.00133 0.00315 0.00135 D86 -3.13678 0.00007 0.00083 0.00112 0.00195 -3.13482 D87 3.13724 0.00005 0.00021 0.00080 0.00102 3.13826 D88 0.00226 0.00000 -0.00077 0.00059 -0.00018 0.00209 D89 -3.04815 -0.00004 0.00133 -0.00325 -0.00191 -3.05006 D90 0.09446 -0.00006 0.00149 -0.00391 -0.00242 0.09203 D91 0.09610 0.00002 0.00299 -0.00269 0.00030 0.09640 D92 -3.04448 0.00000 0.00314 -0.00335 -0.00021 -3.04469 D93 -3.14074 -0.00003 -0.00062 -0.00011 -0.00072 -3.14147 D94 0.00007 0.00008 0.00124 0.00008 0.00132 0.00140 D95 -0.00061 0.00004 0.00039 -0.00011 0.00028 -0.00033 D96 3.14021 0.00015 0.00225 0.00008 0.00233 -3.14065 D97 3.14010 0.00006 0.00072 0.00048 0.00120 3.14130 D98 -0.00071 -0.00005 -0.00115 0.00029 -0.00086 -0.00157 D99 -0.00230 0.00004 0.00093 -0.00031 0.00062 -0.00169 D100 3.14007 -0.00007 -0.00095 -0.00050 -0.00145 3.13862 D101 -3.13644 -0.00001 0.00046 -0.00080 -0.00034 -3.13678 D102 0.01135 0.00001 0.00142 -0.00140 0.00003 0.01137 D103 0.00415 0.00001 0.00031 -0.00015 0.00016 0.00431 D104 -3.13125 0.00002 0.00127 -0.00074 0.00053 -3.13072 D105 3.13757 0.00001 -0.00070 0.00096 0.00025 3.13783 D106 -0.00176 0.00000 -0.00090 0.00100 0.00009 -0.00167 D107 -0.00304 -0.00001 -0.00056 0.00031 -0.00024 -0.00328 D108 3.14081 -0.00002 -0.00076 0.00035 -0.00040 3.14041 D109 -0.00247 0.00000 0.00015 -0.00014 0.00001 -0.00246 D110 -3.14096 0.00001 0.00044 -0.00022 0.00023 -3.14073 D111 3.13303 -0.00001 -0.00080 0.00045 -0.00035 3.13268 D112 -0.00545 -0.00001 -0.00051 0.00037 -0.00013 -0.00559 D113 0.00025 0.00001 0.00034 -0.00020 0.00015 0.00040 D114 -3.13968 -0.00001 -0.00004 -0.00013 -0.00018 -3.13986 D115 3.13957 0.00001 0.00054 -0.00023 0.00031 3.13987 D116 -0.00037 -0.00000 0.00015 -0.00017 -0.00002 -0.00039 D117 -0.00039 -0.00000 -0.00037 0.00025 -0.00011 -0.00051 D118 -3.14138 0.00001 0.00012 0.00021 0.00033 -3.14104 D119 3.13810 -0.00001 -0.00065 0.00033 -0.00032 3.13778 D120 -0.00288 0.00000 -0.00016 0.00029 0.00012 -0.00276 D121 0.00149 0.00000 0.00012 -0.00009 0.00003 0.00153 D122 -3.14071 -0.00002 -0.00037 -0.00005 -0.00041 -3.14112 D123 3.14144 0.00001 0.00051 -0.00015 0.00036 -3.14139 D124 -0.00077 -0.00000 0.00002 -0.00011 -0.00009 -0.00086 Item Value Threshold Converged? Maximum Force 0.002375 0.000002 NO RMS Force 0.000431 0.000001 NO Maximum Displacement 0.122419 0.000006 NO RMS Displacement 0.030560 0.000004 NO Predicted change in Energy=-1.035153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764042 -1.768972 2.575921 2 9 0 -3.569693 -1.125742 1.748178 3 9 0 -7.054009 -1.117052 -1.401002 4 8 0 -0.881444 0.261363 -1.296564 5 7 0 -2.124521 2.064868 0.697508 6 7 0 1.554221 -1.020683 0.241390 7 7 0 -1.818954 2.771758 -0.426933 8 7 0 -3.478670 3.796562 0.719575 9 7 0 8.675073 0.998166 -1.641969 10 6 0 -1.568874 -0.217486 -0.155455 11 6 0 -0.890767 -1.574357 0.260146 12 6 0 -1.428200 0.819077 0.996249 13 6 0 -3.056736 -0.464353 -0.481678 14 6 0 -0.814587 -2.554413 -0.925427 15 6 0 0.481492 -1.397600 0.871247 16 6 0 -3.983345 -0.901411 0.470262 17 6 0 -3.551627 -0.259848 -1.776285 18 6 0 2.668272 -0.991154 1.064427 19 6 0 -5.324678 -1.128378 0.196392 20 6 0 -4.890464 -0.473443 -2.103692 21 6 0 -3.116516 2.691035 1.360074 22 6 0 2.426723 -1.365045 2.365091 23 6 0 -5.754903 -0.904679 -1.105893 24 6 0 3.964479 -0.572835 0.500118 25 6 0 -2.660735 3.795709 -0.366126 26 6 0 5.150948 -0.626026 1.255192 27 6 0 4.030171 -0.106124 -0.825621 28 6 0 6.361985 -0.223161 0.710764 29 6 0 5.236274 0.298576 -1.381728 30 6 0 6.413334 0.243683 -0.615430 31 6 0 7.660233 0.659759 -1.181803 32 1 0 -1.531985 -2.009178 1.030846 33 1 0 -0.369271 1.044612 1.136689 34 1 0 -1.838969 0.433271 1.927882 35 1 0 -0.164800 -2.159130 -1.707291 36 1 0 -1.807183 -2.728947 -1.347174 37 1 0 -0.411973 -3.513586 -0.589377 38 1 0 -1.059426 1.220729 -1.367304 39 1 0 -2.857467 0.069237 -2.539664 40 1 0 -6.002534 -1.465509 0.970872 41 1 0 -5.260502 -0.311804 -3.109555 42 1 0 -3.527358 2.318716 2.287620 43 1 0 3.115131 -1.420734 3.195300 44 1 0 -2.677785 4.562040 -1.128589 45 1 0 5.134797 -0.990401 2.276269 46 1 0 3.120435 -0.064061 -1.411794 47 1 0 7.268810 -0.270100 1.303453 48 1 0 5.273154 0.657867 -2.404332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.458717 0.000000 3 F 8.795615 4.696581 0.000000 4 O 4.671833 4.291993 6.325465 0.000000 5 N 5.154664 3.656833 6.231229 2.962127 0.000000 6 N 2.575724 5.341904 8.764038 3.152999 4.823050 7 N 6.025548 4.794445 6.593744 2.817316 1.362877 8 N 7.240290 5.029452 6.436109 4.827839 2.198402 9 N 9.382541 12.881707 15.872500 9.591100 11.101452 10 C 3.912803 2.907237 5.696255 1.415622 2.499086 11 C 2.852908 3.097118 6.399539 2.406927 3.867478 12 C 3.741562 2.988931 6.414448 2.422185 1.458117 13 C 5.064513 2.381769 4.153235 2.433639 2.942187 14 C 3.920258 4.096324 6.420480 2.840916 5.068293 15 C 1.767390 4.153915 7.875633 3.051091 4.337069 16 C 5.265373 1.361801 3.602375 3.754399 3.507945 17 C 6.312222 3.629317 3.625233 2.762548 3.682471 18 C 2.552588 6.276769 10.030799 4.443372 5.696030 19 C 6.568488 2.342653 2.354227 4.889031 4.548510 20 C 7.453228 4.123935 2.364093 4.154953 4.684035 21 C 6.035618 3.863132 6.134242 4.237521 1.347269 22 C 1.723982 6.032815 10.204374 5.195853 5.937925 23 C 7.536538 3.601352 1.349025 5.014640 5.024951 24 C 3.997812 7.656834 11.194531 5.235162 6.638702 25 C 7.165921 5.432971 6.671361 4.064874 2.101109 26 C 4.721821 8.748847 12.500298 6.609740 7.777169 27 C 5.000315 8.088387 11.145048 4.947807 6.701743 28 C 6.099616 10.026420 13.610565 7.532024 8.789540 29 C 6.319700 9.453574 12.371558 6.118424 7.850115 30 C 6.793380 10.350015 13.558690 7.326530 8.828108 31 C 8.220503 11.742403 14.822753 8.551732 10.062184 32 H 2.777894 2.333940 6.099387 3.315931 4.130383 33 H 3.357387 3.914978 7.469832 2.607014 2.077186 34 H 3.470662 2.336283 6.378214 3.368005 2.063363 35 H 4.400100 4.959986 6.974306 2.557550 5.240775 36 H 4.787841 3.906138 5.489106 3.130736 5.221311 37 H 3.800763 4.597516 7.107655 3.869206 5.975620 38 H 5.273744 4.638276 6.434391 0.978297 2.471932 39 H 6.531734 4.507863 4.507194 2.342408 3.872859 40 H 6.960950 2.576502 2.617787 5.860795 5.251407 41 H 8.410892 5.207581 2.604658 4.774056 5.475096 42 H 5.933669 3.486701 6.152049 4.907132 2.135614 43 H 2.456118 6.846024 11.163764 6.243308 6.770696 44 H 8.102548 6.436004 7.174791 4.663784 3.142706 45 H 4.449659 8.721544 12.732060 7.108248 8.032736 46 H 4.935705 7.474650 10.228793 4.016741 6.040782 47 H 6.795425 10.881316 14.600498 8.571416 9.698139 48 H 7.143148 9.930787 12.494637 6.266054 8.144117 6 7 8 9 10 6 N 0.000000 7 N 5.119333 0.000000 8 N 6.983158 2.262601 0.000000 9 N 7.637364 10.711981 12.693360 0.000000 10 C 3.249051 3.011946 4.530516 10.422379 0.000000 11 C 2.506964 4.496923 5.979555 10.086685 1.572785 12 C 3.584600 2.447672 3.625796 10.443581 1.555851 13 C 4.700346 3.465187 4.447071 11.879419 1.543081 14 C 3.053692 5.442917 7.080837 10.158144 2.573525 15 C 1.299820 4.935672 6.533391 8.898917 2.578912 16 C 5.543577 4.356801 4.731575 12.973260 2.586300 17 C 5.542523 3.743467 4.763308 12.291983 2.561287 18 C 1.385413 6.043083 7.799105 6.882125 4.476614 19 C 6.879889 5.281069 5.285499 14.279173 3.880668 20 C 6.879887 4.772528 5.310079 13.652934 3.859288 21 C 6.069933 2.209882 1.328000 12.284936 3.626503 22 C 2.321627 6.552427 8.013961 7.789941 4.861568 23 C 7.433163 5.428523 5.533103 14.564766 4.347230 24 C 2.465128 6.744911 8.633670 5.407983 5.583372 25 C 6.429041 1.326940 1.359325 11.745407 4.164407 26 C 3.757658 7.934356 9.711667 4.842624 6.878432 27 C 2.846974 6.530959 8.602400 4.843655 5.640109 28 C 4.896013 8.785878 10.629992 3.518149 7.978025 29 C 4.234676 7.536876 9.622974 3.518876 6.933982 30 C 5.093501 8.613783 10.595137 2.595860 8.008739 31 C 6.490974 9.740911 11.727315 1.164549 9.327344 32 H 3.335420 5.006477 6.131320 10.971422 2.149147 33 H 2.960883 2.743998 4.173197 9.461674 2.168312 34 H 4.058568 3.318746 3.931965 11.117915 2.199257 35 H 2.836979 5.356230 7.234755 9.387019 2.854750 36 H 4.091544 5.577162 7.046104 11.129060 2.790058 37 H 3.281868 6.442944 8.034690 10.199915 3.520083 38 H 3.800392 1.966436 4.103988 9.740916 1.948481 39 H 5.327774 3.584098 4.990138 11.604665 2.725276 40 H 7.604904 6.116423 5.841441 15.110552 4.741679 41 H 7.627043 5.343133 5.892014 14.073737 4.729030 42 H 6.415691 3.239242 2.155265 12.887391 4.029466 43 H 3.364827 7.419080 8.765135 7.756495 5.883474 44 H 7.138173 2.105949 2.154781 11.910170 5.002053 45 H 4.118516 8.355584 9.976478 5.642743 7.172857 46 H 2.470055 5.780085 7.936959 5.659975 4.857112 47 H 5.860706 9.738305 11.505954 3.501655 8.957445 48 H 4.862904 7.660067 9.808395 3.502864 7.255138 11 12 13 14 15 11 C 0.000000 12 C 2.561094 0.000000 13 C 2.544373 2.546290 0.000000 14 C 1.540096 3.930622 3.097175 0.000000 15 C 1.512541 2.928515 3.901335 2.499215 0.000000 16 C 3.171915 3.124981 1.398505 3.836847 4.510184 17 C 3.599328 3.655129 1.400980 3.671563 4.956809 18 C 3.695098 4.479136 5.953459 4.305066 2.232604 19 C 4.456740 4.428870 2.458509 4.861376 5.851454 20 C 4.774653 4.823641 2.448176 4.725623 6.209850 21 C 4.935318 2.546961 3.654053 6.167424 5.468231 22 C 3.934507 4.637299 6.243690 4.769507 2.452867 23 C 5.096504 5.109862 2.804217 5.211613 6.560844 24 C 4.963270 5.591471 7.090357 5.366405 3.598496 25 C 5.688815 3.497936 4.279989 6.636651 6.194767 26 C 6.196109 6.740961 8.391003 6.637874 4.748322 27 C 5.248831 5.828295 7.104286 5.429158 4.140096 28 C 7.391291 7.864778 9.496968 7.721077 5.998771 29 C 6.613944 7.095133 8.376525 6.705272 5.528189 30 C 7.577717 8.026098 9.497444 7.756822 6.331728 31 C 8.954891 9.347133 10.798482 9.067480 7.744808 32 H 1.092799 2.830369 2.645577 2.153821 2.110353 33 H 2.810566 1.091750 3.481172 4.171763 2.599741 34 H 2.776869 1.088815 2.845113 4.256405 3.138965 35 H 2.177107 4.216043 3.568990 1.090772 2.765227 36 H 2.180911 4.268926 2.727426 1.092511 3.454260 37 H 2.170609 4.724287 4.037845 1.093179 2.721966 38 H 3.238757 2.425635 2.759182 3.808792 3.773750 39 H 3.795819 3.886868 2.135353 3.696303 4.993452 40 H 5.162087 5.113170 3.433649 5.629961 6.485147 41 H 5.660699 5.729141 3.433015 5.437451 7.070801 42 H 5.120379 2.884965 3.954235 6.436628 5.646945 43 H 4.968495 5.522176 7.247536 5.805884 3.512522 44 H 6.540442 4.481760 5.082000 7.359122 7.035458 45 H 6.380687 6.927163 8.659342 6.934850 4.877822 46 H 4.600664 5.221942 6.259616 4.682179 3.735589 47 H 8.328761 8.770328 10.480521 8.690644 6.893892 48 H 7.076452 7.516520 8.622241 7.040347 6.157466 16 17 18 19 20 16 C 0.000000 17 C 2.375912 0.000000 18 C 6.678705 6.876888 0.000000 19 C 1.387693 2.790968 8.041116 0.000000 20 C 2.762474 1.394741 8.212154 2.430610 0.000000 21 C 3.801161 4.328254 6.863650 4.562680 5.015824 22 C 6.700322 7.356162 1.374724 8.052545 8.620104 23 C 2.371222 2.391580 8.698714 1.389633 1.388820 24 C 7.954670 7.859505 1.474310 9.310710 9.230369 25 C 4.950938 4.385178 7.304715 5.626691 5.120204 26 C 9.172092 9.222730 2.516623 10.540975 10.589397 27 C 8.156485 7.642713 2.492054 9.465871 9.019208 28 C 10.370329 10.220883 3.789249 11.732948 11.601784 29 C 9.480044 8.814461 3.773820 10.773132 10.181752 30 C 10.515746 10.044978 4.286285 11.845781 11.423880 31 C 11.863367 11.265207 5.717581 13.179710 12.635427 32 H 2.747830 3.875447 4.321997 3.982040 4.843882 33 H 4.158445 4.507152 3.657354 5.492003 5.765912 34 H 2.916227 4.139380 4.805181 4.193682 5.136861 35 H 4.572186 3.883636 4.131934 5.595606 5.032949 36 H 3.373225 3.053469 5.372656 4.161393 3.894385 37 H 4.549835 4.674718 4.311106 5.517365 5.620720 38 H 4.053324 2.927532 4.970058 5.114276 4.253156 39 H 3.356995 1.083007 6.681892 3.873940 2.148872 40 H 2.155444 3.873943 8.684275 1.083036 3.416700 41 H 3.846278 2.168078 8.986050 3.405906 1.083889 42 H 3.725578 4.812994 7.130026 4.414301 5.379390 43 H 7.621279 8.397021 2.219198 8.961545 9.647083 44 H 5.840386 4.943047 8.014213 6.414239 5.585952 45 H 9.295703 9.613056 2.748146 10.665155 10.952495 46 H 7.396417 6.684878 2.682466 8.662503 8.051137 47 H 11.300608 11.250188 4.662832 12.671154 12.629248 48 H 9.817200 8.894571 4.640794 11.057507 10.230805 21 22 23 24 25 21 C 0.000000 22 C 6.941855 0.000000 23 C 5.096198 8.899363 0.000000 24 C 7.844289 2.543701 9.856763 0.000000 25 C 2.099478 7.744363 5.675806 7.982984 0.000000 26 C 8.908696 3.033055 11.161987 1.407364 9.121558 27 C 7.979756 3.786366 9.821605 1.407025 7.759103 28 C 9.937611 4.418934 12.271254 2.432011 9.935818 29 C 9.111007 4.969896 11.060284 2.432728 8.696215 30 C 10.035447 5.231117 12.232141 2.812124 9.747707 31 C 11.257244 6.638517 13.506261 4.243435 10.817666 32 H 4.971029 4.226877 4.859898 5.705775 6.076374 33 H 3.210602 3.890116 6.150930 4.669342 3.883014 34 H 2.655566 4.649862 5.131124 6.060592 4.152562 35 H 6.453329 4.891918 5.760606 4.943676 6.594583 36 H 6.198367 5.793712 4.355533 6.432215 6.652981 37 H 7.043595 4.626371 5.968256 5.384083 7.650658 38 H 3.719141 5.724529 5.160736 5.651881 3.193286 39 H 4.706260 7.350949 3.376292 7.496097 4.318514 40 H 5.075179 8.544374 2.165365 10.017976 6.374606 41 H 5.795800 9.496025 2.147229 9.909498 5.581833 42 H 1.080628 7.001941 5.183451 8.227020 3.158309 43 H 7.688181 1.079932 9.871376 2.950310 8.558952 44 H 3.144294 8.566921 6.273291 8.552152 1.081158 45 H 9.081660 2.735308 11.403154 2.167652 9.521524 46 H 7.360256 4.054461 8.920304 2.150970 7.029451 47 H 10.799376 5.076591 13.259891 3.414029 10.858829 48 H 9.417594 5.911153 11.213631 3.415126 8.771940 26 27 28 29 30 26 C 0.000000 27 C 2.419963 0.000000 28 C 1.387557 2.794911 0.000000 29 C 2.795625 1.388424 2.432685 0.000000 30 C 2.418521 2.417853 1.406901 1.405595 0.000000 31 C 3.726754 3.727035 2.459025 2.458861 1.431311 32 H 6.828252 6.164874 8.099819 7.546892 8.421028 33 H 5.768700 4.952772 6.862832 6.190407 7.050897 34 H 7.101659 6.505347 8.316725 7.812217 8.637412 35 H 6.275658 4.752889 7.224533 5.942887 7.087843 36 H 7.720762 6.420741 8.789162 7.666641 8.772051 37 H 6.533492 5.603503 7.642236 6.860255 7.791185 38 H 6.989759 5.287529 7.840951 6.362894 7.573776 39 H 8.889265 7.099877 9.780034 8.179368 9.469998 40 H 11.188643 10.282534 12.429498 11.617123 12.632952 41 H 11.293717 9.569497 12.234578 10.655527 11.950217 42 H 9.222278 8.525747 10.331830 9.713204 10.561762 43 H 2.922350 4.328198 4.260183 5.329584 5.307551 44 H 9.689556 8.178033 10.392247 8.992972 10.077698 45 H 1.084263 3.409378 2.132007 3.879781 3.394045 46 H 3.398765 1.083046 3.877913 2.146902 3.401778 47 H 2.148104 3.879255 1.084350 3.415376 2.162851 48 H 3.880133 2.149655 3.415492 1.084513 2.161418 31 32 33 34 35 31 C 0.000000 32 H 9.824251 0.000000 33 H 8.366388 3.269364 0.000000 34 H 9.997813 2.620013 1.777564 0.000000 35 H 8.333871 3.064160 4.288822 4.768424 0.000000 36 H 10.056969 2.499756 4.740983 4.552650 1.775331 37 H 9.106496 2.478466 4.874248 4.893934 1.773521 38 H 8.739654 4.050523 2.603328 3.476497 3.512747 39 H 10.621417 4.338808 4.545112 4.596610 3.592899 40 H 13.993640 4.503885 6.169429 4.675094 6.460094 41 H 13.099830 5.824589 6.617748 6.134965 5.598673 42 H 11.830098 4.928657 3.594648 2.556359 6.878751 43 H 6.644202 5.160117 4.738867 5.439374 5.944625 44 H 11.050124 7.011199 4.778391 5.205032 7.198897 45 H 4.589021 6.858204 5.977850 7.126123 6.732042 46 H 4.602888 5.603122 4.461163 5.999705 3.907607 47 H 2.682228 8.975115 7.752197 9.156215 8.239633 48 H 2.681926 8.076106 6.672733 8.330715 6.163820 36 37 38 39 40 36 H 0.000000 37 H 1.771024 0.000000 38 H 4.019887 4.841292 0.000000 39 H 3.217913 4.756120 2.435839 0.000000 40 H 4.956873 6.154947 6.092394 4.956890 0.000000 41 H 4.568805 6.333320 4.799285 2.498909 4.304827 42 H 6.453653 7.210997 4.544748 5.367642 4.709637 43 H 6.824563 5.580705 6.724701 8.413188 9.385196 44 H 7.346034 8.404783 3.720273 4.712610 7.196738 45 H 8.021406 6.733872 7.518851 9.391076 11.223633 46 H 5.602429 5.005346 4.373088 6.084830 9.532561 47 H 9.769616 8.549703 8.872149 10.836335 13.329223 48 H 7.919549 7.281191 6.441568 8.153023 11.960011 41 42 43 44 45 41 H 0.000000 42 H 6.249234 0.000000 43 H 10.541923 7.676589 0.000000 44 H 5.860802 4.174298 9.383361 0.000000 45 H 11.727311 9.272718 2.260278 10.171484 0.000000 46 H 8.554757 7.972229 4.802697 7.422962 4.303204 47 H 13.283826 11.145752 4.707026 11.322506 2.453409 48 H 10.601675 10.110481 6.350867 8.949163 4.964267 46 47 48 46 H 0.000000 47 H 4.962261 0.000000 48 H 2.478005 4.311778 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2705287 0.0620283 0.0588484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6319000304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.003019 -0.003227 0.002960 Rot= 1.000000 0.000075 0.000031 0.000029 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 5.77D-15 for 1671. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3463 3167. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1671. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3198 626. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44200703 A.U. after 10 cycles NFock= 10 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 -0.000207158 0.000022423 -0.000107937 2 9 0.000225884 0.000172372 0.000036032 3 9 0.000080987 0.000008448 0.000050810 4 8 0.000063733 0.000669230 0.000073523 5 7 -0.000049160 0.000010941 -0.000387879 6 7 0.000155045 -0.000008645 0.000156741 7 7 0.000479461 -0.000333681 0.000084968 8 7 -0.000061697 -0.000150122 0.000020491 9 7 -0.000304665 -0.000078431 0.000126965 10 6 0.000042990 -0.000248408 0.000311481 11 6 0.000019379 0.000180000 -0.000325433 12 6 -0.000318246 0.000053523 -0.000262098 13 6 0.000072628 0.000009070 -0.000295687 14 6 0.000040420 0.000137294 -0.000004261 15 6 0.000248746 -0.000087656 0.000118616 16 6 0.000117563 -0.000049906 0.000078392 17 6 0.000179203 -0.000016212 0.000205905 18 6 -0.000156674 0.000159394 -0.000253644 19 6 -0.000076082 0.000019758 -0.000164258 20 6 -0.000111271 -0.000071471 0.000103807 21 6 0.000327068 0.000560221 -0.000184966 22 6 -0.000003630 -0.000085203 0.000072510 23 6 -0.000082339 0.000019325 -0.000085082 24 6 0.000049979 0.000027884 -0.000153941 25 6 -0.000190589 -0.000291777 0.000304302 26 6 -0.000125947 0.000098896 -0.000284121 27 6 -0.000152203 -0.000160266 0.000332126 28 6 -0.000235033 0.000049308 -0.000269257 29 6 0.000178783 -0.000085947 0.000373710 30 6 0.000015917 0.000010082 0.000033171 31 6 0.000565219 0.000141036 -0.000211876 32 1 -0.000068634 -0.000092216 0.000112615 33 1 0.000058483 -0.000124811 -0.000011613 34 1 -0.000220947 -0.000153751 0.000188696 35 1 -0.000026155 0.000067559 0.000098038 36 1 -0.000130650 0.000045878 -0.000033700 37 1 0.000023442 -0.000051881 0.000017242 38 1 -0.000327224 -0.000334805 0.000031496 39 1 0.000085239 -0.000037489 0.000009304 40 1 0.000019707 0.000002234 -0.000034108 41 1 0.000004227 -0.000004699 0.000059821 42 1 -0.000111413 0.000006336 0.000023659 43 1 -0.000023213 0.000001619 -0.000044166 44 1 -0.000019202 0.000035081 0.000042623 45 1 -0.000033563 -0.000041687 0.000079565 46 1 -0.000164843 -0.000045550 0.000031592 47 1 0.000071822 0.000042184 -0.000090396 48 1 0.000074614 0.000004517 0.000026223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669230 RMS 0.000175330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647686 RMS 0.000159209 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= -8.02D-05 DEPred=-1.04D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.2426D-01 3.6327D-01 Trust test= 7.75D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00234 0.00241 0.00549 0.00626 0.00812 Eigenvalues --- 0.00911 0.01100 0.01154 0.01401 0.01573 Eigenvalues --- 0.01587 0.01649 0.01655 0.01682 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 0.02326 0.02429 Eigenvalues --- 0.02476 0.02500 0.02784 0.03687 0.04687 Eigenvalues --- 0.04832 0.04938 0.05416 0.05502 0.05606 Eigenvalues --- 0.05811 0.06574 0.06816 0.09356 0.12780 Eigenvalues --- 0.14041 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16017 0.16092 0.17004 Eigenvalues --- 0.17046 0.18422 0.19077 0.21548 0.22098 Eigenvalues --- 0.22430 0.22826 0.23202 0.23603 0.23824 Eigenvalues --- 0.24000 0.24119 0.24629 0.24818 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25273 Eigenvalues --- 0.25369 0.25930 0.26962 0.27537 0.28033 Eigenvalues --- 0.28549 0.29240 0.31280 0.31954 0.34418 Eigenvalues --- 0.34495 0.34508 0.34586 0.34774 0.35054 Eigenvalues --- 0.35223 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35569 0.35604 0.35642 0.35869 0.35894 Eigenvalues --- 0.36019 0.37547 0.40591 0.41108 0.41783 Eigenvalues --- 0.42309 0.42448 0.43162 0.44693 0.44839 Eigenvalues --- 0.45867 0.46097 0.46501 0.46635 0.46742 Eigenvalues --- 0.47082 0.47538 0.47635 0.48282 0.50281 Eigenvalues --- 0.51433 0.51932 0.53710 0.54508 0.57455 Eigenvalues --- 0.60076 0.64283 1.25264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.39265849D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.04865 0.26411 0.20735 0.57719 Iteration 1 RMS(Cart)= 0.01951954 RMS(Int)= 0.00007459 Iteration 2 RMS(Cart)= 0.00016628 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33988 -0.00017 0.00359 -0.00403 -0.00045 3.33944 R2 3.25785 0.00012 0.00318 -0.00319 -0.00001 3.25785 R3 2.57343 0.00007 0.00271 -0.00278 -0.00007 2.57336 R4 2.54929 -0.00009 -0.00435 0.00451 0.00016 2.54945 R5 2.67514 -0.00010 -0.00442 0.00434 -0.00008 2.67506 R6 1.84871 -0.00027 -0.00056 0.00045 -0.00010 1.84861 R7 2.57546 -0.00034 -0.00081 0.00030 -0.00051 2.57496 R8 2.75544 -0.00029 -0.00244 0.00237 -0.00007 2.75537 R9 2.54597 0.00002 0.00273 -0.00265 0.00008 2.54605 R10 2.45630 -0.00016 -0.00333 0.00335 0.00002 2.45632 R11 2.61805 -0.00039 -0.00155 0.00109 -0.00046 2.61759 R12 2.50755 0.00008 0.00071 -0.00057 0.00013 2.50769 R13 2.50956 -0.00036 -0.00384 0.00349 -0.00035 2.50921 R14 2.56875 -0.00015 -0.00143 0.00123 -0.00020 2.56855 R15 2.20068 -0.00034 -0.00092 0.00083 -0.00009 2.20059 R16 2.97213 -0.00034 0.00159 -0.00281 -0.00122 2.97091 R17 2.94013 -0.00042 -0.00021 -0.00053 -0.00073 2.93940 R18 2.91600 -0.00050 -0.00069 0.00017 -0.00052 2.91548 R19 2.91036 -0.00020 -0.00042 0.00013 -0.00029 2.91007 R20 2.85829 -0.00006 -0.00087 0.00063 -0.00024 2.85805 R21 2.06509 0.00016 0.00147 -0.00122 0.00024 2.06533 R22 2.06311 0.00003 0.00021 -0.00012 0.00009 2.06320 R23 2.05756 0.00030 0.00073 -0.00046 0.00027 2.05783 R24 2.64279 -0.00027 -0.00126 0.00118 -0.00008 2.64271 R25 2.64747 -0.00034 -0.00049 0.00015 -0.00034 2.64713 R26 2.06126 -0.00006 -0.00066 0.00069 0.00003 2.06129 R27 2.06455 0.00012 0.00039 -0.00032 0.00007 2.06462 R28 2.06581 0.00006 0.00026 -0.00017 0.00008 2.06589 R29 2.62236 0.00007 -0.00041 0.00054 0.00013 2.62249 R30 2.63568 0.00011 -0.00060 0.00074 0.00014 2.63582 R31 2.04659 0.00004 0.00031 -0.00028 0.00004 2.04662 R32 2.59785 0.00013 -0.00023 0.00044 0.00021 2.59807 R33 2.78604 -0.00007 0.00015 -0.00030 -0.00016 2.78588 R34 2.62603 -0.00005 0.00072 -0.00087 -0.00015 2.62588 R35 2.04664 -0.00004 -0.00006 0.00000 -0.00006 2.04658 R36 2.62449 -0.00006 0.00049 -0.00061 -0.00013 2.62436 R37 2.04825 -0.00006 0.00004 -0.00014 -0.00010 2.04816 R38 2.04209 0.00006 0.00052 -0.00051 0.00001 2.04210 R39 2.04078 -0.00005 -0.00006 -0.00003 -0.00009 2.04068 R40 2.65953 -0.00019 -0.00172 0.00159 -0.00013 2.65940 R41 2.65889 -0.00045 -0.00092 0.00034 -0.00057 2.65832 R42 2.04309 -0.00000 -0.00006 -0.00003 -0.00009 2.04300 R43 2.62210 0.00012 0.00004 0.00013 0.00017 2.62228 R44 2.04896 0.00009 0.00098 -0.00093 0.00006 2.04902 R45 2.62374 0.00023 0.00019 0.00010 0.00028 2.62402 R46 2.04666 0.00012 0.00050 -0.00031 0.00019 2.04685 R47 2.65866 -0.00030 -0.00107 0.00072 -0.00034 2.65832 R48 2.04912 0.00001 0.00037 -0.00039 -0.00002 2.04911 R49 2.65619 -0.00018 -0.00089 0.00071 -0.00018 2.65601 R50 2.04943 -0.00002 0.00036 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Maximum Force 0.000648 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.146787 0.000006 NO RMS Displacement 0.019551 0.000004 NO Predicted change in Energy=-4.006617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759210 -1.785156 2.570160 2 9 0 -3.577149 -1.110112 1.757773 3 9 0 -7.060828 -1.122892 -1.392433 4 8 0 -0.888581 0.259169 -1.292696 5 7 0 -2.105198 2.062767 0.697021 6 7 0 1.548599 -1.023268 0.239586 7 7 0 -1.776810 2.763825 -0.424309 8 7 0 -3.431968 3.816170 0.705950 9 7 0 8.661222 1.026640 -1.637449 10 6 0 -1.574308 -0.225447 -0.153050 11 6 0 -0.894677 -1.583157 0.254808 12 6 0 -1.431864 0.806051 1.002454 13 6 0 -3.062349 -0.471227 -0.477962 14 6 0 -0.815345 -2.555009 -0.937095 15 6 0 0.476891 -1.406736 0.867243 16 6 0 -3.990147 -0.897347 0.477708 17 6 0 -3.556134 -0.277580 -1.774464 18 6 0 2.661937 -0.994437 1.063204 19 6 0 -5.332010 -1.123565 0.205474 20 6 0 -4.895467 -0.490960 -2.100297 21 6 0 -3.093361 2.705286 1.349668 22 6 0 2.420704 -1.374965 2.362120 23 6 0 -5.761240 -0.910770 -1.098881 24 6 0 3.956733 -0.569471 0.500840 25 6 0 -2.602982 3.800920 -0.371094 26 6 0 5.143643 -0.620840 1.255219 27 6 0 4.020461 -0.098028 -0.822996 28 6 0 6.353111 -0.211572 0.711844 29 6 0 5.225087 0.313116 -1.377950 30 6 0 6.402686 0.260081 -0.612522 31 6 0 7.648039 0.682653 -1.177885 32 1 0 -1.535533 -2.024105 1.022505 33 1 0 -0.371246 1.015295 1.155207 34 1 0 -1.859137 0.424731 1.928662 35 1 0 -0.166509 -2.152419 -1.716039 36 1 0 -1.807364 -2.729489 -1.360321 37 1 0 -0.409882 -3.515250 -0.607435 38 1 0 -1.069342 1.218285 -1.358869 39 1 0 -2.860776 0.042040 -2.540797 40 1 0 -6.010911 -1.451872 0.982782 41 1 0 -5.264702 -0.337910 -3.107741 42 1 0 -3.519696 2.339805 2.272936 43 1 0 3.108647 -1.432210 3.192545 44 1 0 -2.600109 4.567324 -1.133599 45 1 0 5.129166 -0.988902 2.275029 46 1 0 3.110255 -0.057457 -1.408727 47 1 0 7.260376 -0.257198 1.303945 48 1 0 5.260456 0.676009 -2.399291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.463145 0.000000 3 F 8.791684 4.696805 0.000000 4 O 4.670774 4.290535 6.325873 0.000000 5 N 5.149756 3.654996 6.250801 2.948236 0.000000 6 N 2.575884 5.346562 8.763312 3.151568 4.804486 7 N 6.007618 4.796884 6.630587 2.795773 1.362609 8 N 7.239897 5.039412 6.478130 4.807875 2.198823 9 N 9.383601 12.879090 15.870204 9.586793 11.065221 10 C 3.910737 2.906071 5.695909 1.415580 2.498077 11 C 2.852542 3.111002 6.398958 2.406028 3.866998 12 C 3.738029 2.973960 6.414167 2.421146 1.458081 13 C 5.061795 2.381534 4.153162 2.433627 2.952601 14 C 3.920807 4.120389 6.423733 2.837501 5.065364 15 C 1.767153 4.161282 7.874255 3.050425 4.328234 16 C 5.265259 1.361765 3.602413 3.753874 3.516164 17 C 6.306404 3.629084 3.625380 2.763338 3.700092 18 C 2.552748 6.278694 10.028899 4.441618 5.675048 19 C 6.567526 2.342936 2.354170 4.888816 4.561430 20 C 7.447380 4.123835 2.364148 4.155725 4.704478 21 C 6.041189 3.867540 6.157504 4.222159 1.347310 22 C 1.723978 6.034038 10.200963 5.194174 5.922360 23 C 7.532773 3.601453 1.349110 5.014890 5.043196 24 C 3.998015 7.657124 11.192738 5.232636 6.611669 25 C 7.152591 5.440525 6.720078 4.041352 2.099961 26 C 4.723130 8.748952 12.498448 6.607118 7.749776 27 C 4.999567 8.087544 11.143140 4.944381 6.671071 28 C 6.100921 10.025537 13.608535 7.528737 8.758757 29 C 6.319366 9.451862 12.369561 6.114501 7.816640 30 C 6.794210 10.348567 13.556809 7.322924 8.794809 31 C 8.221550 11.740397 14.820822 8.547889 10.027244 32 H 2.778161 2.354612 6.096965 3.315425 4.139201 33 H 3.335048 3.893361 7.470798 2.613732 2.076950 34 H 3.485808 2.310089 6.362577 3.368462 2.064134 35 H 4.400379 4.978578 6.978272 2.552717 5.229643 36 H 4.788292 3.934086 5.493730 3.127429 5.223704 37 H 3.802251 4.627145 7.111587 3.865873 5.974108 38 H 5.272715 4.628605 6.432740 0.978242 2.452107 39 H 6.524172 4.507588 4.507354 2.344025 3.890720 40 H 6.961708 2.576938 2.617670 5.860352 5.262028 41 H 8.403606 5.207433 2.604716 4.775073 5.497448 42 H 5.950855 3.488642 6.161560 4.895462 2.135665 43 H 2.455970 6.845596 11.159566 6.241473 6.754753 44 H 8.084359 6.445768 7.234885 4.638409 3.141483 45 H 4.451701 8.722509 12.730443 7.106309 8.008671 46 H 4.933953 7.473699 10.226746 4.013029 6.010863 47 H 6.797287 10.880504 14.598519 8.568237 9.667707 48 H 7.142408 9.928477 12.492551 6.261706 8.109445 6 7 8 9 10 6 N 0.000000 7 N 5.083421 0.000000 8 N 6.960151 2.263729 0.000000 9 N 7.636412 10.650917 12.630054 0.000000 10 C 3.247033 3.008378 4.530282 10.418120 0.000000 11 C 2.506652 4.487273 5.982818 10.084983 1.572139 12 C 3.579320 2.446941 3.626175 10.434948 1.555464 13 C 4.698986 3.481531 4.463188 11.875611 1.542804 14 C 3.052710 5.429306 7.080836 10.155000 2.572472 15 C 1.299831 4.913334 6.525637 8.898207 2.577568 16 C 5.545292 4.372263 4.751937 12.970457 2.585650 17 C 5.538118 3.773468 4.788180 12.287536 2.561120 18 C 1.385171 6.003308 7.772082 6.882565 4.473968 19 C 6.881424 5.305458 5.316166 14.276914 3.880139 20 C 6.876365 4.809219 5.344925 13.649219 3.859063 21 C 6.056582 2.209916 1.327815 12.243812 3.626965 22 C 2.321510 6.520191 7.996534 7.791555 4.858764 23 C 7.432220 5.461995 5.570179 14.561972 4.346799 24 C 2.464405 6.696288 8.594697 5.408519 5.580173 25 C 6.393852 1.327011 1.359218 11.669729 4.161412 26 C 3.757366 7.884760 9.671084 4.843045 6.875348 27 C 2.845216 6.477461 8.555544 4.844055 5.636178 28 C 4.895428 8.731520 10.581612 3.518484 7.974472 29 C 4.233074 7.479436 9.568628 3.519017 6.929805 30 C 5.092665 8.556185 10.540615 2.595972 8.004954 31 C 6.490189 9.681266 11.667661 1.164503 9.323444 32 H 3.335642 5.007571 6.148617 10.970698 2.149094 33 H 2.946168 2.743691 4.173099 9.454340 2.167565 34 H 4.069685 3.318827 3.933279 11.124630 2.199405 35 H 2.835674 5.332081 7.221725 9.383039 2.852727 36 H 4.090645 5.572572 7.053685 11.125493 2.789632 37 H 3.280712 6.428748 8.037892 10.196795 3.519255 38 H 3.799110 1.939744 4.073633 9.736437 1.947654 39 H 5.320527 3.614225 5.011156 11.599221 2.725415 40 H 7.608037 6.138373 5.871954 15.108941 4.741063 41 H 7.622033 5.383954 5.929548 14.069653 4.728833 42 H 6.413453 3.239225 2.154715 12.860415 4.031186 43 H 3.364661 7.386206 8.746902 7.759245 5.880420 44 H 7.095924 2.105593 2.154104 11.815578 4.998440 45 H 4.118818 8.310348 9.942019 5.643165 7.170424 46 H 2.467488 5.728186 7.891612 5.660461 4.852842 47 H 5.860385 9.684222 11.457581 3.501772 8.954076 48 H 4.860977 7.601489 9.749942 3.502650 7.250670 11 12 13 14 15 11 C 0.000000 12 C 2.560442 0.000000 13 C 2.544041 2.545889 0.000000 14 C 1.539942 3.929208 3.098706 0.000000 15 C 1.512415 2.925415 3.900125 2.498807 0.000000 16 C 3.178357 3.117970 1.398460 3.850828 4.512831 17 C 3.592469 3.660335 1.400800 3.660573 4.951656 18 C 3.694536 4.472657 5.951168 4.304424 2.232223 19 C 4.461343 4.423769 2.458452 4.873885 5.853328 20 C 4.769249 4.827613 2.447995 4.718129 6.205414 21 C 4.942031 2.547198 3.664891 6.171656 5.467006 22 C 3.933936 4.631178 6.240727 4.769626 2.452361 23 C 5.095882 5.109460 2.804059 5.214554 6.559413 24 C 4.962284 5.583964 7.087681 5.364955 3.597856 25 C 5.683164 3.496769 4.298102 6.626752 6.175660 26 C 6.195820 6.733290 8.388361 6.637528 4.748340 27 C 5.246509 5.820436 7.101023 5.425384 4.138420 28 C 7.390572 7.856580 9.493890 7.719938 5.998544 29 C 6.611601 7.086911 8.372979 6.701292 5.526677 30 C 7.576364 8.017881 9.494199 7.754357 6.331117 31 C 8.953463 9.338830 10.795080 9.064728 7.744253 32 H 1.092928 2.832126 2.644617 2.154196 2.110711 33 H 2.799402 1.091800 3.481239 4.161974 2.582343 34 H 2.786320 1.088958 2.835894 4.263908 3.152444 35 H 2.176816 4.212348 3.570032 1.090789 2.764662 36 H 2.180761 4.268929 2.730072 1.092550 3.453916 37 H 2.170592 4.723328 4.039606 1.093223 2.721557 38 H 3.237675 2.424295 2.757268 3.805280 3.773214 39 H 3.784471 3.896169 2.135266 3.674277 4.985349 40 H 5.169432 5.105514 3.433577 5.647720 6.488987 41 H 5.652831 5.735242 3.432764 5.424391 7.064614 42 H 5.133536 2.885406 3.959609 6.448024 5.655550 43 H 4.967865 5.515664 7.244122 5.806230 3.511954 44 H 6.531814 4.480479 5.102012 7.345177 7.011468 45 H 6.381309 6.920146 8.657243 6.935966 4.878536 46 H 4.597237 5.214430 6.256083 4.676594 3.732988 47 H 8.328490 8.762216 10.477579 8.690193 6.894042 48 H 7.073452 7.508390 8.618395 7.035115 6.155531 16 17 18 19 20 16 C 0.000000 17 C 2.375870 0.000000 18 C 6.678507 6.872456 0.000000 19 C 1.387761 2.790982 8.040868 0.000000 20 C 2.762402 1.394816 8.208263 2.430501 0.000000 21 C 3.813595 4.344174 6.847880 4.580484 5.036450 22 C 6.699115 7.351066 1.374837 8.051018 8.615160 23 C 2.371198 2.391618 8.696638 1.389554 1.388754 24 C 7.953674 7.855277 1.474227 9.309941 9.226783 25 C 4.971761 4.417252 7.264437 5.659557 5.163900 26 C 9.170992 9.218618 2.517004 10.540114 10.585844 27 C 8.154789 7.638215 2.491363 9.464576 9.015524 28 C 10.368611 10.216615 3.789604 11.731589 11.598134 29 C 9.477828 8.809994 3.773416 10.771424 10.178111 30 C 10.513764 10.040781 4.286616 11.844268 11.420412 31 C 11.861061 11.261058 5.718070 13.177927 12.632013 32 H 2.755271 3.867326 4.322110 3.986445 4.836484 33 H 4.148934 4.516416 3.639737 5.485061 5.773707 34 H 2.897302 4.133543 4.816966 4.174619 5.127406 35 H 4.583442 3.874015 4.131007 5.606527 5.027041 36 H 3.391112 3.039995 5.372013 4.177779 3.885224 37 H 4.566097 4.662977 4.310639 5.532478 5.612079 38 H 4.047224 2.931632 4.968402 5.108989 4.255640 39 H 3.356977 1.083026 6.675588 3.873968 2.148976 40 H 2.155477 3.873925 8.685275 1.083005 3.416568 41 H 3.846154 2.168057 8.981059 3.405756 1.083837 42 H 3.731397 4.820112 7.126935 4.421970 5.388056 43 H 7.619009 8.391880 2.219299 8.958936 9.641886 44 H 5.864397 4.979738 7.965442 6.453109 5.638210 45 H 9.295193 9.609308 2.748776 10.664773 10.949187 46 H 7.394576 6.680042 2.681299 8.661066 8.047222 47 H 11.298970 11.246062 4.663380 12.669862 12.625689 48 H 9.814592 8.889994 4.640211 11.055478 10.227120 21 22 23 24 25 21 C 0.000000 22 C 6.933860 0.000000 23 C 5.117503 8.895966 0.000000 24 C 7.819741 2.544124 9.854673 0.000000 25 C 2.098072 7.713473 5.718767 7.930350 0.000000 26 C 8.883707 3.034524 11.159853 1.407296 9.066810 27 C 7.948931 3.786127 9.819284 1.406721 7.699092 28 C 9.907104 4.420489 12.268867 2.432127 9.873421 29 C 9.075183 4.970142 11.057810 2.432599 8.628859 30 C 10.000206 5.232405 12.229822 2.812547 9.679767 31 C 11.218611 6.640065 13.503851 4.244016 10.745135 32 H 4.990090 4.227028 4.857611 5.705531 6.083789 33 H 3.209952 3.868458 6.151640 4.655221 3.882003 34 H 2.656967 4.663028 5.116247 6.070539 4.152209 35 H 6.446884 4.891777 5.763991 4.941801 6.571722 36 H 6.207625 5.793777 4.359957 6.430739 6.652656 37 H 7.051693 4.627234 5.971755 5.382677 7.641458 38 H 3.693778 5.722860 5.158913 5.649427 3.161923 39 H 4.720455 7.344422 3.376338 7.490256 4.347787 40 H 5.092020 8.544039 2.165281 10.018224 6.406152 41 H 5.817582 9.490012 2.147147 9.905066 5.630623 42 H 1.080631 7.006840 5.192293 8.215911 3.156916 43 H 7.679842 1.079883 9.867275 2.951075 8.526892 44 H 3.142785 8.528741 6.324830 8.488241 1.081109 45 H 9.061637 2.737224 11.401329 2.167548 9.472617 46 H 7.329825 4.053467 8.917823 2.150612 6.971717 47 H 10.769320 5.078540 13.257572 3.414169 10.796291 48 H 9.378641 5.911152 11.211008 3.414920 8.701282 26 27 28 29 30 26 C 0.000000 27 C 2.419472 0.000000 28 C 1.387649 2.794617 0.000000 29 C 2.795082 1.388574 2.432073 0.000000 30 C 2.418608 2.418168 1.406720 1.405501 0.000000 31 C 3.727075 3.727563 2.459178 2.459121 1.431470 32 H 6.828961 6.163175 8.100154 7.545249 8.420579 33 H 5.753341 4.943670 6.849726 6.182951 7.041404 34 H 7.112360 6.512647 8.326256 7.818719 8.645371 35 H 6.274697 4.748554 7.222669 5.938222 7.084648 36 H 7.720359 6.416919 8.787896 7.662449 8.769359 37 H 6.533661 5.599269 7.641522 6.855871 7.788725 38 H 6.986918 5.284500 7.837420 6.359209 7.570099 39 H 8.883686 7.093792 9.774442 8.173548 9.464541 40 H 11.188785 10.282128 12.429030 11.616191 12.632227 41 H 11.289336 9.565138 12.230240 10.651371 11.946199 42 H 9.211656 8.507749 10.315951 9.690597 10.540625 43 H 2.924511 4.328512 4.262673 5.330564 5.309716 44 H 9.622328 8.105180 10.315215 8.910202 9.993707 45 H 1.084293 3.408906 2.132095 3.879267 3.394077 46 H 3.398334 1.083145 3.877717 2.147275 3.402187 47 H 2.148294 3.878951 1.084341 3.414707 2.162419 48 H 3.879550 2.149750 3.414800 1.084472 2.161072 31 32 33 34 35 31 C 0.000000 32 H 9.823760 0.000000 33 H 8.358403 3.257473 0.000000 34 H 10.005176 2.631090 1.777869 0.000000 35 H 8.330330 3.064362 4.280232 4.773943 0.000000 36 H 10.053886 2.499864 4.734314 4.557323 1.775373 37 H 9.103730 2.479376 4.861506 4.904648 1.773567 38 H 8.735696 4.049861 2.617083 3.472947 3.507752 39 H 10.616172 4.326932 4.561298 4.596280 3.571407 40 H 13.992554 4.511987 6.158122 4.653338 6.475448 41 H 13.095983 5.814541 6.629465 6.127385 5.587562 42 H 11.805618 4.954209 3.593936 2.558024 6.880106 43 H 6.646757 5.160215 4.717063 5.452018 5.944707 44 H 10.959798 7.016341 4.777382 5.204571 7.170536 45 H 4.589274 6.859933 5.960314 7.138256 6.732501 46 H 4.603535 5.600173 4.454818 6.005458 3.901344 47 H 2.681993 8.976034 7.738411 9.166286 8.238373 48 H 2.681871 8.073709 6.668256 8.335641 6.157823 36 37 38 39 40 36 H 0.000000 37 H 1.771217 0.000000 38 H 4.016168 4.837964 0.000000 39 H 3.191328 4.732766 2.447395 0.000000 40 H 4.979181 6.177203 6.085406 4.956886 0.000000 41 H 4.552616 6.317934 4.804305 2.498929 4.304662 42 H 6.467641 7.228357 4.522394 5.374563 4.716722 43 H 6.824857 5.582020 6.722804 8.407059 9.383484 44 H 7.343251 8.390586 3.689181 4.746193 7.234871 45 H 8.022521 6.735880 7.516541 9.385851 11.224328 46 H 5.596880 4.998976 4.370244 6.078215 9.532018 47 H 9.769055 8.549920 8.868587 10.830942 13.328820 48 H 7.913971 7.275309 6.437614 8.147168 11.958678 41 42 43 44 45 41 H 0.000000 42 H 6.258346 0.000000 43 H 10.535847 7.681712 0.000000 44 H 5.921032 4.172765 9.343438 0.000000 45 H 11.723075 9.267313 2.262931 10.110988 0.000000 46 H 8.550158 7.953474 4.802255 7.353404 4.302749 47 H 13.279573 11.130737 4.710023 11.244857 2.453661 48 H 10.597588 10.084096 6.351653 8.861873 4.963712 46 47 48 46 H 0.000000 47 H 4.962055 0.000000 48 H 2.478417 4.310976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698270 0.0622059 0.0589404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.2127458616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000211 0.000714 0.000916 Rot= 1.000000 -0.000093 -0.000094 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2829 2525. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1634 726. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44202437 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000121279 0.000016111 -0.000122546 2 9 0.000145644 -0.000151289 0.000014545 3 9 0.000131186 0.000032215 0.000056457 4 8 -0.000025746 -0.000310670 0.000069659 5 7 -0.000227252 -0.000460667 0.000098091 6 7 -0.000011560 -0.000136755 0.000171274 7 7 -0.000281162 0.000474472 0.000422860 8 7 0.000411563 -0.000312680 -0.000262531 9 7 -0.000215473 -0.000065014 0.000101234 10 6 0.000107264 0.000058810 -0.000024175 11 6 0.000007922 0.000040022 -0.000214480 12 6 0.000040208 0.000130504 0.000016338 13 6 0.000079170 0.000076423 -0.000178738 14 6 -0.000012596 0.000005968 -0.000027338 15 6 0.000161697 -0.000156647 0.000105311 16 6 0.000002424 -0.000027215 0.000010891 17 6 0.000075866 -0.000058740 0.000054974 18 6 -0.000075270 0.000171077 -0.000042421 19 6 0.000020863 0.000030293 -0.000035065 20 6 -0.000039575 -0.000054018 0.000078473 21 6 0.000245833 0.000134768 0.000176028 22 6 0.000102778 -0.000068517 0.000014833 23 6 -0.000163012 -0.000029058 -0.000127565 24 6 0.000108432 -0.000004473 -0.000034483 25 6 -0.000270822 0.000436631 -0.000387666 26 6 -0.000046790 0.000076903 -0.000181574 27 6 -0.000062819 -0.000039836 0.000044443 28 6 -0.000206995 -0.000005418 -0.000106615 29 6 0.000070307 -0.000072366 0.000259758 30 6 0.000009630 0.000011978 -0.000021089 31 6 0.000354296 0.000110283 -0.000152858 32 1 -0.000091694 -0.000105807 0.000167477 33 1 -0.000052038 0.000028774 -0.000040144 34 1 -0.000049256 -0.000019414 -0.000007125 35 1 -0.000050130 0.000050878 0.000136303 36 1 -0.000105850 0.000027870 -0.000027391 37 1 -0.000014453 -0.000037828 0.000014433 38 1 0.000002228 0.000165260 -0.000125577 39 1 0.000104887 0.000054181 0.000047880 40 1 -0.000001067 0.000003625 -0.000016968 41 1 -0.000014260 -0.000001119 0.000026098 42 1 -0.000050217 -0.000047879 0.000045557 43 1 0.000025420 -0.000012018 -0.000033459 44 1 -0.000012856 0.000057216 -0.000026987 45 1 -0.000025109 -0.000029701 0.000078512 46 1 -0.000073903 -0.000024304 0.000034635 47 1 0.000052468 0.000022983 -0.000038170 48 1 0.000041096 0.000014184 -0.000011101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474472 RMS 0.000138909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533418 RMS 0.000122527 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= -1.73D-05 DEPred=-4.01D-05 R= 4.33D-01 Trust test= 4.33D-01 RLast= 7.27D-02 DXMaxT set to 3.63D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00300 0.00614 0.00718 0.00828 Eigenvalues --- 0.00953 0.01097 0.01154 0.01439 0.01572 Eigenvalues --- 0.01604 0.01650 0.01655 0.01707 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02258 0.02353 0.02427 Eigenvalues --- 0.02476 0.02500 0.02877 0.03733 0.04742 Eigenvalues --- 0.04841 0.05082 0.05481 0.05501 0.05604 Eigenvalues --- 0.05805 0.06636 0.07227 0.09331 0.12824 Eigenvalues --- 0.14725 0.15912 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16117 0.16929 Eigenvalues --- 0.17162 0.18502 0.19132 0.21869 0.22259 Eigenvalues --- 0.22357 0.22756 0.22996 0.23450 0.23636 Eigenvalues --- 0.23961 0.24141 0.24665 0.24739 0.24865 Eigenvalues --- 0.24990 0.25000 0.25000 0.25000 0.25043 Eigenvalues --- 0.25499 0.26752 0.27055 0.27922 0.28533 Eigenvalues --- 0.29234 0.31050 0.31844 0.32693 0.34393 Eigenvalues --- 0.34423 0.34525 0.34629 0.34864 0.35068 Eigenvalues --- 0.35218 0.35368 0.35416 0.35438 0.35525 Eigenvalues --- 0.35550 0.35604 0.35640 0.35867 0.35950 Eigenvalues --- 0.36015 0.38734 0.40490 0.41095 0.41779 Eigenvalues --- 0.42180 0.42421 0.43112 0.44334 0.44741 Eigenvalues --- 0.45786 0.46092 0.46493 0.46681 0.46958 Eigenvalues --- 0.47104 0.47528 0.47582 0.48159 0.50679 Eigenvalues --- 0.51296 0.52254 0.53551 0.54287 0.57803 Eigenvalues --- 0.60329 0.64389 1.25234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.43714752D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48822 0.29428 0.16463 0.06484 -0.01196 Iteration 1 RMS(Cart)= 0.01474838 RMS(Int)= 0.00002286 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33944 -0.00010 0.00038 -0.00080 -0.00042 3.33902 R2 3.25785 0.00015 0.00006 0.00033 0.00039 3.25824 R3 2.57336 0.00008 0.00008 0.00006 0.00013 2.57349 R4 2.54945 -0.00014 -0.00017 -0.00001 -0.00019 2.54926 R5 2.67506 -0.00001 0.00015 -0.00037 -0.00022 2.67484 R6 1.84861 0.00017 0.00002 0.00010 0.00011 1.84872 R7 2.57496 0.00032 0.00056 -0.00056 -0.00000 2.57495 R8 2.75537 0.00032 -0.00007 0.00049 0.00043 2.75580 R9 2.54605 -0.00010 -0.00016 0.00019 0.00003 2.54608 R10 2.45632 -0.00015 -0.00003 -0.00021 -0.00024 2.45609 R11 2.61759 -0.00012 0.00046 -0.00100 -0.00054 2.61705 R12 2.50769 0.00003 -0.00016 0.00033 0.00016 2.50785 R13 2.50921 0.00013 0.00041 -0.00067 -0.00026 2.50895 R14 2.56855 -0.00028 0.00024 -0.00076 -0.00052 2.56803 R15 2.20059 -0.00025 0.00007 -0.00028 -0.00021 2.20038 R16 2.97091 0.00015 0.00132 -0.00177 -0.00045 2.97047 R17 2.93940 0.00027 0.00062 -0.00055 0.00007 2.93947 R18 2.91548 -0.00030 0.00028 -0.00127 -0.00099 2.91448 R19 2.91007 -0.00012 0.00023 -0.00070 -0.00047 2.90960 R20 2.85805 0.00009 0.00030 -0.00034 -0.00003 2.85801 R21 2.06533 0.00022 -0.00024 0.00077 0.00052 2.06585 R22 2.06320 -0.00005 -0.00011 0.00010 -0.00001 2.06319 R23 2.05783 0.00002 -0.00017 0.00048 0.00031 2.05814 R24 2.64271 -0.00009 -0.00002 -0.00019 -0.00021 2.64250 R25 2.64713 -0.00019 0.00028 -0.00079 -0.00051 2.64662 R26 2.06129 -0.00011 -0.00008 -0.00011 -0.00019 2.06111 R27 2.06462 0.00010 -0.00002 0.00026 0.00025 2.06487 R28 2.06589 0.00003 -0.00008 0.00020 0.00013 2.06602 R29 2.62249 0.00001 -0.00014 0.00022 0.00009 2.62258 R30 2.63582 0.00006 -0.00012 0.00028 0.00016 2.63598 R31 2.04662 0.00005 -0.00003 0.00014 0.00011 2.04673 R32 2.59807 -0.00000 -0.00022 0.00037 0.00015 2.59822 R33 2.78588 0.00001 0.00017 -0.00027 -0.00010 2.78579 R34 2.62588 0.00002 0.00017 -0.00022 -0.00005 2.62583 R35 2.04658 -0.00001 0.00006 -0.00012 -0.00007 2.04652 R36 2.62436 -0.00003 0.00014 -0.00025 -0.00011 2.62425 R37 2.04816 -0.00002 0.00009 -0.00020 -0.00010 2.04805 R38 2.04210 0.00007 0.00002 0.00012 0.00014 2.04224 R39 2.04068 -0.00001 0.00009 -0.00017 -0.00008 2.04060 R40 2.65940 -0.00013 0.00010 -0.00044 -0.00033 2.65907 R41 2.65832 -0.00015 0.00056 -0.00120 -0.00064 2.65767 R42 2.04300 0.00006 0.00013 -0.00009 0.00004 2.04304 R43 2.62228 0.00000 -0.00018 0.00030 0.00012 2.62240 R44 2.04902 0.00009 -0.00003 0.00025 0.00022 2.04924 R45 2.62402 0.00008 -0.00027 0.00058 0.00031 2.62434 R46 2.04685 0.00004 -0.00018 0.00040 0.00022 2.04707 R47 2.65832 -0.00012 0.00033 -0.00077 -0.00044 2.65788 R48 2.04911 0.00002 0.00002 0.00001 0.00004 2.04914 R49 2.65601 -0.00010 0.00016 -0.00045 -0.00030 2.65572 R50 2.04935 0.00002 0.00008 -0.00010 -0.00002 2.04934 R51 2.70509 0.00015 -0.00027 0.00076 0.00049 2.70558 A1 1.55753 -0.00000 0.00031 -0.00051 -0.00020 1.55732 A2 1.87612 0.00021 0.00080 -0.00063 0.00017 1.87629 A3 2.09964 0.00052 0.00027 0.00053 0.00081 2.10044 A4 1.90713 -0.00038 -0.00021 -0.00052 -0.00073 1.90641 A5 2.27609 -0.00013 -0.00005 0.00005 -0.00000 2.27608 A6 1.96245 0.00013 0.00031 -0.00015 0.00016 1.96261 A7 1.79164 0.00048 0.00137 -0.00095 0.00042 1.79206 A8 1.79183 0.00041 0.00177 -0.00182 -0.00005 1.79178 A9 1.87036 0.00003 0.00093 -0.00118 -0.00024 1.87011 A10 1.90358 0.00000 0.00055 0.00008 0.00063 1.90422 A11 1.93073 0.00002 -0.00062 0.00055 -0.00007 1.93065 A12 1.91813 0.00024 0.00015 0.00120 0.00135 1.91948 A13 1.91135 -0.00034 -0.00075 -0.00083 -0.00158 1.90977 A14 1.92881 0.00005 -0.00023 0.00015 -0.00007 1.92874 A15 1.94603 -0.00026 0.00021 -0.00154 -0.00133 1.94470 A16 1.97834 0.00027 0.00102 -0.00042 0.00060 1.97894 A17 1.85165 0.00002 -0.00048 0.00097 0.00049 1.85213 A18 1.91805 0.00002 0.00032 -0.00033 -0.00001 1.91804 A19 1.89574 0.00004 -0.00075 0.00072 -0.00002 1.89572 A20 1.86961 -0.00008 -0.00046 0.00081 0.00035 1.86995 A21 1.95375 0.00053 0.00050 0.00061 0.00111 1.95486 A22 1.88886 -0.00009 -0.00035 0.00067 0.00032 1.88918 A23 1.87422 -0.00026 -0.00007 -0.00059 -0.00067 1.87355 A24 1.89651 -0.00013 0.00028 -0.00070 -0.00042 1.89610 A25 1.94303 -0.00015 -0.00021 -0.00036 -0.00058 1.94245 A26 1.90633 0.00010 -0.00016 0.00041 0.00025 1.90658 A27 2.14661 -0.00011 0.00017 -0.00080 -0.00063 2.14598 A28 2.10934 -0.00001 -0.00009 0.00031 0.00021 2.10955 A29 2.02723 0.00012 -0.00008 0.00048 0.00041 2.02764 A30 1.92883 -0.00015 0.00017 -0.00113 -0.00096 1.92787 A31 1.93246 -0.00004 -0.00002 -0.00019 -0.00022 1.93225 A32 1.91775 0.00004 -0.00008 0.00044 0.00036 1.91811 A33 1.89907 0.00007 0.00002 0.00014 0.00016 1.89923 A34 1.89537 0.00007 0.00007 0.00028 0.00035 1.89573 A35 1.88946 0.00002 -0.00016 0.00051 0.00035 1.88981 A36 1.97880 -0.00003 -0.00049 0.00070 0.00021 1.97901 A37 2.10612 0.00013 0.00015 0.00017 0.00033 2.10645 A38 2.19764 -0.00010 0.00029 -0.00077 -0.00049 2.19716 A39 2.08148 -0.00009 0.00004 -0.00044 -0.00040 2.08108 A40 2.04001 0.00015 -0.00013 0.00075 0.00062 2.04063 A41 2.16170 -0.00006 0.00009 -0.00031 -0.00023 2.16148 A42 2.13358 -0.00006 0.00004 -0.00032 -0.00027 2.13330 A43 2.05938 -0.00008 -0.00009 -0.00028 -0.00037 2.05901 A44 2.09020 0.00014 0.00005 0.00059 0.00064 2.09084 A45 1.99871 -0.00004 -0.00001 -0.00012 -0.00013 1.99857 A46 2.07729 -0.00008 0.00062 -0.00134 -0.00073 2.07656 A47 2.20718 0.00012 -0.00060 0.00147 0.00086 2.20804 A48 2.04638 0.00000 -0.00001 0.00005 0.00005 2.04643 A49 2.11152 0.00001 0.00001 0.00004 0.00005 2.11157 A50 2.12529 -0.00001 -0.00000 -0.00009 -0.00010 2.12519 A51 2.06737 0.00002 -0.00003 0.00018 0.00015 2.06751 A52 2.12076 0.00001 0.00008 -0.00004 0.00004 2.12080 A53 2.09505 -0.00003 -0.00004 -0.00014 -0.00018 2.09487 A54 1.92962 -0.00000 -0.00097 0.00151 0.00054 1.93016 A55 2.14353 -0.00000 0.00009 -0.00010 -0.00000 2.14353 A56 2.20999 0.00001 0.00087 -0.00139 -0.00051 2.20947 A57 1.92727 -0.00006 -0.00012 0.00009 -0.00003 1.92724 A58 2.10430 0.00007 0.00021 -0.00010 0.00011 2.10441 A59 2.25161 -0.00000 -0.00009 0.00000 -0.00008 2.25152 A60 2.06886 -0.00001 0.00007 -0.00015 -0.00008 2.06879 A61 2.08422 0.00004 -0.00006 0.00024 0.00018 2.08440 A62 2.13010 -0.00003 -0.00001 -0.00009 -0.00010 2.13000 A63 2.12438 0.00010 -0.00072 0.00158 0.00085 2.12524 A64 2.08907 -0.00008 0.00049 -0.00112 -0.00063 2.08845 A65 2.06973 -0.00002 0.00023 -0.00046 -0.00023 2.06950 A66 2.00452 -0.00049 -0.00197 0.00179 -0.00018 2.00434 A67 2.12244 0.00027 0.00085 -0.00056 0.00029 2.12273 A68 2.15621 0.00023 0.00112 -0.00124 -0.00012 2.15610 A69 2.11114 0.00002 -0.00014 0.00028 0.00014 2.11128 A70 2.10052 -0.00003 0.00009 -0.00032 -0.00023 2.10029 A71 2.07150 0.00001 0.00005 0.00005 0.00009 2.07159 A72 2.11139 -0.00004 -0.00002 -0.00014 -0.00016 2.11123 A73 2.07532 -0.00006 0.00025 -0.00077 -0.00052 2.07480 A74 2.09648 0.00010 -0.00023 0.00091 0.00068 2.09716 A75 2.09239 0.00009 -0.00021 0.00063 0.00042 2.09281 A76 2.09790 0.00002 -0.00018 0.00052 0.00034 2.09824 A77 2.09290 -0.00011 0.00039 -0.00115 -0.00076 2.09213 A78 2.09213 0.00011 -0.00035 0.00103 0.00068 2.09280 A79 2.09875 -0.00001 0.00001 0.00001 0.00001 2.09876 A80 2.09231 -0.00010 0.00034 -0.00103 -0.00069 2.09162 A81 2.08959 -0.00015 0.00049 -0.00134 -0.00086 2.08874 A82 2.09609 0.00006 -0.00023 0.00057 0.00034 2.09643 A83 2.09750 0.00010 -0.00026 0.00078 0.00052 2.09802 A84 3.14133 -0.00001 -0.00003 0.00004 0.00001 3.14134 A85 3.14126 -0.00001 -0.00003 -0.00060 -0.00063 3.14063 D1 0.00662 0.00000 0.00001 -0.00030 -0.00029 0.00633 D2 3.11246 0.00000 -0.00132 0.00243 0.00111 3.11357 D3 -0.00449 0.00003 0.00053 0.00026 0.00078 -0.00370 D4 3.13221 0.00001 0.00028 -0.00000 0.00028 3.13249 D5 -2.78973 -0.00025 -0.00091 -0.00199 -0.00290 -2.79263 D6 -0.71407 0.00005 0.00010 -0.00118 -0.00108 -0.71515 D7 1.41087 0.00013 -0.00022 -0.00059 -0.00080 1.41006 D8 3.11764 -0.00005 -0.00048 -0.00044 -0.00092 3.11672 D9 0.00077 -0.00012 -0.00112 -0.00273 -0.00384 -0.00307 D10 -0.99421 -0.00007 -0.00355 0.00423 0.00068 -0.99353 D11 1.09537 0.00003 -0.00313 0.00418 0.00105 1.09642 D12 -3.13187 -0.00004 -0.00355 0.00470 0.00115 -3.13072 D13 2.11673 0.00002 -0.00277 0.00707 0.00430 2.12103 D14 -2.07688 0.00012 -0.00235 0.00702 0.00467 -2.07221 D15 -0.02093 0.00005 -0.00277 0.00754 0.00477 -0.01616 D16 -0.00566 0.00011 0.00098 0.00265 0.00363 -0.00202 D17 -3.13808 0.00003 0.00091 -0.00003 0.00088 -3.13720 D18 -3.11921 0.00002 0.00026 0.00005 0.00031 -3.11891 D19 0.03155 -0.00006 0.00018 -0.00264 -0.00245 0.02910 D20 -0.00679 -0.00003 -0.00055 0.00025 -0.00030 -0.00709 D21 -3.11041 -0.00003 0.00087 -0.00267 -0.00180 -3.11222 D22 0.00328 0.00005 0.00099 -0.00005 0.00094 0.00422 D23 -3.13367 0.00002 0.00038 -0.00025 0.00013 -3.13355 D24 0.00437 0.00010 0.00093 0.00202 0.00295 0.00732 D25 -3.14081 0.00003 0.00044 0.00024 0.00068 -3.14013 D26 0.00772 -0.00004 -0.00037 -0.00132 -0.00169 0.00603 D27 3.13971 0.00004 -0.00030 0.00150 0.00119 3.14091 D28 -0.00765 -0.00003 -0.00037 -0.00050 -0.00087 -0.00852 D29 3.13761 0.00003 0.00013 0.00131 0.00144 3.13906 D30 -0.91772 0.00002 -0.00758 -0.00192 -0.00950 -0.92722 D31 1.25769 0.00004 -0.00619 -0.00391 -0.01011 1.24758 D32 -2.97866 0.00011 -0.00651 -0.00254 -0.00905 -2.98771 D33 -2.98396 -0.00014 -0.00887 -0.00199 -0.01086 -2.99483 D34 -0.80855 -0.00011 -0.00748 -0.00399 -0.01147 -0.82002 D35 1.23828 -0.00005 -0.00780 -0.00261 -0.01041 1.22787 D36 1.17729 -0.00014 -0.00820 -0.00242 -0.01062 1.16667 D37 -2.93048 -0.00011 -0.00681 -0.00442 -0.01123 -2.94171 D38 -0.88365 -0.00005 -0.00712 -0.00304 -0.01016 -0.89382 D39 1.14504 0.00010 0.00367 0.00159 0.00526 1.15030 D40 -0.94005 -0.00003 0.00362 0.00083 0.00446 -0.93560 D41 -3.04019 0.00003 0.00377 0.00100 0.00477 -3.03542 D42 -3.09253 0.00028 0.00522 0.00090 0.00612 -3.08641 D43 1.10557 0.00015 0.00516 0.00015 0.00531 1.11088 D44 -0.99457 0.00021 0.00531 0.00032 0.00563 -0.98894 D45 -0.98106 0.00004 0.00423 0.00076 0.00498 -0.97608 D46 -3.06615 -0.00009 0.00417 0.00000 0.00418 -3.06197 D47 1.11690 -0.00003 0.00432 0.00017 0.00449 1.12139 D48 -3.09299 -0.00023 -0.00694 -0.00196 -0.00889 -3.10188 D49 0.05244 -0.00016 -0.00748 0.00092 -0.00655 0.04589 D50 1.13252 -0.00006 -0.00725 -0.00033 -0.00758 1.12494 D51 -2.00524 0.00000 -0.00779 0.00254 -0.00524 -2.01048 D52 -0.98296 -0.00017 -0.00680 -0.00139 -0.00819 -0.99116 D53 2.16246 -0.00011 -0.00734 0.00148 -0.00585 2.15661 D54 1.12557 0.00009 0.00273 -0.00092 0.00181 1.12737 D55 -0.97995 0.00012 0.00260 -0.00022 0.00239 -0.97756 D56 -3.06626 0.00010 0.00287 -0.00101 0.00186 -3.06440 D57 -1.08323 -0.00008 0.00099 0.00103 0.00202 -1.08122 D58 3.09444 -0.00005 0.00087 0.00173 0.00260 3.09703 D59 1.00812 -0.00007 0.00113 0.00094 0.00207 1.01020 D60 -3.12336 -0.00002 0.00180 -0.00018 0.00162 -3.12174 D61 1.05431 0.00001 0.00168 0.00052 0.00220 1.05651 D62 -1.03200 -0.00001 0.00194 -0.00027 0.00168 -1.03032 D63 1.96297 0.00009 0.00137 -0.00084 0.00054 1.96351 D64 -1.21914 0.00010 -0.00015 0.00229 0.00214 -1.21700 D65 -2.12974 -0.00004 0.00267 -0.00346 -0.00078 -2.13052 D66 0.97133 -0.00004 0.00115 -0.00033 0.00082 0.97215 D67 -0.07333 -0.00003 0.00169 -0.00231 -0.00062 -0.07395 D68 3.02774 -0.00003 0.00017 0.00082 0.00098 3.02872 D69 -0.00052 -0.00007 -0.00033 0.00037 0.00004 -0.00048 D70 3.14134 0.00002 -0.00018 0.00108 0.00090 -3.14095 D71 3.13740 -0.00013 0.00018 -0.00238 -0.00220 3.13521 D72 -0.00392 -0.00004 0.00033 -0.00167 -0.00134 -0.00526 D73 -3.14151 -0.00002 0.00011 -0.00106 -0.00095 3.14073 D74 0.00778 -0.00005 -0.00044 -0.00058 -0.00103 0.00676 D75 0.00367 0.00004 -0.00039 0.00163 0.00124 0.00491 D76 -3.13023 0.00001 -0.00095 0.00211 0.00116 -3.12907 D77 -3.13990 0.00010 0.00011 0.00126 0.00137 -3.13853 D78 0.00220 0.00008 0.00015 0.00082 0.00096 0.00317 D79 0.00143 0.00001 -0.00004 0.00057 0.00053 0.00196 D80 -3.13965 -0.00001 0.00000 0.00012 0.00012 -3.13953 D81 -0.00102 -0.00001 0.00016 -0.00053 -0.00037 -0.00139 D82 -3.14103 -0.00002 -0.00006 -0.00040 -0.00046 -3.14149 D83 3.13275 0.00002 0.00073 -0.00102 -0.00029 3.13246 D84 -0.00727 0.00001 0.00051 -0.00089 -0.00038 -0.00765 D85 0.00180 -0.00005 -0.00096 -0.00018 -0.00114 0.00067 D86 -3.13436 -0.00003 -0.00069 0.00011 -0.00058 -3.13494 D87 3.13835 -0.00001 -0.00029 0.00003 -0.00026 3.13809 D88 0.00218 0.00000 -0.00002 0.00032 0.00030 0.00248 D89 -3.05125 -0.00001 0.00108 -0.00251 -0.00143 -3.05268 D90 0.09071 -0.00000 0.00128 -0.00263 -0.00135 0.08936 D91 0.09559 -0.00004 0.00039 -0.00273 -0.00235 0.09325 D92 -3.04564 -0.00004 0.00058 -0.00285 -0.00226 -3.04790 D93 3.14157 0.00001 0.00022 -0.00018 0.00003 -3.14159 D94 0.00152 0.00002 -0.00022 0.00066 0.00044 0.00197 D95 -0.00055 0.00003 0.00018 0.00027 0.00044 -0.00010 D96 -3.14059 0.00004 -0.00026 0.00111 0.00085 -3.13974 D97 3.14144 -0.00001 -0.00028 0.00017 -0.00011 3.14134 D98 -0.00171 -0.00002 0.00016 -0.00068 -0.00052 -0.00223 D99 -0.00170 0.00000 -0.00006 0.00005 -0.00002 -0.00172 D100 3.13832 -0.00001 0.00038 -0.00081 -0.00043 3.13789 D101 -3.13687 0.00000 0.00014 -0.00009 0.00005 -3.13682 D102 0.01135 0.00000 0.00004 0.00003 0.00006 0.01141 D103 0.00436 -0.00000 -0.00006 0.00002 -0.00003 0.00433 D104 -3.13060 -0.00000 -0.00016 0.00014 -0.00002 -3.13062 D105 3.13789 -0.00000 -0.00011 0.00001 -0.00010 3.13779 D106 -0.00166 -0.00000 -0.00005 -0.00009 -0.00013 -0.00179 D107 -0.00335 0.00000 0.00008 -0.00010 -0.00002 -0.00337 D108 3.14028 0.00000 0.00014 -0.00020 -0.00005 3.14023 D109 -0.00245 0.00000 -0.00000 0.00006 0.00006 -0.00239 D110 -3.14068 -0.00000 -0.00007 0.00009 0.00002 -3.14066 D111 3.13262 0.00000 0.00010 -0.00006 0.00004 3.13266 D112 -0.00560 0.00000 0.00003 -0.00002 0.00001 -0.00560 D113 0.00045 0.00000 -0.00005 0.00010 0.00005 0.00050 D114 -3.13993 0.00000 0.00008 -0.00012 -0.00004 -3.13997 D115 3.13997 -0.00000 -0.00011 0.00019 0.00008 3.14006 D116 -0.00040 -0.00000 0.00001 -0.00002 -0.00001 -0.00041 D117 -0.00053 -0.00000 0.00003 -0.00006 -0.00003 -0.00056 D118 -3.14092 -0.00000 -0.00014 0.00014 0.00000 -3.14092 D119 3.13770 0.00000 0.00010 -0.00009 0.00001 3.13771 D120 -0.00269 0.00000 -0.00007 0.00011 0.00004 -0.00265 D121 0.00153 -0.00000 -0.00001 -0.00002 -0.00002 0.00151 D122 -3.14127 0.00000 0.00016 -0.00022 -0.00005 -3.14132 D123 -3.14127 -0.00000 -0.00013 0.00020 0.00006 -3.14121 D124 -0.00088 0.00000 0.00004 -0.00000 0.00003 -0.00085 Item Value Threshold Converged? Maximum Force 0.000533 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.058581 0.000006 NO RMS Displacement 0.014748 0.000004 NO Predicted change in Energy=-1.215041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763873 -1.776583 2.580763 2 9 0 -3.580266 -1.124930 1.747887 3 9 0 -7.045268 -1.129229 -1.423432 4 8 0 -0.877201 0.264921 -1.278500 5 7 0 -2.117180 2.066394 0.705890 6 7 0 1.549788 -1.023529 0.246285 7 7 0 -1.789026 2.770704 -0.413468 8 7 0 -3.451519 3.814443 0.713410 9 7 0 8.657447 1.012299 -1.661011 10 6 0 -1.570900 -0.219595 -0.143791 11 6 0 -0.894380 -1.577327 0.268237 12 6 0 -1.438921 0.812374 1.012581 13 6 0 -3.055548 -0.467604 -0.479848 14 6 0 -0.820198 -2.552370 -0.921070 15 6 0 0.478905 -1.403161 0.877414 16 6 0 -3.987222 -0.904055 0.467186 17 6 0 -3.541399 -0.268371 -1.778210 18 6 0 2.664757 -0.993455 1.067166 19 6 0 -5.326509 -1.133656 0.185047 20 6 0 -4.877910 -0.484909 -2.113762 21 6 0 -3.108030 2.705589 1.357760 22 6 0 2.425888 -1.370236 2.367696 23 6 0 -5.748434 -0.914042 -1.120531 24 6 0 3.958381 -0.572084 0.499561 25 6 0 -2.621254 3.803161 -0.362348 26 6 0 5.147598 -0.620187 1.250185 27 6 0 4.018217 -0.107198 -0.826413 28 6 0 6.355567 -0.214070 0.700977 29 6 0 5.221541 0.300761 -1.386926 30 6 0 6.401719 0.251164 -0.625536 31 6 0 7.645735 0.670494 -1.196884 32 1 0 -1.535404 -2.014406 1.038395 33 1 0 -0.379950 1.026246 1.170216 34 1 0 -1.868868 0.428183 1.936553 35 1 0 -0.170079 -2.153770 -1.700857 36 1 0 -1.813420 -2.723007 -1.343377 37 1 0 -0.418741 -3.513751 -0.589615 38 1 0 -1.059285 1.223650 -1.347483 39 1 0 -2.841884 0.058283 -2.537845 40 1 0 -6.008925 -1.469973 0.955777 41 1 0 -5.241445 -0.327134 -3.122492 42 1 0 -3.534713 2.338013 2.280122 43 1 0 3.115665 -1.426301 3.196623 44 1 0 -2.620546 4.570109 -1.124339 45 1 0 5.136097 -0.983325 2.271919 46 1 0 3.105849 -0.069320 -1.409170 47 1 0 7.264889 -0.257072 1.290146 48 1 0 5.254107 0.658676 -2.410105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.471004 0.000000 3 F 8.799734 4.697183 0.000000 4 O 4.664201 4.289204 6.325324 0.000000 5 N 5.155976 3.662093 6.247565 2.953075 0.000000 6 N 2.575760 5.346265 8.756376 3.142506 4.817210 7 N 6.013362 4.801662 6.622506 2.803329 1.362607 8 N 7.246800 5.048180 6.474645 4.816008 2.199135 9 N 9.385042 12.882157 15.849853 9.571541 11.081784 10 C 3.911339 2.904416 5.695052 1.415464 2.499225 11 C 2.852592 3.099680 6.394995 2.405528 3.868266 12 C 3.743553 2.979795 6.413665 2.421628 1.458308 13 C 5.066432 2.381221 4.152826 2.433030 2.950873 14 C 3.920964 4.096205 6.405403 2.840446 5.065781 15 C 1.766931 4.160770 7.872872 3.044583 4.336691 16 C 5.272704 1.361834 3.602331 3.753153 3.518182 17 C 6.309573 3.628851 3.625471 2.762619 3.694628 18 C 2.552964 6.283390 10.025273 4.430702 5.688595 19 C 6.576135 2.343482 2.354009 4.888183 4.561950 20 C 7.452295 4.123814 2.364137 4.155188 4.699065 21 C 6.047911 3.879185 6.159765 4.228868 1.347326 22 C 1.724184 6.043031 10.204584 5.184484 5.933927 23 C 7.540139 3.601840 1.349012 5.014362 5.040319 24 C 3.998387 7.661276 11.184302 5.219667 6.626958 25 C 7.159227 5.445996 6.710162 4.049716 2.100377 26 C 4.724906 8.756602 12.492931 6.593623 7.764727 27 C 4.998644 8.087011 11.126620 4.930311 6.686969 28 C 6.102629 10.032271 13.599007 7.514032 8.774280 29 C 6.318917 9.451532 12.349932 6.099811 7.832891 30 C 6.795397 10.352140 13.541181 7.308161 8.811322 31 C 8.223066 11.743863 14.802563 8.532970 10.044083 32 H 2.778873 2.340087 6.099404 3.316107 4.135450 33 H 3.339734 3.899139 7.469910 2.612103 2.077372 34 H 3.493897 2.318758 6.364759 3.368474 2.063959 35 H 4.398500 4.957997 6.956643 2.555088 5.233872 36 H 4.789262 3.902756 5.469805 3.131841 5.218249 37 H 3.803632 4.600611 7.091689 3.868218 5.975035 38 H 5.268436 4.631683 6.432247 0.978302 2.458800 39 H 6.524443 4.506962 4.507831 2.342783 3.883236 40 H 6.971756 2.577766 2.617394 5.859731 5.264409 41 H 8.407845 5.207359 2.604600 4.774669 5.490583 42 H 5.958030 3.503901 6.169447 4.901415 2.135740 43 H 2.456198 6.857489 11.165918 6.231367 6.766486 44 H 8.090894 6.450132 7.221501 4.647328 3.141927 45 H 4.454322 8.733249 12.730379 7.093894 8.022672 46 H 4.931446 7.468966 10.206311 3.999184 6.026175 47 H 6.799840 10.889449 14.591257 8.553599 9.683134 48 H 7.141529 9.925537 12.467748 6.247279 8.125698 6 7 8 9 10 6 N 0.000000 7 N 5.096975 0.000000 8 N 6.974041 2.263433 0.000000 9 N 7.635522 10.666637 12.653733 0.000000 10 C 3.246100 3.010348 4.532658 10.413386 0.000000 11 C 2.506218 4.491156 5.984006 10.082934 1.571904 12 C 3.590283 2.447702 3.626634 10.446278 1.555498 13 C 4.695257 3.477805 4.462801 11.865054 1.542278 14 C 3.052361 5.434280 7.080373 10.152839 2.570905 15 C 1.299706 4.922503 6.534411 8.897561 2.577865 16 C 5.542702 4.371667 4.755190 12.964925 2.584645 17 C 5.530735 3.764215 4.783892 12.266446 2.560580 18 C 1.384885 6.016423 7.787802 6.883192 4.472815 19 C 6.877451 5.302456 5.317748 14.267588 3.879206 20 C 6.868423 4.799086 5.339655 13.625436 3.858431 21 C 6.069346 2.209357 1.327678 12.264039 3.629618 22 C 2.321237 6.530525 8.010086 7.793541 4.858586 23 C 7.425915 5.454742 5.567561 14.544151 4.346040 24 C 2.463589 6.711225 8.613592 5.409211 5.577733 25 C 6.408195 1.327096 1.358942 11.691216 4.163361 26 C 3.756959 7.898268 9.690144 4.843461 6.873272 27 C 2.843147 6.494376 8.575972 4.844820 5.631770 28 C 4.894638 8.745585 10.602265 3.518753 7.971358 29 C 4.231181 7.496419 9.590587 3.519497 6.924841 30 C 5.091773 8.572127 10.562957 2.596121 8.001022 31 C 6.489454 9.697388 11.691137 1.164391 9.319207 32 H 3.335819 5.006946 6.144314 10.970048 2.149458 33 H 2.962957 2.745302 4.173399 9.470511 2.167279 34 H 4.080647 3.319093 3.932890 11.139432 2.199143 35 H 2.833151 5.341236 7.226071 9.378208 2.850927 36 H 4.089794 5.571910 7.046417 11.121711 2.786555 37 H 3.282535 6.434523 8.037291 10.198540 3.518194 38 H 3.794361 1.948919 4.084394 9.724086 1.947712 39 H 5.311165 3.602599 5.005103 11.572104 2.724722 40 H 7.605053 6.137240 5.875723 15.103368 4.740101 41 H 7.612783 5.371648 5.922047 14.039558 4.728331 42 H 6.425621 3.238838 2.154380 12.881724 4.034015 43 H 3.364326 7.396188 8.761259 7.762391 5.880340 44 H 7.110491 2.105854 2.153803 11.838039 5.000450 45 H 4.119032 8.322341 9.959653 5.643613 7.169571 46 H 2.464218 5.746039 7.911261 5.661587 4.847241 47 H 5.859991 9.697583 11.478296 3.501407 8.951467 48 H 4.858827 7.619248 9.772571 3.502701 7.244878 11 12 13 14 15 11 C 0.000000 12 C 2.561492 0.000000 13 C 2.542000 2.545421 0.000000 14 C 1.539696 3.929799 3.088319 0.000000 15 C 1.512396 2.933414 3.899972 2.498579 0.000000 16 C 3.171521 3.120484 1.398349 3.830697 4.512614 17 C 3.592773 3.657449 1.400531 3.654624 4.950044 18 C 3.694137 4.483768 5.949089 4.304441 2.231998 19 C 4.455057 4.425515 2.458247 4.852122 5.852763 20 C 4.768208 4.825309 2.447648 4.707647 6.203692 21 C 4.942739 2.547417 3.667248 6.170362 5.475277 22 C 3.933801 4.640784 6.242547 4.769748 2.452094 23 C 5.092197 5.109068 2.803822 5.197251 6.558260 24 C 4.961180 5.595604 7.082750 5.364191 3.597251 25 C 5.685893 3.497592 4.294398 6.629385 6.184964 26 C 6.195630 6.744696 8.384980 6.637941 4.748547 27 C 5.243390 5.831626 7.091413 5.422000 4.136336 28 C 7.389686 7.867956 9.488293 7.719474 5.998352 29 C 6.608424 7.097968 8.362020 6.697760 5.524779 30 C 7.574646 8.029572 9.485660 7.752627 6.330512 31 C 8.951694 9.350553 10.785493 9.062833 7.743785 32 H 1.093203 2.828543 2.647356 2.154165 2.111156 33 H 2.802998 1.091793 3.480392 4.168188 2.593334 34 H 2.784775 1.089119 2.837188 4.260212 3.160321 35 H 2.175829 4.215532 3.558082 1.090690 2.762622 36 H 2.180485 4.264938 2.715769 1.092680 3.453790 37 H 2.170686 4.724738 4.030361 1.093291 2.722597 38 H 3.237780 2.425526 2.756482 3.807534 3.770455 39 H 3.787095 3.891334 2.134844 3.676504 4.982715 40 H 5.161667 5.108548 3.433395 5.622902 6.488647 41 H 5.653052 5.732058 3.432410 5.417135 7.062541 42 H 5.133121 2.885581 3.964659 6.444538 5.663312 43 H 4.967768 5.525031 7.247028 5.806414 3.511662 44 H 6.535280 4.481432 5.097367 7.349304 7.020937 45 H 6.382337 6.931185 8.656860 6.937905 4.879584 46 H 4.592342 5.224672 6.243803 4.670933 3.729401 47 H 8.328328 8.773658 10.473234 8.690599 6.894451 48 H 7.069449 7.518978 8.604926 7.030307 6.153170 16 17 18 19 20 16 C 0.000000 17 C 2.375849 0.000000 18 C 6.679580 6.865733 0.000000 19 C 1.387807 2.791006 8.041028 0.000000 20 C 2.762301 1.394900 8.201753 2.430358 0.000000 21 C 3.820423 4.343564 6.862393 4.586579 5.036190 22 C 6.705016 7.349228 1.374918 8.057269 8.614681 23 C 2.371248 2.391743 8.693337 1.389528 1.388695 24 C 7.952601 7.843927 1.474175 9.307173 9.215047 25 C 4.971105 4.407800 7.279626 5.655989 5.152425 26 C 9.172710 9.208345 2.517404 10.540640 10.575692 27 C 8.148339 7.621003 2.490571 9.455187 8.996722 28 C 10.368414 10.202904 3.789936 11.729566 11.583916 29 C 9.470514 8.790116 3.772891 10.760577 10.156008 30 C 10.509932 10.023182 4.287097 11.837487 11.401169 31 C 11.856391 11.241502 5.718810 13.169806 12.610206 32 H 2.751466 3.873747 4.322560 3.984519 4.842293 33 H 4.151232 4.512650 3.655140 5.486728 5.770594 34 H 2.901951 4.133039 4.830180 4.178803 5.127682 35 H 4.564294 3.863485 4.128508 5.584446 5.011913 36 H 3.363352 3.033187 5.371791 4.147759 3.872167 37 H 4.545481 4.657923 4.313325 5.509187 5.601884 38 H 4.048823 2.927890 4.961308 5.110258 4.253029 39 H 3.356801 1.083084 6.665235 3.874045 2.149490 40 H 2.155520 3.873915 8.687476 1.082970 3.416375 41 H 3.845998 2.168110 8.972471 3.405515 1.083783 42 H 3.741992 4.823209 7.141664 4.433098 5.392521 43 H 7.627160 8.390844 2.219292 8.968028 9.642803 44 H 5.862357 4.968542 7.980624 6.447454 5.623864 45 H 9.300445 9.602793 2.749373 10.669759 10.943626 46 H 7.384385 6.660460 2.679706 8.647485 8.025558 47 H 11.300702 11.233468 4.664032 12.670160 12.612933 48 H 9.804238 8.866771 4.639578 11.040684 10.200656 21 22 23 24 25 21 C 0.000000 22 C 6.946695 0.000000 23 C 5.120096 8.899179 0.000000 24 C 7.836696 2.544702 9.847025 0.000000 25 C 2.097710 7.725984 5.710175 7.948412 0.000000 26 C 8.900997 3.036299 11.154827 1.407120 9.084126 27 C 7.966541 3.785909 9.804334 1.406381 7.719381 28 C 9.925494 4.422335 12.260289 2.432127 9.892023 29 C 9.093858 4.970422 11.040248 2.432337 8.650203 30 C 10.019630 5.234081 12.215930 2.813091 9.700516 31 C 11.238829 6.642109 13.487785 4.244821 10.766667 32 H 4.985328 4.227746 4.860183 5.705463 6.081549 33 H 3.209016 3.879408 6.150843 4.671782 3.883743 34 H 2.656521 4.676015 5.118434 6.084595 4.152290 35 H 6.449811 4.889386 5.743845 4.938395 6.579125 36 H 6.200145 5.794289 4.336628 6.429353 6.648750 37 H 7.050158 4.629498 5.953653 5.385063 7.644600 38 H 3.702950 5.716400 5.158425 5.640320 3.172399 39 H 4.717499 7.338557 3.376719 7.474410 4.336540 40 H 5.100205 8.552750 2.165172 10.018060 6.404663 41 H 5.815627 9.487793 2.146939 9.890200 5.616326 42 H 1.080705 7.020509 5.200083 8.233196 3.156535 43 H 7.693394 1.079841 9.872816 2.951948 8.539660 44 H 3.142434 8.540990 6.313447 8.506555 1.081129 45 H 9.077962 2.739362 11.401164 2.167345 9.488219 46 H 7.346313 4.052091 8.899168 2.150078 6.992257 47 H 10.787928 5.080963 13.251021 3.414272 10.814438 48 H 9.397446 5.911234 11.188939 3.414650 8.723669 26 27 28 29 30 26 C 0.000000 27 C 2.418867 0.000000 28 C 1.387714 2.794199 0.000000 29 C 2.794273 1.388739 2.431132 0.000000 30 C 2.418760 2.418648 1.406488 1.405345 0.000000 31 C 3.727558 3.728396 2.459443 2.459579 1.431730 32 H 6.830170 6.160979 8.100771 7.543109 8.420178 33 H 5.768095 4.961360 6.864820 6.200162 7.058081 34 H 7.127480 6.525211 8.341490 7.831708 8.660152 35 H 6.272018 4.742882 7.219092 5.932355 7.080152 36 H 7.720375 6.412308 8.786723 7.657399 8.766385 37 H 6.537714 5.598863 7.644918 6.855581 7.790671 38 H 6.976605 5.274817 7.825807 6.348391 7.558672 39 H 8.867994 7.072295 9.754857 8.148757 9.441309 40 H 11.192713 10.275063 12.430723 11.608063 12.628814 41 H 11.275566 9.542624 12.211567 10.624524 11.921933 42 H 9.230073 8.525044 10.335592 9.709255 10.560799 43 H 2.926976 4.328908 4.265526 5.331639 5.312338 44 H 9.639585 8.126447 10.333961 8.932784 10.015157 45 H 1.084409 3.408360 2.132304 3.878572 3.394261 46 H 3.397699 1.083261 3.877414 2.147932 3.402874 47 H 2.148575 3.878553 1.084361 3.413673 2.161760 48 H 3.878731 2.149899 3.413756 1.084463 2.160502 31 32 33 34 35 31 C 0.000000 32 H 9.823364 0.000000 33 H 8.375042 3.255460 0.000000 34 H 10.020219 2.623761 1.778153 0.000000 35 H 8.325707 3.063827 4.289477 4.773166 0.000000 36 H 10.050518 2.500449 4.736020 4.548737 1.775499 37 H 9.105627 2.478989 4.869300 4.901349 1.773765 38 H 8.723877 4.050199 2.615201 3.474634 3.510345 39 H 10.590709 4.335022 4.554974 4.593890 3.568230 40 H 13.988041 4.507285 6.161368 4.658861 6.451156 41 H 13.068382 5.821907 6.625188 6.126884 5.574621 42 H 11.826775 4.947997 3.592375 2.557447 6.880776 43 H 6.649886 5.161033 4.726588 5.465570 5.942275 44 H 10.982203 7.015040 4.779562 5.204770 7.179673 45 H 4.589771 6.862480 5.973181 7.153625 6.731151 46 H 4.604666 5.595995 4.472616 6.015744 3.893804 47 H 2.681556 8.977571 7.752732 9.182207 8.235431 48 H 2.681777 8.070624 6.685536 8.347654 6.150989 36 37 38 39 40 36 H 0.000000 37 H 1.771600 0.000000 38 H 4.018064 4.840210 0.000000 39 H 3.196883 4.735678 2.439815 0.000000 40 H 4.945550 6.149425 6.087655 4.956926 0.000000 41 H 4.544976 6.310980 4.800629 2.499650 4.304345 42 H 6.458058 7.224113 4.530902 5.374941 4.730367 43 H 6.825608 5.584359 6.715754 8.401220 9.395821 44 H 7.340910 8.395395 3.699475 4.733240 7.231222 45 H 8.024503 6.741487 7.506902 9.373737 11.233012 46 H 5.589775 4.995849 4.361642 6.055222 9.520184 47 H 9.768930 8.554393 8.856721 10.812023 13.333307 48 H 7.907188 7.273550 6.427074 8.119227 11.946388 41 42 43 44 45 41 H 0.000000 42 H 6.261324 0.000000 43 H 10.534736 7.696594 0.000000 44 H 5.902941 4.172327 9.355841 0.000000 45 H 11.714249 9.285165 2.265711 10.126238 0.000000 46 H 8.525213 7.968889 4.801543 7.375435 4.302061 47 H 13.262152 11.151051 4.713577 11.262915 2.454196 48 H 10.565790 10.102562 6.352594 8.886094 4.963007 46 47 48 46 H 0.000000 47 H 4.961771 0.000000 48 H 2.479286 4.309722 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689693 0.0621916 0.0589833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0955816733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000940 -0.000915 -0.002020 Rot= 1.000000 -0.000025 0.000060 -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 3.77D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2143 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3322 2894. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44203368 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026312 0.000009115 -0.000085638 2 9 -0.000019423 0.000016637 0.000034026 3 9 0.000065345 0.000025139 0.000020052 4 8 -0.000028669 0.000193245 -0.000007358 5 7 0.000021410 -0.000036555 0.000128215 6 7 -0.000067479 -0.000082522 0.000091869 7 7 -0.000332122 0.000025089 -0.000087391 8 7 0.000330177 -0.000271211 -0.000093226 9 7 -0.000004699 -0.000019103 0.000001840 10 6 0.000006467 0.000055903 0.000008861 11 6 0.000012939 -0.000096400 0.000026773 12 6 0.000046628 0.000038860 0.000120731 13 6 -0.000043344 -0.000002908 -0.000056720 14 6 -0.000005134 -0.000116206 -0.000081789 15 6 -0.000104586 0.000072295 0.000052896 16 6 -0.000083933 -0.000014719 0.000016262 17 6 -0.000056267 0.000047775 -0.000039031 18 6 -0.000012845 -0.000016991 0.000100439 19 6 0.000093008 0.000011770 0.000085666 20 6 0.000017962 -0.000000582 0.000018678 21 6 -0.000176493 -0.000253255 0.000330937 22 6 0.000111662 0.000020011 -0.000007258 23 6 -0.000076332 -0.000026191 -0.000085789 24 6 0.000085223 -0.000037865 0.000083190 25 6 0.000177324 0.000446980 -0.000332040 26 6 0.000061356 0.000019197 0.000024197 27 6 0.000051957 0.000084123 -0.000235538 28 6 -0.000052703 -0.000056439 0.000110344 29 6 -0.000065735 -0.000013699 -0.000002022 30 6 -0.000004924 0.000006691 -0.000072972 31 6 -0.000052102 0.000026786 0.000017889 32 1 0.000053614 0.000005028 -0.000024808 33 1 0.000004973 0.000014211 0.000036042 34 1 -0.000023921 -0.000012430 -0.000039016 35 1 -0.000006765 -0.000004895 0.000016639 36 1 0.000048559 -0.000027947 0.000001855 37 1 -0.000011197 0.000010189 -0.000019629 38 1 -0.000039818 -0.000018834 -0.000062620 39 1 0.000001044 0.000019346 0.000019365 40 1 -0.000016536 -0.000008592 0.000003639 41 1 -0.000015127 0.000003333 -0.000019321 42 1 -0.000009299 -0.000059085 0.000013065 43 1 0.000047737 -0.000013740 0.000003750 44 1 0.000010066 0.000018170 -0.000046336 45 1 -0.000002124 0.000004106 0.000022866 46 1 0.000051348 0.000012912 0.000014549 47 1 0.000003766 -0.000010874 0.000032000 48 1 -0.000017299 0.000014132 -0.000038131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446980 RMS 0.000092962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420715 RMS 0.000071598 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= -9.31D-06 DEPred=-1.22D-05 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 6.1095D-01 1.2563D-01 Trust test= 7.66D-01 RLast= 4.19D-02 DXMaxT set to 3.63D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00336 0.00604 0.00688 0.00735 Eigenvalues --- 0.00945 0.01088 0.01167 0.01452 0.01566 Eigenvalues --- 0.01590 0.01646 0.01658 0.01685 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 0.02415 0.02449 Eigenvalues --- 0.02497 0.02662 0.02929 0.03777 0.04745 Eigenvalues --- 0.04902 0.05095 0.05469 0.05512 0.05600 Eigenvalues --- 0.05789 0.06576 0.07582 0.09322 0.12847 Eigenvalues --- 0.14453 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16046 0.16144 0.17010 Eigenvalues --- 0.17295 0.18880 0.19011 0.21850 0.22251 Eigenvalues --- 0.22538 0.22807 0.23157 0.23535 0.23709 Eigenvalues --- 0.24091 0.24457 0.24657 0.24865 0.24965 Eigenvalues --- 0.24992 0.25000 0.25000 0.25028 0.25324 Eigenvalues --- 0.25520 0.26834 0.27646 0.28395 0.28754 Eigenvalues --- 0.29981 0.31065 0.31828 0.33223 0.34419 Eigenvalues --- 0.34506 0.34544 0.34628 0.34845 0.35040 Eigenvalues --- 0.35296 0.35348 0.35435 0.35439 0.35530 Eigenvalues --- 0.35600 0.35627 0.35659 0.35863 0.35978 Eigenvalues --- 0.36136 0.38433 0.40572 0.41119 0.41779 Eigenvalues --- 0.42330 0.42375 0.43039 0.44641 0.45209 Eigenvalues --- 0.45729 0.46110 0.46502 0.46759 0.46979 Eigenvalues --- 0.47061 0.47558 0.47813 0.48449 0.50909 Eigenvalues --- 0.51412 0.52242 0.53711 0.54517 0.59160 Eigenvalues --- 0.60866 0.64396 1.25043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.10936044D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87559 0.29139 0.00096 -0.11792 -0.00440 RFO-DIIS coefs: -0.04562 Iteration 1 RMS(Cart)= 0.00552140 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33902 -0.00000 -0.00032 0.00012 -0.00020 3.33882 R2 3.25824 0.00006 -0.00028 0.00039 0.00012 3.25835 R3 2.57349 0.00002 -0.00022 0.00021 -0.00001 2.57349 R4 2.54926 -0.00007 0.00037 -0.00038 -0.00002 2.54925 R5 2.67484 0.00008 0.00025 -0.00009 0.00016 2.67500 R6 1.84872 -0.00001 0.00001 0.00003 0.00004 1.84876 R7 2.57495 0.00029 -0.00016 0.00051 0.00034 2.57530 R8 2.75580 -0.00009 0.00010 -0.00007 0.00003 2.75584 R9 2.54608 -0.00012 -0.00012 -0.00007 -0.00019 2.54589 R10 2.45609 -0.00001 0.00025 -0.00024 0.00001 2.45610 R11 2.61705 0.00011 -0.00000 0.00004 0.00004 2.61709 R12 2.50785 -0.00010 -0.00001 -0.00007 -0.00007 2.50778 R13 2.50895 0.00015 0.00012 0.00006 0.00018 2.50912 R14 2.56803 0.00010 0.00008 -0.00007 0.00001 2.56804 R15 2.20038 -0.00001 0.00006 -0.00009 -0.00004 2.20034 R16 2.97047 0.00027 -0.00055 0.00102 0.00047 2.97093 R17 2.93947 -0.00005 -0.00024 0.00015 -0.00008 2.93938 R18 2.91448 0.00012 0.00006 -0.00001 0.00004 2.91452 R19 2.90960 0.00015 -0.00000 0.00021 0.00021 2.90981 R20 2.85801 0.00011 -0.00005 0.00026 0.00021 2.85823 R21 2.06585 -0.00005 -0.00004 0.00004 0.00000 2.06586 R22 2.06319 0.00001 0.00003 -0.00002 0.00002 2.06321 R23 2.05814 -0.00002 -0.00004 0.00007 0.00002 2.05816 R24 2.64250 0.00008 0.00011 -0.00002 0.00009 2.64259 R25 2.64662 0.00004 -0.00001 -0.00004 -0.00005 2.64657 R26 2.06111 -0.00002 0.00009 -0.00016 -0.00006 2.06104 R27 2.06487 -0.00004 -0.00005 0.00003 -0.00002 2.06484 R28 2.06602 -0.00002 -0.00000 -0.00000 -0.00000 2.06601 R29 2.62258 -0.00006 0.00007 -0.00011 -0.00005 2.62253 R30 2.63598 -0.00001 0.00006 -0.00002 0.00004 2.63602 R31 2.04673 -0.00001 -0.00002 0.00003 0.00001 2.04674 R32 2.59822 -0.00008 0.00008 -0.00013 -0.00006 2.59816 R33 2.78579 0.00006 -0.00006 0.00014 0.00008 2.78587 R34 2.62583 0.00007 -0.00010 0.00016 0.00005 2.62588 R35 2.04652 0.00002 -0.00001 0.00002 0.00001 2.04653 R36 2.62425 -0.00000 -0.00007 0.00002 -0.00005 2.62421 R37 2.04805 0.00002 -0.00002 0.00004 0.00001 2.04807 R38 2.04224 0.00003 -0.00006 0.00013 0.00007 2.04231 R39 2.04060 0.00004 -0.00002 0.00006 0.00004 2.04064 R40 2.65907 0.00001 0.00011 -0.00014 -0.00003 2.65904 R41 2.65767 0.00020 -0.00007 0.00020 0.00013 2.65781 R42 2.04304 0.00005 -0.00005 0.00014 0.00009 2.04313 R43 2.62240 -0.00010 0.00005 -0.00015 -0.00010 2.62230 R44 2.04924 0.00002 -0.00008 0.00015 0.00007 2.04930 R45 2.62434 -0.00010 0.00005 -0.00010 -0.00005 2.62428 R46 2.04707 -0.00005 0.00001 -0.00005 -0.00004 2.04702 R47 2.65788 0.00012 0.00000 0.00008 0.00008 2.65796 R48 2.04914 0.00002 -0.00004 0.00007 0.00004 2.04918 R49 2.65572 0.00003 0.00004 -0.00005 -0.00001 2.65570 R50 2.04934 0.00004 -0.00005 0.00010 0.00005 2.04939 R51 2.70558 -0.00006 -0.00006 0.00006 0.00000 2.70558 A1 1.55732 0.00011 0.00003 0.00023 0.00026 1.55759 A2 1.87629 0.00005 -0.00052 0.00075 0.00023 1.87652 A3 2.10044 -0.00001 -0.00018 0.00042 0.00024 2.10069 A4 1.90641 0.00005 0.00027 -0.00030 -0.00003 1.90637 A5 2.27608 -0.00004 -0.00011 -0.00010 -0.00020 2.27588 A6 1.96261 0.00009 -0.00029 0.00051 0.00022 1.96283 A7 1.79206 0.00021 -0.00058 0.00123 0.00065 1.79271 A8 1.79178 0.00042 -0.00070 0.00173 0.00103 1.79281 A9 1.87011 0.00009 -0.00031 0.00081 0.00050 1.87061 A10 1.90422 -0.00002 -0.00037 0.00029 -0.00008 1.90413 A11 1.93065 -0.00005 0.00020 -0.00035 -0.00015 1.93050 A12 1.91948 -0.00007 -0.00033 0.00035 0.00002 1.91950 A13 1.90977 0.00007 0.00062 -0.00048 0.00015 1.90992 A14 1.92874 -0.00001 0.00017 -0.00057 -0.00040 1.92834 A15 1.94470 0.00010 0.00034 -0.00001 0.00034 1.94504 A16 1.97894 -0.00001 -0.00038 0.00066 0.00028 1.97922 A17 1.85213 -0.00003 0.00001 -0.00009 -0.00008 1.85206 A18 1.91804 -0.00003 -0.00006 0.00015 0.00008 1.91812 A19 1.89572 -0.00001 0.00004 -0.00021 -0.00017 1.89555 A20 1.86995 -0.00002 0.00006 -0.00059 -0.00053 1.86943 A21 1.95486 -0.00014 -0.00042 0.00031 -0.00011 1.95475 A22 1.88918 0.00001 0.00001 0.00001 0.00001 1.88919 A23 1.87355 0.00007 0.00006 -0.00013 -0.00007 1.87348 A24 1.89610 0.00005 0.00017 -0.00001 0.00017 1.89626 A25 1.94245 0.00002 0.00026 -0.00038 -0.00012 1.94233 A26 1.90658 -0.00001 -0.00009 0.00021 0.00012 1.90670 A27 2.14598 -0.00002 -0.00003 -0.00017 -0.00021 2.14578 A28 2.10955 0.00003 0.00007 0.00006 0.00013 2.10968 A29 2.02764 -0.00001 -0.00003 0.00011 0.00008 2.02772 A30 1.92787 -0.00001 0.00042 -0.00057 -0.00015 1.92772 A31 1.93225 0.00005 0.00003 0.00013 0.00016 1.93241 A32 1.91811 0.00001 -0.00011 0.00016 0.00005 1.91817 A33 1.89923 -0.00001 -0.00011 0.00013 0.00002 1.89925 A34 1.89573 -0.00000 -0.00018 0.00017 -0.00002 1.89571 A35 1.88981 -0.00003 -0.00006 -0.00001 -0.00007 1.88974 A36 1.97901 -0.00014 0.00017 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2.14353 0.00010 -0.00003 0.00024 0.00021 2.14374 A56 2.20947 0.00018 -0.00022 0.00060 0.00038 2.20985 A57 1.92724 -0.00007 0.00001 -0.00023 -0.00022 1.92702 A58 2.10441 0.00007 -0.00017 0.00037 0.00021 2.10462 A59 2.25152 0.00001 0.00016 -0.00014 0.00002 2.25154 A60 2.06879 -0.00001 -0.00007 0.00002 -0.00005 2.06873 A61 2.08440 -0.00000 -0.00009 0.00010 0.00000 2.08440 A62 2.13000 0.00001 0.00016 -0.00011 0.00005 2.13005 A63 2.12524 -0.00014 0.00002 -0.00019 -0.00017 2.12507 A64 2.08845 0.00009 0.00006 0.00006 0.00012 2.08857 A65 2.06950 0.00004 -0.00007 0.00012 0.00005 2.06955 A66 2.00434 -0.00039 0.00076 -0.00181 -0.00105 2.00329 A67 2.12273 0.00017 -0.00039 0.00086 0.00047 2.12320 A68 2.15610 0.00022 -0.00037 0.00096 0.00059 2.15668 A69 2.11128 -0.00003 0.00003 -0.00007 -0.00004 2.11124 A70 2.10029 0.00001 0.00007 -0.00007 0.00001 2.10030 A71 2.07159 0.00001 -0.00010 0.00013 0.00003 2.07162 A72 2.11123 -0.00002 0.00013 -0.00018 -0.00004 2.11119 A73 2.07480 0.00003 0.00016 -0.00013 0.00003 2.07483 A74 2.09716 -0.00001 -0.00030 0.00031 0.00001 2.09717 A75 2.09281 -0.00002 -0.00007 0.00009 0.00003 2.09284 A76 2.09824 -0.00002 -0.00009 0.00005 -0.00004 2.09819 A77 2.09213 0.00004 0.00016 -0.00014 0.00002 2.09215 A78 2.09280 -0.00004 -0.00013 0.00013 -0.00000 2.09280 A79 2.09876 0.00000 -0.00003 0.00001 -0.00002 2.09874 A80 2.09162 0.00004 0.00017 -0.00014 0.00003 2.09165 A81 2.08874 0.00006 0.00011 -0.00010 0.00001 2.08875 A82 2.09643 -0.00003 0.00000 0.00001 0.00001 2.09644 A83 2.09802 -0.00004 -0.00011 0.00009 -0.00002 2.09800 A84 3.14134 -0.00001 0.00004 -0.00045 -0.00041 3.14093 A85 3.14063 0.00003 0.00013 0.00099 0.00112 3.14176 D1 0.00633 0.00001 0.00007 0.00034 0.00041 0.00674 D2 3.11357 -0.00002 0.00005 -0.00090 -0.00085 3.11272 D3 -0.00370 -0.00000 -0.00036 0.00028 -0.00008 -0.00378 D4 3.13249 0.00001 -0.00020 0.00042 0.00023 3.13272 D5 -2.79263 0.00001 0.00002 -0.00192 -0.00191 -2.79454 D6 -0.71515 -0.00004 -0.00076 -0.00089 -0.00165 -0.71680 D7 1.41006 -0.00010 -0.00066 -0.00164 -0.00230 1.40776 D8 3.11672 0.00009 0.00047 0.00191 0.00238 3.11911 D9 -0.00307 0.00010 0.00110 0.00103 0.00213 -0.00094 D10 -0.99353 0.00002 0.00187 0.00006 0.00194 -0.99160 D11 1.09642 0.00002 0.00184 0.00025 0.00208 1.09850 D12 -3.13072 0.00004 0.00177 0.00042 0.00220 -3.12853 D13 2.12103 0.00001 0.00111 0.00115 0.00226 2.12328 D14 -2.07221 0.00000 0.00107 0.00133 0.00241 -2.06980 D15 -0.01616 0.00003 0.00101 0.00151 0.00252 -0.01365 D16 -0.00202 -0.00009 -0.00101 -0.00077 -0.00178 -0.00380 D17 -3.13720 -0.00004 -0.00037 -0.00060 -0.00097 -3.13817 D18 -3.11891 -0.00008 -0.00031 -0.00177 -0.00208 -3.12098 D19 0.02910 -0.00003 0.00033 -0.00161 -0.00127 0.02783 D20 -0.00709 -0.00001 0.00023 -0.00086 -0.00063 -0.00772 D21 -3.11222 0.00002 0.00026 0.00045 0.00071 -3.11151 D22 0.00422 0.00001 -0.00053 0.00111 0.00058 0.00480 D23 -3.13355 -0.00000 -0.00018 0.00025 0.00007 -3.13347 D24 0.00732 -0.00009 -0.00086 -0.00101 -0.00187 0.00545 D25 -3.14013 -0.00002 -0.00022 -0.00008 -0.00030 -3.14043 D26 0.00603 0.00003 0.00044 0.00015 0.00060 0.00663 D27 3.14091 -0.00002 -0.00022 -0.00002 -0.00025 3.14066 D28 -0.00852 0.00004 0.00029 0.00056 0.00085 -0.00767 D29 3.13906 -0.00004 -0.00036 -0.00038 -0.00075 3.13831 D30 -0.92722 0.00001 0.00364 0.00042 0.00405 -0.92317 D31 1.24758 0.00003 0.00352 0.00113 0.00465 1.25223 D32 -2.98771 -0.00001 0.00340 0.00072 0.00412 -2.98359 D33 -2.99483 0.00002 0.00445 -0.00059 0.00385 -2.99097 D34 -0.82002 0.00004 0.00433 0.00012 0.00445 -0.81557 D35 1.22787 -0.00000 0.00420 -0.00029 0.00392 1.23179 D36 1.16667 0.00004 0.00404 0.00020 0.00425 1.17092 D37 -2.94171 0.00007 0.00393 0.00092 0.00484 -2.93687 D38 -0.89382 0.00002 0.00380 0.00051 0.00431 -0.88951 D39 1.15030 -0.00008 -0.00159 -0.00033 -0.00193 1.14837 D40 -0.93560 -0.00004 -0.00146 -0.00053 -0.00198 -0.93758 D41 -3.03542 -0.00007 -0.00162 -0.00055 -0.00217 -3.03758 D42 -3.08641 -0.00002 -0.00238 0.00102 -0.00136 -3.08777 D43 1.11088 0.00001 -0.00224 0.00082 -0.00142 1.10947 D44 -0.98894 -0.00002 -0.00240 0.00080 -0.00160 -0.99054 D45 -0.97608 0.00000 -0.00171 0.00028 -0.00142 -0.97750 D46 -3.06197 0.00004 -0.00157 0.00009 -0.00148 -3.06345 D47 1.12139 0.00001 -0.00173 0.00007 -0.00166 1.11973 D48 -3.10188 0.00008 -0.00120 0.00100 -0.00020 -3.10208 D49 0.04589 0.00005 -0.00119 0.00014 -0.00105 0.04484 D50 1.12494 -0.00005 -0.00132 0.00051 -0.00081 1.12413 D51 -2.01048 -0.00007 -0.00131 -0.00035 -0.00166 -2.01214 D52 -0.99116 0.00001 -0.00142 0.00075 -0.00067 -0.99183 D53 2.15661 -0.00002 -0.00141 -0.00011 -0.00152 2.15509 D54 1.12737 0.00001 -0.00128 0.00134 0.00007 1.12744 D55 -0.97756 -0.00000 -0.00143 0.00146 0.00003 -0.97753 D56 -3.06440 0.00000 -0.00131 0.00129 -0.00002 -3.06442 D57 -1.08122 -0.00002 -0.00098 0.00036 -0.00062 -1.08183 D58 3.09703 -0.00003 -0.00113 0.00049 -0.00065 3.09639 D59 1.01020 -0.00003 -0.00101 0.00031 -0.00070 1.00950 D60 -3.12174 0.00003 -0.00104 0.00110 0.00006 -3.12167 D61 1.05651 0.00001 -0.00119 0.00122 0.00003 1.05655 D62 -1.03032 0.00002 -0.00107 0.00105 -0.00002 -1.03034 D63 1.96351 -0.00004 -0.00080 0.00020 -0.00060 1.96291 D64 -1.21700 -0.00008 -0.00082 -0.00122 -0.00204 -1.21904 D65 -2.13052 0.00005 -0.00069 0.00081 0.00012 -2.13040 D66 0.97215 0.00002 -0.00071 -0.00061 -0.00131 0.97084 D67 -0.07395 0.00001 -0.00064 0.00031 -0.00033 -0.07428 D68 3.02872 -0.00002 -0.00066 -0.00110 -0.00176 3.02696 D69 -0.00048 0.00001 -0.00032 0.00015 -0.00017 -0.00065 D70 -3.14095 -0.00001 -0.00009 -0.00030 -0.00039 -3.14134 D71 3.13521 0.00003 -0.00033 0.00097 0.00065 3.13585 D72 -0.00526 0.00002 -0.00010 0.00052 0.00042 -0.00484 D73 3.14073 0.00000 0.00018 0.00007 0.00025 3.14098 D74 0.00676 0.00000 0.00023 0.00003 0.00026 0.00702 D75 0.00491 -0.00002 0.00019 -0.00073 -0.00054 0.00437 D76 -3.12907 -0.00002 0.00024 -0.00077 -0.00053 -3.12960 D77 -3.13853 -0.00002 0.00018 -0.00044 -0.00026 -3.13880 D78 0.00317 -0.00001 0.00014 -0.00037 -0.00023 0.00294 D79 0.00196 -0.00000 -0.00004 -0.00000 -0.00004 0.00192 D80 -3.13953 0.00000 -0.00008 0.00008 -0.00001 -3.13953 D81 -0.00139 0.00001 -0.00014 0.00043 0.00029 -0.00109 D82 -3.14149 0.00000 0.00002 0.00007 0.00009 -3.14140 D83 3.13246 0.00001 -0.00018 0.00046 0.00028 3.13273 D84 -0.00765 0.00001 -0.00003 0.00011 0.00008 -0.00757 D85 0.00067 -0.00000 0.00057 -0.00083 -0.00026 0.00041 D86 -3.13494 -0.00001 0.00040 -0.00099 -0.00059 -3.13553 D87 3.13809 0.00001 0.00019 0.00010 0.00030 3.13839 D88 0.00248 -0.00001 0.00002 -0.00006 -0.00004 0.00244 D89 -3.05268 -0.00002 -0.00045 -0.00097 -0.00143 -3.05411 D90 0.08936 -0.00001 -0.00058 -0.00067 -0.00126 0.08810 D91 0.09325 -0.00003 -0.00006 -0.00194 -0.00200 0.09124 D92 -3.04790 -0.00002 -0.00019 -0.00164 -0.00183 -3.04973 D93 -3.14159 0.00001 -0.00010 0.00033 0.00023 -3.14135 D94 0.00197 -0.00001 0.00010 -0.00034 -0.00024 0.00172 D95 -0.00010 0.00000 -0.00005 0.00025 0.00020 0.00010 D96 -3.13974 -0.00001 0.00015 -0.00042 -0.00028 -3.14001 D97 3.14134 -0.00001 0.00018 -0.00054 -0.00036 3.14098 D98 -0.00223 0.00001 -0.00002 0.00014 0.00012 -0.00211 D99 -0.00172 -0.00001 0.00003 -0.00019 -0.00016 -0.00188 D100 3.13789 0.00001 -0.00017 0.00049 0.00032 3.13821 D101 -3.13682 -0.00000 -0.00012 0.00007 -0.00005 -3.13687 D102 0.01141 -0.00001 -0.00013 -0.00003 -0.00016 0.01125 D103 0.00433 -0.00001 0.00001 -0.00023 -0.00022 0.00411 D104 -3.13062 -0.00001 -0.00000 -0.00033 -0.00033 -3.13096 D105 3.13779 0.00000 0.00013 -0.00009 0.00003 3.13782 D106 -0.00179 0.00000 0.00011 -0.00008 0.00003 -0.00176 D107 -0.00337 0.00001 -0.00000 0.00020 0.00020 -0.00317 D108 3.14023 0.00001 -0.00001 0.00021 0.00020 3.14043 D109 -0.00239 0.00000 -0.00002 0.00012 0.00011 -0.00229 D110 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D111 3.13266 0.00001 -0.00000 0.00022 0.00022 3.13288 D112 -0.00560 0.00000 0.00002 0.00009 0.00010 -0.00549 D113 0.00050 -0.00000 -0.00000 -0.00006 -0.00006 0.00043 D114 -3.13997 -0.00000 -0.00003 0.00000 -0.00003 -3.13999 D115 3.14006 -0.00000 0.00001 -0.00008 -0.00007 3.13999 D116 -0.00041 -0.00000 -0.00002 -0.00001 -0.00003 -0.00044 D117 -0.00056 0.00000 0.00001 0.00002 0.00003 -0.00053 D118 -3.14092 -0.00000 0.00006 -0.00016 -0.00009 -3.14102 D119 3.13771 0.00000 -0.00001 0.00016 0.00015 3.13785 D120 -0.00265 0.00000 0.00004 -0.00002 0.00002 -0.00263 D121 0.00151 -0.00000 -0.00000 -0.00005 -0.00005 0.00145 D122 -3.14132 0.00000 -0.00005 0.00013 0.00007 -3.14125 D123 -3.14121 -0.00000 0.00003 -0.00012 -0.00009 -3.14130 D124 -0.00085 0.00000 -0.00003 0.00006 0.00004 -0.00082 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.024987 0.000006 NO RMS Displacement 0.005521 0.000004 NO Predicted change in Energy=-3.042583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761804 -1.778622 2.576921 2 9 0 -3.574979 -1.127165 1.749507 3 9 0 -7.050567 -1.129264 -1.410210 4 8 0 -0.882040 0.264489 -1.284919 5 7 0 -2.115295 2.066166 0.701610 6 7 0 1.550167 -1.023389 0.244323 7 7 0 -1.790302 2.768949 -0.419850 8 7 0 -3.445431 3.816820 0.712440 9 7 0 8.660871 1.012943 -1.652308 10 6 0 -1.572067 -0.220440 -0.148043 11 6 0 -0.893977 -1.578104 0.262565 12 6 0 -1.437363 0.811803 1.007711 13 6 0 -3.057706 -0.468627 -0.479657 14 6 0 -0.817462 -2.551751 -0.927882 15 6 0 0.478443 -1.403397 0.873809 16 6 0 -3.986202 -0.905710 0.470274 17 6 0 -3.547952 -0.268020 -1.776123 18 6 0 2.664231 -0.993674 1.066481 19 6 0 -5.326400 -1.135095 0.192438 20 6 0 -4.885574 -0.484460 -2.107380 21 6 0 -3.102972 2.707223 1.356252 22 6 0 2.424093 -1.371836 2.366346 23 6 0 -5.752669 -0.914550 -1.111602 24 6 0 3.958564 -0.571843 0.500726 25 6 0 -2.618909 3.804136 -0.366188 26 6 0 5.146435 -0.618806 1.253520 27 6 0 4.020435 -0.107528 -0.825429 28 6 0 6.355102 -0.212392 0.706209 29 6 0 5.224516 0.300740 -1.384018 30 6 0 6.403365 0.252131 -0.620522 31 6 0 7.648150 0.671882 -1.189883 32 1 0 -1.535064 -2.017090 1.031585 33 1 0 -0.378000 1.025039 1.163629 34 1 0 -1.866252 0.428222 1.932441 35 1 0 -0.167184 -2.151271 -1.706527 36 1 0 -1.810011 -2.723351 -1.351347 37 1 0 -0.414945 -3.512971 -0.597253 38 1 0 -1.066140 1.222810 -1.354528 39 1 0 -2.851017 0.059627 -2.537705 40 1 0 -6.006287 -1.471921 0.965186 41 1 0 -5.252568 -0.325708 -3.114710 42 1 0 -3.527543 2.340898 2.280131 43 1 0 3.113085 -1.428915 3.195884 44 1 0 -2.619208 4.570711 -1.128621 45 1 0 5.133273 -0.981191 2.275539 46 1 0 3.109082 -0.070360 -1.409773 47 1 0 7.263392 -0.254507 1.297069 48 1 0 5.258675 0.658179 -2.407341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462813 0.000000 3 F 8.795000 4.697183 0.000000 4 O 4.668013 4.289098 6.325265 0.000000 5 N 5.155278 3.664168 6.247197 2.951822 0.000000 6 N 2.575444 5.342609 8.759071 3.148467 4.815607 7 N 6.014506 4.803216 6.621727 2.801001 1.362790 8 N 7.244729 5.053244 6.478148 4.814507 2.198675 9 N 9.384801 12.878992 15.858655 9.579264 11.080431 10 C 3.911562 2.904222 5.694997 1.415550 2.499114 11 C 2.852730 3.098728 6.395564 2.406241 3.868472 12 C 3.742869 2.979809 6.412655 2.421588 1.458326 13 C 5.064328 2.381264 4.152747 2.432988 2.951052 14 C 3.921155 4.098994 6.411530 2.839517 5.066041 15 C 1.766827 4.156126 7.872604 3.048421 4.335320 16 C 5.267209 1.361831 3.602296 3.753117 3.519354 17 C 6.309114 3.628902 3.625458 2.762596 3.693249 18 C 2.552803 6.277904 10.026449 4.437127 5.686793 19 C 6.570092 2.343502 2.353990 4.888124 4.562732 20 C 7.450531 4.123871 2.364110 4.155195 4.697932 21 C 6.045605 3.883294 6.160799 4.227916 1.347226 22 C 1.724246 6.035662 10.202471 5.190358 5.932726 23 C 7.535926 3.601872 1.349003 5.014299 5.040128 24 C 3.998272 7.656507 11.187643 5.226799 6.625044 25 C 7.159491 5.450501 6.713271 4.048442 2.101038 26 C 4.724569 8.750285 12.494914 6.600484 7.761855 27 C 4.998722 8.084570 11.133419 4.937995 6.686103 28 C 6.102264 10.026554 13.602641 7.521185 8.771514 29 C 6.318907 9.449286 12.358126 6.107468 7.831947 30 C 6.795205 10.348277 13.547699 7.315648 8.809444 31 C 8.222868 11.740324 14.810300 8.540442 10.042242 32 H 2.778585 2.338510 6.096833 3.316359 4.137455 33 H 3.340219 3.898193 7.469191 2.613022 2.077402 34 H 3.491732 2.317852 6.362091 3.368514 2.063935 35 H 4.398843 4.960446 6.965146 2.554343 5.232689 36 H 4.789367 3.908736 5.477957 3.129334 5.219894 37 H 3.803694 4.602735 7.097495 3.867850 5.975366 38 H 5.273165 4.631597 6.430297 0.978324 2.457575 39 H 6.526181 4.506971 4.507875 2.342714 3.880805 40 H 6.964109 2.577844 2.617334 5.859693 5.265677 41 H 8.407039 5.207423 2.604578 4.774723 5.488883 42 H 5.954580 3.508742 6.170278 4.900994 2.135802 43 H 2.456407 6.849326 11.162693 6.237487 6.765571 44 H 8.091744 6.454681 7.225369 4.646045 3.142678 45 H 4.453815 8.725346 12.729989 7.100181 8.019063 46 H 4.931694 7.468236 10.214683 4.007089 6.026341 47 H 6.799382 10.882854 14.593971 8.560612 9.679868 48 H 7.141619 9.924731 12.478248 6.254855 8.125480 6 7 8 9 10 6 N 0.000000 7 N 5.097224 0.000000 8 N 6.971568 2.262646 0.000000 9 N 7.635834 10.669092 12.649755 0.000000 10 C 3.247619 3.009643 4.533144 10.416192 0.000000 11 C 2.506368 4.490652 5.984773 10.083421 1.572150 12 C 3.588319 2.448043 3.626244 10.444640 1.555454 13 C 4.697277 3.477325 4.465030 11.869929 1.542300 14 C 3.052150 5.432712 7.082060 10.152371 2.571495 15 C 1.299712 4.922320 6.532496 8.897870 2.578403 16 C 5.542227 4.372346 4.759555 12.966689 2.584561 17 C 5.535667 3.761913 4.784284 12.276464 2.560670 18 C 1.384906 6.017422 7.784225 6.883169 4.474280 19 C 6.877670 5.302871 5.322585 14.270981 3.879115 20 C 6.873115 4.797201 5.341012 13.636549 3.858502 21 C 6.066759 2.209400 1.327772 12.260099 3.630122 22 C 2.321237 6.532236 8.006801 7.793211 4.859749 23 C 7.428445 5.454084 5.571027 14.551897 4.345994 24 C 2.463739 6.712511 8.609549 5.409140 5.579629 25 C 6.407724 1.327058 1.358947 11.690950 4.164214 26 C 3.757034 7.899073 9.684405 4.843315 6.874688 27 C 2.843483 6.496405 8.573488 4.844877 5.634508 28 C 4.894737 8.746657 10.596463 3.518611 7.973068 29 C 4.231507 7.498623 9.587802 3.519623 6.927684 30 C 5.091997 8.573845 10.558531 2.596103 8.003379 31 C 6.489706 9.699228 11.686617 1.164372 9.321699 32 H 3.335548 5.007792 6.147021 10.970027 2.149615 33 H 2.959563 2.746493 4.172139 9.467357 2.167371 34 H 4.077847 3.319344 3.932532 11.136096 2.199027 35 H 2.833237 5.338409 7.226093 9.378153 2.851434 36 H 4.089845 5.570766 7.050365 11.121593 2.787314 37 H 3.281453 6.433164 8.038966 10.196444 3.518733 38 H 3.800895 1.946427 4.081944 9.733831 1.947957 39 H 5.318179 3.598729 5.003326 11.585175 2.724819 40 H 7.604001 6.138227 5.881551 15.104680 4.740020 41 H 7.618863 5.369028 5.922277 14.053981 4.728455 42 H 6.422311 3.239001 2.154702 12.875751 4.034893 43 H 3.364354 7.398567 8.757817 7.761802 5.881574 44 H 7.110740 2.106132 2.154183 11.839432 5.001317 45 H 4.119012 8.322533 9.952806 5.643448 7.170361 46 H 2.464653 5.748528 7.910474 5.661690 4.850530 47 H 5.860067 9.698374 11.471546 3.501172 8.952924 48 H 4.859220 7.621912 9.770952 3.502980 7.248133 11 12 13 14 15 11 C 0.000000 12 C 2.561673 0.000000 13 C 2.542352 2.545050 0.000000 14 C 1.539807 3.929923 3.091764 0.000000 15 C 1.512508 2.931784 3.900003 2.498835 0.000000 16 C 3.171295 3.120139 1.398397 3.834736 4.510387 17 C 3.593905 3.656547 1.400503 3.659306 4.952079 18 C 3.694412 4.481772 5.950360 4.304332 2.232188 19 C 4.455059 4.424894 2.458223 4.857216 5.850851 20 C 4.769228 4.824339 2.447617 4.713220 6.205209 21 C 4.943666 2.547224 3.668601 6.172328 5.473252 22 C 3.934213 4.639506 6.242247 4.769886 2.452389 23 C 5.092693 5.108194 2.803752 5.202927 6.558017 24 C 4.961495 5.593527 7.085186 5.363896 3.597487 25 C 5.686759 3.498243 4.296735 6.630084 6.184625 26 C 6.195871 6.741918 8.386560 6.637986 4.748674 27 C 5.243831 5.830363 7.095776 5.421252 4.136713 28 C 7.389934 7.865265 9.490674 7.719360 5.998474 29 C 6.608876 7.096632 8.366899 6.697034 5.525131 30 C 7.575011 8.027540 9.489531 7.752197 6.330758 31 C 8.952093 9.348559 10.789836 9.062398 7.744050 32 H 1.093204 2.830681 2.645757 2.154141 2.110859 33 H 2.802588 1.091801 3.480266 4.166650 2.591292 34 H 2.785524 1.089131 2.835863 4.261648 3.158025 35 H 2.175792 4.214291 3.562530 1.090658 2.763021 36 H 2.180692 4.266302 2.720361 1.092668 3.454073 37 H 2.170822 4.724925 4.033118 1.093288 2.722585 38 H 3.238788 2.426294 2.755485 3.806728 3.774678 39 H 3.788625 3.890265 2.134792 3.680513 4.986399 40 H 5.161460 5.108059 3.433409 5.627934 6.485737 41 H 5.654361 5.730975 3.432397 5.422882 7.064998 42 H 5.134668 2.885486 3.966183 6.447782 5.660866 43 H 4.968216 5.524084 7.246408 5.806497 3.511982 44 H 6.536034 4.482194 5.099840 7.349561 7.021050 45 H 6.382485 6.927877 8.657134 6.938286 4.879605 46 H 4.592873 5.224232 6.249240 4.669825 3.729879 47 H 8.328551 8.770626 10.475098 8.690681 6.894535 48 H 7.069970 7.518185 8.610915 7.029359 6.153589 16 17 18 19 20 16 C 0.000000 17 C 2.375924 0.000000 18 C 6.677683 6.870094 0.000000 19 C 1.387783 2.791044 8.039535 0.000000 20 C 2.762358 1.394922 8.205623 2.430394 0.000000 21 C 3.823393 4.343023 6.858661 4.589280 5.035996 22 C 6.701063 7.351448 1.374889 8.053078 8.615851 23 C 2.371248 2.391728 8.694510 1.389556 1.388670 24 C 7.951836 7.850104 1.474218 9.307139 9.221097 25 C 4.975119 4.408344 7.278948 5.660262 5.153792 26 C 9.170651 9.213802 2.517309 10.539104 10.580874 27 C 8.149980 7.629552 2.490757 9.458079 9.005691 28 C 10.367204 10.209581 3.789818 11.729144 11.590647 29 C 9.472658 8.799627 3.772998 10.764230 10.166302 30 C 10.510638 10.031684 4.287089 11.839454 11.410234 31 C 11.857616 11.250769 5.718803 13.172506 12.620347 32 H 2.749238 3.872233 4.322347 3.981998 4.840244 33 H 4.150620 4.512509 3.652370 5.485986 5.770295 34 H 2.900257 4.131140 4.826691 4.176624 5.125373 35 H 4.568893 3.870539 4.128743 5.590723 5.020173 36 H 3.370153 3.038013 5.371826 4.155817 3.878570 37 H 4.548769 4.662100 4.312331 5.513646 5.607038 38 H 4.048118 2.925698 4.968879 5.109073 4.250839 39 H 3.356853 1.083088 6.672148 3.874089 2.149566 40 H 2.155523 3.873960 8.684289 1.082976 3.416393 41 H 3.846063 2.168146 8.977987 3.405553 1.083790 42 H 3.745184 4.822869 7.136552 4.435862 5.392323 43 H 7.622504 8.392732 2.219293 8.962808 9.643399 44 H 5.866543 4.969421 7.980951 6.452155 5.625757 45 H 9.296746 9.606677 2.749208 10.666196 10.946872 46 H 7.387519 6.670036 2.679970 8.652057 8.035711 47 H 11.298717 11.239655 4.663884 12.668800 12.619053 48 H 9.807862 8.877667 4.639741 11.046198 10.212805 21 22 23 24 25 21 C 0.000000 22 C 6.943159 0.000000 23 C 5.121370 8.897453 0.000000 24 C 7.832592 2.544627 9.850132 0.000000 25 C 2.098651 7.725885 5.713326 7.947571 0.000000 26 C 8.895265 3.035882 11.156690 1.407104 9.082204 27 C 7.964012 3.786054 9.810542 1.406451 7.719644 28 C 9.919772 4.421899 12.263587 2.432041 9.890167 29 C 9.091056 4.970423 11.047612 2.432343 8.650381 30 C 10.015266 5.233856 12.221761 2.813038 9.699631 31 C 11.234414 6.641861 13.494623 4.244768 10.765779 32 H 4.988274 4.227632 4.857677 5.705305 6.084009 33 H 3.208164 3.878565 6.150264 4.668540 3.883992 34 H 2.656185 4.672852 5.116001 6.080988 4.152949 35 H 6.450150 4.889840 5.751613 4.938457 6.578324 36 H 6.204351 5.794434 4.344397 6.429278 6.650785 37 H 7.052126 4.628987 5.958829 5.383621 7.645319 38 H 3.701417 5.723532 5.156634 5.648929 3.170355 39 H 4.715522 7.343404 3.376741 7.483395 4.334825 40 H 5.103666 8.546613 2.165186 10.016193 6.409654 41 H 5.814545 9.490389 2.146923 9.898329 5.616595 42 H 1.080743 7.015254 5.201247 8.227523 3.157480 43 H 7.689685 1.079862 9.870187 2.951827 8.539844 44 H 3.143439 8.541870 6.317195 8.506922 1.081176 45 H 9.071120 2.738705 11.400916 2.167364 9.485484 46 H 7.345439 4.052422 8.906861 2.150143 6.993616 47 H 10.781320 5.080412 13.253497 3.414198 10.811979 48 H 9.395763 5.911336 11.198308 3.414688 8.724660 26 27 28 29 30 26 C 0.000000 27 C 2.418948 0.000000 28 C 1.387659 2.794205 0.000000 29 C 2.794327 1.388710 2.431168 0.000000 30 C 2.418768 2.418614 1.406530 1.405337 0.000000 31 C 3.727556 3.728354 2.459487 2.459561 1.431731 32 H 6.829853 6.161047 8.100465 7.543169 8.420064 33 H 5.764520 4.958356 6.861132 6.197040 7.054608 34 H 7.122849 6.522726 8.336947 7.829058 8.656511 35 H 6.272549 4.742297 7.219471 5.931846 7.080103 36 H 7.720530 6.411959 8.786781 7.657073 8.766250 37 H 6.536857 5.596580 7.643714 6.853241 7.788831 38 H 6.984952 5.284221 7.834620 6.357943 7.567991 39 H 8.876536 7.083550 9.764711 8.161088 9.452842 40 H 11.189019 10.276334 12.428090 11.609997 12.628788 41 H 11.283022 9.553899 12.220894 10.637529 11.933802 42 H 9.222346 8.521224 10.327787 9.704986 10.554603 43 H 2.926357 4.329007 4.264866 5.331542 5.311950 44 H 9.639030 8.127897 10.333582 8.934310 10.015743 45 H 1.084444 3.408474 2.132302 3.878663 3.394317 46 H 3.397754 1.083238 3.877396 2.147892 3.402825 47 H 2.148515 3.878578 1.084380 3.413728 2.161825 48 H 3.878813 2.149881 3.413830 1.084490 2.160534 31 32 33 34 35 31 C 0.000000 32 H 9.823285 0.000000 33 H 8.371549 3.257420 0.000000 34 H 10.016593 2.626933 1.778245 0.000000 35 H 8.325657 3.063716 4.286162 4.773123 0.000000 36 H 10.050398 2.500552 4.735629 4.551794 1.775474 37 H 9.103720 2.479000 4.867813 4.902922 1.773725 38 H 8.733241 4.050973 2.617970 3.475013 3.509480 39 H 10.603018 4.334088 4.554965 4.592149 3.575176 40 H 13.988706 4.504826 6.160503 4.656825 6.457143 41 H 13.081616 5.819997 6.624961 6.124482 5.583618 42 H 11.820437 4.951858 3.591334 2.557167 6.882226 43 H 6.649444 5.160953 4.726481 5.462513 5.942693 44 H 10.982863 7.017192 4.780085 5.205503 7.178540 45 H 4.589815 6.862014 5.969542 7.148252 6.732071 46 H 4.604609 5.596256 4.470127 6.014393 3.892579 47 H 2.681635 8.977194 7.748930 9.177157 8.236065 48 H 2.681788 8.070822 6.682703 8.345728 6.150130 36 37 38 39 40 36 H 0.000000 37 H 1.771543 0.000000 38 H 4.015662 4.839953 0.000000 39 H 3.199392 4.739542 2.436942 0.000000 40 H 4.953901 6.153878 6.086682 4.956977 0.000000 41 H 4.550752 6.316552 4.798158 2.499773 4.304352 42 H 6.464066 7.227405 4.529830 5.373400 4.734009 43 H 6.825668 5.583742 6.723379 8.405969 9.388334 44 H 7.342189 8.395656 3.697498 4.731715 7.236694 45 H 8.024874 6.741333 7.514501 9.380805 11.227094 46 H 5.589208 4.993048 4.371249 6.067281 9.523379 47 H 9.769132 8.553532 8.865356 10.821526 13.329540 48 H 7.906718 7.270824 6.436654 8.132795 11.950341 41 42 43 44 45 41 H 0.000000 42 H 6.260256 0.000000 43 H 10.536831 7.690776 0.000000 44 H 5.903732 4.173336 9.357139 0.000000 45 H 11.719647 9.276099 2.264652 10.124865 0.000000 46 H 8.537517 7.967078 4.801850 7.377797 4.302150 47 H 13.270950 11.142118 4.712725 11.261993 2.454155 48 H 10.580862 10.099582 6.352609 8.888424 4.963126 46 47 48 46 H 0.000000 47 H 4.961774 0.000000 48 H 2.479246 4.309819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2692008 0.0621845 0.0589536 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.9615404989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000167 -0.000378 0.000747 Rot= 1.000000 0.000040 -0.000021 0.000014 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 3.55D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1635 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1637 727. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44203663 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004080 0.000004975 0.000011322 2 9 -0.000031789 0.000001746 0.000031152 3 9 0.000058887 0.000008422 0.000011589 4 8 0.000043187 -0.000013003 0.000042469 5 7 -0.000078959 -0.000064028 -0.000158723 6 7 -0.000058024 0.000036444 0.000014892 7 7 0.000058613 0.000039027 0.000015011 8 7 0.000044376 -0.000044311 0.000050082 9 7 0.000018932 0.000036008 -0.000016301 10 6 0.000007482 0.000077612 -0.000057589 11 6 0.000008619 -0.000071406 0.000051478 12 6 0.000050384 0.000037409 0.000065901 13 6 -0.000026859 -0.000032240 -0.000014084 14 6 0.000003755 -0.000032975 -0.000049219 15 6 -0.000015512 -0.000029310 -0.000008847 16 6 -0.000083118 -0.000003569 -0.000023214 17 6 -0.000050456 0.000005859 -0.000041984 18 6 -0.000001066 -0.000044543 0.000036166 19 6 0.000085698 -0.000001147 0.000077693 20 6 0.000033553 0.000012328 0.000008004 21 6 -0.000019257 0.000075119 0.000135748 22 6 0.000034237 0.000010294 -0.000023326 23 6 -0.000086845 0.000000011 -0.000056762 24 6 0.000037175 -0.000009923 0.000048264 25 6 -0.000026563 -0.000032873 -0.000033313 26 6 0.000037253 -0.000000735 0.000041474 27 6 0.000038899 0.000048084 -0.000157409 28 6 0.000005778 -0.000030019 0.000082640 29 6 -0.000054877 0.000000985 -0.000023267 30 6 -0.000012780 0.000036850 -0.000051122 31 6 -0.000060832 -0.000070350 0.000043852 32 1 0.000051392 0.000033374 -0.000033756 33 1 -0.000005847 0.000016577 0.000028259 34 1 -0.000002994 0.000001583 -0.000035954 35 1 -0.000002527 -0.000006315 -0.000004470 36 1 0.000014706 0.000001253 0.000005194 37 1 -0.000016188 0.000015065 -0.000002477 38 1 -0.000012108 0.000015021 0.000005984 39 1 -0.000008117 -0.000000410 0.000008319 40 1 -0.000014731 -0.000006191 0.000001803 41 1 -0.000013514 0.000003247 -0.000014236 42 1 -0.000003095 -0.000020678 -0.000014852 43 1 0.000015070 -0.000011260 0.000000113 44 1 0.000007110 -0.000014254 -0.000000069 45 1 0.000006384 0.000012716 -0.000003817 46 1 0.000037649 0.000007751 0.000009313 47 1 -0.000002927 -0.000007115 0.000018438 48 1 -0.000014234 0.000008894 -0.000020371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158723 RMS 0.000040872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136883 RMS 0.000026699 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= -2.95D-06 DEPred=-3.04D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 6.1095D-01 5.1977D-02 Trust test= 9.71D-01 RLast= 1.73D-02 DXMaxT set to 3.63D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00354 0.00504 0.00632 0.00719 Eigenvalues --- 0.00938 0.01074 0.01172 0.01459 0.01535 Eigenvalues --- 0.01580 0.01652 0.01662 0.01732 0.01747 Eigenvalues --- 0.01902 0.02014 0.02020 0.02085 0.02091 Eigenvalues --- 0.02110 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 0.02446 Eigenvalues --- 0.02498 0.02888 0.03120 0.03777 0.04775 Eigenvalues --- 0.04895 0.05095 0.05462 0.05512 0.05616 Eigenvalues --- 0.05798 0.06682 0.07550 0.09367 0.12859 Eigenvalues --- 0.14752 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16019 0.16052 0.16145 0.17015 Eigenvalues --- 0.17292 0.18599 0.18998 0.21906 0.22294 Eigenvalues --- 0.22577 0.23012 0.23172 0.23586 0.23908 Eigenvalues --- 0.24107 0.24377 0.24700 0.24893 0.24961 Eigenvalues --- 0.24999 0.25000 0.25013 0.25084 0.25463 Eigenvalues --- 0.25892 0.26756 0.27624 0.28136 0.28916 Eigenvalues --- 0.30173 0.31015 0.31835 0.32960 0.34418 Eigenvalues --- 0.34521 0.34599 0.34657 0.34793 0.35047 Eigenvalues --- 0.35243 0.35360 0.35429 0.35438 0.35534 Eigenvalues --- 0.35587 0.35622 0.35654 0.35870 0.36005 Eigenvalues --- 0.36036 0.38482 0.40636 0.41123 0.41795 Eigenvalues --- 0.42371 0.42433 0.43461 0.44700 0.45175 Eigenvalues --- 0.45744 0.46114 0.46525 0.46885 0.46918 Eigenvalues --- 0.47096 0.47564 0.47820 0.48401 0.50755 Eigenvalues --- 0.51514 0.52168 0.53691 0.54706 0.58870 Eigenvalues --- 0.61401 0.64543 1.25241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.46195783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54043 -0.20497 -0.20084 -0.06557 -0.00533 RFO-DIIS coefs: -0.02594 -0.03778 Iteration 1 RMS(Cart)= 0.00242194 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00002 -0.00057 0.00039 -0.00017 3.33865 R2 3.25835 0.00002 -0.00004 0.00014 0.00010 3.25845 R3 2.57349 0.00002 -0.00017 0.00017 0.00000 2.57349 R4 2.54925 -0.00006 0.00027 -0.00033 -0.00006 2.54919 R5 2.67500 -0.00002 0.00033 -0.00029 0.00003 2.67503 R6 1.84876 0.00002 0.00009 -0.00004 0.00005 1.84882 R7 2.57530 -0.00001 0.00018 -0.00013 0.00006 2.57535 R8 2.75584 -0.00003 0.00034 -0.00037 -0.00003 2.75581 R9 2.54589 0.00004 -0.00028 0.00027 -0.00001 2.54588 R10 2.45610 0.00000 0.00017 -0.00013 0.00004 2.45614 R11 2.61709 0.00005 -0.00010 0.00013 0.00002 2.61712 R12 2.50778 -0.00002 -0.00002 -0.00003 -0.00005 2.50773 R13 2.50912 -0.00005 0.00025 -0.00030 -0.00005 2.50907 R14 2.56804 0.00004 -0.00009 0.00012 0.00002 2.56806 R15 2.20034 0.00003 -0.00003 0.00003 -0.00001 2.20034 R16 2.97093 0.00009 -0.00016 0.00046 0.00030 2.97123 R17 2.93938 0.00002 -0.00010 0.00004 -0.00006 2.93932 R18 2.91452 0.00014 -0.00032 0.00071 0.00038 2.91491 R19 2.90981 0.00005 -0.00005 0.00024 0.00019 2.91000 R20 2.85823 0.00002 0.00014 0.00000 0.00014 2.85836 R21 2.06586 -0.00007 0.00009 -0.00019 -0.00010 2.06575 R22 2.06321 0.00000 -0.00000 0.00002 0.00002 2.06323 R23 2.05816 -0.00003 0.00010 -0.00017 -0.00006 2.05810 R24 2.64259 0.00007 0.00006 0.00015 0.00021 2.64279 R25 2.64657 0.00006 -0.00021 0.00022 0.00001 2.64658 R26 2.06104 -0.00000 -0.00004 0.00000 -0.00004 2.06100 R27 2.06484 -0.00002 0.00005 -0.00009 -0.00004 2.06481 R28 2.06601 -0.00002 0.00003 -0.00007 -0.00004 2.06598 R29 2.62253 -0.00005 0.00005 -0.00016 -0.00011 2.62242 R30 2.63602 -0.00002 0.00014 -0.00011 0.00003 2.63605 R31 2.04674 -0.00001 0.00002 -0.00004 -0.00001 2.04672 R32 2.59816 -0.00003 0.00006 -0.00010 -0.00003 2.59813 R33 2.78587 0.00005 -0.00002 0.00016 0.00014 2.78601 R34 2.62588 0.00005 -0.00006 0.00016 0.00010 2.62598 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04656 R36 2.62421 0.00000 -0.00011 0.00006 -0.00006 2.62415 R37 2.04807 0.00002 -0.00004 0.00008 0.00004 2.04810 R38 2.04231 -0.00001 0.00005 -0.00004 0.00001 2.04232 R39 2.04064 0.00001 -0.00001 0.00004 0.00003 2.04067 R40 2.65904 0.00003 -0.00002 0.00005 0.00003 2.65907 R41 2.65781 0.00013 -0.00015 0.00040 0.00025 2.65806 R42 2.04313 -0.00001 0.00005 -0.00005 0.00001 2.04313 R43 2.62230 -0.00006 0.00000 -0.00014 -0.00014 2.62216 R44 2.04930 -0.00001 0.00004 -0.00002 0.00002 2.04933 R45 2.62428 -0.00007 0.00010 -0.00022 -0.00012 2.62416 R46 2.04702 -0.00004 0.00004 -0.00013 -0.00009 2.04693 R47 2.65796 0.00008 -0.00007 0.00022 0.00015 2.65811 R48 2.04918 0.00001 0.00000 0.00003 0.00004 2.04922 R49 2.65570 0.00003 -0.00006 0.00009 0.00003 2.65573 R50 2.04939 0.00002 -0.00001 0.00008 0.00007 2.04946 R51 2.70558 -0.00006 0.00009 -0.00018 -0.00009 2.70549 A1 1.55759 0.00002 0.00018 -0.00005 0.00013 1.55772 A2 1.87652 -0.00002 -0.00011 -0.00015 -0.00026 1.87626 A3 2.10069 0.00002 0.00042 -0.00026 0.00016 2.10084 A4 1.90637 0.00005 -0.00014 0.00037 0.00023 1.90660 A5 2.27588 -0.00006 -0.00025 -0.00009 -0.00034 2.27554 A6 1.96283 0.00001 -0.00002 0.00013 0.00011 1.96294 A7 1.79271 -0.00004 0.00036 -0.00043 -0.00007 1.79264 A8 1.79281 0.00003 0.00032 -0.00003 0.00029 1.79310 A9 1.87061 -0.00002 0.00000 -0.00002 -0.00002 1.87059 A10 1.90413 -0.00001 0.00011 -0.00052 -0.00042 1.90372 A11 1.93050 0.00002 -0.00004 0.00019 0.00015 1.93065 A12 1.91950 -0.00000 0.00039 -0.00032 0.00006 1.91956 A13 1.90992 0.00002 -0.00009 0.00030 0.00021 1.91012 A14 1.92834 -0.00001 -0.00034 0.00036 0.00002 1.92836 A15 1.94504 0.00000 -0.00009 0.00019 0.00010 1.94514 A16 1.97922 -0.00000 0.00033 -0.00024 0.00009 1.97931 A17 1.85206 -0.00000 0.00017 -0.00021 -0.00004 1.85202 A18 1.91812 0.00000 0.00005 0.00004 0.00009 1.91821 A19 1.89555 0.00000 -0.00030 0.00030 -0.00000 1.89555 A20 1.86943 -0.00001 -0.00019 -0.00007 -0.00026 1.86917 A21 1.95475 -0.00002 0.00023 -0.00046 -0.00023 1.95452 A22 1.88919 0.00000 0.00007 -0.00003 0.00004 1.88923 A23 1.87348 -0.00000 -0.00032 0.00017 -0.00015 1.87333 A24 1.89626 0.00002 0.00020 0.00009 0.00029 1.89655 A25 1.94233 -0.00000 -0.00020 0.00014 -0.00006 1.94227 A26 1.90670 -0.00000 0.00004 0.00008 0.00011 1.90681 A27 2.14578 0.00004 -0.00046 0.00045 -0.00002 2.14576 A28 2.10968 -0.00001 0.00028 -0.00021 0.00006 2.10975 A29 2.02772 -0.00004 0.00019 -0.00023 -0.00004 2.02767 A30 1.92772 0.00002 -0.00002 0.00004 0.00002 1.92774 A31 1.93241 -0.00000 0.00000 0.00001 0.00001 1.93242 A32 1.91817 -0.00001 0.00006 -0.00010 -0.00004 1.91813 A33 1.89925 -0.00000 -0.00004 0.00006 0.00002 1.89927 A34 1.89571 0.00000 -0.00002 0.00007 0.00005 1.89575 A35 1.88974 -0.00000 0.00002 -0.00008 -0.00006 1.88968 A36 1.97873 -0.00003 -0.00002 -0.00010 -0.00012 1.97861 A37 2.10662 0.00003 0.00007 0.00015 0.00022 2.10684 A38 2.19722 -0.00001 -0.00006 -0.00003 -0.00009 2.19713 A39 2.08109 0.00004 -0.00011 0.00024 0.00012 2.08121 A40 2.04069 -0.00005 0.00025 -0.00036 -0.00011 2.04058 A41 2.16141 0.00001 -0.00014 0.00012 -0.00001 2.16140 A42 2.13327 0.00002 -0.00008 0.00012 0.00004 2.13331 A43 2.05896 -0.00001 0.00016 -0.00022 -0.00005 2.05891 A44 2.09093 -0.00001 -0.00008 0.00010 0.00001 2.09094 A45 1.99858 -0.00000 0.00003 -0.00003 -0.00001 1.99857 A46 2.07669 0.00007 -0.00005 0.00028 0.00023 2.07692 A47 2.20791 -0.00007 0.00002 -0.00024 -0.00022 2.20769 A48 2.04642 0.00001 -0.00005 0.00007 0.00001 2.04643 A49 2.11160 0.00001 -0.00002 0.00008 0.00007 2.11167 A50 2.12516 -0.00001 0.00007 -0.00015 -0.00008 2.12508 A51 2.06750 -0.00000 -0.00007 0.00005 -0.00002 2.06748 A52 2.12081 0.00001 -0.00008 0.00012 0.00004 2.12086 A53 2.09487 -0.00001 0.00015 -0.00017 -0.00002 2.09485 A54 1.92956 -0.00005 -0.00010 -0.00022 -0.00032 1.92925 A55 2.14374 0.00001 0.00011 0.00001 0.00012 2.14386 A56 2.20985 0.00004 -0.00001 0.00021 0.00020 2.21005 A57 1.92702 -0.00000 -0.00017 0.00006 -0.00011 1.92691 A58 2.10462 0.00001 0.00004 0.00007 0.00011 2.10473 A59 2.25154 -0.00001 0.00012 -0.00012 -0.00000 2.25154 A60 2.06873 0.00000 -0.00013 0.00009 -0.00004 2.06870 A61 2.08440 -0.00000 -0.00004 0.00005 0.00001 2.08441 A62 2.13005 -0.00000 0.00016 -0.00013 0.00003 2.13008 A63 2.12507 -0.00008 0.00012 -0.00040 -0.00028 2.12479 A64 2.08857 0.00006 -0.00003 0.00021 0.00019 2.08875 A65 2.06955 0.00003 -0.00010 0.00019 0.00009 2.06964 A66 2.00329 0.00001 -0.00044 0.00031 -0.00014 2.00315 A67 2.12320 -0.00002 0.00024 -0.00027 -0.00004 2.12317 A68 2.15668 0.00001 0.00021 -0.00004 0.00017 2.15686 A69 2.11124 -0.00002 0.00004 -0.00009 -0.00005 2.11119 A70 2.10030 0.00002 0.00000 0.00007 0.00007 2.10038 A71 2.07162 0.00000 -0.00004 0.00002 -0.00002 2.07160 A72 2.11119 -0.00001 0.00004 -0.00009 -0.00005 2.11114 A73 2.07483 0.00002 0.00003 0.00005 0.00008 2.07491 A74 2.09717 -0.00001 -0.00007 0.00004 -0.00003 2.09714 A75 2.09284 -0.00002 0.00009 -0.00013 -0.00005 2.09279 A76 2.09819 -0.00001 -0.00002 -0.00004 -0.00006 2.09813 A77 2.09215 0.00003 -0.00007 0.00017 0.00011 2.09226 A78 2.09280 -0.00004 0.00007 -0.00015 -0.00008 2.09272 A79 2.09874 0.00000 -0.00004 0.00001 -0.00004 2.09870 A80 2.09165 0.00003 -0.00003 0.00014 0.00012 2.09176 A81 2.08875 0.00006 -0.00014 0.00028 0.00014 2.08888 A82 2.09644 -0.00003 0.00010 -0.00019 -0.00009 2.09635 A83 2.09800 -0.00002 0.00004 -0.00008 -0.00005 2.09795 A84 3.14093 0.00003 -0.00018 0.00185 0.00167 3.14260 A85 3.14176 -0.00004 0.00040 -0.00276 -0.00236 3.13940 D1 0.00674 -0.00001 0.00015 -0.00057 -0.00043 0.00632 D2 3.11272 -0.00000 -0.00022 0.00007 -0.00015 3.11257 D3 -0.00378 0.00000 0.00014 0.00008 0.00021 -0.00356 D4 3.13272 0.00001 0.00013 0.00041 0.00054 3.13326 D5 -2.79454 0.00001 -0.00260 0.00096 -0.00164 -2.79618 D6 -0.71680 -0.00000 -0.00208 0.00027 -0.00181 -0.71861 D7 1.40776 -0.00001 -0.00246 0.00050 -0.00196 1.40580 D8 3.11911 -0.00001 0.00117 -0.00015 0.00102 3.12013 D9 -0.00094 -0.00003 -0.00001 -0.00114 -0.00115 -0.00209 D10 -0.99160 -0.00001 0.00220 -0.00007 0.00213 -0.98946 D11 1.09850 0.00001 0.00263 -0.00025 0.00238 1.10088 D12 -3.12853 0.00000 0.00253 -0.00008 0.00245 -3.12607 D13 2.12328 0.00002 0.00367 0.00116 0.00483 2.12812 D14 -2.06980 0.00004 0.00410 0.00098 0.00508 -2.06472 D15 -0.01365 0.00003 0.00400 0.00115 0.00515 -0.00849 D16 -0.00380 0.00002 0.00014 0.00060 0.00074 -0.00306 D17 -3.13817 0.00000 -0.00017 0.00028 0.00011 -3.13807 D18 -3.12098 -0.00001 -0.00121 -0.00051 -0.00172 -3.12271 D19 0.02783 -0.00002 -0.00152 -0.00084 -0.00236 0.02547 D20 -0.00772 0.00001 -0.00039 0.00090 0.00051 -0.00720 D21 -3.11151 0.00001 -0.00000 0.00022 0.00022 -3.11129 D22 0.00480 -0.00001 0.00051 -0.00086 -0.00035 0.00445 D23 -3.13347 -0.00001 0.00002 -0.00038 -0.00036 -3.13383 D24 0.00545 0.00003 -0.00013 0.00135 0.00123 0.00668 D25 -3.14043 0.00001 0.00009 0.00035 0.00045 -3.13999 D26 0.00663 0.00000 -0.00020 0.00021 0.00001 0.00663 D27 3.14066 0.00002 0.00013 0.00055 0.00067 3.14133 D28 -0.00767 -0.00002 0.00021 -0.00102 -0.00081 -0.00848 D29 3.13831 0.00000 -0.00002 0.00000 -0.00001 3.13830 D30 -0.92317 -0.00002 -0.00095 -0.00008 -0.00103 -0.92420 D31 1.25223 -0.00001 -0.00070 -0.00006 -0.00076 1.25147 D32 -2.98359 -0.00002 -0.00065 -0.00041 -0.00106 -2.98465 D33 -2.99097 -0.00000 -0.00129 0.00074 -0.00056 -2.99153 D34 -0.81557 0.00001 -0.00105 0.00076 -0.00029 -0.81586 D35 1.23179 -0.00000 -0.00099 0.00040 -0.00058 1.23120 D36 1.17092 0.00000 -0.00106 0.00031 -0.00075 1.17016 D37 -2.93687 0.00001 -0.00081 0.00032 -0.00048 -2.93735 D38 -0.88951 -0.00000 -0.00075 -0.00003 -0.00078 -0.89029 D39 1.14837 0.00002 -0.00028 0.00040 0.00012 1.14849 D40 -0.93758 0.00002 -0.00063 0.00065 0.00002 -0.93756 D41 -3.03758 0.00001 -0.00068 0.00040 -0.00027 -3.03786 D42 -3.08777 -0.00000 0.00001 -0.00012 -0.00011 -3.08788 D43 1.10947 -0.00001 -0.00035 0.00013 -0.00021 1.10925 D44 -0.99054 -0.00002 -0.00039 -0.00012 -0.00051 -0.99104 D45 -0.97750 0.00002 -0.00008 0.00028 0.00020 -0.97730 D46 -3.06345 0.00001 -0.00043 0.00053 0.00010 -3.06336 D47 1.11973 0.00000 -0.00048 0.00028 -0.00019 1.11953 D48 -3.10208 0.00002 -0.00052 0.00083 0.00031 -3.10177 D49 0.04484 0.00001 -0.00054 0.00025 -0.00029 0.04455 D50 1.12413 0.00002 -0.00044 0.00056 0.00012 1.12425 D51 -2.01214 0.00001 -0.00046 -0.00002 -0.00048 -2.01262 D52 -0.99183 0.00002 -0.00064 0.00053 -0.00011 -0.99194 D53 2.15509 0.00000 -0.00066 -0.00004 -0.00070 2.15438 D54 1.12744 0.00000 0.00034 0.00048 0.00083 1.12826 D55 -0.97753 -0.00000 0.00041 0.00037 0.00078 -0.97675 D56 -3.06442 0.00001 0.00034 0.00053 0.00087 -3.06355 D57 -1.08183 -0.00000 -0.00006 0.00062 0.00057 -1.08127 D58 3.09639 -0.00000 0.00001 0.00051 0.00052 3.09690 D59 1.00950 0.00000 -0.00006 0.00067 0.00061 1.01011 D60 -3.12167 0.00000 0.00031 0.00052 0.00083 -3.12084 D61 1.05655 -0.00000 0.00038 0.00041 0.00079 1.05733 D62 -1.03034 0.00001 0.00031 0.00057 0.00088 -1.02946 D63 1.96291 -0.00000 -0.00045 -0.00020 -0.00065 1.96226 D64 -1.21904 -0.00000 -0.00087 0.00053 -0.00034 -1.21938 D65 -2.13040 0.00000 -0.00029 -0.00009 -0.00038 -2.13078 D66 0.97084 0.00001 -0.00070 0.00063 -0.00007 0.97077 D67 -0.07428 0.00000 -0.00072 0.00024 -0.00048 -0.07476 D68 3.02696 0.00001 -0.00114 0.00096 -0.00017 3.02678 D69 -0.00065 0.00000 -0.00013 -0.00022 -0.00035 -0.00100 D70 -3.14134 -0.00001 -0.00016 -0.00020 -0.00037 3.14147 D71 3.13585 0.00002 -0.00011 0.00033 0.00022 3.13608 D72 -0.00484 0.00001 -0.00014 0.00034 0.00020 -0.00464 D73 3.14098 0.00001 0.00008 0.00028 0.00036 3.14134 D74 0.00702 0.00001 0.00019 0.00010 0.00029 0.00731 D75 0.00437 -0.00001 0.00006 -0.00026 -0.00020 0.00416 D76 -3.12960 -0.00001 0.00017 -0.00044 -0.00027 -3.12987 D77 -3.13880 -0.00001 0.00008 -0.00018 -0.00010 -3.13890 D78 0.00294 -0.00001 0.00001 -0.00010 -0.00009 0.00285 D79 0.00192 -0.00000 0.00011 -0.00019 -0.00008 0.00184 D80 -3.13953 0.00000 0.00004 -0.00011 -0.00007 -3.13960 D81 -0.00109 0.00000 0.00004 0.00004 0.00008 -0.00101 D82 -3.14140 0.00000 -0.00001 0.00004 0.00003 -3.14137 D83 3.13273 0.00000 -0.00007 0.00022 0.00015 3.13288 D84 -0.00757 0.00000 -0.00013 0.00022 0.00010 -0.00747 D85 0.00041 0.00000 -0.00039 0.00040 0.00002 0.00043 D86 -3.13553 -0.00000 -0.00038 0.00003 -0.00035 -3.13588 D87 3.13839 -0.00000 0.00014 -0.00011 0.00003 3.13842 D88 0.00244 -0.00001 0.00015 -0.00048 -0.00033 0.00211 D89 -3.05411 -0.00002 -0.00166 -0.00159 -0.00326 -3.05736 D90 0.08810 -0.00002 -0.00161 -0.00153 -0.00315 0.08496 D91 0.09124 -0.00002 -0.00221 -0.00106 -0.00327 0.08797 D92 -3.04973 -0.00002 -0.00216 -0.00100 -0.00316 -3.05289 D93 -3.14135 -0.00000 0.00012 -0.00009 0.00003 -3.14132 D94 0.00172 -0.00000 0.00000 -0.00005 -0.00005 0.00167 D95 0.00010 -0.00000 0.00019 -0.00017 0.00002 0.00012 D96 -3.14001 -0.00000 0.00007 -0.00013 -0.00006 -3.14007 D97 3.14098 0.00000 -0.00020 0.00016 -0.00003 3.14094 D98 -0.00211 0.00000 -0.00007 0.00013 0.00005 -0.00206 D99 -0.00188 0.00000 -0.00014 0.00016 0.00002 -0.00187 D100 3.13821 0.00000 -0.00002 0.00012 0.00010 3.13832 D101 -3.13687 -0.00000 -0.00009 -0.00009 -0.00018 -3.13705 D102 0.01125 -0.00001 -0.00019 -0.00023 -0.00042 0.01082 D103 0.00411 -0.00000 -0.00014 -0.00015 -0.00028 0.00383 D104 -3.13096 -0.00001 -0.00024 -0.00029 -0.00053 -3.13149 D105 3.13782 0.00000 0.00007 0.00008 0.00015 3.13797 D106 -0.00176 0.00000 0.00006 0.00004 0.00010 -0.00166 D107 -0.00317 0.00000 0.00012 0.00013 0.00025 -0.00292 D108 3.14043 0.00000 0.00011 0.00010 0.00021 3.14064 D109 -0.00229 0.00000 0.00007 0.00003 0.00010 -0.00219 D110 -3.14067 -0.00000 -0.00001 0.00000 -0.00001 -3.14067 D111 3.13288 0.00000 0.00017 0.00017 0.00034 3.13322 D112 -0.00549 0.00000 0.00009 0.00015 0.00024 -0.00526 D113 0.00043 -0.00000 -0.00003 -0.00001 -0.00004 0.00039 D114 -3.13999 -0.00000 -0.00005 -0.00003 -0.00007 -3.14007 D115 3.13999 0.00000 -0.00002 0.00003 0.00001 3.14000 D116 -0.00044 -0.00000 -0.00003 0.00001 -0.00003 -0.00046 D117 -0.00053 0.00000 0.00003 0.00010 0.00012 -0.00041 D118 -3.14102 0.00000 -0.00002 0.00007 0.00005 -3.14097 D119 3.13785 0.00000 0.00010 0.00012 0.00023 3.13808 D120 -0.00263 0.00000 0.00006 0.00010 0.00015 -0.00248 D121 0.00145 -0.00000 -0.00004 -0.00011 -0.00015 0.00130 D122 -3.14125 -0.00000 0.00000 -0.00008 -0.00008 -3.14132 D123 -3.14130 -0.00000 -0.00003 -0.00009 -0.00012 -3.14142 D124 -0.00082 -0.00000 0.00002 -0.00006 -0.00004 -0.00086 Item Value Threshold Converged? Maximum Force 0.000137 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.013571 0.000006 NO RMS Displacement 0.002421 0.000004 NO Predicted change in Energy=-6.995404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762398 -1.777866 2.576878 2 9 0 -3.576162 -1.128883 1.748600 3 9 0 -7.050631 -1.128613 -1.412154 4 8 0 -0.881874 0.265648 -1.283855 5 7 0 -2.116725 2.065610 0.702305 6 7 0 1.550369 -1.023028 0.244199 7 7 0 -1.793503 2.767630 -0.420179 8 7 0 -3.444368 3.817798 0.715978 9 7 0 8.661007 1.012859 -1.653298 10 6 0 -1.572363 -0.220346 -0.147692 11 6 0 -0.893733 -1.578042 0.262517 12 6 0 -1.438361 0.811508 1.008448 13 6 0 -3.057998 -0.468769 -0.480088 14 6 0 -0.817224 -2.551619 -0.928116 15 6 0 0.478736 -1.403189 0.873790 16 6 0 -3.986848 -0.906524 0.469349 17 6 0 -3.547979 -0.267043 -1.776489 18 6 0 2.664654 -0.993388 1.066082 19 6 0 -5.326910 -1.135690 0.190958 20 6 0 -4.885520 -0.483244 -2.108281 21 6 0 -3.101557 2.708264 1.359653 22 6 0 2.424776 -1.371360 2.366030 23 6 0 -5.752831 -0.914147 -1.113084 24 6 0 3.959123 -0.571859 0.500218 25 6 0 -2.621224 3.803427 -0.365224 26 6 0 5.146177 -0.615520 1.254525 27 6 0 4.021946 -0.111171 -0.827296 28 6 0 6.355030 -0.209746 0.707336 29 6 0 5.226233 0.296452 -1.385754 30 6 0 6.404273 0.250902 -0.620795 31 6 0 7.649321 0.669919 -1.190008 32 1 0 -1.534469 -2.017268 1.031617 33 1 0 -0.379175 1.025180 1.165059 34 1 0 -1.867744 0.427559 1.932757 35 1 0 -0.166605 -2.151288 -1.706523 36 1 0 -1.809699 -2.722856 -1.351851 37 1 0 -0.415183 -3.513006 -0.597463 38 1 0 -1.067801 1.223632 -1.353655 39 1 0 -2.850871 0.061366 -2.537574 40 1 0 -6.007090 -1.473105 0.963213 41 1 0 -5.252306 -0.323648 -3.115575 42 1 0 -3.524164 2.342805 2.284781 43 1 0 3.114033 -1.428729 3.195348 44 1 0 -2.622815 4.569447 -1.128217 45 1 0 5.132185 -0.974583 2.277718 46 1 0 3.111235 -0.076378 -1.412698 47 1 0 7.262685 -0.249285 1.299386 48 1 0 5.261150 0.650998 -2.410095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464339 0.000000 3 F 8.796438 4.697053 0.000000 4 O 4.667422 4.289485 6.325661 0.000000 5 N 5.155160 3.664624 6.246394 2.951194 0.000000 6 N 2.575281 5.343758 8.759672 3.148244 4.816339 7 N 6.014691 4.802529 6.618317 2.799449 1.362819 8 N 7.243706 5.055030 6.480823 4.814922 2.198406 9 N 9.384592 12.880539 15.858740 9.579217 11.082267 10 C 3.911554 2.904578 5.695195 1.415567 2.498883 11 C 2.852887 3.099292 6.396398 2.406366 3.868503 12 C 3.742748 2.980459 6.412563 2.421217 1.458311 13 C 5.064997 2.381448 4.152741 2.433295 2.950783 14 C 3.921591 4.098869 6.412068 2.840374 5.066140 15 C 1.766735 4.157251 7.873520 3.048230 4.335711 16 C 5.268420 1.361833 3.602242 3.753475 3.519263 17 C 6.309812 3.629023 3.625413 2.763071 3.692448 18 C 2.552741 6.279488 10.027298 4.436804 5.687827 19 C 6.571505 2.343377 2.353982 4.888473 4.562355 20 C 7.451559 4.123930 2.364064 4.155683 4.697050 21 C 6.044596 3.885900 6.164392 4.228651 1.347221 22 C 1.724299 6.037489 10.203771 5.189931 5.933462 23 C 7.537243 3.601838 1.348971 5.014709 5.039430 24 C 3.998252 7.658280 11.188468 5.226814 6.626689 25 C 7.159307 5.450490 6.711239 4.047851 2.100987 26 C 4.724107 8.751392 12.495463 6.599790 7.761646 27 C 4.999093 8.087165 11.134596 4.939423 6.690392 28 C 6.101780 10.027842 13.603246 7.520879 8.771995 29 C 6.319104 9.451874 12.359325 6.109035 7.836385 30 C 6.794981 10.350214 13.548571 7.316270 8.811990 31 C 8.222579 11.742342 14.811235 8.541284 10.045121 32 H 2.778622 2.339188 6.098342 3.316473 4.137312 33 H 3.339684 3.898876 7.469216 2.612809 2.077429 34 H 3.492340 2.318430 6.361794 3.368196 2.063786 35 H 4.398865 4.960672 6.965797 2.555746 5.233320 36 H 4.789947 3.908189 5.478378 3.129958 5.219505 37 H 3.804451 4.602156 7.097762 3.868741 5.975416 38 H 5.273301 4.631434 6.428898 0.978353 2.456855 39 H 6.526568 4.507108 4.507838 2.343180 3.879791 40 H 6.965827 2.577737 2.617255 5.860069 5.265502 41 H 8.408057 5.207500 2.604532 4.775264 5.487862 42 H 5.953139 3.513234 6.176897 4.902187 2.135873 43 H 2.456540 6.851401 11.164208 6.237102 6.766571 44 H 8.091710 6.454139 7.221777 4.645189 3.142633 45 H 4.453067 8.725772 12.730275 7.098724 8.016944 46 H 4.932425 7.471469 10.216199 4.009801 6.032654 47 H 6.798697 10.883754 14.594406 8.559914 9.679286 48 H 7.141992 9.927780 12.479698 6.257289 8.131494 6 7 8 9 10 6 N 0.000000 7 N 5.098231 0.000000 8 N 6.971626 2.262534 0.000000 9 N 7.635869 10.672234 12.649950 0.000000 10 C 3.247973 3.008513 4.533976 10.416789 0.000000 11 C 2.506394 4.490046 5.985520 10.083460 1.572306 12 C 3.589165 2.448165 3.625932 10.446179 1.555422 13 C 4.697749 3.475171 4.467047 11.870414 1.542502 14 C 3.052279 5.431899 7.083389 10.152253 2.571795 15 C 1.299732 4.922718 6.532561 8.897922 2.578672 16 C 5.543017 4.370518 4.761758 12.967571 2.584825 17 C 5.536049 3.758590 4.786340 12.276508 2.560902 18 C 1.384919 6.019085 7.783972 6.883045 4.474723 19 C 6.878408 5.300411 5.325097 14.271628 3.879325 20 C 6.873587 4.793583 5.343438 13.636485 3.858761 21 C 6.066893 2.209600 1.327744 12.260105 3.631429 22 C 2.321226 6.533611 8.006053 7.792950 4.860118 23 C 7.429052 5.450860 5.573668 14.552110 4.346224 24 C 2.463979 6.715059 8.609722 5.408944 5.580383 25 C 6.408451 1.327034 1.358958 11.693380 4.163914 26 C 3.757214 7.899968 9.682035 4.843664 6.874675 27 C 2.843990 6.501745 8.576966 4.844234 5.636495 28 C 4.894966 8.748408 10.594781 3.519217 7.973377 29 C 4.231991 7.504382 9.591479 3.518876 6.929703 30 C 5.092298 8.577744 10.559613 2.596052 8.004538 31 C 6.490011 9.703605 11.688108 1.164368 9.323007 32 H 3.335381 5.007000 6.147791 10.969876 2.149682 33 H 2.960791 2.747623 4.170827 9.469328 2.167567 34 H 4.079084 3.319299 3.931922 11.138086 2.198931 35 H 2.833070 5.338279 7.227878 9.377707 2.852130 36 H 4.089846 5.568995 7.051824 11.121246 2.787272 37 H 3.282039 6.432540 8.040011 10.196836 3.518944 38 H 3.802030 1.944723 4.081806 9.735703 1.947819 39 H 5.318372 3.595171 5.004860 11.584931 2.724974 40 H 7.604915 6.136116 5.884074 15.105602 4.740287 41 H 7.619291 5.365116 5.924611 14.053639 4.728740 42 H 6.422125 3.239209 2.154789 12.874611 4.036855 43 H 3.364360 7.400363 8.757051 7.761421 5.882041 44 H 7.111594 2.106092 2.154293 11.842705 5.000699 45 H 4.119096 8.321536 9.948026 5.644058 7.169550 46 H 2.465310 5.755860 7.916552 5.660768 4.853561 47 H 5.860261 9.699135 11.468327 3.502379 8.952818 48 H 4.859788 7.629418 9.776860 3.501815 7.250835 11 12 13 14 15 11 C 0.000000 12 C 2.561831 0.000000 13 C 2.542831 2.545206 0.000000 14 C 1.539907 3.930231 3.091936 0.000000 15 C 1.512581 2.932282 3.900592 2.499054 0.000000 16 C 3.171919 3.120424 1.398507 3.834809 4.511285 17 C 3.594618 3.656451 1.400510 3.660061 4.952700 18 C 3.694544 4.482823 5.951018 4.304460 2.232296 19 C 4.455767 4.425007 2.458261 4.857412 5.851782 20 C 4.770076 4.824240 2.447664 4.714021 6.205989 21 C 4.944755 2.547007 3.671522 6.174012 5.473445 22 C 3.934461 4.640234 6.243066 4.770216 2.452521 23 C 5.093512 5.108174 2.803778 5.203437 6.558908 24 C 4.961765 5.595072 7.086015 5.364053 3.597743 25 C 5.686694 3.498245 4.296000 6.630073 6.184962 26 C 6.196051 6.741892 8.386830 6.638866 4.748725 27 C 5.244360 5.834060 7.097468 5.420656 4.137311 28 C 7.390174 7.865785 9.491163 7.720123 5.998570 29 C 6.609426 7.100303 8.368649 6.696589 5.525671 30 C 7.575366 8.029671 9.490643 7.752328 6.331018 31 C 8.952482 9.350895 10.791075 9.062520 7.744309 32 H 1.093150 2.830502 2.646553 2.154188 2.110687 33 H 2.802877 1.091814 3.480587 4.167344 2.591877 34 H 2.785827 1.089097 2.835829 4.261888 3.158958 35 H 2.175878 4.215043 3.563028 1.090636 2.762994 36 H 2.180774 4.266220 2.720135 1.092648 3.454263 37 H 2.170867 4.725173 4.033067 1.093267 2.723051 38 H 3.239087 2.426250 2.754673 3.807413 3.775378 39 H 3.789268 3.890009 2.134758 3.681544 4.986844 40 H 5.162209 5.108306 3.433504 5.628057 6.486819 41 H 5.655277 5.730822 3.432468 5.423909 7.065783 42 H 5.136318 2.885216 3.970738 6.450242 5.660970 43 H 4.968499 5.524987 7.247366 5.806773 3.512132 44 H 6.535708 4.482229 5.098340 7.349134 7.021398 45 H 6.382546 6.926272 8.656815 6.939732 4.879478 46 H 4.593594 5.229638 6.251653 4.668450 3.730751 47 H 8.328737 8.770298 10.475266 8.691802 6.894533 48 H 7.070648 7.523008 8.613190 7.028488 6.154272 16 17 18 19 20 16 C 0.000000 17 C 2.375990 0.000000 18 C 6.678780 6.870559 0.000000 19 C 1.387727 2.791055 8.040596 0.000000 20 C 2.762418 1.394936 8.206214 2.430434 0.000000 21 C 3.826627 4.345932 6.858395 4.592823 5.039327 22 C 6.702417 7.352127 1.374871 8.054509 8.616765 23 C 2.371255 2.391699 8.695349 1.389610 1.388641 24 C 7.953075 7.850661 1.474293 9.308274 9.221704 25 C 4.974443 4.406730 7.280012 5.659059 5.151780 26 C 9.171332 9.213947 2.517192 10.539797 10.581158 27 C 8.151973 7.630795 2.491070 9.459789 9.006793 28 C 10.368055 10.209909 3.789679 11.729951 11.591051 29 C 9.474672 8.800966 3.773178 10.765960 10.167474 30 C 10.512062 10.032508 4.287023 11.840703 11.411004 31 C 11.859135 11.251728 5.718693 13.173833 12.621223 32 H 2.750283 3.873366 4.322285 3.983277 4.841666 33 H 4.151000 4.512633 3.653670 5.486194 5.770377 34 H 2.900335 4.130879 4.828338 4.176535 5.125088 35 H 4.569257 3.871558 4.128450 5.591120 5.021149 36 H 3.369838 3.038577 5.371898 4.155735 3.879269 37 H 4.548474 4.662701 4.312917 5.513465 5.607668 38 H 4.047436 2.924411 4.970062 5.108056 4.249454 39 H 3.356909 1.083080 6.672320 3.874093 2.149579 40 H 2.155526 3.873987 8.685611 1.082992 3.416405 41 H 3.846142 2.168199 8.978477 3.405604 1.083810 42 H 3.750735 4.827607 7.135606 4.442288 5.398041 43 H 7.624059 8.393513 2.219288 8.964472 9.644442 44 H 5.865071 4.966671 7.982318 6.449879 5.622281 45 H 9.296859 9.606375 2.749023 10.666452 10.946818 46 H 7.390130 6.671868 2.680428 8.654256 8.037255 47 H 11.299244 11.239741 4.663691 12.669343 12.619264 48 H 9.810328 8.879471 4.640001 11.048292 10.214329 21 22 23 24 25 21 C 0.000000 22 C 6.942368 0.000000 23 C 5.124992 8.898682 0.000000 24 C 7.832690 2.544539 9.850988 0.000000 25 C 2.098881 7.726596 5.711546 7.949407 0.000000 26 C 8.892902 3.035254 11.157201 1.407119 9.082026 27 C 7.967199 3.786339 9.811867 1.406582 7.724591 28 C 9.918030 4.421256 12.264192 2.431953 9.890858 29 C 9.094294 4.970477 11.048971 2.432369 8.655804 30 C 10.016067 5.233475 12.222720 2.812893 9.702852 31 C 11.235524 6.641393 13.495662 4.244578 10.769552 32 H 4.989390 4.227703 4.859136 5.705361 6.083805 33 H 3.206555 3.879160 6.150375 4.670479 3.884225 34 H 2.655627 4.674352 5.115782 6.083040 4.152701 35 H 6.452179 4.889707 5.752270 4.938211 6.578971 36 H 6.206304 5.794821 4.344737 6.429327 6.650141 37 H 7.053446 4.629720 5.959062 5.384218 7.645308 38 H 3.701666 5.724346 5.155335 5.650716 3.169457 39 H 4.717763 7.343738 3.376710 7.483660 4.332997 40 H 5.107165 8.548368 2.165200 10.017584 6.408637 41 H 5.817721 9.491221 2.146901 9.898787 5.614247 42 H 1.080749 7.013666 5.207704 8.226756 3.157727 43 H 7.688825 1.079877 9.871609 2.951632 8.540860 44 H 3.143675 8.542899 6.314034 8.509214 1.081179 45 H 9.066461 2.737754 11.401087 2.167434 9.483136 46 H 7.351118 4.053022 8.908608 2.150270 7.000798 47 H 10.778137 5.079581 13.253895 3.414125 10.811432 48 H 9.400969 5.911541 11.199987 3.414758 8.732189 26 27 28 29 30 26 C 0.000000 27 C 2.419141 0.000000 28 C 1.387585 2.794296 0.000000 29 C 2.794489 1.388646 2.431346 0.000000 30 C 2.418743 2.418516 1.406611 1.405352 0.000000 31 C 3.727442 3.728205 2.459454 2.459502 1.431686 32 H 6.829760 6.161373 8.100401 7.543479 8.420136 33 H 5.764496 4.962927 6.861783 6.201475 7.057191 34 H 7.123419 6.526605 8.337975 7.832893 8.658990 35 H 6.273121 4.741211 7.219974 5.931023 7.079955 36 H 7.721287 6.411251 8.787421 7.656481 8.766243 37 H 6.538656 5.595840 7.645248 6.852661 7.789258 38 H 6.985600 5.288127 7.835859 6.362041 7.570679 39 H 8.876428 7.084521 9.764812 8.162204 9.453447 40 H 11.189981 10.278247 12.429141 11.611913 12.630250 41 H 11.283236 9.554743 12.221206 10.638448 11.934398 42 H 9.218890 8.523545 10.324840 9.707205 10.554255 43 H 2.925358 4.329196 4.263823 5.331429 5.311289 44 H 9.639429 8.133363 10.334972 8.940490 10.019762 45 H 1.084457 3.408698 2.132234 3.878840 3.394319 46 H 3.397903 1.083191 3.877440 2.147777 3.402694 47 H 2.148429 3.878691 1.084400 3.413933 2.161979 48 H 3.879011 2.149832 3.414064 1.084526 2.160648 31 32 33 34 35 31 C 0.000000 32 H 9.823370 0.000000 33 H 8.374324 3.257146 0.000000 34 H 10.019228 2.626843 1.778299 0.000000 35 H 8.325545 3.063727 4.287321 4.773749 0.000000 36 H 10.050382 2.500905 4.735928 4.551608 1.775454 37 H 9.104076 2.478696 4.868564 4.903060 1.773720 38 H 8.736224 4.051016 2.618684 3.474786 3.510948 39 H 10.603788 4.335061 4.554965 4.591785 3.576557 40 H 13.990228 4.506121 6.160811 4.656901 6.457451 41 H 13.082315 5.821500 6.624995 6.124151 5.584805 42 H 11.820300 4.953740 3.588993 2.556524 6.884808 43 H 6.648648 5.161073 4.727182 5.464251 5.942476 44 H 10.987581 7.016708 4.780676 5.205279 7.178835 45 H 4.589715 6.861796 5.967592 7.147308 6.733201 46 H 4.604431 5.596811 4.476742 6.019655 3.890478 47 H 2.681698 8.977048 7.748570 9.177364 8.236957 48 H 2.681852 8.071274 6.688423 8.350534 6.148850 36 37 38 39 40 36 H 0.000000 37 H 1.771471 0.000000 38 H 4.015617 4.840813 0.000000 39 H 3.200292 4.740542 2.435542 0.000000 40 H 4.953735 6.153561 6.085790 4.956998 0.000000 41 H 4.551754 6.317487 4.796719 2.499842 4.304354 42 H 6.467257 7.229358 4.530395 5.377118 4.740531 43 H 6.826047 5.584352 6.724298 8.406358 9.390382 44 H 7.340903 8.395319 3.696399 4.728751 7.234627 45 H 8.026206 6.744150 7.513911 9.380267 11.227640 46 H 5.587766 4.991057 4.376969 6.068857 9.525736 47 H 9.770146 8.555675 8.865953 10.821404 13.330329 48 H 7.905674 7.269479 6.442019 8.134421 11.952584 41 42 43 44 45 41 H 0.000000 42 H 6.265803 0.000000 43 H 10.537769 7.688905 0.000000 44 H 5.899677 4.173598 9.358566 0.000000 45 H 11.719598 9.270248 2.263014 10.123077 0.000000 46 H 8.538720 7.971971 4.802390 7.385387 4.302346 47 H 13.271112 11.137596 4.711378 11.262174 2.454021 48 H 10.582079 10.103753 6.352667 8.896874 4.963339 46 47 48 46 H 0.000000 47 H 4.961838 0.000000 48 H 2.479115 4.310093 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691647 0.0621664 0.0589480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8024954563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000007 -0.000037 -0.000118 Rot= 1.000000 -0.000062 0.000001 0.000006 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1638 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2388 2140. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44203719 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012796 -0.000038175 0.000061995 2 9 0.000001861 0.000009742 0.000011284 3 9 0.000034389 0.000002931 0.000003898 4 8 -0.000000833 -0.000098803 0.000006520 5 7 0.000034471 -0.000052632 -0.000058963 6 7 -0.000009246 -0.000004711 -0.000031987 7 7 -0.000070852 -0.000047050 0.000026357 8 7 -0.000095842 0.000026264 -0.000000169 9 7 0.000077776 -0.000054467 0.000005705 10 6 0.000059637 0.000050297 -0.000080420 11 6 -0.000008323 -0.000032661 0.000038661 12 6 0.000014340 0.000007794 0.000053268 13 6 -0.000004997 -0.000025905 0.000070893 14 6 0.000003840 0.000015526 0.000004115 15 6 0.000008903 0.000045248 -0.000064152 16 6 -0.000008306 0.000011922 -0.000045500 17 6 -0.000020977 -0.000004836 -0.000020122 18 6 0.000004870 -0.000000832 0.000002107 19 6 0.000035378 -0.000003667 0.000025641 20 6 0.000041114 0.000015222 -0.000005098 21 6 0.000020708 0.000087762 -0.000030191 22 6 -0.000017530 0.000002907 -0.000016887 23 6 -0.000070548 -0.000003361 -0.000009611 24 6 -0.000015405 0.000003001 0.000004099 25 6 0.000048193 0.000024773 0.000098945 26 6 -0.000008922 -0.000003820 0.000034804 27 6 0.000013169 -0.000004184 -0.000011893 28 6 0.000033830 -0.000008766 0.000005763 29 6 -0.000009495 0.000005404 -0.000038584 30 6 0.000046190 -0.000056339 0.000038292 31 6 -0.000137864 0.000120052 -0.000027084 32 1 0.000001418 0.000015843 -0.000022609 33 1 -0.000001688 -0.000017097 0.000015226 34 1 -0.000000563 -0.000004612 0.000001450 35 1 0.000005018 0.000002283 -0.000016523 36 1 0.000002407 0.000006713 0.000004199 37 1 -0.000001534 0.000006494 0.000000039 38 1 0.000001813 0.000021197 -0.000002749 39 1 -0.000005147 -0.000004414 -0.000003821 40 1 -0.000003556 -0.000001795 -0.000002007 41 1 -0.000004522 0.000002732 -0.000002638 42 1 0.000007326 -0.000010262 -0.000016953 43 1 -0.000012611 -0.000012613 -0.000001775 44 1 -0.000002639 -0.000008010 0.000013137 45 1 0.000006762 0.000014658 -0.000019084 46 1 0.000002567 0.000003958 0.000002726 47 1 -0.000006228 -0.000003035 -0.000004632 48 1 -0.000001147 -0.000000673 0.000004328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137864 RMS 0.000034044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117687 RMS 0.000023189 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= -5.65D-07 DEPred=-7.00D-07 R= 8.08D-01 Trust test= 8.08D-01 RLast= 1.35D-02 DXMaxT set to 3.63D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00217 0.00250 0.00361 0.00623 0.00712 Eigenvalues --- 0.00940 0.01058 0.01171 0.01456 0.01478 Eigenvalues --- 0.01582 0.01651 0.01700 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02098 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02193 0.02207 0.02227 Eigenvalues --- 0.02238 0.02246 0.02332 0.02432 0.02445 Eigenvalues --- 0.02669 0.02904 0.03723 0.04028 0.04782 Eigenvalues --- 0.04903 0.05229 0.05511 0.05616 0.05668 Eigenvalues --- 0.05795 0.06660 0.07899 0.09360 0.12857 Eigenvalues --- 0.14682 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16031 0.16058 0.16135 0.17046 Eigenvalues --- 0.17411 0.18841 0.19089 0.21886 0.22254 Eigenvalues --- 0.22547 0.23010 0.23187 0.23596 0.24061 Eigenvalues --- 0.24076 0.24592 0.24790 0.24870 0.24955 Eigenvalues --- 0.25000 0.25004 0.25026 0.25082 0.25552 Eigenvalues --- 0.26255 0.26763 0.27529 0.28474 0.29196 Eigenvalues --- 0.30860 0.31728 0.32340 0.33335 0.34419 Eigenvalues --- 0.34521 0.34605 0.34651 0.34852 0.35093 Eigenvalues --- 0.35222 0.35422 0.35434 0.35452 0.35540 Eigenvalues --- 0.35575 0.35618 0.35647 0.35876 0.36019 Eigenvalues --- 0.36337 0.38973 0.40662 0.41119 0.41754 Eigenvalues --- 0.42394 0.42784 0.43334 0.44753 0.45047 Eigenvalues --- 0.45978 0.46102 0.46493 0.46750 0.46947 Eigenvalues --- 0.47147 0.47515 0.47769 0.48352 0.50987 Eigenvalues --- 0.51841 0.52165 0.53698 0.54728 0.59774 Eigenvalues --- 0.61517 0.64698 1.25562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.55154811D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91568 0.72932 -0.40244 -0.21075 -0.04371 RFO-DIIS coefs: 0.03567 -0.01943 -0.00433 Iteration 1 RMS(Cart)= 0.00163571 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000171 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 3.33865 0.00005 -0.00028 0.00022 -0.00006 3.33859 R2 3.25845 -0.00002 0.00010 -0.00006 0.00004 3.25849 R3 2.57349 0.00001 -0.00003 0.00004 0.00001 2.57350 R4 2.54919 -0.00003 0.00003 -0.00008 -0.00005 2.54914 R5 2.67503 -0.00003 0.00015 -0.00016 -0.00001 2.67502 R6 1.84882 0.00002 0.00006 -0.00002 0.00004 1.84885 R7 2.57535 -0.00007 0.00026 -0.00029 -0.00003 2.57533 R8 2.75581 0.00005 0.00018 -0.00013 0.00006 2.75587 R9 2.54588 0.00006 -0.00018 0.00020 0.00002 2.54590 R10 2.45614 -0.00000 0.00001 -0.00001 0.00000 2.45614 R11 2.61712 0.00001 -0.00006 0.00003 -0.00003 2.61708 R12 2.50773 0.00003 -0.00002 0.00003 0.00001 2.50774 R13 2.50907 -0.00001 0.00015 -0.00019 -0.00004 2.50904 R14 2.56806 -0.00002 -0.00009 0.00005 -0.00004 2.56802 R15 2.20034 0.00005 -0.00005 0.00005 -0.00001 2.20033 R16 2.97123 -0.00002 0.00019 -0.00017 0.00002 2.97125 R17 2.93932 0.00006 -0.00001 0.00003 0.00002 2.93934 R18 2.91491 0.00000 -0.00023 0.00029 0.00006 2.91497 R19 2.91000 -0.00002 0.00002 0.00001 0.00002 2.91003 R20 2.85836 -0.00003 0.00015 -0.00012 0.00002 2.85839 R21 2.06575 -0.00002 0.00008 -0.00009 -0.00001 2.06574 R22 2.06323 -0.00000 -0.00000 0.00002 0.00001 2.06324 R23 2.05810 0.00000 0.00009 -0.00009 0.00000 2.05810 R24 2.64279 -0.00003 0.00001 0.00003 0.00004 2.64284 R25 2.64658 0.00002 -0.00014 0.00012 -0.00002 2.64656 R26 2.06100 0.00001 -0.00007 0.00006 -0.00001 2.06099 R27 2.06481 -0.00001 0.00004 -0.00005 -0.00001 2.06480 R28 2.06598 -0.00000 0.00002 -0.00003 -0.00001 2.06597 R29 2.62242 -0.00001 0.00000 -0.00005 -0.00004 2.62238 R30 2.63605 -0.00002 0.00007 -0.00006 0.00001 2.63606 R31 2.04672 -0.00000 0.00002 -0.00002 0.00000 2.04673 R32 2.59813 0.00001 0.00000 0.00000 0.00001 2.59814 R33 2.78601 0.00000 0.00002 0.00003 0.00005 2.78606 R34 2.62598 0.00002 0.00001 0.00004 0.00005 2.62603 R35 2.04656 0.00000 -0.00001 0.00001 0.00001 2.04656 R36 2.62415 0.00002 -0.00006 0.00004 -0.00002 2.62413 R37 2.04810 0.00000 -0.00002 0.00003 0.00001 2.04811 R38 2.04232 -0.00002 0.00007 -0.00007 -0.00000 2.04232 R39 2.04067 -0.00001 0.00001 -0.00001 -0.00000 2.04067 R40 2.65907 0.00002 -0.00007 0.00007 0.00000 2.65907 R41 2.65806 0.00001 -0.00006 0.00011 0.00005 2.65810 R42 2.04313 -0.00001 0.00007 -0.00008 -0.00000 2.04313 R43 2.62216 0.00002 -0.00003 0.00000 -0.00003 2.62213 R44 2.04933 -0.00002 0.00007 -0.00007 0.00000 2.04933 R45 2.62416 -0.00001 0.00004 -0.00007 -0.00003 2.62413 R46 2.04693 -0.00000 0.00002 -0.00004 -0.00002 2.04691 R47 2.65811 0.00001 -0.00004 0.00007 0.00003 2.65814 R48 2.04922 -0.00001 0.00002 -0.00001 0.00001 2.04923 R49 2.65573 0.00001 -0.00006 0.00006 -0.00001 2.65572 R50 2.04946 -0.00001 0.00002 -0.00000 0.00002 2.04948 R51 2.70549 -0.00003 0.00009 -0.00011 -0.00002 2.70548 A1 1.55772 -0.00003 0.00016 -0.00016 0.00000 1.55772 A2 1.87626 0.00001 0.00020 -0.00031 -0.00011 1.87615 A3 2.10084 0.00008 0.00038 -0.00018 0.00019 2.10104 A4 1.90660 -0.00006 -0.00021 0.00018 -0.00003 1.90658 A5 2.27554 -0.00002 -0.00015 0.00001 -0.00014 2.27539 A6 1.96294 -0.00002 0.00014 -0.00013 0.00002 1.96296 A7 1.79264 0.00001 0.00060 -0.00059 0.00001 1.79265 A8 1.79310 -0.00008 0.00069 -0.00069 -0.00000 1.79310 A9 1.87059 -0.00004 0.00023 -0.00030 -0.00007 1.87052 A10 1.90372 0.00007 0.00020 -0.00010 0.00010 1.90381 A11 1.93065 0.00000 -0.00013 0.00021 0.00008 1.93073 A12 1.91956 -0.00002 0.00034 -0.00034 0.00000 1.91956 A13 1.91012 0.00002 -0.00021 0.00015 -0.00007 1.91006 A14 1.92836 -0.00003 -0.00040 0.00036 -0.00004 1.92831 A15 1.94514 -0.00000 -0.00008 0.00004 -0.00004 1.94510 A16 1.97931 -0.00000 0.00038 -0.00037 0.00002 1.97933 A17 1.85202 -0.00000 0.00009 -0.00010 -0.00001 1.85201 A18 1.91821 -0.00000 0.00006 -0.00005 0.00001 1.91822 A19 1.89555 0.00000 -0.00022 0.00026 0.00004 1.89560 A20 1.86917 0.00001 -0.00027 0.00024 -0.00002 1.86914 A21 1.95452 0.00009 0.00026 -0.00018 0.00008 1.95461 A22 1.88923 -0.00000 0.00006 0.00006 0.00012 1.88936 A23 1.87333 -0.00004 -0.00024 0.00007 -0.00017 1.87316 A24 1.89655 -0.00002 0.00008 0.00000 0.00008 1.89664 A25 1.94227 -0.00003 -0.00025 0.00012 -0.00013 1.94215 A26 1.90681 0.00001 0.00009 -0.00007 0.00001 1.90683 A27 2.14576 0.00001 -0.00033 0.00027 -0.00006 2.14570 A28 2.10975 -0.00000 0.00018 -0.00013 0.00005 2.10980 A29 2.02767 -0.00000 0.00015 -0.00014 0.00001 2.02769 A30 1.92774 0.00001 -0.00022 0.00019 -0.00003 1.92771 A31 1.93242 -0.00001 0.00004 -0.00007 -0.00002 1.93240 A32 1.91813 -0.00001 0.00010 -0.00011 -0.00001 1.91812 A33 1.89927 -0.00000 0.00002 0.00000 0.00002 1.89929 A34 1.89575 -0.00000 0.00004 -0.00000 0.00004 1.89579 A35 1.88968 0.00001 0.00002 -0.00002 0.00000 1.88968 A36 1.97861 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-0.00001 0.00053 -0.00031 0.00022 1.05756 D62 -1.02946 -0.00000 0.00042 -0.00018 0.00024 -1.02922 D63 1.96226 0.00001 -0.00016 -0.00002 -0.00018 1.96208 D64 -1.21938 0.00000 -0.00085 0.00060 -0.00026 -1.21963 D65 -2.13078 -0.00000 0.00006 -0.00028 -0.00021 -2.13099 D66 0.97077 -0.00001 -0.00063 0.00034 -0.00029 0.97048 D67 -0.07476 0.00001 -0.00032 0.00015 -0.00017 -0.07493 D68 3.02678 0.00000 -0.00101 0.00076 -0.00024 3.02654 D69 -0.00100 0.00001 0.00003 -0.00011 -0.00008 -0.00108 D70 3.14147 -0.00000 -0.00017 0.00010 -0.00007 3.14140 D71 3.13608 0.00001 0.00028 -0.00030 -0.00002 3.13605 D72 -0.00464 0.00000 0.00008 -0.00009 -0.00001 -0.00466 D73 3.14134 0.00000 0.00004 0.00003 0.00007 3.14141 D74 0.00731 0.00000 0.00013 -0.00005 0.00008 0.00738 D75 0.00416 -0.00000 -0.00020 0.00021 0.00002 0.00418 D76 -3.12987 0.00000 -0.00011 0.00013 0.00002 -3.12985 D77 -3.13890 -0.00001 -0.00013 0.00013 0.00000 -3.13889 D78 0.00285 -0.00001 -0.00014 0.00013 -0.00001 0.00284 D79 0.00184 -0.00000 0.00007 -0.00007 -0.00000 0.00184 D80 -3.13960 0.00000 0.00006 -0.00007 -0.00001 -3.13962 D81 -0.00101 0.00000 0.00016 -0.00016 -0.00000 -0.00101 D82 -3.14137 0.00000 0.00002 -0.00003 -0.00000 -3.14137 D83 3.13288 -0.00000 0.00007 -0.00008 -0.00000 3.13288 D84 -0.00747 -0.00000 -0.00007 0.00006 -0.00001 -0.00748 D85 0.00043 0.00000 -0.00048 0.00058 0.00009 0.00052 D86 -3.13588 -0.00001 -0.00051 0.00024 -0.00026 -3.13615 D87 3.13842 0.00001 0.00012 0.00005 0.00017 3.13859 D88 0.00211 -0.00000 0.00010 -0.00029 -0.00019 0.00192 D89 -3.05736 -0.00002 -0.00104 -0.00096 -0.00200 -3.05937 D90 0.08496 -0.00002 -0.00093 -0.00109 -0.00201 0.08294 D91 0.08797 -0.00002 -0.00167 -0.00041 -0.00208 0.08589 D92 -3.05289 -0.00002 -0.00155 -0.00054 -0.00209 -3.05498 D93 -3.14132 -0.00000 0.00017 -0.00019 -0.00001 -3.14134 D94 0.00167 0.00000 -0.00011 0.00013 0.00002 0.00169 D95 0.00012 -0.00000 0.00019 -0.00019 -0.00000 0.00012 D96 -3.14007 -0.00000 -0.00010 0.00013 0.00003 -3.14004 D97 3.14094 0.00000 -0.00029 0.00030 0.00001 3.14096 D98 -0.00206 0.00000 -0.00000 -0.00002 -0.00002 -0.00208 D99 -0.00187 0.00000 -0.00015 0.00017 0.00002 -0.00185 D100 3.13832 -0.00000 0.00014 -0.00015 -0.00001 3.13830 D101 -3.13705 -0.00000 -0.00002 -0.00013 -0.00014 -3.13719 D102 0.01082 -0.00001 -0.00009 -0.00020 -0.00028 0.01054 D103 0.00383 -0.00000 -0.00013 -0.00000 -0.00013 0.00369 D104 -3.13149 -0.00000 -0.00020 -0.00007 -0.00027 -3.13176 D105 3.13797 0.00000 -0.00000 0.00012 0.00011 3.13808 D106 -0.00166 0.00000 -0.00000 0.00009 0.00009 -0.00157 D107 -0.00292 0.00000 0.00011 -0.00001 0.00010 -0.00281 D108 3.14064 0.00000 0.00011 -0.00003 0.00008 3.14072 D109 -0.00219 0.00000 0.00007 0.00003 0.00010 -0.00209 D110 -3.14067 -0.00000 -0.00001 -0.00001 -0.00002 -3.14069 D111 3.13322 0.00001 0.00014 0.00010 0.00024 3.13346 D112 -0.00526 0.00000 0.00006 0.00006 0.00012 -0.00514 D113 0.00039 -0.00000 -0.00003 -0.00001 -0.00005 0.00035 D114 -3.14007 0.00000 -0.00002 -0.00001 -0.00003 -3.14010 D115 3.14000 -0.00000 -0.00003 0.00001 -0.00002 3.13997 D116 -0.00046 0.00000 -0.00002 0.00001 -0.00001 -0.00047 D117 -0.00041 -0.00000 0.00001 -0.00005 -0.00004 -0.00045 D118 -3.14097 -0.00001 -0.00007 -0.00003 -0.00010 -3.14107 D119 3.13808 -0.00000 0.00009 -0.00001 0.00008 3.13816 D120 -0.00248 -0.00000 0.00002 0.00000 0.00002 -0.00246 D121 0.00130 0.00000 -0.00003 0.00004 0.00001 0.00131 D122 -3.14132 0.00001 0.00005 0.00003 0.00007 -3.14125 D123 -3.14142 0.00000 -0.00004 0.00003 -0.00001 -3.14142 D124 -0.00086 0.00000 0.00003 0.00002 0.00005 -0.00080 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.008918 0.000006 NO RMS Displacement 0.001635 0.000004 NO Predicted change in Energy=-6.293025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762451 -1.777660 2.576642 2 9 0 -3.576506 -1.128085 1.748326 3 9 0 -7.050347 -1.128919 -1.413097 4 8 0 -0.881643 0.266137 -1.283725 5 7 0 -2.117654 2.065432 0.702964 6 7 0 1.550454 -1.022944 0.243962 7 7 0 -1.795651 2.767630 -0.419741 8 7 0 -3.444312 3.818356 0.719075 9 7 0 8.662765 1.009740 -1.652258 10 6 0 -1.572354 -0.220119 -0.147816 11 6 0 -0.893644 -1.577843 0.262210 12 6 0 -1.438788 0.811453 1.008638 13 6 0 -3.057923 -0.468732 -0.480516 14 6 0 -0.817038 -2.551192 -0.928618 15 6 0 0.478802 -1.403015 0.873578 16 6 0 -3.986958 -0.906166 0.468919 17 6 0 -3.547641 -0.267476 -1.777075 18 6 0 2.664713 -0.993178 1.065846 19 6 0 -5.326944 -1.135425 0.190348 20 6 0 -4.885125 -0.483794 -2.109050 21 6 0 -3.101092 2.708529 1.361988 22 6 0 2.424820 -1.371001 2.365838 23 6 0 -5.752627 -0.914330 -1.113875 24 6 0 3.959228 -0.571765 0.499937 25 6 0 -2.622565 3.803992 -0.363162 26 6 0 5.145849 -0.613088 1.255060 27 6 0 4.022512 -0.113598 -0.828455 28 6 0 6.354744 -0.207628 0.707773 29 6 0 5.226851 0.293713 -1.386993 30 6 0 6.404463 0.250448 -0.621248 31 6 0 7.649536 0.669249 -1.190544 32 1 0 -1.534370 -2.017215 1.031229 33 1 0 -0.379694 1.025379 1.165563 34 1 0 -1.868276 0.427032 1.932702 35 1 0 -0.166245 -2.150749 -1.706813 36 1 0 -1.809465 -2.722212 -1.352543 37 1 0 -0.415182 -3.512692 -0.598084 38 1 0 -1.068512 1.223930 -1.353891 39 1 0 -2.850358 0.060652 -2.538122 40 1 0 -6.007305 -1.472587 0.962559 41 1 0 -5.251735 -0.324563 -3.116471 42 1 0 -3.522684 2.342929 2.287523 43 1 0 3.114096 -1.428472 3.195132 44 1 0 -2.624857 4.570195 -1.125967 45 1 0 5.131481 -0.969937 2.279024 46 1 0 3.112116 -0.080550 -1.414428 47 1 0 7.262073 -0.245329 1.300452 48 1 0 5.262136 0.646279 -2.412015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464818 0.000000 3 F 8.796517 4.697039 0.000000 4 O 4.667182 4.289461 6.325806 0.000000 5 N 5.155097 3.663275 6.246043 2.951630 0.000000 6 N 2.575255 5.344144 8.759615 3.148119 4.817028 7 N 6.015135 4.800890 6.616772 2.799883 1.362803 8 N 7.243122 5.054119 6.482683 4.816300 2.198414 9 N 9.384463 12.881537 15.859790 9.580422 11.085079 10 C 3.911511 2.904545 5.695197 1.415562 2.498984 11 C 2.852923 3.099769 6.396341 2.406309 3.868580 12 C 3.742672 2.979728 6.412444 2.421303 1.458342 13 C 5.065053 2.381473 4.152711 2.433386 2.950715 14 C 3.921733 4.099504 6.411843 2.840355 5.066249 15 C 1.766704 4.157678 7.873506 3.048087 4.335991 16 C 5.268671 1.361838 3.602215 3.753536 3.518448 17 C 6.309707 3.629040 3.625398 2.763273 3.692955 18 C 2.552747 6.279872 10.027262 4.436553 5.688393 19 C 6.571727 2.343370 2.353975 4.888555 4.561557 20 C 7.451504 4.123948 2.364048 4.155890 4.697327 21 C 6.043860 3.885214 6.166338 4.229779 1.347233 22 C 1.724320 6.037900 10.203811 5.189628 5.933658 23 C 7.537340 3.601859 1.348947 5.014861 5.039139 24 C 3.998283 7.658672 11.188425 5.226621 6.627558 25 C 7.159303 5.449199 6.711276 4.049032 2.100988 26 C 4.724085 8.751458 12.495293 6.599177 7.761299 27 C 4.999178 8.087896 11.134671 4.939860 6.692911 28 C 6.101754 10.027947 13.603064 7.520361 8.772021 29 C 6.319165 9.452556 12.359375 6.109429 7.838919 30 C 6.794999 10.350602 13.548490 7.316178 8.813295 31 C 8.222590 11.742716 14.811128 8.541206 10.046527 32 H 2.778682 2.339893 6.098344 3.316437 4.137147 33 H 3.339561 3.898285 7.469144 2.612933 2.077550 34 H 3.492285 2.317419 6.361542 3.368194 2.063686 35 H 4.398824 4.961220 6.965721 2.555804 5.233661 36 H 4.790138 3.908844 5.478056 3.129827 5.219351 37 H 3.804739 4.602821 7.097326 3.868751 5.975500 38 H 5.273619 4.630956 6.428200 0.978372 2.457534 39 H 6.526300 4.507108 4.507845 2.343411 3.880804 40 H 6.966199 2.577770 2.617210 5.860150 5.264443 41 H 8.407941 5.207523 2.604510 4.775520 5.488408 42 H 5.951909 3.513057 6.180026 4.903261 2.135870 43 H 2.456561 6.851834 11.164292 6.236809 6.766792 44 H 8.091874 6.452719 7.221309 4.646353 3.142623 45 H 4.453022 8.725576 12.730042 7.097797 8.015446 46 H 4.932519 7.472483 10.216395 4.010909 6.036479 47 H 6.798660 10.883687 14.594158 8.559187 9.678630 48 H 7.142082 9.928665 12.479840 6.258081 8.135010 6 7 8 9 10 6 N 0.000000 7 N 5.099545 0.000000 8 N 6.972202 2.262523 0.000000 9 N 7.636257 10.676504 12.652780 0.000000 10 C 3.248068 3.008396 4.534866 10.417944 0.000000 11 C 2.506364 4.490190 5.986117 10.083934 1.572317 12 C 3.589611 2.448315 3.625940 10.448017 1.555431 13 C 4.697781 3.474343 4.468494 11.871536 1.542534 14 C 3.052131 5.431989 7.084392 10.152367 2.571781 15 C 1.299734 4.923422 6.532795 8.898229 2.578707 16 C 5.543210 4.369018 4.762159 12.968638 2.584828 17 C 5.535873 3.758150 4.789099 12.277657 2.560954 18 C 1.384902 6.020423 7.784042 6.883051 4.474744 19 C 6.878526 5.298686 5.325768 14.272662 3.879316 20 C 6.873429 4.792742 5.346282 13.637618 3.858811 21 C 6.067186 2.209576 1.327725 12.262132 3.632290 22 C 2.321211 6.534531 8.005497 7.792623 4.860081 23 C 7.429031 5.449432 5.575513 14.553193 4.346250 24 C 2.463997 6.716844 8.610087 5.408915 5.580469 25 C 6.409523 1.327040 1.358938 11.697362 4.164467 26 C 3.757283 7.900546 9.680695 4.843011 6.874354 27 C 2.843952 6.505347 8.579544 4.844840 5.637122 28 C 4.895004 8.749422 10.593875 3.518336 7.973147 29 C 4.231961 7.508087 9.594149 3.519739 6.930279 30 C 5.092300 8.580132 10.560530 2.596042 8.004697 31 C 6.490002 9.706127 11.689182 1.164365 9.323170 32 H 3.335341 5.006827 6.148106 10.970192 2.149684 33 H 2.961494 2.748374 4.170367 9.471347 2.167642 34 H 4.079459 3.319286 3.931648 11.139762 2.198847 35 H 2.832758 5.338723 7.229168 9.377797 2.852183 36 H 4.089669 5.568543 7.052897 11.121371 2.787124 37 H 3.282013 6.432724 8.040821 10.196705 3.518924 38 H 3.802704 1.945347 4.083217 9.738206 1.947756 39 H 5.318018 3.595508 5.008239 11.586092 2.725012 40 H 7.605148 6.134184 5.884072 15.106626 4.740295 41 H 7.619056 5.364562 5.928066 14.054807 4.728813 42 H 6.421990 3.239180 2.154775 12.875730 4.037806 43 H 3.364347 7.401364 8.756299 7.760785 5.882026 44 H 7.112884 2.106081 2.154286 11.847541 5.001164 45 H 4.119228 8.320931 9.945120 5.643055 7.168903 46 H 2.465189 5.760877 7.920862 5.661713 4.854693 47 H 5.860329 9.699451 11.466395 3.500804 8.952386 48 H 4.859743 7.634241 9.781004 3.503371 7.251724 11 12 13 14 15 11 C 0.000000 12 C 2.561848 0.000000 13 C 2.542808 2.545201 0.000000 14 C 1.539919 3.930256 3.091763 0.000000 15 C 1.512594 2.932449 3.900625 2.499084 0.000000 16 C 3.172140 3.120045 1.398528 3.835051 4.511499 17 C 3.594363 3.656712 1.400497 3.659431 4.952540 18 C 3.694532 4.483156 5.951037 4.304403 2.232295 19 C 4.455900 4.424668 2.458251 4.857544 5.851931 20 C 4.769879 4.824405 2.447656 4.713479 6.205864 21 C 4.945232 2.546961 3.673101 6.174824 5.473480 22 C 3.934493 4.640320 6.243099 4.770318 2.452520 23 C 5.093484 5.108091 2.803771 5.203238 6.558924 24 C 4.961761 5.595592 7.086064 5.363918 3.597770 25 C 5.687214 3.498350 4.296449 6.630839 6.185542 26 C 6.196126 6.741475 8.386593 6.639332 4.748773 27 C 5.244250 5.835789 7.097869 5.419700 4.137318 28 C 7.390206 7.865633 9.490969 7.720397 5.998595 29 C 6.609315 7.101961 8.369020 6.695684 5.525671 30 C 7.575322 8.030432 9.490720 7.752015 6.331027 31 C 8.952421 9.351698 10.791145 9.062159 7.744308 32 H 1.093145 2.830372 2.646580 2.154228 2.110676 33 H 2.803026 1.091820 3.480640 4.167581 2.592175 34 H 2.785673 1.089097 2.835714 4.261699 3.159049 35 H 2.175864 4.215172 3.562974 1.090629 2.762898 36 H 2.180766 4.266071 2.719789 1.092644 3.454281 37 H 2.170869 4.725204 4.032814 1.093262 2.723184 38 H 3.239181 2.426682 2.754205 3.807315 3.775797 39 H 3.788833 3.890468 2.134730 3.680574 4.986514 40 H 5.162470 5.107867 3.433518 5.628393 6.487090 41 H 5.655012 5.731110 3.432471 5.423202 7.065593 42 H 5.136749 2.885063 3.972843 6.451086 5.660673 43 H 4.968533 5.525103 7.247434 5.806861 3.512127 44 H 6.536245 4.482347 5.098523 7.349919 7.022116 45 H 6.382728 6.925002 8.656361 6.940765 4.879576 46 H 4.593378 5.232365 6.252380 4.666727 3.730715 47 H 8.328821 8.769659 10.474926 8.692399 6.894580 48 H 7.070490 7.525326 8.613786 7.027136 6.154268 16 17 18 19 20 16 C 0.000000 17 C 2.376007 0.000000 18 C 6.678969 6.870385 0.000000 19 C 1.387704 2.791059 8.040728 0.000000 20 C 2.762431 1.394943 8.206064 2.430444 0.000000 21 C 3.827317 4.348532 6.858195 4.593816 5.042005 22 C 6.702632 7.351992 1.374874 8.054694 8.616674 23 C 2.371263 2.391698 8.695345 1.389636 1.388631 24 C 7.953280 7.850507 1.474317 9.308413 9.221558 25 C 4.973883 4.408147 7.280811 5.658434 5.152903 26 C 9.171264 9.213581 2.517202 10.539727 10.580851 27 C 8.152482 7.630910 2.491115 9.460150 9.006829 28 C 10.368019 10.209568 3.789675 11.729892 11.590747 29 C 9.475146 8.801068 3.773202 10.766291 10.167494 30 C 10.512271 10.032375 4.287029 11.840829 11.410848 31 C 11.859332 11.251589 5.718690 13.173942 12.621050 32 H 2.750602 3.873166 4.322285 3.983498 4.841517 33 H 4.150728 4.512924 3.654166 5.485928 5.770582 34 H 2.899809 4.130987 4.828709 4.176057 5.125109 35 H 4.569534 3.871110 4.128187 5.591325 5.020793 36 H 3.370048 3.037633 5.371818 4.155847 3.878466 37 H 4.548632 4.661947 4.313046 5.513477 5.606927 38 H 4.046884 2.923946 4.970681 5.107394 4.248897 39 H 3.356917 1.083081 6.671968 3.874097 2.149605 40 H 2.155531 3.873994 8.685873 1.082995 3.416399 41 H 3.846159 2.168220 8.978250 3.405614 1.083815 42 H 3.752265 4.830713 7.134843 4.444372 5.401524 43 H 7.624304 8.393419 2.219298 8.964695 9.644392 44 H 5.864257 4.967749 7.983402 6.448880 5.622995 45 H 9.296584 9.605860 2.749052 10.666237 10.946411 46 H 7.390906 6.672242 2.680451 8.654814 8.037473 47 H 11.299065 11.239287 4.663694 12.669173 12.618875 48 H 9.810995 8.879768 4.640037 11.048773 10.214488 21 22 23 24 25 21 C 0.000000 22 C 6.941613 0.000000 23 C 5.126953 8.898741 0.000000 24 C 7.832725 2.544558 9.850983 0.000000 25 C 2.098849 7.726842 5.711691 7.950609 0.000000 26 C 8.891378 3.035171 11.157033 1.407121 9.081712 27 C 7.969202 3.786448 9.812033 1.406608 7.727940 28 C 9.916895 4.421190 12.264023 2.431931 9.891010 29 C 9.096310 4.970552 11.049113 2.432370 8.659308 30 C 10.016534 5.233482 12.222693 2.812874 9.704716 31 C 11.236106 6.641395 13.495613 4.244551 10.771594 32 H 4.989657 4.227760 4.859169 5.705367 6.083990 33 H 3.205867 3.879252 6.150344 4.671207 3.884348 34 H 2.655330 4.674527 5.115571 6.083602 4.152565 35 H 6.453174 4.889592 5.752215 4.937860 6.580109 36 H 6.207248 5.794938 4.344413 6.429146 6.650665 37 H 7.054048 4.630042 5.958678 5.384252 7.646018 38 H 3.702892 5.724808 5.154677 5.651493 3.170700 39 H 4.720697 7.343430 3.376719 7.483329 4.335313 40 H 5.107578 8.548698 2.165200 10.017848 6.407518 41 H 5.820783 9.491062 2.146883 9.898553 5.615889 42 H 1.080749 7.012290 5.210748 8.226172 3.157697 43 H 7.687896 1.079876 9.871710 2.951655 8.541042 44 H 3.143647 8.543404 6.313723 8.510786 1.081177 45 H 9.063515 2.737590 11.400818 2.167457 9.481390 46 H 7.354685 4.053154 8.908939 2.150276 7.005811 47 H 10.776096 5.079488 13.253639 3.414113 10.810674 48 H 9.404231 5.911655 11.200254 3.414772 8.737131 26 27 28 29 30 26 C 0.000000 27 C 2.419175 0.000000 28 C 1.387569 2.794305 0.000000 29 C 2.794511 1.388632 2.431364 0.000000 30 C 2.418746 2.418502 1.406628 1.405349 0.000000 31 C 3.727440 3.728171 2.459472 2.459476 1.431677 32 H 6.829861 6.161260 8.100453 7.543360 8.420097 33 H 5.764045 4.965158 6.861671 6.203565 7.058186 34 H 7.123131 6.528220 8.337944 7.834473 8.659795 35 H 6.273391 4.739956 7.220058 5.929853 7.079435 36 H 7.721684 6.410265 8.787625 7.655503 8.765849 37 H 6.539642 5.594644 7.645954 6.851542 7.789051 38 H 6.985667 5.289952 7.836106 6.363804 7.571643 39 H 8.875894 7.084467 9.764308 8.162152 9.453155 40 H 11.190047 10.278707 12.429211 11.612341 12.630489 41 H 11.282876 9.554643 12.220838 10.638333 11.934141 42 H 9.216696 8.524894 10.323010 9.708538 10.554035 43 H 2.925192 4.329360 4.263709 5.331559 5.311312 44 H 9.639480 8.137195 10.335542 8.944593 10.022153 45 H 1.084459 3.408747 2.132210 3.878864 3.394319 46 H 3.397916 1.083180 3.877438 2.147773 3.402681 47 H 2.148420 3.878705 1.084406 3.413950 2.161995 48 H 3.879042 2.149824 3.414092 1.084536 2.160657 31 32 33 34 35 31 C 0.000000 32 H 9.823313 0.000000 33 H 8.375357 3.257100 0.000000 34 H 10.020084 2.626498 1.778313 0.000000 35 H 8.324984 3.063734 4.287645 4.773671 0.000000 36 H 10.049923 2.501013 4.735985 4.551267 1.775458 37 H 9.103808 2.478648 4.868861 4.902834 1.773735 38 H 8.737203 4.051029 2.619455 3.475106 3.510997 39 H 10.603497 4.334699 4.555455 4.592057 3.575728 40 H 13.990447 4.506493 6.160443 4.656317 6.457819 41 H 13.082036 5.821279 6.625327 6.124282 5.584291 42 H 11.820179 4.954041 3.587912 2.556095 6.885749 43 H 6.648669 5.161136 4.727272 5.464490 5.942338 44 H 10.990209 7.016881 4.780960 5.205157 7.180058 45 H 4.589710 6.862022 5.966081 7.146192 6.734026 46 H 4.604400 5.596583 4.480198 6.022061 3.888298 47 H 2.681723 8.977164 7.747870 9.176878 8.237365 48 H 2.681827 8.071098 6.691265 8.352689 6.147194 36 37 38 39 40 36 H 0.000000 37 H 1.771466 0.000000 38 H 4.015103 4.840834 0.000000 39 H 3.198966 4.739474 2.435282 0.000000 40 H 4.954101 6.153817 6.085131 4.957005 0.000000 41 H 4.550757 6.316541 4.796236 2.499898 4.304338 42 H 6.468450 7.229909 4.531557 5.380303 4.742050 43 H 6.826168 5.584645 6.724809 8.406093 9.390755 44 H 7.341348 8.396093 3.697518 4.730858 7.233126 45 H 8.027171 6.746023 7.513390 9.379593 11.227568 46 H 5.586069 4.988773 4.379838 6.069079 9.526367 47 H 9.770678 8.556889 8.865828 10.820792 13.330293 48 H 7.904224 7.267691 6.444410 8.134582 11.953144 41 42 43 44 45 41 H 0.000000 42 H 6.269631 0.000000 43 H 10.537650 7.687266 0.000000 44 H 5.900953 4.173573 9.359031 0.000000 45 H 11.719175 9.266591 2.262597 10.121650 0.000000 46 H 8.538765 7.974851 4.802597 7.390906 4.302376 47 H 13.270678 11.134826 4.711194 11.261801 2.453994 48 H 10.582074 10.106302 6.352854 8.902567 4.963373 46 47 48 46 H 0.000000 47 H 4.961841 0.000000 48 H 2.479122 4.310119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691484 0.0621553 0.0589482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7409150616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000010 -0.000029 0.000025 Rot= 1.000000 -0.000038 0.000003 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1282 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3166 599. Error on total polarization charges = 0.01004 SCF Done: E(RB3LYP) = -1795.44203767 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000019539 -0.000025282 0.000074682 2 9 -0.000001971 0.000000179 0.000005605 3 9 0.000018241 0.000001754 -0.000000872 4 8 -0.000024816 -0.000052172 0.000003454 5 7 0.000042317 -0.000035140 -0.000045432 6 7 -0.000012003 0.000001532 -0.000037521 7 7 -0.000030153 -0.000036506 0.000040019 8 7 -0.000076716 0.000060365 0.000029539 9 7 0.000031717 0.000034013 -0.000049223 10 6 0.000047179 0.000039582 -0.000066813 11 6 -0.000004604 -0.000029150 0.000039404 12 6 -0.000003331 0.000000484 0.000040309 13 6 -0.000000451 -0.000020022 0.000093243 14 6 0.000001140 0.000020040 0.000018720 15 6 0.000008550 0.000039349 -0.000086022 16 6 0.000010864 0.000017074 -0.000053590 17 6 -0.000016399 -0.000005294 -0.000018784 18 6 0.000020083 0.000010588 0.000007340 19 6 0.000013907 -0.000004586 0.000009215 20 6 0.000042335 0.000016809 -0.000013119 21 6 -0.000000944 0.000045776 -0.000041418 22 6 -0.000026297 -0.000010888 -0.000022212 23 6 -0.000050270 -0.000007508 0.000012971 24 6 -0.000032839 0.000005235 -0.000007393 25 6 0.000024068 -0.000018111 0.000047434 26 6 -0.000015874 -0.000010463 0.000026868 27 6 0.000005230 -0.000021107 0.000015042 28 6 0.000063049 0.000010190 -0.000000526 29 6 -0.000010932 0.000013036 -0.000030694 30 6 -0.000013476 0.000016221 -0.000024306 31 6 -0.000030411 -0.000051323 0.000089314 32 1 -0.000007789 0.000012107 -0.000021206 33 1 -0.000002101 -0.000014822 0.000005385 34 1 0.000013430 -0.000002333 0.000003976 35 1 0.000006636 0.000000293 -0.000020143 36 1 0.000002885 0.000004909 0.000002718 37 1 0.000002407 0.000004652 -0.000000849 38 1 0.000009081 -0.000000477 0.000003416 39 1 -0.000008474 -0.000001753 -0.000007574 40 1 -0.000000054 -0.000000482 -0.000001449 41 1 -0.000001162 0.000002734 -0.000000624 42 1 0.000009913 -0.000006640 -0.000012807 43 1 -0.000016411 -0.000014059 -0.000000607 44 1 -0.000001858 -0.000004270 0.000014044 45 1 0.000009466 0.000013893 -0.000022715 46 1 -0.000002537 0.000002744 -0.000000322 47 1 -0.000008944 -0.000000517 -0.000007348 48 1 -0.000001220 -0.000000657 0.000010871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093243 RMS 0.000027614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078858 RMS 0.000017280 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= -4.76D-07 DEPred=-6.29D-07 R= 7.57D-01 Trust test= 7.57D-01 RLast= 7.82D-03 DXMaxT set to 3.63D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00175 0.00243 0.00360 0.00625 0.00713 Eigenvalues --- 0.00946 0.01053 0.01172 0.01451 0.01485 Eigenvalues --- 0.01582 0.01665 0.01730 0.01747 0.01905 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02109 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02328 0.02416 0.02442 0.02535 Eigenvalues --- 0.02897 0.03194 0.03748 0.04801 0.04943 Eigenvalues --- 0.05061 0.05485 0.05513 0.05619 0.05790 Eigenvalues --- 0.06608 0.06975 0.07943 0.09366 0.12855 Eigenvalues --- 0.14712 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16010 Eigenvalues --- 0.16014 0.16069 0.16101 0.16160 0.17061 Eigenvalues --- 0.17481 0.18961 0.19170 0.21897 0.22218 Eigenvalues --- 0.22531 0.23037 0.23238 0.23626 0.24102 Eigenvalues --- 0.24148 0.24603 0.24849 0.24928 0.24999 Eigenvalues --- 0.25003 0.25077 0.25163 0.25429 0.25597 Eigenvalues --- 0.26316 0.26928 0.27463 0.28457 0.29289 Eigenvalues --- 0.30651 0.31492 0.32156 0.33265 0.34420 Eigenvalues --- 0.34521 0.34577 0.34641 0.34856 0.35099 Eigenvalues --- 0.35264 0.35425 0.35436 0.35526 0.35569 Eigenvalues --- 0.35596 0.35632 0.35673 0.35883 0.36013 Eigenvalues --- 0.36391 0.38723 0.40727 0.41128 0.41668 Eigenvalues --- 0.42282 0.42455 0.43145 0.44870 0.45373 Eigenvalues --- 0.45915 0.46142 0.46693 0.46847 0.46972 Eigenvalues --- 0.47294 0.47530 0.48032 0.48626 0.51093 Eigenvalues --- 0.51872 0.52563 0.53691 0.54376 0.59241 Eigenvalues --- 0.60536 0.64614 1.25897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.31135067D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99332 0.16985 0.20737 -0.25966 -0.12192 RFO-DIIS coefs: -0.02017 0.02700 -0.01202 0.01624 Iteration 1 RMS(Cart)= 0.00148858 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33859 0.00006 -0.00007 0.00015 0.00008 3.33866 R2 3.25849 -0.00003 0.00016 -0.00015 0.00001 3.25851 R3 2.57350 0.00000 0.00006 -0.00003 0.00003 2.57353 R4 2.54914 -0.00002 -0.00011 0.00003 -0.00008 2.54906 R5 2.67502 -0.00003 -0.00003 -0.00004 -0.00007 2.67495 R6 1.84885 -0.00000 0.00003 -0.00002 0.00001 1.84887 R7 2.57533 -0.00007 0.00014 -0.00023 -0.00008 2.57524 R8 2.75587 0.00002 0.00003 -0.00001 0.00002 2.75589 R9 2.54590 0.00005 -0.00003 0.00010 0.00007 2.54598 R10 2.45614 -0.00000 -0.00007 0.00005 -0.00002 2.45612 R11 2.61708 0.00002 -0.00005 0.00004 -0.00001 2.61707 R12 2.50774 0.00002 -0.00001 0.00003 0.00002 2.50776 R13 2.50904 0.00000 -0.00002 -0.00003 -0.00005 2.50898 R14 2.56802 0.00000 -0.00007 0.00005 -0.00002 2.56800 R15 2.20033 0.00006 -0.00005 0.00006 0.00001 2.20034 R16 2.97125 -0.00003 0.00024 -0.00024 0.00000 2.97125 R17 2.93934 0.00003 -0.00001 0.00006 0.00004 2.93938 R18 2.91497 -0.00001 -0.00003 0.00008 0.00005 2.91502 R19 2.91003 -0.00002 0.00006 -0.00006 -0.00001 2.91002 R20 2.85839 -0.00003 0.00009 -0.00011 -0.00002 2.85836 R21 2.06574 -0.00001 0.00004 -0.00006 -0.00002 2.06573 R22 2.06324 -0.00000 0.00001 -0.00000 0.00001 2.06325 R23 2.05810 -0.00000 0.00005 -0.00006 -0.00001 2.05808 R24 2.64284 -0.00004 0.00003 -0.00003 -0.00001 2.64283 R25 2.64656 0.00003 -0.00007 0.00008 0.00001 2.64657 R26 2.06099 0.00002 -0.00006 0.00007 0.00001 2.06100 R27 2.06480 -0.00001 0.00002 -0.00003 -0.00001 2.06478 R28 2.06597 -0.00000 0.00001 -0.00002 -0.00001 2.06596 R29 2.62238 -0.00000 -0.00004 -0.00000 -0.00004 2.62234 R30 2.63606 -0.00002 0.00002 -0.00004 -0.00002 2.63604 R31 2.04673 -0.00000 0.00002 -0.00001 0.00000 2.04673 R32 2.59814 0.00001 -0.00002 0.00002 0.00000 2.59814 R33 2.78606 -0.00001 0.00005 -0.00002 0.00003 2.78608 R34 2.62603 0.00000 0.00005 0.00000 0.00005 2.62608 R35 2.04656 -0.00000 0.00000 0.00000 0.00001 2.04657 R36 2.62413 0.00002 -0.00003 0.00004 0.00001 2.62414 R37 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R38 2.04232 -0.00002 0.00005 -0.00007 -0.00002 2.04230 R39 2.04067 -0.00001 0.00001 -0.00002 -0.00001 2.04066 R40 2.65907 0.00002 -0.00007 0.00009 0.00002 2.65909 R41 2.65810 -0.00001 0.00002 0.00001 0.00003 2.65814 R42 2.04313 -0.00001 0.00004 -0.00006 -0.00001 2.04311 R43 2.62213 0.00003 -0.00005 0.00005 -0.00000 2.62212 R44 2.04933 -0.00002 0.00007 -0.00009 -0.00002 2.04931 R45 2.62413 0.00000 -0.00001 -0.00001 -0.00002 2.62411 R46 2.04691 0.00000 -0.00000 -0.00001 -0.00001 2.04690 R47 2.65814 -0.00001 -0.00000 0.00002 0.00002 2.65816 R48 2.04923 -0.00001 0.00003 -0.00003 -0.00000 2.04923 R49 2.65572 0.00002 -0.00004 0.00005 0.00001 2.65573 R50 2.04948 -0.00001 0.00004 -0.00003 0.00000 2.04948 R51 2.70548 -0.00002 0.00006 -0.00009 -0.00003 2.70545 A1 1.55772 -0.00003 0.00007 -0.00012 -0.00005 1.55767 A2 1.87615 0.00001 0.00016 -0.00022 -0.00006 1.87609 A3 2.10104 0.00003 0.00022 -0.00008 0.00014 2.10118 A4 1.90658 -0.00004 -0.00010 0.00004 -0.00006 1.90652 A5 2.27539 0.00000 -0.00011 0.00004 -0.00007 2.27533 A6 1.96296 -0.00003 0.00017 -0.00018 -0.00001 1.96295 A7 1.79265 0.00001 0.00032 -0.00034 -0.00001 1.79264 A8 1.79310 -0.00008 0.00048 -0.00059 -0.00011 1.79299 A9 1.87052 -0.00002 0.00015 -0.00021 -0.00006 1.87046 A10 1.90381 0.00005 0.00004 0.00015 0.00018 1.90400 A11 1.93073 -0.00001 -0.00003 0.00008 0.00005 1.93077 A12 1.91956 -0.00002 0.00020 -0.00028 -0.00008 1.91948 A13 1.91006 0.00001 -0.00012 0.00003 -0.00009 1.90997 A14 1.92831 -0.00001 -0.00021 0.00022 0.00000 1.92831 A15 1.94510 0.00001 -0.00007 0.00005 -0.00002 1.94508 A16 1.97933 -0.00001 0.00019 -0.00024 -0.00005 1.97928 A17 1.85201 -0.00001 0.00005 -0.00009 -0.00005 1.85196 A18 1.91822 -0.00001 0.00003 -0.00005 -0.00002 1.91820 A19 1.89560 0.00000 -0.00002 0.00011 0.00009 1.89568 A20 1.86914 0.00001 -0.00020 0.00026 0.00006 1.86920 A21 1.95461 0.00004 0.00011 -0.00004 0.00007 1.95468 A22 1.88936 0.00000 0.00008 0.00004 0.00013 1.88948 A23 1.87316 -0.00002 -0.00015 0.00005 -0.00009 1.87307 A24 1.89664 -0.00001 0.00003 -0.00001 0.00001 1.89665 A25 1.94215 -0.00001 -0.00018 0.00009 -0.00009 1.94206 A26 1.90683 -0.00000 0.00011 -0.00014 -0.00003 1.90680 A27 2.14570 0.00003 -0.00013 0.00017 0.00004 2.14574 A28 2.10980 -0.00002 0.00006 -0.00009 -0.00003 2.10977 A29 2.02769 -0.00001 0.00007 -0.00008 -0.00002 2.02767 A30 1.92771 0.00002 -0.00025 0.00025 -0.00000 1.92770 A31 1.93240 -0.00001 0.00004 -0.00007 -0.00003 1.93237 A32 1.91812 -0.00001 0.00008 -0.00010 -0.00002 1.91810 A33 1.89929 -0.00000 0.00005 -0.00003 0.00002 1.89931 A34 1.89579 -0.00000 0.00007 -0.00004 0.00003 1.89582 A35 1.88968 0.00001 0.00002 -0.00001 0.00001 1.88969 A36 1.97861 0.00002 -0.00012 0.00015 0.00003 1.97864 A37 2.10690 -0.00004 0.00017 -0.00017 -0.00000 2.10690 A38 2.19706 0.00001 -0.00006 0.00002 -0.00003 2.19703 A39 2.08122 -0.00000 -0.00003 0.00003 0.00001 2.08122 A40 2.04059 -0.00001 0.00007 -0.00009 -0.00002 2.04057 A41 2.16138 0.00001 -0.00005 0.00006 0.00001 2.16139 A42 2.13330 0.00001 -0.00004 0.00005 0.00001 2.13331 A43 2.05888 0.00001 -0.00013 0.00010 -0.00003 2.05885 A44 2.09097 -0.00001 0.00018 -0.00016 0.00002 2.09099 A45 1.99857 0.00000 -0.00003 0.00002 -0.00001 1.99856 A46 2.07693 -0.00001 -0.00002 0.00001 -0.00001 2.07692 A47 2.20768 0.00001 0.00005 -0.00003 0.00002 2.20770 A48 2.04644 0.00000 0.00002 -0.00000 0.00002 2.04646 A49 2.11171 -0.00000 0.00004 -0.00001 0.00003 2.11174 A50 2.12504 -0.00000 -0.00006 0.00001 -0.00005 2.12499 A51 2.06748 -0.00000 0.00003 -0.00002 0.00002 2.06749 A52 2.12087 0.00000 0.00004 -0.00002 0.00002 2.12090 A53 2.09483 -0.00000 -0.00007 0.00003 -0.00004 2.09479 A54 1.92926 0.00006 -0.00022 0.00032 0.00010 1.92936 A55 2.14384 -0.00004 0.00009 -0.00018 -0.00009 2.14375 A56 2.21006 -0.00002 0.00013 -0.00014 -0.00001 2.21005 A57 1.92689 0.00003 -0.00010 0.00013 0.00004 1.92693 A58 2.10473 -0.00003 0.00013 -0.00018 -0.00005 2.10468 A59 2.25155 0.00000 -0.00004 0.00005 0.00002 2.25157 A60 2.06868 0.00001 -0.00002 0.00004 0.00002 2.06870 A61 2.08443 0.00000 0.00005 -0.00002 0.00002 2.08445 A62 2.13007 -0.00001 -0.00003 -0.00001 -0.00004 2.13003 A63 2.12477 0.00002 0.00000 0.00002 0.00002 2.12479 A64 2.08876 -0.00002 -0.00002 -0.00001 -0.00003 2.08872 A65 2.06966 -0.00001 0.00002 -0.00001 0.00001 2.06967 A66 2.00315 0.00004 -0.00049 0.00058 0.00008 2.00324 A67 2.12314 -0.00002 0.00024 -0.00029 -0.00005 2.12309 A68 2.15688 -0.00002 0.00026 -0.00029 -0.00003 2.15685 A69 2.11118 0.00000 -0.00001 0.00001 -0.00000 2.11118 A70 2.10041 0.00001 -0.00003 0.00007 0.00004 2.10045 A71 2.07158 -0.00001 0.00004 -0.00008 -0.00004 2.07155 A72 2.11112 0.00001 -0.00007 0.00006 -0.00001 2.11111 A73 2.07489 -0.00001 -0.00008 0.00004 -0.00003 2.07486 A74 2.09717 -0.00000 0.00015 -0.00010 0.00004 2.09721 A75 2.09280 -0.00001 0.00007 -0.00009 -0.00002 2.09278 A76 2.09814 0.00001 0.00004 -0.00002 0.00002 2.09816 A77 2.09225 0.00001 -0.00010 0.00010 -0.00000 2.09225 A78 2.09272 -0.00001 0.00010 -0.00010 -0.00000 2.09272 A79 2.09870 0.00000 -0.00001 0.00001 0.00000 2.09870 A80 2.09177 0.00000 -0.00009 0.00009 -0.00000 2.09177 A81 2.08889 0.00001 -0.00010 0.00013 0.00002 2.08891 A82 2.09636 -0.00002 0.00003 -0.00008 -0.00005 2.09632 A83 2.09793 0.00001 0.00007 -0.00005 0.00002 2.09795 A84 3.14037 0.00007 0.00011 0.00111 0.00122 3.14159 A85 3.14139 -0.00001 -0.00006 0.00038 0.00032 3.14170 D1 0.00648 0.00000 0.00004 0.00011 0.00016 0.00663 D2 3.11266 0.00000 -0.00018 0.00025 0.00007 3.11274 D3 -0.00370 -0.00000 0.00012 -0.00022 -0.00010 -0.00380 D4 3.13345 0.00000 0.00022 -0.00003 0.00020 3.13364 D5 -2.79729 0.00001 -0.00102 0.00037 -0.00066 -2.79794 D6 -0.71970 -0.00000 -0.00068 -0.00001 -0.00069 -0.72039 D7 1.40477 0.00001 -0.00094 0.00041 -0.00054 1.40424 D8 3.12133 0.00002 0.00088 0.00020 0.00108 3.12241 D9 -0.00204 0.00001 0.00009 0.00009 0.00018 -0.00186 D10 -0.98856 -0.00001 0.00082 -0.00041 0.00041 -0.98815 D11 1.10202 -0.00000 0.00098 -0.00042 0.00056 1.10258 D12 -3.12494 -0.00001 0.00108 -0.00053 0.00054 -3.12440 D13 2.13045 -0.00000 0.00180 -0.00027 0.00153 2.13198 D14 -2.06216 0.00000 0.00196 -0.00028 0.00167 -2.06048 D15 -0.00593 -0.00000 0.00206 -0.00040 0.00166 -0.00428 D16 -0.00284 -0.00001 -0.00007 0.00010 0.00003 -0.00281 D17 -3.13827 -0.00000 -0.00024 0.00005 -0.00019 -3.13846 D18 -3.12379 -0.00001 -0.00097 -0.00003 -0.00099 -3.12479 D19 0.02396 -0.00001 -0.00114 -0.00008 -0.00121 0.02274 D20 -0.00734 -0.00001 -0.00019 0.00003 -0.00017 -0.00751 D21 -3.11137 -0.00000 0.00003 -0.00011 -0.00008 -3.11145 D22 0.00448 0.00001 0.00030 -0.00021 0.00009 0.00458 D23 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13387 D24 0.00637 -0.00001 -0.00010 -0.00025 -0.00035 0.00602 D25 -3.13982 -0.00000 0.00004 0.00002 0.00006 -3.13976 D26 0.00625 -0.00000 0.00001 -0.00023 -0.00022 0.00603 D27 3.14139 -0.00001 0.00019 -0.00018 0.00001 3.14140 D28 -0.00804 0.00001 0.00006 0.00031 0.00036 -0.00767 D29 3.13825 -0.00000 -0.00008 0.00003 -0.00005 3.13820 D30 -0.92437 0.00002 0.00022 0.00002 0.00024 -0.92413 D31 1.25130 0.00001 0.00036 -0.00021 0.00016 1.25145 D32 -2.98485 0.00002 0.00026 -0.00008 0.00018 -2.98468 D33 -2.99177 -0.00001 -0.00002 0.00012 0.00010 -2.99167 D34 -0.81611 -0.00002 0.00012 -0.00011 0.00002 -0.81609 D35 1.23093 -0.00001 0.00002 0.00002 0.00004 1.23097 D36 1.17001 0.00000 0.00020 0.00001 0.00021 1.17022 D37 -2.93751 -0.00000 0.00034 -0.00022 0.00013 -2.93738 D38 -0.89047 0.00000 0.00024 -0.00009 0.00015 -0.89032 D39 1.14890 0.00002 0.00034 0.00019 0.00053 1.14943 D40 -0.93741 0.00000 0.00015 0.00016 0.00032 -0.93709 D41 -3.03770 0.00002 0.00011 0.00029 0.00040 -3.03730 D42 -3.08750 0.00001 0.00066 -0.00014 0.00051 -3.08698 D43 1.10937 -0.00001 0.00047 -0.00017 0.00030 1.10968 D44 -0.99091 0.00001 0.00042 -0.00004 0.00038 -0.99053 D45 -0.97703 0.00001 0.00049 -0.00015 0.00035 -0.97668 D46 -3.06334 -0.00001 0.00031 -0.00017 0.00014 -3.06321 D47 1.11955 0.00000 0.00026 -0.00004 0.00022 1.11977 D48 -3.10123 -0.00001 0.00098 -0.00037 0.00061 -3.10062 D49 0.04503 -0.00001 0.00070 -0.00003 0.00068 0.04570 D50 1.12486 0.00001 0.00089 -0.00018 0.00071 1.12558 D51 -2.01206 0.00001 0.00062 0.00016 0.00078 -2.01128 D52 -0.99125 0.00003 0.00086 0.00001 0.00088 -0.99037 D53 2.15501 0.00003 0.00059 0.00035 0.00094 2.15595 D54 1.12848 -0.00000 0.00043 -0.00045 -0.00002 1.12846 D55 -0.97652 -0.00001 0.00050 -0.00053 -0.00003 -0.97655 D56 -3.06330 -0.00000 0.00041 -0.00041 -0.00000 -3.06331 D57 -1.08105 0.00001 0.00020 -0.00013 0.00007 -1.08098 D58 3.09713 0.00000 0.00028 -0.00021 0.00007 3.09720 D59 1.01035 0.00001 0.00018 -0.00008 0.00010 1.01045 D60 -3.12062 -0.00001 0.00043 -0.00047 -0.00004 -3.12067 D61 1.05756 -0.00001 0.00051 -0.00055 -0.00004 1.05751 D62 -1.02922 -0.00000 0.00041 -0.00043 -0.00002 -1.02924 D63 1.96208 0.00000 -0.00016 0.00010 -0.00006 1.96202 D64 -1.21963 -0.00000 -0.00041 0.00026 -0.00015 -1.21978 D65 -2.13099 0.00000 -0.00008 -0.00006 -0.00014 -2.13113 D66 0.97048 -0.00000 -0.00033 0.00010 -0.00023 0.97025 D67 -0.07493 0.00000 -0.00020 0.00019 -0.00001 -0.07494 D68 3.02654 0.00000 -0.00045 0.00034 -0.00010 3.02644 D69 -0.00108 0.00000 0.00004 -0.00006 -0.00002 -0.00109 D70 3.14140 0.00000 -0.00013 0.00015 0.00002 3.14142 D71 3.13605 0.00000 0.00030 -0.00038 -0.00008 3.13597 D72 -0.00466 -0.00000 0.00013 -0.00017 -0.00004 -0.00470 D73 3.14141 -0.00000 0.00005 -0.00005 -0.00000 3.14141 D74 0.00738 0.00000 0.00010 -0.00010 -0.00000 0.00738 D75 0.00418 0.00000 -0.00021 0.00027 0.00006 0.00424 D76 -3.12985 0.00000 -0.00016 0.00022 0.00006 -3.12979 D77 -3.13889 -0.00000 -0.00015 0.00019 0.00003 -3.13886 D78 0.00284 -0.00000 -0.00014 0.00017 0.00003 0.00287 D79 0.00184 -0.00000 0.00002 -0.00002 -0.00000 0.00184 D80 -3.13962 0.00000 0.00003 -0.00003 -0.00001 -3.13963 D81 -0.00101 -0.00000 0.00014 -0.00017 -0.00003 -0.00104 D82 -3.14137 0.00000 0.00002 -0.00003 -0.00001 -3.14138 D83 3.13288 -0.00000 0.00009 -0.00012 -0.00003 3.13285 D84 -0.00748 -0.00000 -0.00003 0.00002 -0.00001 -0.00749 D85 0.00052 -0.00000 -0.00026 0.00029 0.00003 0.00055 D86 -3.13615 -0.00001 -0.00037 0.00008 -0.00030 -3.13644 D87 3.13859 0.00000 0.00006 0.00006 0.00013 3.13871 D88 0.00192 -0.00000 -0.00005 -0.00015 -0.00020 0.00172 D89 -3.05937 -0.00001 -0.00111 -0.00081 -0.00192 -3.06129 D90 0.08294 -0.00002 -0.00100 -0.00098 -0.00198 0.08096 D91 0.08589 -0.00002 -0.00145 -0.00058 -0.00202 0.08387 D92 -3.05498 -0.00002 -0.00134 -0.00074 -0.00208 -3.05707 D93 -3.14134 -0.00000 0.00011 -0.00015 -0.00004 -3.14137 D94 0.00169 0.00000 -0.00009 0.00013 0.00004 0.00172 D95 0.00012 -0.00000 0.00010 -0.00013 -0.00003 0.00009 D96 -3.14004 -0.00000 -0.00010 0.00015 0.00004 -3.14000 D97 3.14096 0.00000 -0.00018 0.00024 0.00005 3.14101 D98 -0.00208 -0.00000 0.00002 -0.00004 -0.00002 -0.00210 D99 -0.00185 0.00000 -0.00007 0.00011 0.00004 -0.00181 D100 3.13830 -0.00000 0.00013 -0.00017 -0.00004 3.13826 D101 -3.13719 -0.00000 -0.00002 -0.00013 -0.00015 -3.13734 D102 0.01054 -0.00000 -0.00009 -0.00020 -0.00029 0.01025 D103 0.00369 -0.00000 -0.00013 0.00003 -0.00009 0.00360 D104 -3.13176 -0.00000 -0.00020 -0.00004 -0.00024 -3.13200 D105 3.13808 0.00000 0.00000 0.00012 0.00012 3.13820 D106 -0.00157 0.00000 -0.00001 0.00012 0.00011 -0.00146 D107 -0.00281 -0.00000 0.00011 -0.00004 0.00006 -0.00275 D108 3.14072 -0.00000 0.00010 -0.00004 0.00005 3.14077 D109 -0.00209 0.00000 0.00006 -0.00000 0.00006 -0.00203 D110 -3.14069 -0.00000 0.00000 -0.00001 -0.00001 -3.14070 D111 3.13346 0.00000 0.00013 0.00007 0.00020 3.13367 D112 -0.00514 0.00000 0.00007 0.00006 0.00013 -0.00501 D113 0.00035 0.00000 -0.00002 0.00002 -0.00000 0.00034 D114 -3.14010 -0.00000 -0.00002 -0.00000 -0.00002 -3.14012 D115 3.13997 0.00000 -0.00001 0.00002 0.00001 3.13998 D116 -0.00047 -0.00000 -0.00001 -0.00000 -0.00001 -0.00048 D117 -0.00045 0.00000 0.00002 -0.00002 -0.00000 -0.00045 D118 -3.14107 0.00000 -0.00003 0.00001 -0.00002 -3.14109 D119 3.13816 0.00000 0.00009 -0.00001 0.00007 3.13823 D120 -0.00246 0.00000 0.00003 0.00002 0.00005 -0.00241 D121 0.00131 -0.00000 -0.00004 0.00002 -0.00003 0.00128 D122 -3.14125 -0.00000 0.00001 -0.00002 -0.00001 -3.14126 D123 -3.14142 0.00000 -0.00004 0.00004 -0.00001 -3.14143 D124 -0.00080 -0.00000 0.00001 -0.00000 0.00001 -0.00079 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008292 0.000006 NO RMS Displacement 0.001488 0.000004 NO Predicted change in Energy=-2.790026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762207 -1.777819 2.576342 2 9 0 -3.576836 -1.126620 1.748285 3 9 0 -7.050195 -1.128971 -1.413639 4 8 0 -0.881515 0.266241 -1.284028 5 7 0 -2.118052 2.065212 0.703471 6 7 0 1.550452 -1.022978 0.243727 7 7 0 -1.797072 2.767745 -0.419264 8 7 0 -3.443971 3.818778 0.721941 9 7 0 8.662399 1.009002 -1.653451 10 6 0 -1.572261 -0.219996 -0.148179 11 6 0 -0.893621 -1.577799 0.261707 12 6 0 -1.438718 0.811325 1.008533 13 6 0 -3.057851 -0.468637 -0.480887 14 6 0 -0.816809 -2.550889 -0.929317 15 6 0 0.478743 -1.403019 0.873240 16 6 0 -3.987077 -0.905384 0.468672 17 6 0 -3.547364 -0.268168 -1.777653 18 6 0 2.664603 -0.993143 1.065746 19 6 0 -5.327031 -1.134657 0.190063 20 6 0 -4.884819 -0.484515 -2.109682 21 6 0 -3.100441 2.708537 1.363915 22 6 0 2.424564 -1.370992 2.365707 23 6 0 -5.752543 -0.914309 -1.114370 24 6 0 3.959188 -0.571743 0.499950 25 6 0 -2.623296 3.804585 -0.361099 26 6 0 5.145361 -0.610832 1.255913 27 6 0 4.022979 -0.115930 -0.829245 28 6 0 6.354329 -0.205586 0.708633 29 6 0 5.227381 0.291174 -1.387765 30 6 0 6.404547 0.250084 -0.621206 31 6 0 7.649699 0.668665 -1.190452 32 1 0 -1.534477 -2.017249 1.030559 33 1 0 -0.379639 1.025402 1.165384 34 1 0 -1.867971 0.426489 1.932526 35 1 0 -0.165896 -2.150264 -1.707322 36 1 0 -1.809174 -2.721813 -1.353407 37 1 0 -0.415012 -3.512447 -0.598898 38 1 0 -1.068816 1.223938 -1.354441 39 1 0 -2.849906 0.059364 -2.538798 40 1 0 -6.007562 -1.471278 0.962363 41 1 0 -5.251285 -0.325893 -3.117258 42 1 0 -3.521199 2.342603 2.289687 43 1 0 3.113769 -1.428665 3.195038 44 1 0 -2.626108 4.571107 -1.123569 45 1 0 5.130598 -0.965622 2.280576 46 1 0 3.112908 -0.084577 -1.415804 47 1 0 7.261314 -0.241532 1.301945 48 1 0 5.263076 0.641891 -2.413409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465091 0.000000 3 F 8.796282 4.697019 0.000000 4 O 4.667168 4.289491 6.325822 0.000000 5 N 5.154845 3.661623 6.245878 2.952198 0.000000 6 N 2.575306 5.344485 8.759522 3.148108 4.817282 7 N 6.015456 4.799157 6.615774 2.800640 1.362759 8 N 7.242419 5.052524 6.484271 4.817739 2.198498 9 N 9.384591 12.881443 15.859194 9.579899 11.085521 10 C 3.911466 2.904628 5.695207 1.415524 2.499074 11 C 2.852948 3.100503 6.396220 2.406226 3.868581 12 C 3.742427 2.978996 6.412514 2.421451 1.458352 13 C 5.064923 2.381490 4.152695 2.433417 2.950647 14 C 3.921807 4.100713 6.411827 2.840110 5.066322 15 C 1.766744 4.158103 7.873361 3.048037 4.335988 16 C 5.268692 1.361856 3.602191 3.753555 3.517503 17 C 6.309415 3.629055 3.625371 2.763333 3.693720 18 C 2.552787 6.280067 10.027118 4.436489 5.688459 19 C 6.571667 2.343352 2.353972 4.888565 4.560734 20 C 7.451199 4.123958 2.364033 4.155933 4.697866 21 C 6.042965 3.883700 6.167806 4.230844 1.347272 22 C 1.724327 6.038024 10.203582 5.189533 5.933455 23 C 7.537172 3.601883 1.348904 5.014917 5.039010 24 C 3.998337 7.658844 11.188335 5.226586 6.627805 25 C 7.159149 5.447524 6.711575 4.050367 2.100951 26 C 4.724132 8.751297 12.495061 6.598772 7.760385 27 C 4.999252 8.088408 11.134763 4.940338 6.694689 28 C 6.101809 10.027822 13.602865 7.520024 8.771418 29 C 6.319228 9.452999 12.359464 6.109828 7.840654 30 C 6.795050 10.350740 13.548425 7.316167 8.813861 31 C 8.222625 11.742841 14.811083 8.541213 10.047200 32 H 2.778764 2.340851 6.098056 3.316323 4.136912 33 H 3.339560 3.897825 7.469203 2.613010 2.077654 34 H 3.491605 2.316531 6.361739 3.368233 2.063621 35 H 4.398848 4.962215 6.965835 2.555540 5.233840 36 H 4.790204 3.910213 5.478054 3.129510 5.219365 37 H 3.804856 4.604191 7.097212 3.868528 5.975516 38 H 5.273921 4.630572 6.427797 0.978378 2.458382 39 H 6.525891 4.507112 4.507832 2.343461 3.882183 40 H 6.966252 2.577768 2.617183 5.860171 5.263277 41 H 8.407571 5.207537 2.604482 4.775588 5.489308 42 H 5.950430 3.511656 6.182254 4.904146 2.135849 43 H 2.456529 6.851900 11.164044 6.236748 6.766612 44 H 8.091902 6.451010 7.221328 4.647712 3.142563 45 H 4.453086 8.725174 12.729714 7.097139 8.013497 46 H 4.932554 7.473285 10.216625 4.011964 6.039525 47 H 6.798724 10.883387 14.593876 8.558665 9.677383 48 H 7.142159 9.929319 12.480069 6.258803 8.137680 6 7 8 9 10 6 N 0.000000 7 N 5.100496 0.000000 8 N 6.972485 2.262586 0.000000 9 N 7.635969 10.677871 12.653123 0.000000 10 C 3.248031 3.008425 4.535647 10.417511 0.000000 11 C 2.506320 4.490400 5.986580 10.083496 1.572319 12 C 3.589531 2.448387 3.626010 10.447861 1.555454 13 C 4.697746 3.473834 4.469654 11.871082 1.542561 14 C 3.051961 5.432213 7.085287 10.151481 2.571760 15 C 1.299722 4.923938 6.532819 8.897991 2.578654 16 C 5.543343 4.367657 4.762018 12.968328 2.584879 17 C 5.535652 3.758391 4.791845 12.277007 2.560964 18 C 1.384896 6.021302 7.783794 6.883036 4.474638 19 C 6.878599 5.297228 5.325910 14.272280 3.879344 20 C 6.873223 4.792587 5.349062 13.636930 3.858822 21 C 6.067111 2.209525 1.327696 12.262028 3.632915 22 C 2.321203 6.535091 8.004710 7.792855 4.859941 23 C 7.428995 5.448526 5.577065 14.552673 4.346303 24 C 2.463995 6.718011 8.610036 5.408890 5.580387 25 C 6.410253 1.327052 1.358928 11.698391 4.165004 26 C 3.757360 7.900531 9.679008 4.843327 6.873912 27 C 2.843835 6.508199 8.581576 4.844482 5.637498 28 C 4.895049 8.749753 10.592561 3.518785 7.972776 29 C 4.231852 7.510948 9.596207 3.519263 6.930584 30 C 5.092253 8.581722 10.560915 2.596032 8.004635 31 C 6.489942 9.707850 11.689737 1.164371 9.323121 32 H 3.335335 5.006706 6.148221 10.969885 2.149645 33 H 2.961514 2.748815 4.170098 9.471249 2.167674 34 H 4.079045 3.319250 3.931528 11.139445 2.198800 35 H 2.832529 5.339161 7.230253 9.376709 2.852144 36 H 4.089494 5.568484 7.054003 11.120380 2.787076 37 H 3.281847 6.432975 8.041521 10.195831 3.518893 38 H 3.803070 1.946344 4.084840 9.738180 1.947683 39 H 5.317618 3.596694 5.011838 11.585285 2.724973 40 H 7.605326 6.132408 5.883408 15.106357 4.740349 41 H 7.618778 5.364825 5.931621 14.054013 4.728833 42 H 6.421428 3.239101 2.154735 12.875049 4.038374 43 H 3.364339 7.401986 8.755331 7.761273 5.881909 44 H 7.113856 2.106054 2.154253 11.849040 5.001664 45 H 4.119404 8.319842 9.941984 5.643521 7.168202 46 H 2.464937 5.765131 7.924569 5.661204 4.855514 47 H 5.860412 9.699107 11.464102 3.501605 8.951836 48 H 4.859603 7.638165 9.784462 3.502528 7.252306 11 12 13 14 15 11 C 0.000000 12 C 2.561795 0.000000 13 C 2.542750 2.545243 0.000000 14 C 1.539916 3.930205 3.091785 0.000000 15 C 1.512582 2.932282 3.900541 2.499054 0.000000 16 C 3.172451 3.119723 1.398524 3.835709 4.511636 17 C 3.593949 3.657119 1.400504 3.658746 4.952237 18 C 3.694490 4.482925 5.950938 4.304309 2.232272 19 C 4.456078 4.424445 2.458238 4.858068 5.851987 20 C 4.769530 4.824736 2.447660 4.712947 6.205584 21 C 4.945462 2.546966 3.674172 6.175391 5.473227 22 C 3.934455 4.639976 6.242933 4.770308 2.452489 23 C 5.093420 5.108191 2.803799 5.203278 6.558837 24 C 4.961720 5.595437 7.086008 5.363764 3.597758 25 C 5.687681 3.498388 4.296930 6.631615 6.185900 26 C 6.196190 6.740462 8.386262 6.639768 4.748824 27 C 5.244062 5.836725 7.098162 5.418725 4.137229 28 C 7.390229 7.864834 9.490695 7.720657 5.998621 29 C 6.609121 7.102793 8.369278 6.694754 5.525577 30 C 7.575219 8.030432 9.490692 7.751668 6.330977 31 C 8.952300 9.351749 10.791134 9.061759 7.744244 32 H 1.093136 2.830280 2.646382 2.154283 2.110706 33 H 2.803117 1.091824 3.480686 4.167583 2.592179 34 H 2.785348 1.089092 2.835776 4.261440 3.158520 35 H 2.175861 4.215086 3.563063 1.090632 2.762831 36 H 2.180733 4.266036 2.719797 1.092637 3.454235 37 H 2.170846 4.725126 4.032779 1.093257 2.723174 38 H 3.239191 2.427081 2.753937 3.807040 3.776030 39 H 3.788163 3.891073 2.134719 3.679311 4.986027 40 H 5.162815 5.107518 3.433519 5.629204 6.487276 41 H 5.654547 5.731586 3.432489 5.422386 7.065231 42 H 5.136772 2.884943 3.974146 6.451510 5.659995 43 H 4.968486 5.524808 7.247273 5.806818 3.512089 44 H 6.536784 4.482378 5.098869 7.350791 7.022643 45 H 6.382931 6.923261 8.655828 6.941767 4.879720 46 H 4.593042 5.234248 6.252987 4.664981 3.730528 47 H 8.328906 8.768418 10.474504 8.692970 6.894644 48 H 7.070233 7.526781 8.614276 7.025765 6.154150 16 17 18 19 20 16 C 0.000000 17 C 2.375998 0.000000 18 C 6.679000 6.870155 0.000000 19 C 1.387683 2.791043 8.040712 0.000000 20 C 2.762423 1.394932 8.205841 2.430445 0.000000 21 C 3.827272 4.350857 6.857629 4.594102 5.044350 22 C 6.702587 7.351705 1.374877 8.054595 8.616381 23 C 2.371280 2.391706 8.695255 1.389661 1.388638 24 C 7.953328 7.850347 1.474332 9.308424 9.221402 25 C 4.973150 4.409970 7.281205 5.657744 5.154455 26 C 9.171038 9.213219 2.517238 10.539517 10.580534 27 C 8.152841 7.631038 2.491120 9.460416 9.006900 28 C 10.367834 10.209263 3.789704 11.729717 11.590477 29 C 9.475460 8.801194 3.773198 10.766529 10.167569 30 C 10.512316 10.032272 4.287028 11.840844 11.410740 31 C 11.859379 11.251519 5.718673 13.173963 12.620973 32 H 2.750856 3.872603 4.322302 3.983575 4.840990 33 H 4.150536 4.513232 3.654020 5.485781 5.770836 34 H 2.899546 4.131384 4.828135 4.175937 5.125500 35 H 4.570131 3.870602 4.128021 5.591855 5.020443 36 H 3.370854 3.036720 5.371711 4.156524 3.877764 37 H 4.549301 4.661163 4.312999 5.514008 5.606248 38 H 4.046480 2.923814 4.971033 5.106942 4.248656 39 H 3.356899 1.083082 6.671605 3.874082 2.149608 40 H 2.155534 3.873982 8.685951 1.082998 3.416389 41 H 3.846157 2.168230 8.977974 3.405614 1.083820 42 H 3.752673 4.833225 7.133679 4.445311 5.404304 43 H 7.624232 8.393158 2.219304 8.964565 9.644112 44 H 5.863397 4.969419 7.984084 6.447973 5.624368 45 H 9.296161 9.605346 2.749127 10.665871 10.945977 46 H 7.391534 6.672621 2.680404 8.655290 8.037728 47 H 11.298732 11.238868 4.663739 12.668875 12.618510 48 H 9.811513 8.880104 4.640035 11.049188 10.214735 21 22 23 24 25 21 C 0.000000 22 C 6.940593 0.000000 23 C 5.128407 8.898571 0.000000 24 C 7.832307 2.544586 9.850944 0.000000 25 C 2.098728 7.726769 5.712054 7.951273 0.000000 26 C 8.889496 3.035165 11.156821 1.407130 9.080896 27 C 7.970613 3.786533 9.812213 1.406625 7.730625 28 C 9.915351 4.421213 12.263848 2.431937 9.890578 29 C 9.097693 4.970627 11.049283 2.432367 8.662057 30 C 10.016461 5.233527 12.222678 2.812859 9.705878 31 C 11.236164 6.641424 13.495617 4.244519 10.772940 32 H 4.989632 4.227797 4.858938 5.705382 6.084076 33 H 3.205483 3.879051 6.150435 4.671092 3.884328 34 H 2.655192 4.673803 5.115781 6.083134 4.152440 35 H 6.453836 4.889510 5.752373 4.937621 6.581136 36 H 6.208053 5.794917 4.344464 6.428976 6.651417 37 H 7.054418 4.630108 5.958630 5.384127 7.646700 38 H 3.704186 5.725109 5.154322 5.651908 3.172203 39 H 4.723564 7.343032 3.376734 7.483051 4.338249 40 H 5.107196 8.548694 2.165195 10.017938 6.406211 41 H 5.823642 9.490721 2.146871 9.898356 5.618147 42 H 1.080740 7.010611 5.212866 8.225130 3.157576 43 H 7.686733 1.079870 9.871527 2.951702 8.540897 44 H 3.143523 8.543587 6.313832 8.511806 1.081169 45 H 9.060337 2.737552 11.400484 2.167480 9.479250 46 H 7.357583 4.053210 8.909295 2.150264 7.010137 47 H 10.773705 5.079510 13.253364 3.414128 10.809361 48 H 9.406786 5.911752 11.200586 3.414777 8.741251 26 27 28 29 30 26 C 0.000000 27 C 2.419205 0.000000 28 C 1.387567 2.794333 0.000000 29 C 2.794526 1.388619 2.431392 0.000000 30 C 2.418740 2.418494 1.406638 1.405354 0.000000 31 C 3.727402 3.728158 2.459435 2.459483 1.431661 32 H 6.830009 6.161104 8.100556 7.543197 8.420049 33 H 5.762906 4.966309 6.860778 6.204542 7.058201 34 H 7.121844 6.528774 8.336884 7.834964 8.659516 35 H 6.273760 4.738798 7.220246 5.928758 7.078986 36 H 7.722069 6.409319 8.787843 7.654565 8.765472 37 H 6.540446 5.593313 7.646499 6.850287 7.788679 38 H 6.985437 5.291262 7.836000 6.365002 7.572132 39 H 8.875432 7.084479 9.763910 8.162180 9.452959 40 H 11.189916 10.279036 12.429107 11.612635 12.630567 41 H 11.282556 9.554635 12.220564 10.638344 11.934003 42 H 9.214160 8.525652 10.320807 9.709257 10.553311 43 H 2.925136 4.329525 4.263726 5.331724 5.311416 44 H 9.638992 8.140350 10.335473 8.947900 10.023788 45 H 1.084448 3.408780 2.132177 3.878870 3.394294 46 H 3.397923 1.083172 3.877458 2.147782 3.402685 47 H 2.148432 3.878732 1.084405 3.413971 2.162001 48 H 3.879059 2.149817 3.414117 1.084538 2.160662 31 32 33 34 35 31 C 0.000000 32 H 9.823243 0.000000 33 H 8.375410 3.257231 0.000000 34 H 10.019864 2.626141 1.778295 0.000000 35 H 8.324485 3.063772 4.287538 4.773386 0.000000 36 H 10.049486 2.501033 4.735979 4.551112 1.775467 37 H 9.103362 2.478699 4.868883 4.902491 1.773754 38 H 8.737718 4.050970 2.619905 3.475446 3.510702 39 H 10.603348 4.333934 4.555920 4.592572 3.574593 40 H 13.990523 4.506798 6.160206 4.656066 6.458583 41 H 13.081938 5.820630 6.625704 6.124803 5.583675 42 H 11.819577 4.953865 3.587266 2.555821 6.886218 43 H 6.648757 5.161162 4.727139 5.463814 5.942225 44 H 10.992075 7.017006 4.780999 5.205031 7.181242 45 H 4.589640 6.862338 5.964104 7.144163 6.734950 46 H 4.604414 5.596258 4.482463 6.023426 3.886207 47 H 2.681668 8.977347 7.746479 9.175387 8.237864 48 H 2.681849 8.070853 6.692912 8.353764 6.145603 36 37 38 39 40 36 H 0.000000 37 H 1.771460 0.000000 38 H 4.014609 4.840625 0.000000 39 H 3.197377 4.738117 2.435409 0.000000 40 H 4.955108 6.154716 6.084651 4.956993 0.000000 41 H 4.549696 6.315521 4.796097 2.499932 4.304320 42 H 6.469272 7.230072 4.532689 5.383129 4.742307 43 H 6.826123 5.584657 6.725183 8.405743 9.390705 44 H 7.342132 8.396909 3.698919 4.733792 7.231581 45 H 8.028105 6.747701 7.512673 9.378987 11.227287 46 H 5.584425 4.986366 4.382099 6.069349 9.526888 47 H 9.771204 8.557924 8.865385 10.820287 13.330066 48 H 7.902837 7.265787 6.446165 8.134835 11.953602 41 42 43 44 45 41 H 0.000000 42 H 6.272888 0.000000 43 H 10.537330 7.685371 0.000000 44 H 5.903131 4.173456 9.359157 0.000000 45 H 11.718760 9.262722 2.262354 10.119785 0.000000 46 H 8.538906 7.977045 4.802753 7.395749 4.302387 47 H 13.270328 11.131755 4.711180 11.260805 2.453972 48 H 10.582239 10.108166 6.353063 8.907393 4.963381 46 47 48 46 H 0.000000 47 H 4.961861 0.000000 48 H 2.479152 4.310133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691147 0.0621507 0.0589525 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7133951227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000095 0.000058 0.000016 Rot= 1.000000 -0.000042 -0.000006 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 443. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1636 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1638 728. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203789 A.U. after 7 cycles NFock= 7 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 0.000024583 -0.000007049 0.000053791 2 9 -0.000002585 -0.000006812 -0.000005033 3 9 -0.000009235 0.000000056 -0.000006382 4 8 -0.000031999 0.000014286 -0.000000729 5 7 0.000014409 -0.000009763 -0.000018936 6 7 -0.000013971 0.000010054 -0.000029559 7 7 0.000008437 -0.000003621 0.000045050 8 7 -0.000034463 0.000057826 0.000034280 9 7 0.000042578 0.000031434 -0.000000012 10 6 0.000015547 0.000012519 -0.000028022 11 6 0.000000331 -0.000016163 0.000027042 12 6 -0.000018707 -0.000008300 0.000013813 13 6 0.000005298 -0.000009581 0.000081264 14 6 -0.000002740 0.000018333 0.000026855 15 6 0.000000979 0.000014543 -0.000074984 16 6 0.000027810 0.000014317 -0.000039082 17 6 -0.000005702 -0.000002026 -0.000010299 18 6 0.000034297 0.000015564 0.000013543 19 6 -0.000014748 -0.000003699 -0.000012083 20 6 0.000026224 0.000013101 -0.000018310 21 6 -0.000002415 -0.000015568 -0.000009071 22 6 -0.000024359 -0.000019885 -0.000021496 23 6 -0.000005285 -0.000008762 0.000033794 24 6 -0.000035428 0.000000054 -0.000009663 25 6 0.000006426 -0.000034506 -0.000030753 26 6 -0.000019250 -0.000009198 0.000020939 27 6 0.000006208 -0.000026753 0.000039380 28 6 0.000046015 0.000014009 -0.000014043 29 6 0.000001742 0.000020285 -0.000040915 30 6 0.000009298 0.000008173 0.000037326 31 6 -0.000056630 -0.000043523 -0.000015965 32 1 -0.000010513 0.000002955 -0.000014220 33 1 -0.000003981 -0.000005183 -0.000002632 34 1 0.000019150 -0.000001587 0.000004988 35 1 0.000004456 -0.000002881 -0.000016532 36 1 0.000000312 0.000002352 -0.000001679 37 1 0.000004673 0.000001118 -0.000002721 38 1 0.000010182 -0.000017997 0.000007102 39 1 -0.000011065 0.000001996 -0.000009179 40 1 0.000003889 0.000000213 0.000000105 41 1 0.000003099 0.000002909 0.000001392 42 1 0.000008268 -0.000005236 -0.000002960 43 1 -0.000013941 -0.000013123 0.000000567 44 1 -0.000001086 0.000001676 0.000009638 45 1 0.000007142 0.000010487 -0.000016486 46 1 -0.000003087 0.000004226 -0.000005368 47 1 -0.000009804 -0.000000603 -0.000006215 48 1 -0.000000359 -0.000000669 0.000012459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081264 RMS 0.000021098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045627 RMS 0.000011593 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= -2.21D-07 DEPred=-2.79D-07 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.13D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00243 0.00360 0.00624 0.00696 Eigenvalues --- 0.00947 0.01001 0.01174 0.01461 0.01512 Eigenvalues --- 0.01585 0.01682 0.01735 0.01898 0.02004 Eigenvalues --- 0.02012 0.02064 0.02089 0.02096 0.02109 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02332 0.02442 0.02449 0.02698 Eigenvalues --- 0.02906 0.03752 0.04203 0.04811 0.04976 Eigenvalues --- 0.05316 0.05514 0.05618 0.05772 0.05847 Eigenvalues --- 0.06749 0.07101 0.08010 0.09364 0.12861 Eigenvalues --- 0.14817 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16015 0.16056 0.16096 0.16208 0.17063 Eigenvalues --- 0.17520 0.18893 0.19144 0.21889 0.22202 Eigenvalues --- 0.22511 0.23054 0.23220 0.23648 0.24033 Eigenvalues --- 0.24197 0.24619 0.24871 0.24939 0.24998 Eigenvalues --- 0.25002 0.25141 0.25324 0.25490 0.25789 Eigenvalues --- 0.26366 0.26891 0.27421 0.28468 0.30029 Eigenvalues --- 0.30585 0.31887 0.32292 0.33241 0.34420 Eigenvalues --- 0.34521 0.34560 0.34653 0.34822 0.35098 Eigenvalues --- 0.35289 0.35419 0.35436 0.35515 0.35532 Eigenvalues --- 0.35596 0.35633 0.35725 0.35885 0.36021 Eigenvalues --- 0.36120 0.39633 0.40684 0.41125 0.41768 Eigenvalues --- 0.42148 0.42423 0.43324 0.44809 0.45440 Eigenvalues --- 0.45873 0.46136 0.46693 0.46920 0.47034 Eigenvalues --- 0.47411 0.47604 0.48356 0.48883 0.51219 Eigenvalues --- 0.51367 0.52811 0.53705 0.54733 0.58975 Eigenvalues --- 0.61224 0.64569 1.25643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.51505139D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14582 0.18598 -0.16228 -0.14574 -0.04514 RFO-DIIS coefs: -0.00670 0.00453 0.00710 0.00131 0.01511 Iteration 1 RMS(Cart)= 0.00128230 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000119 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 3.33866 0.00004 0.00006 0.00005 0.00011 3.33878 R2 3.25851 -0.00003 0.00010 -0.00016 -0.00005 3.25845 R3 2.57353 -0.00000 0.00007 -0.00006 0.00001 2.57354 R4 2.54906 0.00001 -0.00014 0.00011 -0.00003 2.54903 R5 2.67495 -0.00002 -0.00010 0.00006 -0.00005 2.67490 R6 1.84887 -0.00002 0.00001 -0.00003 -0.00001 1.84885 R7 2.57524 -0.00003 -0.00001 -0.00006 -0.00008 2.57517 R8 2.75589 -0.00000 -0.00004 0.00006 0.00001 2.75590 R9 2.54598 0.00001 0.00008 -0.00004 0.00004 2.54602 R10 2.45612 0.00000 -0.00007 0.00007 -0.00000 2.45612 R11 2.61707 0.00003 -0.00002 0.00006 0.00003 2.61711 R12 2.50776 -0.00000 0.00001 -0.00000 0.00001 2.50777 R13 2.50898 0.00003 -0.00010 0.00012 0.00001 2.50900 R14 2.56800 0.00003 -0.00003 0.00006 0.00003 2.56803 R15 2.20034 0.00005 -0.00002 0.00005 0.00003 2.20037 R16 2.97125 -0.00001 0.00014 -0.00015 -0.00000 2.97125 R17 2.93938 -0.00000 0.00001 0.00001 0.00002 2.93940 R18 2.91502 -0.00002 0.00011 -0.00012 -0.00000 2.91502 R19 2.91002 -0.00002 0.00005 -0.00009 -0.00004 2.90998 R20 2.85836 -0.00002 0.00002 -0.00006 -0.00004 2.85833 R21 2.06573 -0.00000 -0.00001 -0.00002 -0.00002 2.06570 R22 2.06325 -0.00001 0.00001 -0.00002 -0.00000 2.06324 R23 2.05808 -0.00000 -0.00001 -0.00001 -0.00001 2.05807 R24 2.64283 -0.00004 0.00003 -0.00007 -0.00004 2.64278 R25 2.64657 0.00002 0.00000 0.00003 0.00004 2.64661 R26 2.06100 0.00001 -0.00002 0.00004 0.00002 2.06102 R27 2.06478 -0.00000 -0.00001 -0.00000 -0.00001 2.06477 R28 2.06596 0.00000 -0.00001 0.00001 -0.00000 2.06595 R29 2.62234 0.00001 -0.00005 0.00004 -0.00001 2.62233 R30 2.63604 -0.00002 -0.00001 -0.00001 -0.00003 2.63601 R31 2.04673 -0.00000 0.00000 -0.00000 0.00000 2.04673 R32 2.59814 0.00000 -0.00002 0.00002 0.00000 2.59814 R33 2.78608 -0.00002 0.00005 -0.00006 -0.00000 2.78608 R34 2.62608 -0.00001 0.00006 -0.00005 0.00002 2.62609 R35 2.04657 -0.00000 0.00001 -0.00001 0.00000 2.04657 R36 2.62414 0.00002 0.00000 0.00003 0.00003 2.62417 R37 2.04812 -0.00000 0.00002 -0.00001 0.00000 2.04813 R38 2.04230 -0.00001 0.00001 -0.00003 -0.00002 2.04228 R39 2.04066 -0.00001 0.00001 -0.00002 -0.00002 2.04064 R40 2.65909 0.00002 -0.00002 0.00006 0.00003 2.65912 R41 2.65814 -0.00002 0.00007 -0.00007 0.00000 2.65814 R42 2.04311 -0.00000 -0.00000 -0.00001 -0.00001 2.04310 R43 2.62212 0.00003 -0.00004 0.00007 0.00003 2.62215 R44 2.04931 -0.00002 0.00002 -0.00006 -0.00004 2.04927 R45 2.62411 0.00001 -0.00004 0.00004 -0.00000 2.62411 R46 2.04690 0.00001 -0.00002 0.00002 -0.00000 2.04689 R47 2.65816 -0.00001 0.00003 -0.00003 0.00000 2.65816 R48 2.04923 -0.00001 0.00002 -0.00004 -0.00002 2.04921 R49 2.65573 0.00001 -0.00001 0.00002 0.00002 2.65575 R50 2.04948 -0.00001 0.00003 -0.00005 -0.00002 2.04946 R51 2.70545 -0.00001 -0.00000 -0.00003 -0.00004 2.70541 A1 1.55767 -0.00001 -0.00001 -0.00003 -0.00005 1.55762 A2 1.87609 0.00000 0.00000 -0.00003 -0.00003 1.87606 A3 2.10118 -0.00002 0.00010 -0.00003 0.00007 2.10125 A4 1.90652 -0.00000 -0.00000 -0.00005 -0.00005 1.90647 A5 2.27533 0.00002 -0.00008 0.00007 -0.00001 2.27532 A6 1.96295 -0.00002 0.00008 -0.00012 -0.00004 1.96291 A7 1.79264 0.00001 0.00002 0.00001 0.00003 1.79267 A8 1.79299 -0.00004 0.00010 -0.00019 -0.00009 1.79290 A9 1.87046 0.00001 0.00001 0.00001 0.00001 1.87048 A10 1.90400 0.00000 -0.00000 0.00014 0.00014 1.90414 A11 1.93077 -0.00001 0.00006 -0.00008 -0.00003 1.93075 A12 1.91948 -0.00001 -0.00000 -0.00006 -0.00006 1.91941 A13 1.90997 -0.00000 -0.00005 -0.00000 -0.00005 1.90992 A14 1.92831 0.00001 -0.00001 0.00000 -0.00001 1.92831 A15 1.94508 0.00001 -0.00003 0.00006 0.00003 1.94511 A16 1.97928 -0.00000 -0.00000 -0.00003 -0.00003 1.97925 A17 1.85196 -0.00001 -0.00002 -0.00005 -0.00007 1.85190 A18 1.91820 -0.00001 0.00001 -0.00004 -0.00003 1.91817 A19 1.89568 -0.00000 0.00010 -0.00010 0.00001 1.89569 A20 1.86920 0.00001 -0.00005 0.00014 0.00009 1.86930 A21 1.95468 -0.00002 0.00001 -0.00003 -0.00002 1.95466 A22 1.88948 0.00001 0.00009 -0.00004 0.00005 1.88954 A23 1.87307 0.00001 -0.00007 0.00010 0.00003 1.87309 A24 1.89665 0.00000 0.00001 -0.00003 -0.00001 1.89663 A25 1.94206 0.00001 -0.00009 0.00009 0.00000 1.94206 A26 1.90680 -0.00001 0.00006 -0.00011 -0.00005 1.90675 A27 2.14574 0.00003 0.00003 0.00007 0.00010 2.14584 A28 2.10977 -0.00003 -0.00002 -0.00005 -0.00007 2.10970 A29 2.02767 -0.00001 -0.00001 -0.00002 -0.00003 2.02764 A30 1.92770 0.00002 -0.00012 0.00019 0.00007 1.92778 A31 1.93237 -0.00000 0.00000 -0.00003 -0.00003 1.93234 A32 1.91810 -0.00000 0.00001 -0.00005 -0.00004 1.91806 A33 1.89931 -0.00001 0.00004 -0.00005 -0.00000 1.89931 A34 1.89582 -0.00001 0.00006 -0.00006 -0.00001 1.89582 A35 1.88969 0.00000 0.00001 -0.00000 0.00000 1.88969 A36 1.97864 0.00001 -0.00004 0.00007 0.00003 1.97867 A37 2.10690 -0.00003 0.00010 -0.00017 -0.00008 2.10683 A38 2.19703 0.00002 -0.00006 0.00010 0.00004 2.19707 A39 2.08122 -0.00000 0.00002 -0.00002 0.00001 2.08123 A40 2.04057 -0.00001 -0.00003 -0.00000 -0.00003 2.04054 A41 2.16139 0.00001 0.00000 0.00002 0.00003 2.16142 A42 2.13331 0.00001 0.00000 0.00002 0.00002 2.13334 A43 2.05885 0.00001 -0.00011 0.00015 0.00004 2.05889 A44 2.09099 -0.00002 0.00011 -0.00017 -0.00006 2.09093 A45 1.99856 -0.00000 -0.00002 0.00002 -0.00000 1.99856 A46 2.07692 -0.00001 0.00001 -0.00002 -0.00002 2.07690 A47 2.20770 0.00001 0.00002 0.00000 0.00002 2.20772 A48 2.04646 0.00000 0.00003 -0.00002 0.00001 2.04647 A49 2.11174 -0.00000 0.00004 -0.00004 0.00001 2.11175 A50 2.12499 0.00000 -0.00007 0.00005 -0.00002 2.12497 A51 2.06749 -0.00000 0.00003 -0.00003 0.00000 2.06750 A52 2.12090 -0.00000 0.00005 -0.00004 0.00000 2.12090 A53 2.09479 0.00000 -0.00008 0.00008 -0.00001 2.09479 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0.00024 -0.00049 -0.00025 -3.12092 D61 1.05751 -0.00001 0.00026 -0.00054 -0.00028 1.05723 D62 -1.02924 -0.00000 0.00024 -0.00048 -0.00024 -1.02948 D63 1.96202 -0.00000 -0.00012 0.00013 0.00002 1.96204 D64 -1.21978 -0.00000 -0.00008 -0.00000 -0.00008 -1.21986 D65 -2.13113 0.00000 -0.00016 0.00017 0.00001 -2.13112 D66 0.97025 0.00000 -0.00012 0.00003 -0.00008 0.97016 D67 -0.07494 0.00000 -0.00006 0.00012 0.00006 -0.07489 D68 3.02644 0.00000 -0.00002 -0.00002 -0.00004 3.02640 D69 -0.00109 -0.00000 -0.00002 0.00002 -0.00000 -0.00110 D70 3.14142 0.00000 -0.00005 0.00011 0.00005 3.14147 D71 3.13597 -0.00000 0.00010 -0.00022 -0.00012 3.13586 D72 -0.00470 -0.00000 0.00006 -0.00013 -0.00006 -0.00476 D73 3.14141 -0.00000 0.00004 -0.00009 -0.00004 3.14136 D74 0.00738 -0.00000 0.00003 -0.00007 -0.00004 0.00734 D75 0.00424 0.00000 -0.00007 0.00014 0.00007 0.00431 D76 -3.12979 0.00000 -0.00008 0.00016 0.00007 -3.12972 D77 -3.13886 0.00000 -0.00005 0.00012 0.00007 -3.13879 D78 0.00287 0.00000 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0.00000 -0.00003 0.00006 0.00003 -3.13997 D97 3.14101 0.00000 -0.00001 0.00004 0.00003 3.14104 D98 -0.00210 -0.00000 0.00001 -0.00003 -0.00002 -0.00212 D99 -0.00181 -0.00000 0.00002 -0.00002 0.00000 -0.00181 D100 3.13826 -0.00000 0.00004 -0.00009 -0.00004 3.13822 D101 -3.13734 -0.00000 -0.00008 -0.00008 -0.00016 -3.13750 D102 0.01025 -0.00000 -0.00017 -0.00014 -0.00032 0.00993 D103 0.00360 -0.00000 -0.00011 0.00002 -0.00009 0.00351 D104 -3.13200 -0.00000 -0.00020 -0.00005 -0.00025 -3.13224 D105 3.13820 0.00000 0.00006 0.00007 0.00013 3.13833 D106 -0.00146 0.00000 0.00004 0.00009 0.00013 -0.00133 D107 -0.00275 0.00000 0.00008 -0.00003 0.00006 -0.00269 D108 3.14077 0.00000 0.00007 -0.00001 0.00006 3.14083 D109 -0.00203 -0.00000 0.00006 -0.00003 0.00004 -0.00199 D110 -3.14070 0.00000 -0.00000 -0.00000 -0.00001 -3.14071 D111 3.13367 0.00000 0.00016 0.00004 0.00019 3.13386 D112 -0.00501 0.00000 0.00009 0.00006 0.00015 -0.00485 D113 0.00034 0.00000 -0.00002 0.00004 0.00002 0.00037 D114 -3.14012 -0.00000 -0.00002 -0.00001 -0.00003 -3.14015 D115 3.13998 0.00000 -0.00000 0.00003 0.00002 3.14000 D116 -0.00048 -0.00000 -0.00000 -0.00003 -0.00003 -0.00051 D117 -0.00045 0.00000 0.00000 0.00004 0.00004 -0.00040 D118 -3.14109 0.00000 -0.00004 0.00008 0.00004 -3.14104 D119 3.13823 0.00000 0.00007 0.00002 0.00009 3.13832 D120 -0.00241 0.00000 0.00003 0.00006 0.00009 -0.00232 D121 0.00128 -0.00000 -0.00002 -0.00005 -0.00007 0.00121 D122 -3.14126 -0.00000 0.00001 -0.00009 -0.00007 -3.14134 D123 -3.14143 -0.00000 -0.00002 0.00000 -0.00002 -3.14145 D124 -0.00079 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.007916 0.000006 NO RMS Displacement 0.001282 0.000004 NO Predicted change in Energy=-1.485257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762071 -1.778109 2.575939 2 9 0 -3.577035 -1.126109 1.748229 3 9 0 -7.050184 -1.129011 -1.413906 4 8 0 -0.881679 0.266478 -1.284252 5 7 0 -2.118287 2.065066 0.703878 6 7 0 1.550452 -1.022909 0.243400 7 7 0 -1.797899 2.767798 -0.418852 8 7 0 -3.443523 3.819231 0.723892 9 7 0 8.662764 1.009014 -1.652697 10 6 0 -1.572279 -0.219858 -0.148391 11 6 0 -0.893633 -1.577722 0.261276 12 6 0 -1.438691 0.811217 1.008548 13 6 0 -3.057886 -0.468512 -0.481005 14 6 0 -0.816745 -2.550620 -0.929874 15 6 0 0.478708 -1.402992 0.872826 16 6 0 -3.987179 -0.905049 0.468550 17 6 0 -3.547323 -0.268371 -1.777871 18 6 0 2.664544 -0.993163 1.065534 19 6 0 -5.327115 -1.134360 0.189917 20 6 0 -4.884745 -0.484752 -2.109946 21 6 0 -3.099947 2.708625 1.365222 22 6 0 2.424423 -1.371346 2.365384 23 6 0 -5.752570 -0.914291 -1.114590 24 6 0 3.959176 -0.571739 0.499869 25 6 0 -2.623692 3.804935 -0.359804 26 6 0 5.144946 -0.608654 1.256607 27 6 0 4.023446 -0.118183 -0.830075 28 6 0 6.353979 -0.203571 0.709306 29 6 0 5.227882 0.288768 -1.388630 30 6 0 6.404636 0.249765 -0.621314 31 6 0 7.649831 0.668107 -1.190592 32 1 0 -1.534555 -2.017264 1.030004 33 1 0 -0.379614 1.025376 1.165283 34 1 0 -1.867693 0.426090 1.932528 35 1 0 -0.165968 -2.149832 -1.707924 36 1 0 -1.809123 -2.721657 -1.353872 37 1 0 -0.414767 -3.512143 -0.599581 38 1 0 -1.069246 1.224113 -1.354699 39 1 0 -2.849838 0.058932 -2.539090 40 1 0 -6.007699 -1.470808 0.962246 41 1 0 -5.251129 -0.326375 -3.117593 42 1 0 -3.520146 2.342515 2.291166 43 1 0 3.113578 -1.429454 3.194717 44 1 0 -2.626750 4.571658 -1.122066 45 1 0 5.129850 -0.961444 2.281932 46 1 0 3.113691 -0.088460 -1.417204 47 1 0 7.260630 -0.237821 1.303212 48 1 0 5.263931 0.637702 -2.414860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465203 0.000000 3 F 8.796108 4.697007 0.000000 4 O 4.667260 4.289544 6.325714 0.000000 5 N 5.154713 3.660903 6.245859 2.952419 0.000000 6 N 2.575385 5.344743 8.759501 3.148253 4.817393 7 N 6.015603 4.798341 6.615267 2.800889 1.362719 8 N 7.242052 5.052077 6.485622 4.818480 2.198578 9 N 9.384582 12.881682 15.859537 9.580371 11.086016 10 C 3.911432 2.904738 5.695221 1.415497 2.499073 11 C 2.852923 3.100908 6.396148 2.406216 3.868538 12 C 3.742281 2.978737 6.412615 2.421557 1.458360 13 C 5.064782 2.381478 4.152711 2.433371 2.950561 14 C 3.921754 4.101301 6.411788 2.840042 5.066332 15 C 1.766805 4.158370 7.873273 3.048076 4.335937 16 C 5.268652 1.361861 3.602194 3.753521 3.517061 17 C 6.309187 3.629047 3.625357 2.763219 3.694070 18 C 2.552815 6.280211 10.027064 4.436652 5.688500 19 C 6.571582 2.343328 2.353985 4.888499 4.560380 20 C 7.450961 4.123950 2.364037 4.155798 4.698135 21 C 6.042499 3.883232 6.168904 4.231372 1.347294 22 C 1.724299 6.038089 10.203428 5.189665 5.933443 23 C 7.537024 3.601882 1.348887 5.014836 5.038989 24 C 3.998359 7.658995 11.188347 5.226813 6.627965 25 C 7.159075 5.446821 6.711840 4.050913 2.100951 26 C 4.724178 8.751137 12.494943 6.598638 7.759435 27 C 4.999285 8.088935 11.134986 4.941102 6.696303 28 C 6.101878 10.027734 13.602796 7.519971 8.770748 29 C 6.319276 9.453481 12.359678 6.110493 7.842195 30 C 6.795090 10.350918 13.548484 7.316430 8.814288 31 C 8.222649 11.743014 14.811143 8.541471 10.047718 32 H 2.778776 2.341309 6.097857 3.316248 4.136728 33 H 3.339599 3.897719 7.469277 2.613086 2.077699 34 H 3.491149 2.316276 6.362010 3.368290 2.063643 35 H 4.398968 4.962699 6.965699 2.555444 5.233900 36 H 4.790066 3.910795 5.478034 3.129529 5.219448 37 H 3.804700 4.604922 7.097267 3.868431 5.975470 38 H 5.274180 4.630412 6.427467 0.978370 2.458746 39 H 6.525650 4.507132 4.507789 2.343361 3.882857 40 H 6.966220 2.577735 2.617193 5.860120 5.262765 41 H 8.407283 5.207532 2.604491 4.775428 5.489748 42 H 5.949623 3.511320 6.183868 4.904595 2.135806 43 H 2.456427 6.851907 11.163858 6.236940 6.766709 44 H 8.091902 6.450285 7.221465 4.648242 3.142548 45 H 4.453187 8.724780 12.729514 7.096756 8.011586 46 H 4.932568 7.474122 10.217002 4.013308 6.042372 47 H 6.798793 10.883109 14.593709 8.558415 9.676082 48 H 7.142196 9.930006 12.480410 6.259760 8.140088 6 7 8 9 10 6 N 0.000000 7 N 5.100930 0.000000 8 N 6.972588 2.262622 0.000000 9 N 7.636025 10.679006 12.653367 0.000000 10 C 3.248051 3.008345 4.536152 10.417733 0.000000 11 C 2.506329 4.490414 5.986908 10.083611 1.572318 12 C 3.589490 2.448410 3.626091 10.448002 1.555464 13 C 4.697755 3.473490 4.470485 11.871377 1.542560 14 C 3.051900 5.432253 7.085895 10.151579 2.571770 15 C 1.299721 4.924110 6.532817 8.898023 2.578611 16 C 5.543459 4.366948 4.762309 12.968592 2.584926 17 C 5.535537 3.758422 4.793546 12.277362 2.560929 18 C 1.384915 6.021762 7.783594 6.883033 4.474626 19 C 6.878678 5.296490 5.326454 14.272561 3.879377 20 C 6.873108 4.792442 5.350891 13.637281 3.858796 21 C 6.067045 2.209469 1.327703 12.262050 3.633291 22 C 2.321217 6.535479 8.004335 7.792816 4.859899 23 C 7.429002 5.448051 5.578347 14.553025 4.346334 24 C 2.463998 6.718666 8.609923 5.408887 5.580417 25 C 6.410570 1.327055 1.358943 11.699266 4.165228 26 C 3.757470 7.900043 9.677384 4.843134 6.873593 27 C 2.843691 6.510456 8.583337 4.844642 5.638011 28 C 4.895125 8.749565 10.591232 3.518510 7.972544 29 C 4.231726 7.513165 9.597926 3.519504 6.931022 30 C 5.092203 8.582718 10.561103 2.596026 8.004709 31 C 6.489861 9.708958 11.690053 1.164385 9.323195 32 H 3.335379 5.006530 6.148377 10.969984 2.149582 33 H 2.961502 2.749008 4.169891 9.471319 2.167670 34 H 4.078782 3.319256 3.931597 11.139307 2.198805 35 H 2.832618 5.339287 7.230893 9.376987 2.852132 36 H 4.089470 5.568528 7.054899 11.120595 2.787163 37 H 3.281614 6.432991 8.042014 10.195660 3.518884 38 H 3.803399 1.946717 4.085630 9.738947 1.947633 39 H 5.317441 3.597213 5.013917 11.585696 2.724944 40 H 7.605459 6.131528 5.883564 15.106619 4.740395 41 H 7.618592 5.364877 5.933844 14.054381 4.728789 42 H 6.421089 3.239012 2.154741 12.874609 4.038735 43 H 3.364359 7.402527 8.754955 7.761251 5.881899 44 H 7.114259 2.106042 2.154257 11.850196 5.001857 45 H 4.119646 8.318364 9.939068 5.643181 7.167632 46 H 2.464654 5.768763 7.927888 5.661459 4.856487 47 H 5.860520 9.698257 11.461857 3.501139 8.951410 48 H 4.859414 7.641387 9.787423 3.502975 7.253003 11 12 13 14 15 11 C 0.000000 12 C 2.561744 0.000000 13 C 2.542700 2.545244 0.000000 14 C 1.539896 3.930171 3.091824 0.000000 15 C 1.512562 2.932159 3.900463 2.498995 0.000000 16 C 3.172614 3.119608 1.398501 3.836033 4.511710 17 C 3.593688 3.657318 1.400523 3.658390 4.952018 18 C 3.694477 4.482808 5.950903 4.304265 2.232258 19 C 4.456167 4.424395 2.458229 4.858309 5.852017 20 C 4.769304 4.824918 2.447678 4.712644 6.205379 21 C 4.945633 2.546987 3.674850 6.175770 5.473081 22 C 3.934382 4.639853 6.242817 4.770177 2.452456 23 C 5.093370 5.108292 2.803831 5.203274 6.558771 24 C 4.961722 5.595381 7.086038 5.363726 3.597741 25 C 5.687868 3.498423 4.297157 6.631977 6.186014 26 C 6.196306 6.739572 8.386023 6.640308 4.748899 27 C 5.243945 5.837744 7.098580 5.417948 4.137122 28 C 7.390324 7.864161 9.490534 7.721064 5.998679 29 C 6.609002 7.103703 8.369660 6.694034 5.525476 30 C 7.575183 8.030532 9.490781 7.751497 6.330931 31 C 8.952231 9.351894 10.791229 9.061516 7.744169 32 H 1.093124 2.830186 2.646190 2.154261 2.110749 33 H 2.803135 1.091821 3.480676 4.167555 2.592146 34 H 2.785164 1.089084 2.835845 4.261296 3.158180 35 H 2.175903 4.215075 3.563055 1.090643 2.762906 36 H 2.180691 4.266081 2.719921 1.092630 3.454162 37 H 2.170799 4.725033 4.032844 1.093255 2.723013 38 H 3.239212 2.427326 2.753727 3.806946 3.776203 39 H 3.787799 3.891401 2.134758 3.678695 4.985740 40 H 5.162990 5.107408 3.433507 5.629576 6.487378 41 H 5.654238 5.731827 3.432508 5.421913 7.064955 42 H 5.136856 2.884864 3.974983 6.451841 5.659624 43 H 4.968379 5.524770 7.247159 5.806608 3.512038 44 H 6.536987 4.482401 5.099033 7.351183 7.022813 45 H 6.383196 6.921673 8.655393 6.942850 4.879925 46 H 4.592803 5.236208 6.253741 4.663481 3.730331 47 H 8.329043 8.767296 10.474179 8.693658 6.894731 48 H 7.070035 7.528278 8.614879 7.024614 6.153997 16 17 18 19 20 16 C 0.000000 17 C 2.375971 0.000000 18 C 6.679039 6.870048 0.000000 19 C 1.387678 2.791019 8.040724 0.000000 20 C 2.762412 1.394917 8.205725 2.430443 0.000000 21 C 3.827511 4.352205 6.857288 4.594579 5.045786 22 C 6.702541 7.351522 1.374879 8.054512 8.616181 23 C 2.371292 2.391709 8.695226 1.389669 1.388653 24 C 7.953404 7.850329 1.474330 9.308481 9.221369 25 C 4.972848 4.410877 7.281399 5.657502 5.155267 26 C 9.170855 9.213001 2.517291 10.539367 10.580347 27 C 8.153263 7.631344 2.491092 9.460761 9.007126 28 C 10.367718 10.209115 3.789760 11.729624 11.590348 29 C 9.475846 8.801484 3.773190 10.766850 10.167785 30 C 10.512431 10.032326 4.287029 11.840941 11.410770 31 C 11.859492 11.251584 5.718654 13.174058 12.621010 32 H 2.750930 3.872212 4.322322 3.983563 4.840626 33 H 4.150482 4.513349 3.653949 5.485760 5.770946 34 H 2.899549 4.131646 4.827745 4.176039 5.125801 35 H 4.570358 3.870187 4.128165 5.591996 5.020057 36 H 3.371234 3.036401 5.371676 4.156810 3.877480 37 H 4.549722 4.660829 4.312774 5.514374 5.605979 38 H 4.046221 2.923602 4.971421 5.106632 4.248371 39 H 3.356888 1.083082 6.671478 3.874058 2.149559 40 H 2.155533 3.873958 8.686001 1.082998 3.416387 41 H 3.846148 2.168219 8.977808 3.405618 1.083823 42 H 3.753228 4.834721 7.132973 4.446240 5.406048 43 H 7.624154 8.392993 2.219325 8.964441 9.643914 44 H 5.863031 4.970253 7.984398 6.447628 5.625097 45 H 9.295792 9.604982 2.749249 10.665578 10.945682 46 H 7.392242 6.673197 2.680337 8.655863 8.038154 47 H 11.298453 11.238587 4.663801 12.668643 12.618271 48 H 9.812093 8.880592 4.640008 11.049675 10.215112 21 22 23 24 25 21 C 0.000000 22 C 6.940112 0.000000 23 C 5.129464 8.898446 0.000000 24 C 7.832039 2.544599 9.850982 0.000000 25 C 2.098673 7.726836 5.712327 7.951633 0.000000 26 C 8.887879 3.035182 11.156695 1.407148 9.079883 27 C 7.972007 3.786589 9.812504 1.406626 7.732816 28 C 9.914021 4.421278 12.263778 2.431972 9.889878 29 C 9.099018 4.970712 11.049560 2.432388 8.664244 30 C 10.016457 5.233590 12.222766 2.812862 9.706612 31 C 11.236263 6.641477 13.495707 4.244503 10.773818 32 H 4.989674 4.227761 4.858753 5.705407 6.084060 33 H 3.205232 3.879065 6.150511 4.671044 3.884292 34 H 2.655231 4.673371 5.116036 6.082810 4.152459 35 H 6.454228 4.889582 5.752280 4.937767 6.581572 36 H 6.208676 5.794749 4.344491 6.428979 6.651925 37 H 7.054686 4.629798 5.958709 5.383878 7.646991 38 H 3.704794 5.725483 5.154023 5.652392 3.172816 39 H 4.725154 7.342846 3.376717 7.483027 4.339697 40 H 5.107355 8.548648 2.165190 10.018020 6.405684 41 H 5.825328 9.490475 2.146884 9.898281 5.619302 42 H 1.080729 7.009720 5.214372 8.224468 3.157521 43 H 7.686262 1.079862 9.871378 2.951765 8.541060 44 H 3.143471 8.543767 6.313988 8.512322 1.081164 45 H 9.057556 2.737575 11.400248 2.167509 9.477054 46 H 7.360358 4.053253 8.909779 2.150250 7.013856 47 H 10.771580 5.079565 13.253179 3.414155 10.807836 48 H 9.409155 5.911837 11.201013 3.414788 8.744668 26 27 28 29 30 26 C 0.000000 27 C 2.419208 0.000000 28 C 1.387584 2.794346 0.000000 29 C 2.794552 1.388617 2.431425 0.000000 30 C 2.418738 2.418477 1.406638 1.405363 0.000000 31 C 3.727378 3.728122 2.459404 2.459462 1.431641 32 H 6.830173 6.160988 8.100697 7.543084 8.420037 33 H 5.761871 4.967506 6.859992 6.205567 7.058296 34 H 7.120721 6.529451 8.335984 7.835568 8.659366 35 H 6.274511 4.738081 7.220848 5.928097 7.078957 36 H 7.722594 6.408689 8.788270 7.653973 8.765376 37 H 6.541108 5.591943 7.646944 6.849015 7.788240 38 H 6.985280 5.292683 7.835985 6.366305 7.572722 39 H 8.875221 7.084781 9.763771 8.162471 9.453019 40 H 11.189792 10.279391 12.429037 11.612967 12.630681 41 H 11.282362 9.554780 12.220424 10.638486 11.933994 42 H 9.212140 8.526603 10.319068 9.710137 10.552887 43 H 2.925139 4.329693 4.263830 5.331944 5.311585 44 H 9.638100 8.142786 10.334903 8.950388 10.024741 45 H 1.084426 3.408784 2.132138 3.878874 3.394252 46 H 3.397921 1.083170 3.877468 2.147770 3.402669 47 H 2.148443 3.878735 1.084395 3.413996 2.162005 48 H 3.879076 2.149816 3.414141 1.084529 2.160673 31 32 33 34 35 31 C 0.000000 32 H 9.823197 0.000000 33 H 8.375546 3.257276 0.000000 34 H 10.019766 2.625930 1.778255 0.000000 35 H 8.324370 3.063797 4.287530 4.773273 0.000000 36 H 10.049326 2.500884 4.736021 4.551062 1.775470 37 H 9.102830 2.478736 4.868784 4.902269 1.773757 38 H 8.738327 4.050906 2.620190 3.475662 3.510582 39 H 10.603423 4.333472 4.556138 4.592905 3.573882 40 H 13.990632 4.506909 6.160155 4.656106 6.458847 41 H 13.081938 5.820188 6.625852 6.125159 5.583102 42 H 11.819249 4.953864 3.586838 2.555760 6.886539 43 H 6.648931 5.161070 4.727281 5.463444 5.942243 44 H 10.993203 7.016992 4.780972 5.205040 7.181720 45 H 4.589571 6.862680 5.962261 7.142334 6.736239 46 H 4.604379 5.596008 4.484757 6.024920 3.884578 47 H 2.681648 8.977546 7.745193 9.174044 8.238755 48 H 2.681842 8.070647 6.694573 8.354916 6.144421 36 37 38 39 40 36 H 0.000000 37 H 1.771454 0.000000 38 H 4.014539 4.840523 0.000000 39 H 3.196796 4.737492 2.435351 0.000000 40 H 4.955509 6.155261 6.084337 4.956969 0.000000 41 H 4.549231 6.315053 4.795827 2.499866 4.304325 42 H 6.469911 7.230271 4.533218 5.384741 4.742930 43 H 6.825864 5.584219 6.725668 8.405602 9.390598 44 H 7.342662 8.397243 3.699459 4.735232 7.230945 45 H 8.029120 6.749219 7.512026 9.378637 11.227022 46 H 5.583175 4.983988 4.384486 6.069928 9.527457 47 H 9.771896 8.558827 8.865019 10.820023 13.329856 48 H 7.901840 7.263888 6.448019 8.135334 11.954092 41 42 43 44 45 41 H 0.000000 42 H 6.274867 0.000000 43 H 10.537094 7.684428 0.000000 44 H 5.904254 4.173414 9.359451 0.000000 45 H 11.718486 9.259517 2.262203 10.117671 0.000000 46 H 8.539212 7.979313 4.802924 7.399761 4.302396 47 H 13.270097 11.129210 4.711244 11.259367 2.453925 48 H 10.582522 10.110048 6.353307 8.911238 4.963376 46 47 48 46 H 0.000000 47 H 4.961862 0.000000 48 H 2.479145 4.310151 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690999 0.0621465 0.0589537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6863831334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000041 0.000024 0.000038 Rot= 1.000000 -0.000045 -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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1634 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 597. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203801 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018308 -0.000004863 0.000021975 2 9 0.000001037 -0.000007337 -0.000005375 3 9 -0.000019131 -0.000000532 -0.000006677 4 8 -0.000020953 0.000033865 0.000004919 5 7 -0.000008411 0.000019132 0.000010069 6 7 -0.000021682 0.000013617 -0.000002347 7 7 0.000020177 0.000005223 0.000015666 8 7 -0.000022268 0.000012132 0.000013145 9 7 0.000009655 -0.000009010 -0.000020140 10 6 -0.000007692 -0.000008616 -0.000005290 11 6 0.000004560 0.000003343 0.000009052 12 6 -0.000019185 -0.000009245 -0.000016593 13 6 0.000004446 -0.000005434 0.000045901 14 6 -0.000003789 0.000011461 0.000019616 15 6 0.000001166 -0.000000671 -0.000052362 16 6 0.000029675 0.000007816 -0.000021405 17 6 -0.000001222 0.000001563 -0.000005880 18 6 0.000038929 0.000004022 0.000011957 19 6 -0.000031049 -0.000002009 -0.000025320 20 6 0.000008612 0.000006719 -0.000012764 21 6 0.000006469 -0.000026692 0.000014336 22 6 -0.000017032 -0.000010173 -0.000016061 23 6 0.000019103 -0.000006736 0.000036590 24 6 -0.000022303 -0.000006496 -0.000010047 25 6 0.000018954 -0.000023318 -0.000029969 26 6 -0.000014890 0.000004229 0.000001390 27 6 0.000001836 -0.000017241 0.000035103 28 6 0.000021328 0.000005356 -0.000018831 29 6 0.000005555 0.000007688 -0.000018440 30 6 -0.000003317 -0.000015262 -0.000001002 31 6 -0.000005046 0.000030054 0.000032862 32 1 -0.000007626 -0.000004104 -0.000002480 33 1 -0.000001451 0.000002478 -0.000006075 34 1 0.000012685 -0.000000342 0.000004999 35 1 0.000001016 -0.000002362 -0.000007754 36 1 -0.000002825 0.000000589 -0.000005870 37 1 0.000004401 -0.000002041 -0.000004800 38 1 0.000009463 -0.000014747 0.000009289 39 1 -0.000008229 0.000003871 -0.000004403 40 1 0.000005423 -0.000000193 0.000001368 41 1 0.000003805 0.000002887 0.000002664 42 1 0.000003267 -0.000001917 0.000006857 43 1 -0.000005852 -0.000008539 0.000000465 44 1 -0.000002173 0.000003192 0.000006392 45 1 0.000004196 0.000005492 -0.000002710 46 1 -0.000003636 0.000004426 -0.000005173 47 1 -0.000004790 -0.000001387 -0.000003992 48 1 0.000000484 0.000000108 0.000007146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052362 RMS 0.000014485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039730 RMS 0.000008998 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= -1.20D-07 DEPred=-1.49D-07 R= 8.07D-01 Trust test= 8.07D-01 RLast= 5.28D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00116 0.00242 0.00361 0.00618 0.00686 Eigenvalues --- 0.00875 0.00958 0.01177 0.01462 0.01568 Eigenvalues --- 0.01615 0.01698 0.01740 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02167 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02438 0.02444 0.02472 0.02892 Eigenvalues --- 0.03474 0.03780 0.04783 0.04923 0.05152 Eigenvalues --- 0.05511 0.05538 0.05624 0.05818 0.05914 Eigenvalues --- 0.06756 0.07496 0.08160 0.09372 0.12865 Eigenvalues --- 0.14744 0.15901 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16012 0.16032 0.16101 0.16186 0.17062 Eigenvalues --- 0.17673 0.19049 0.19174 0.21871 0.22144 Eigenvalues --- 0.22454 0.22900 0.23139 0.23560 0.23963 Eigenvalues --- 0.24246 0.24643 0.24738 0.24971 0.24984 Eigenvalues --- 0.25001 0.25060 0.25228 0.25604 0.25670 Eigenvalues --- 0.26423 0.26973 0.27426 0.28500 0.29867 Eigenvalues --- 0.30891 0.31780 0.32719 0.33370 0.34421 Eigenvalues --- 0.34520 0.34630 0.34664 0.34807 0.35069 Eigenvalues --- 0.35303 0.35420 0.35438 0.35455 0.35537 Eigenvalues --- 0.35602 0.35632 0.35724 0.35892 0.36042 Eigenvalues --- 0.36197 0.39850 0.40756 0.41132 0.41790 Eigenvalues --- 0.42213 0.42519 0.43335 0.44715 0.45533 Eigenvalues --- 0.45719 0.46142 0.46609 0.46937 0.47071 Eigenvalues --- 0.47261 0.47739 0.48395 0.49400 0.50916 Eigenvalues --- 0.51260 0.52524 0.53712 0.55108 0.60132 Eigenvalues --- 0.61241 0.64872 1.25371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.57287263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41364 0.24932 -0.35334 -0.32436 -0.23721 RFO-DIIS coefs: 0.13746 0.07856 0.02644 -0.00493 0.01440 Iteration 1 RMS(Cart)= 0.00133718 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33878 0.00002 0.00023 -0.00008 0.00015 3.33892 R2 3.25845 -0.00002 -0.00005 -0.00002 -0.00007 3.25839 R3 2.57354 -0.00000 0.00004 -0.00003 0.00001 2.57356 R4 2.54903 0.00002 -0.00010 0.00008 -0.00002 2.54901 R5 2.67490 -0.00001 -0.00012 0.00005 -0.00006 2.67484 R6 1.84885 -0.00002 -0.00002 -0.00001 -0.00003 1.84882 R7 2.57517 -0.00000 -0.00017 0.00010 -0.00006 2.57510 R8 2.75590 -0.00002 -0.00005 0.00003 -0.00002 2.75588 R9 2.54602 -0.00001 0.00013 -0.00010 0.00003 2.54604 R10 2.45612 -0.00000 -0.00002 0.00001 -0.00001 2.45611 R11 2.61711 0.00003 0.00006 0.00001 0.00007 2.61717 R12 2.50777 -0.00002 0.00002 -0.00003 -0.00001 2.50776 R13 2.50900 0.00002 -0.00007 0.00009 0.00002 2.50902 R14 2.56803 0.00003 0.00005 0.00001 0.00006 2.56809 R15 2.20037 0.00001 0.00005 -0.00002 0.00003 2.20040 R16 2.97125 -0.00000 0.00000 0.00002 0.00002 2.97127 R17 2.93940 -0.00002 0.00008 -0.00009 -0.00001 2.93939 R18 2.91502 -0.00001 0.00016 -0.00015 0.00000 2.91502 R19 2.90998 -0.00001 -0.00001 -0.00003 -0.00004 2.90994 R20 2.85833 -0.00001 -0.00007 0.00003 -0.00004 2.85829 R21 2.06570 0.00001 -0.00007 0.00005 -0.00002 2.06568 R22 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06324 R23 2.05807 -0.00000 -0.00006 0.00005 -0.00002 2.05805 R24 2.64278 -0.00003 -0.00002 -0.00004 -0.00006 2.64272 R25 2.64661 0.00001 0.00010 -0.00004 0.00005 2.64666 R26 2.06102 0.00000 0.00004 -0.00002 0.00002 2.06104 R27 2.06477 0.00000 -0.00004 0.00003 -0.00001 2.06477 R28 2.06595 0.00000 -0.00003 0.00003 -0.00000 2.06595 R29 2.62233 0.00002 -0.00005 0.00006 0.00001 2.62234 R30 2.63601 -0.00001 -0.00006 0.00003 -0.00004 2.63598 R31 2.04673 -0.00000 -0.00001 0.00001 -0.00000 2.04672 R32 2.59814 -0.00000 -0.00001 0.00000 -0.00001 2.59814 R33 2.78608 -0.00001 0.00003 -0.00004 -0.00002 2.78606 R34 2.62609 -0.00002 0.00006 -0.00006 -0.00001 2.62609 R35 2.04657 -0.00000 0.00001 -0.00001 -0.00000 2.04657 R36 2.62417 0.00001 0.00005 -0.00001 0.00004 2.62421 R37 2.04813 -0.00000 0.00002 -0.00002 0.00000 2.04813 R38 2.04228 0.00000 -0.00005 0.00004 -0.00001 2.04227 R39 2.04064 -0.00000 -0.00001 -0.00000 -0.00001 2.04063 R40 2.65912 0.00000 0.00006 -0.00003 0.00003 2.65915 R41 2.65814 -0.00002 0.00009 -0.00010 -0.00001 2.65813 R42 2.04310 0.00000 -0.00004 0.00003 -0.00000 2.04310 R43 2.62215 0.00002 0.00001 0.00003 0.00004 2.62219 R44 2.04927 -0.00000 -0.00007 0.00003 -0.00004 2.04923 R45 2.62411 0.00001 -0.00006 0.00006 0.00000 2.62411 R46 2.04689 0.00001 -0.00004 0.00003 -0.00000 2.04689 R47 2.65816 -0.00002 0.00006 -0.00007 -0.00001 2.65815 R48 2.04921 -0.00001 -0.00002 -0.00001 -0.00002 2.04919 R49 2.65575 0.00000 0.00005 -0.00003 0.00002 2.65577 R50 2.04946 -0.00001 -0.00000 -0.00002 -0.00002 2.04944 R51 2.70541 0.00000 -0.00010 0.00007 -0.00003 2.70538 A1 1.55762 0.00000 -0.00010 0.00006 -0.00004 1.55759 A2 1.87606 -0.00000 -0.00012 0.00011 -0.00001 1.87605 A3 2.10125 -0.00004 0.00002 -0.00004 -0.00001 2.10124 A4 1.90647 0.00002 0.00001 -0.00001 -0.00000 1.90646 A5 2.27532 0.00002 -0.00001 0.00004 0.00002 2.27534 A6 1.96291 -0.00000 -0.00006 0.00004 -0.00002 1.96289 A7 1.79267 -0.00000 -0.00015 0.00017 0.00002 1.79269 A8 1.79290 -0.00000 -0.00029 0.00024 -0.00004 1.79286 A9 1.87048 0.00001 -0.00007 0.00012 0.00005 1.87053 A10 1.90414 -0.00002 0.00016 -0.00014 0.00002 1.90415 A11 1.93075 -0.00000 0.00005 -0.00007 -0.00002 1.93073 A12 1.91941 0.00000 -0.00023 0.00020 -0.00004 1.91938 A13 1.90992 -0.00001 -0.00005 0.00004 -0.00001 1.90990 A14 1.92831 0.00001 0.00014 -0.00013 0.00000 1.92831 A15 1.94511 0.00001 0.00005 -0.00000 0.00005 1.94516 A16 1.97925 -0.00000 -0.00015 0.00013 -0.00001 1.97923 A17 1.85190 -0.00000 -0.00013 0.00007 -0.00007 1.85183 A18 1.91817 -0.00000 -0.00003 0.00000 -0.00003 1.91814 A19 1.89569 -0.00000 0.00011 -0.00014 -0.00003 1.89566 A20 1.86930 0.00000 0.00016 -0.00007 0.00008 1.86938 A21 1.95466 -0.00003 -0.00003 -0.00006 -0.00009 1.95457 A22 1.88954 0.00000 0.00008 -0.00008 -0.00000 1.88954 A23 1.87309 0.00002 0.00002 0.00007 0.00010 1.87319 A24 1.89663 0.00001 -0.00000 -0.00002 -0.00002 1.89661 A25 1.94206 0.00001 0.00001 0.00004 0.00006 1.94212 A26 1.90675 -0.00001 -0.00009 0.00005 -0.00004 1.90671 A27 2.14584 0.00001 0.00020 -0.00007 0.00013 2.14597 A28 2.10970 -0.00001 -0.00011 0.00003 -0.00008 2.10962 A29 2.02764 -0.00001 -0.00009 0.00004 -0.00005 2.02759 A30 1.92778 0.00001 0.00013 -0.00005 0.00008 1.92786 A31 1.93234 0.00000 -0.00006 0.00004 -0.00001 1.93233 A32 1.91806 0.00000 -0.00008 0.00005 -0.00003 1.91803 A33 1.89931 -0.00000 0.00001 -0.00002 -0.00001 1.89930 A34 1.89582 -0.00001 0.00001 -0.00003 -0.00002 1.89580 A35 1.88969 -0.00000 -0.00001 0.00001 -0.00000 1.88969 A36 1.97867 -0.00000 0.00006 -0.00005 0.00001 1.97868 A37 2.10683 -0.00002 -0.00008 -0.00002 -0.00010 2.10673 A38 2.19707 0.00002 0.00002 0.00008 0.00009 2.19716 A39 2.08123 -0.00000 0.00005 -0.00004 0.00001 2.08124 A40 2.04054 -0.00000 -0.00011 0.00006 -0.00005 2.04049 A41 2.16142 0.00001 0.00006 -0.00002 0.00004 2.16146 A42 2.13334 0.00000 0.00005 -0.00002 0.00003 2.13337 A43 2.05889 0.00001 0.00000 0.00005 0.00005 2.05894 A44 2.09093 -0.00001 -0.00005 -0.00003 -0.00008 2.09086 A45 1.99856 -0.00001 -0.00000 -0.00002 -0.00002 1.99854 A46 2.07690 -0.00000 0.00004 -0.00005 -0.00001 2.07689 A47 2.20772 0.00001 -0.00004 0.00007 0.00003 2.20775 A48 2.04647 -0.00000 0.00002 -0.00001 0.00001 2.04649 A49 2.11175 -0.00001 0.00003 -0.00004 -0.00001 2.11174 A50 2.12497 0.00001 -0.00005 0.00005 -0.00000 2.12496 A51 2.06750 -0.00000 0.00001 -0.00000 0.00001 2.06750 A52 2.12090 -0.00000 0.00003 -0.00003 -0.00001 2.12089 A53 2.09479 0.00000 -0.00004 0.00004 -0.00000 2.09479 A54 1.92944 -0.00001 0.00015 -0.00014 0.00002 1.92945 A55 2.14366 0.00001 -0.00015 0.00009 -0.00006 2.14360 A56 2.21007 0.00001 -0.00000 0.00005 0.00005 2.21011 A57 1.92699 0.00001 0.00010 -0.00004 0.00007 1.92706 A58 2.10457 -0.00001 -0.00013 0.00001 -0.00012 2.10445 A59 2.25162 0.00000 0.00002 0.00003 0.00005 2.25167 A60 2.06873 0.00000 0.00005 -0.00002 0.00004 2.06876 A61 2.08446 -0.00000 0.00001 -0.00001 0.00000 2.08446 A62 2.13000 -0.00000 -0.00006 0.00002 -0.00004 2.12996 A63 2.12485 0.00001 -0.00004 0.00010 0.00006 2.12491 A64 2.08869 -0.00000 0.00001 -0.00004 -0.00003 2.08866 A65 2.06965 -0.00001 0.00003 -0.00006 -0.00003 2.06962 A66 2.00327 -0.00000 0.00028 -0.00027 0.00001 2.00327 A67 2.12307 0.00000 -0.00016 0.00016 -0.00000 2.12307 A68 2.15684 -0.00000 -0.00011 0.00011 -0.00000 2.15684 A69 2.11118 0.00000 -0.00001 0.00003 0.00001 2.11120 A70 2.10050 0.00000 0.00008 -0.00002 0.00006 2.10055 A71 2.07149 -0.00001 -0.00006 -0.00001 -0.00007 2.07142 A72 2.11115 0.00001 0.00002 0.00003 0.00005 2.11119 A73 2.07484 -0.00000 0.00000 -0.00002 -0.00002 2.07482 A74 2.09720 -0.00001 -0.00002 -0.00001 -0.00003 2.09717 A75 2.09275 0.00000 -0.00008 0.00006 -0.00002 2.09273 A76 2.09817 -0.00000 -0.00000 0.00000 -0.00000 2.09816 A77 2.09227 0.00000 0.00008 -0.00006 0.00002 2.09229 A78 2.09269 -0.00000 -0.00008 0.00005 -0.00004 2.09265 A79 2.09871 0.00000 0.00002 0.00000 0.00002 2.09873 A80 2.09178 -0.00000 0.00007 -0.00005 0.00002 2.09180 A81 2.08895 -0.00000 0.00013 -0.00010 0.00003 2.08898 A82 2.09630 -0.00000 -0.00008 0.00005 -0.00002 2.09627 A83 2.09794 0.00001 -0.00005 0.00004 -0.00000 2.09794 A84 3.14097 0.00002 -0.00006 0.00027 0.00021 3.14117 A85 3.14067 0.00003 0.00022 0.00042 0.00064 3.14131 D1 0.00663 -0.00000 0.00009 -0.00013 -0.00004 0.00659 D2 3.11265 0.00000 0.00010 -0.00013 -0.00003 3.11262 D3 -0.00369 0.00000 -0.00011 0.00020 0.00009 -0.00360 D4 3.13390 0.00000 0.00022 0.00007 0.00028 3.13419 D5 -2.79829 0.00000 -0.00014 0.00019 0.00004 -2.79825 D6 -0.72074 0.00001 -0.00037 0.00041 0.00004 -0.72070 D7 1.40395 0.00001 -0.00007 0.00011 0.00004 1.40399 D8 3.12303 -0.00001 0.00080 -0.00056 0.00023 3.12326 D9 -0.00189 -0.00001 0.00001 -0.00022 -0.00022 -0.00210 D10 -0.98789 0.00000 -0.00011 0.00022 0.00011 -0.98779 D11 1.10284 -0.00001 -0.00008 0.00010 0.00003 1.10286 D12 -3.12416 -0.00000 -0.00012 0.00015 0.00003 -3.12413 D13 2.13303 0.00000 0.00087 -0.00021 0.00066 2.13369 D14 -2.05943 -0.00001 0.00090 -0.00032 0.00058 -2.05884 D15 -0.00324 -0.00001 0.00086 -0.00027 0.00058 -0.00265 D16 -0.00285 0.00001 0.00013 0.00001 0.00014 -0.00271 D17 -3.13851 0.00000 -0.00005 0.00006 0.00001 -3.13850 D18 -3.12556 0.00001 -0.00077 0.00040 -0.00037 -3.12593 D19 0.02196 0.00001 -0.00095 0.00045 -0.00049 0.02147 D20 -0.00761 0.00000 -0.00003 0.00002 -0.00002 -0.00763 D21 -3.11145 -0.00000 -0.00005 0.00002 -0.00003 -3.11148 D22 0.00476 -0.00000 -0.00006 0.00015 0.00009 0.00485 D23 -3.13387 -0.00000 -0.00002 -0.00003 -0.00005 -3.13392 D24 0.00612 0.00001 -0.00014 0.00037 0.00023 0.00635 D25 -3.13976 0.00000 0.00009 -0.00004 0.00005 -3.13971 D26 0.00612 -0.00000 -0.00020 0.00021 0.00000 0.00612 D27 3.14150 0.00000 -0.00001 0.00015 0.00013 -3.14155 D28 -0.00779 -0.00000 0.00022 -0.00037 -0.00015 -0.00795 D29 3.13818 0.00000 -0.00002 0.00005 0.00003 3.13821 D30 -0.92395 -0.00001 -0.00001 -0.00010 -0.00010 -0.92406 D31 1.25159 -0.00001 -0.00012 0.00001 -0.00011 1.25148 D32 -2.98448 -0.00000 -0.00009 0.00003 -0.00006 -2.98454 D33 -2.99163 0.00001 -0.00003 -0.00010 -0.00013 -2.99177 D34 -0.81609 0.00001 -0.00014 0.00000 -0.00014 -0.81623 D35 1.23102 0.00001 -0.00012 0.00003 -0.00009 1.23093 D36 1.17035 -0.00001 -0.00002 -0.00008 -0.00011 1.17024 D37 -2.93730 -0.00001 -0.00014 0.00002 -0.00011 -2.93741 D38 -0.89019 -0.00000 -0.00011 0.00005 -0.00006 -0.89025 D39 1.14961 -0.00002 0.00036 -0.00031 0.00005 1.14966 D40 -0.93696 -0.00000 0.00029 -0.00016 0.00013 -0.93684 D41 -3.03710 -0.00001 0.00038 -0.00023 0.00015 -3.03695 D42 -3.08675 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-0.00020 -0.00008 -0.00027 -3.12119 D61 1.05723 -0.00000 -0.00026 -0.00005 -0.00030 1.05693 D62 -1.02948 -0.00000 -0.00015 -0.00012 -0.00027 -1.02975 D63 1.96204 -0.00000 0.00008 0.00005 0.00012 1.96216 D64 -1.21986 0.00000 0.00009 0.00005 0.00014 -1.21972 D65 -2.13112 0.00000 0.00001 0.00015 0.00016 -2.13096 D66 0.97016 0.00001 0.00003 0.00015 0.00017 0.97034 D67 -0.07489 -0.00000 0.00022 -0.00006 0.00016 -0.07473 D68 3.02640 0.00000 0.00024 -0.00006 0.00017 3.02657 D69 -0.00110 -0.00000 -0.00006 0.00007 0.00001 -0.00109 D70 3.14147 0.00000 0.00008 -0.00003 0.00005 3.14152 D71 3.13586 -0.00000 -0.00020 0.00012 -0.00008 3.13577 D72 -0.00476 -0.00000 -0.00007 0.00002 -0.00005 -0.00481 D73 3.14136 -0.00000 -0.00001 -0.00003 -0.00005 3.14132 D74 0.00734 -0.00000 -0.00008 0.00003 -0.00005 0.00729 D75 0.00431 0.00000 0.00012 -0.00008 0.00004 0.00435 D76 -3.12972 0.00000 0.00006 -0.00002 0.00004 -3.12968 D77 -3.13879 0.00000 0.00011 -0.00005 0.00006 -3.13873 D78 0.00293 0.00000 0.00011 -0.00004 0.00006 0.00299 D79 0.00185 0.00000 -0.00003 0.00005 0.00002 0.00187 D80 -3.13961 0.00000 -0.00003 0.00005 0.00003 -3.13959 D81 -0.00107 -0.00000 -0.00009 0.00007 -0.00001 -0.00108 D82 -3.14139 -0.00000 -0.00002 0.00002 -0.00000 -3.14139 D83 3.13282 0.00000 -0.00002 0.00001 -0.00001 3.13281 D84 -0.00749 0.00000 0.00005 -0.00005 0.00000 -0.00749 D85 0.00036 -0.00000 0.00012 -0.00024 -0.00012 0.00024 D86 -3.13680 -0.00000 -0.00024 -0.00009 -0.00033 -3.13714 D87 3.13874 -0.00000 0.00008 -0.00005 0.00003 3.13877 D88 0.00157 -0.00000 -0.00028 0.00009 -0.00019 0.00139 D89 -3.06328 -0.00001 -0.00207 -0.00028 -0.00234 -3.06562 D90 0.07890 -0.00001 -0.00218 -0.00019 -0.00237 0.07653 D91 0.08166 -0.00001 -0.00203 -0.00047 -0.00250 0.07916 D92 -3.05934 -0.00001 -0.00214 -0.00039 -0.00253 -3.06187 D93 -3.14139 0.00000 -0.00010 0.00010 0.00000 -3.14139 D94 0.00175 0.00000 0.00007 -0.00006 0.00001 0.00176 D95 0.00007 0.00000 -0.00010 0.00009 -0.00000 0.00007 D96 -3.13997 0.00000 0.00007 -0.00006 0.00001 -3.13996 D97 3.14104 -0.00000 0.00015 -0.00016 -0.00000 3.14104 D98 -0.00212 -0.00000 -0.00001 0.00000 -0.00001 -0.00213 D99 -0.00181 -0.00000 0.00009 -0.00010 -0.00002 -0.00183 D100 3.13822 -0.00000 -0.00008 0.00006 -0.00003 3.13819 D101 -3.13750 -0.00000 -0.00019 0.00003 -0.00015 -3.13765 D102 0.00993 -0.00000 -0.00036 0.00002 -0.00034 0.00959 D103 0.00351 -0.00000 -0.00008 -0.00005 -0.00013 0.00339 D104 -3.13224 -0.00000 -0.00025 -0.00006 -0.00031 -3.13256 D105 3.13833 0.00000 0.00016 -0.00003 0.00012 3.13845 D106 -0.00133 0.00000 0.00015 -0.00003 0.00012 -0.00122 D107 -0.00269 0.00000 0.00005 0.00005 0.00009 -0.00260 D108 3.14083 0.00000 0.00004 0.00005 0.00009 3.14092 D109 -0.00199 0.00000 0.00005 0.00002 0.00008 -0.00191 D110 -3.14071 -0.00000 -0.00001 0.00000 -0.00001 -3.14072 D111 3.13386 0.00000 0.00022 0.00004 0.00026 3.13412 D112 -0.00485 0.00000 0.00015 0.00002 0.00017 -0.00468 D113 0.00037 -0.00000 0.00000 -0.00002 -0.00001 0.00035 D114 -3.14015 -0.00000 -0.00002 -0.00001 -0.00003 -3.14018 D115 3.14000 -0.00000 0.00001 -0.00002 -0.00001 3.14000 D116 -0.00051 -0.00000 -0.00001 -0.00001 -0.00003 -0.00054 D117 -0.00040 -0.00000 -0.00000 0.00001 0.00001 -0.00040 D118 -3.14104 -0.00000 -0.00001 -0.00003 -0.00004 -3.14108 D119 3.13832 0.00000 0.00007 0.00003 0.00010 3.13841 D120 -0.00232 -0.00000 0.00006 -0.00001 0.00005 -0.00227 D121 0.00121 0.00000 -0.00003 -0.00001 -0.00004 0.00117 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14133 D123 -3.14145 0.00000 -0.00000 -0.00001 -0.00002 -3.14147 D124 -0.00082 0.00000 0.00000 0.00002 0.00003 -0.00079 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008803 0.000006 NO RMS Displacement 0.001337 0.000004 NO Predicted change in Energy=-1.115005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762115 -1.778721 2.575592 2 9 0 -3.577369 -1.126293 1.748017 3 9 0 -7.050098 -1.128741 -1.414563 4 8 0 -0.881734 0.266869 -1.284062 5 7 0 -2.118442 2.064870 0.704431 6 7 0 1.550448 -1.022819 0.243187 7 7 0 -1.798218 2.767745 -0.418216 8 7 0 -3.443292 3.819361 0.725206 9 7 0 8.662787 1.008362 -1.653259 10 6 0 -1.572291 -0.219741 -0.148334 11 6 0 -0.893655 -1.577704 0.261064 12 6 0 -1.438721 0.811040 1.008863 13 6 0 -3.057895 -0.468336 -0.481017 14 6 0 -0.816861 -2.550452 -0.930186 15 6 0 0.478723 -1.403101 0.872514 16 6 0 -3.987316 -0.905000 0.468308 17 6 0 -3.547191 -0.268074 -1.777948 18 6 0 2.664557 -0.993275 1.065362 19 6 0 -5.327223 -1.134281 0.189486 20 6 0 -4.884549 -0.484412 -2.110232 21 6 0 -3.099704 2.708578 1.366249 22 6 0 2.424429 -1.371932 2.365070 23 6 0 -5.752536 -0.914065 -1.115038 24 6 0 3.959186 -0.571725 0.499806 25 6 0 -2.623858 3.804977 -0.358828 26 6 0 5.144534 -0.606171 1.257349 27 6 0 4.023911 -0.120572 -0.830929 28 6 0 6.353591 -0.201155 0.710001 29 6 0 5.228337 0.286325 -1.389549 30 6 0 6.404662 0.249698 -0.621443 31 6 0 7.649847 0.667993 -1.190735 32 1 0 -1.534594 -2.017308 1.029725 33 1 0 -0.379653 1.025269 1.165542 34 1 0 -1.867551 0.425663 1.932808 35 1 0 -0.166297 -2.149563 -1.708376 36 1 0 -1.809303 -2.721595 -1.353981 37 1 0 -0.414688 -3.511943 -0.600038 38 1 0 -1.069294 1.224509 -1.354247 39 1 0 -2.849659 0.059299 -2.539091 40 1 0 -6.007893 -1.470816 0.961701 41 1 0 -5.250782 -0.325933 -3.117919 42 1 0 -3.519658 2.342340 2.292244 43 1 0 3.113577 -1.430567 3.194361 44 1 0 -2.627000 4.571797 -1.120988 45 1 0 5.129132 -0.956786 2.283395 46 1 0 3.114486 -0.092672 -1.418658 47 1 0 7.259887 -0.233482 1.304535 48 1 0 5.264714 0.633358 -2.416400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465609 0.000000 3 F 8.796277 4.696995 0.000000 4 O 4.667291 4.289622 6.325621 0.000000 5 N 5.154807 3.660746 6.245840 2.952348 0.000000 6 N 2.575455 5.345066 8.759494 3.148220 4.817397 7 N 6.015691 4.798070 6.614949 2.800717 1.362685 8 N 7.242091 5.052090 6.486245 4.818603 2.198613 9 N 9.384649 12.882036 15.859349 9.580397 11.086470 10 C 3.911476 2.904879 5.695260 1.415464 2.498987 11 C 2.852897 3.101149 6.396178 2.406243 3.868464 12 C 3.742349 2.978830 6.412745 2.421542 1.458351 13 C 5.064824 2.381460 4.152749 2.433329 2.950422 14 C 3.921634 4.101391 6.411640 2.840199 5.066289 15 C 1.766883 4.158727 7.873318 3.048026 4.335935 16 C 5.268883 1.361867 3.602208 3.753494 3.516897 17 C 6.309158 3.629033 3.625349 2.763105 3.694070 18 C 2.552842 6.280553 10.027108 4.436658 5.688550 19 C 6.571821 2.343303 2.353997 4.888449 4.560264 20 C 7.450973 4.123933 2.364048 4.155660 4.698139 21 C 6.042517 3.883317 6.169566 4.231488 1.347309 22 C 1.724263 6.038433 10.203501 5.189658 5.933549 23 C 7.537178 3.601871 1.348877 5.014767 5.038964 24 C 3.998373 7.659323 11.188360 5.226846 6.628051 25 C 7.159142 5.446596 6.711762 4.050835 2.100937 26 C 4.724218 8.751164 12.494849 6.598248 7.758286 27 C 4.999315 8.089617 11.135112 4.941740 6.697909 28 C 6.101946 10.027828 13.602687 7.519659 8.769849 29 C 6.319327 9.454114 12.359733 6.111012 7.843668 30 C 6.795134 10.351262 13.548421 7.316483 8.814538 31 C 8.222681 11.743343 14.811034 8.541515 10.048004 32 H 2.778759 2.341533 6.097941 3.316218 4.136528 33 H 3.339795 3.897934 7.469374 2.613009 2.077687 34 H 3.491078 2.316504 6.362378 3.368279 2.063700 35 H 4.399074 4.962776 6.965280 2.555588 5.233923 36 H 4.789859 3.910683 5.477845 3.129887 5.219471 37 H 3.804412 4.605132 7.097307 3.868519 5.975387 38 H 5.274190 4.630416 6.427397 0.978356 2.458672 39 H 6.525581 4.507159 4.507737 2.343269 3.882966 40 H 6.966524 2.577680 2.617219 5.860077 5.262612 41 H 8.407234 5.207516 2.604508 4.775251 5.489795 42 H 5.949539 3.511543 6.184887 4.904712 2.135779 43 H 2.456311 6.852245 11.163941 6.236993 6.766968 44 H 8.091964 6.450010 7.221227 4.648113 3.142526 45 H 4.453290 8.724593 12.729419 7.096097 8.009423 46 H 4.932590 7.475101 10.217252 4.014619 6.045331 47 H 6.798852 10.883010 14.593514 8.557872 9.674482 48 H 7.142234 9.930820 12.480516 6.260617 8.142469 6 7 8 9 10 6 N 0.000000 7 N 5.100920 0.000000 8 N 6.972551 2.262648 0.000000 9 N 7.635940 10.679579 12.653693 0.000000 10 C 3.248033 3.008147 4.536304 10.417767 0.000000 11 C 2.506363 4.490276 5.987018 10.083549 1.572328 12 C 3.589488 2.448364 3.626122 10.448267 1.555460 13 C 4.697738 3.473176 4.470777 11.871360 1.542562 14 C 3.051986 5.432163 7.086112 10.151440 2.571805 15 C 1.299716 4.924063 6.532840 8.897954 2.578591 16 C 5.543590 4.366592 4.762514 12.968697 2.584989 17 C 5.535390 3.758188 4.794132 12.277150 2.560900 18 C 1.384949 6.021846 7.783507 6.883039 4.474628 19 C 6.878783 5.296128 5.326796 14.272597 3.879435 20 C 6.872965 4.792168 5.351578 13.636991 3.858775 21 C 6.067001 2.209453 1.327715 12.262315 3.633456 22 C 2.321231 6.535622 8.004300 7.792938 4.859889 23 C 7.429009 5.447744 5.578927 14.552902 4.346384 24 C 2.464012 6.718818 8.609826 5.408903 5.580431 25 C 6.410527 1.327049 1.358973 11.699785 4.165148 26 C 3.757603 7.898901 9.675705 4.843187 6.873210 27 C 2.843553 6.512288 8.585088 4.844573 5.638551 28 C 4.895226 8.748671 10.589792 3.518567 7.972246 29 C 4.231613 7.514879 9.599566 3.519422 6.931469 30 C 5.092178 8.583070 10.561162 2.596025 8.004748 31 C 6.489811 9.709360 11.690153 1.164400 9.323224 32 H 3.335436 5.006272 6.148378 10.969944 2.149532 33 H 2.961535 2.748971 4.169740 9.471623 2.167650 34 H 4.078680 3.319257 3.931723 11.139454 2.198835 35 H 2.832907 5.339250 7.231118 9.377007 2.852151 36 H 4.089586 5.568540 7.055285 11.120559 2.787299 37 H 3.281544 6.432860 8.042184 10.195244 3.518903 38 H 3.803330 1.946551 4.085737 9.739073 1.947586 39 H 5.317234 3.597126 5.014589 11.585415 2.724931 40 H 7.605621 6.131144 5.883798 15.106727 4.740456 41 H 7.618359 5.364647 5.934652 14.053931 4.728742 42 H 6.420974 3.238969 2.154769 12.874722 4.038926 43 H 3.364382 7.402856 8.755056 7.761542 5.881928 44 H 7.114194 2.106032 2.154281 11.850767 5.001730 45 H 4.119926 8.316190 9.936095 5.643206 7.166981 46 H 2.464369 5.772134 7.931242 5.661356 4.857546 47 H 5.860649 9.696623 11.459458 3.501265 8.950888 48 H 4.859228 7.644172 9.790285 3.502843 7.253727 11 12 13 14 15 11 C 0.000000 12 C 2.561718 0.000000 13 C 2.542699 2.545245 0.000000 14 C 1.539875 3.930172 3.091795 0.000000 15 C 1.512540 2.932167 3.900449 2.498937 0.000000 16 C 3.172731 3.119668 1.398469 3.836025 4.511872 17 C 3.593599 3.657383 1.400552 3.658230 4.951890 18 C 3.694499 4.482815 5.950908 4.304333 2.232267 19 C 4.456262 4.424489 2.458232 4.858248 5.852162 20 C 4.769232 4.825006 2.447706 4.712443 6.205276 21 C 4.945736 2.547006 3.675177 6.175953 5.473099 22 C 3.934318 4.639891 6.242802 4.770072 2.452441 23 C 5.093408 5.108420 2.803881 5.203155 6.558819 24 C 4.961759 5.595406 7.086051 5.363848 3.597738 25 C 5.687804 3.498398 4.297037 6.631981 6.185975 26 C 6.196466 6.738655 8.385748 6.641067 4.748999 27 C 5.243867 5.838928 7.098969 5.417310 4.137023 28 C 7.390467 7.863459 9.490310 7.721710 5.998763 29 C 6.608926 7.104742 8.369981 6.693485 5.525389 30 C 7.575199 8.030669 9.490800 7.751552 6.330908 31 C 8.952223 9.352045 10.791232 9.061535 7.744123 32 H 1.093112 2.830049 2.646148 2.154214 2.110785 33 H 2.803167 1.091818 3.480660 4.167614 2.592229 34 H 2.785081 1.089075 2.835966 4.261214 3.158101 35 H 2.175952 4.215166 3.562902 1.090654 2.763015 36 H 2.180659 4.266132 2.719968 1.092627 3.454096 37 H 2.170758 4.724975 4.032896 1.093255 2.722832 38 H 3.239209 2.427287 2.753687 3.807083 3.776129 39 H 3.787690 3.891509 2.134814 3.678538 4.985558 40 H 5.163114 5.107487 3.433494 5.629535 6.487582 41 H 5.654114 5.731915 3.432533 5.421652 7.064777 42 H 5.136957 2.884831 3.975438 6.452022 5.659595 43 H 4.968278 5.524909 7.247163 5.806409 3.512006 44 H 6.536889 4.482361 5.098841 7.351152 7.022746 45 H 6.383519 6.919995 8.654939 6.944185 4.880172 46 H 4.592601 5.238439 6.254486 4.662058 3.730139 47 H 8.329226 8.766083 10.473776 8.694607 6.894841 48 H 7.069874 7.529943 8.615409 7.023606 6.153847 16 17 18 19 20 16 C 0.000000 17 C 2.375932 0.000000 18 C 6.679197 6.869944 0.000000 19 C 1.387682 2.790990 8.040869 0.000000 20 C 2.762389 1.394898 8.205628 2.430431 0.000000 21 C 3.827806 4.352779 6.857183 4.595016 5.046462 22 C 6.702701 7.351418 1.374875 8.054672 8.616100 23 C 2.371301 2.391716 8.695279 1.389665 1.388674 24 C 7.953549 7.850226 1.474321 9.308606 9.221256 25 C 4.972630 4.410917 7.281406 5.657304 5.155288 26 C 9.170745 9.212677 2.517339 10.539304 10.580073 27 C 8.153717 7.631526 2.491059 9.461108 9.007200 28 C 10.367650 10.208813 3.789817 11.729581 11.590071 29 C 9.476241 8.801596 3.773186 10.767140 10.167786 30 C 10.512568 10.032196 4.287036 11.841035 11.410595 31 C 11.859607 11.251431 5.718645 13.174124 12.620800 32 H 2.751047 3.872130 4.322358 3.983688 4.840589 33 H 4.150579 4.513332 3.654007 5.485872 5.770955 34 H 2.899797 4.131848 4.827613 4.176353 5.126079 35 H 4.570238 3.869791 4.128481 5.591765 5.019573 36 H 3.371127 3.036407 5.371754 4.156635 3.877376 37 H 4.549856 4.660765 4.312655 5.514492 5.605915 38 H 4.046154 2.923576 4.971390 5.106560 4.248304 39 H 3.356871 1.083080 6.671324 3.874027 2.149492 40 H 2.155531 3.873928 8.686206 1.082997 3.416382 41 H 3.846127 2.168200 8.977626 3.405613 1.083824 42 H 3.753753 4.835441 7.132747 4.446996 5.406964 43 H 7.624321 8.392919 2.219343 8.964606 9.643855 44 H 5.862732 4.970181 7.984405 6.447315 5.624978 45 H 9.295528 9.604551 2.749376 10.665426 10.945360 46 H 7.392977 6.673665 2.680276 8.656416 8.038427 47 H 11.298220 11.238142 4.663856 12.668469 12.617881 48 H 9.812653 8.880871 4.639981 11.050082 10.215219 21 22 23 24 25 21 C 0.000000 22 C 6.940047 0.000000 23 C 5.130092 8.898514 0.000000 24 C 7.831924 2.544606 9.851013 0.000000 25 C 2.098669 7.726915 5.712253 7.951681 0.000000 26 C 8.886332 3.035195 11.156575 1.407164 9.078446 27 C 7.973555 3.786641 9.812710 1.406621 7.734704 28 C 9.912720 4.421345 12.263659 2.432012 9.888685 29 C 9.100440 4.970802 11.049700 2.432417 8.666041 30 C 10.016485 5.233660 12.222743 2.812879 9.706861 31 C 11.236325 6.641538 13.495648 4.244503 10.774124 32 H 4.989671 4.227709 4.858826 5.705448 6.083878 33 H 3.205073 3.879216 6.150605 4.671093 3.884191 34 H 2.655352 4.673253 5.116380 6.082692 4.152512 35 H 6.454435 4.889738 5.751919 4.938142 6.581597 36 H 6.208991 5.794603 4.344346 6.429147 6.652065 37 H 7.054820 4.629482 5.958759 5.383801 7.646956 38 H 3.704878 5.725463 5.153977 5.652396 3.172750 39 H 4.725768 7.342698 3.376694 7.482877 4.339889 40 H 5.107696 8.548876 2.165184 10.018202 6.405425 41 H 5.826076 9.490318 2.146903 9.898072 5.619406 42 H 1.080721 7.009515 5.215313 8.224215 3.157523 43 H 7.686312 1.079855 9.871457 2.951829 8.541326 44 H 3.143467 8.543855 6.313771 8.512381 1.081162 45 H 9.054822 2.737597 11.400082 2.167542 9.474417 46 H 7.363347 4.053305 8.910161 2.150235 7.017371 47 H 10.769431 5.079612 13.252950 3.414180 10.805755 48 H 9.411614 5.911926 11.201244 3.414804 8.747705 26 27 28 29 30 26 C 0.000000 27 C 2.419195 0.000000 28 C 1.387605 2.794346 0.000000 29 C 2.794573 1.388619 2.431449 0.000000 30 C 2.418738 2.418462 1.406634 1.405371 0.000000 31 C 3.727358 3.728097 2.459368 2.459453 1.431625 32 H 6.830364 6.160895 8.100871 7.543000 8.420063 33 H 5.760787 4.968925 6.859170 6.206776 7.058452 34 H 7.119710 6.530386 8.335187 7.836396 8.659369 35 H 6.275549 4.737569 7.221758 5.927670 7.079221 36 H 7.723336 6.408221 8.788941 7.653576 8.765525 37 H 6.542045 5.590696 7.647688 6.847912 7.788064 38 H 6.984518 5.293755 7.835360 6.367228 7.572798 39 H 8.874848 7.084923 9.763414 8.162537 9.452834 40 H 11.189801 10.279775 12.429066 11.613302 12.630836 41 H 11.282025 9.554707 12.220066 10.638329 11.933696 42 H 9.210481 8.527930 10.317651 9.711345 10.552765 43 H 2.925138 4.329868 4.263941 5.332182 5.311769 44 H 9.636627 8.144758 10.333664 8.952302 10.025018 45 H 1.084407 3.408779 2.132099 3.878876 3.394210 46 H 3.397909 1.083170 3.877468 2.147754 3.402649 47 H 2.148451 3.878723 1.084384 3.414013 2.162005 48 H 3.879086 2.149819 3.414154 1.084518 2.160682 31 32 33 34 35 31 C 0.000000 32 H 9.823199 0.000000 33 H 8.375712 3.257239 0.000000 34 H 10.019786 2.625742 1.778220 0.000000 35 H 8.324583 3.063809 4.287713 4.773288 0.000000 36 H 10.049452 2.500709 4.736126 4.551001 1.775468 37 H 9.102611 2.478760 4.868757 4.902128 1.773751 38 H 8.738414 4.050827 2.620045 3.475643 3.510722 39 H 10.603216 4.333375 4.556131 4.593107 3.573456 40 H 13.990759 4.507070 6.160282 4.656405 6.458657 41 H 13.081596 5.820116 6.625834 6.125438 5.582510 42 H 11.819155 4.953884 3.586610 2.555837 6.886740 43 H 6.649118 5.160951 4.727568 5.463401 5.942337 44 H 10.993549 7.016781 4.780863 5.205080 7.181696 45 H 4.589497 6.863063 5.960272 7.140564 6.737842 46 H 4.604352 5.595780 4.487414 6.026748 3.883076 47 H 2.681623 8.977775 7.743793 9.172749 8.239976 48 H 2.681849 8.070465 6.696475 8.356313 6.143438 36 37 38 39 40 36 H 0.000000 37 H 1.771449 0.000000 38 H 4.014891 4.840591 0.000000 39 H 3.196904 4.737381 2.435419 0.000000 40 H 4.955299 6.155418 6.084254 4.956938 0.000000 41 H 4.549115 6.314917 4.795753 2.499767 4.304332 42 H 6.470218 7.230406 4.533291 5.385441 4.743608 43 H 6.825608 5.583749 6.725748 8.405496 9.390826 44 H 7.342785 8.397176 3.699351 4.735318 7.230574 45 H 8.030376 6.751071 7.510724 9.378161 11.226951 46 H 5.582036 4.981629 4.386700 6.070379 9.528021 47 H 9.772852 8.560071 8.863979 10.819524 13.329760 48 H 7.901023 7.262115 6.449597 8.135579 11.954530 41 42 43 44 45 41 H 0.000000 42 H 6.275854 0.000000 43 H 10.536963 7.684300 0.000000 44 H 5.904213 4.173424 9.359746 0.000000 45 H 11.718138 9.256667 2.262032 10.114971 0.000000 46 H 8.539298 7.981977 4.803115 7.403414 4.302404 47 H 13.269645 11.126950 4.711299 11.257193 2.453864 48 H 10.582439 10.112228 6.353568 8.914513 4.963367 46 47 48 46 H 0.000000 47 H 4.961850 0.000000 48 H 2.479131 4.310161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690816 0.0621437 0.0589551 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6684264442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000015 -0.000050 -0.000034 Rot= 1.000000 -0.000050 -0.000003 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3043 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3137 1905. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203813 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006388 -0.000003801 -0.000010537 2 9 0.000007316 -0.000003801 -0.000006020 3 9 -0.000024563 -0.000001890 -0.000006060 4 8 -0.000003900 0.000018471 -0.000001389 5 7 -0.000009834 0.000042637 0.000053794 6 7 -0.000017964 0.000007649 0.000019191 7 7 0.000004730 0.000005080 -0.000011716 8 7 -0.000008623 -0.000017296 -0.000009812 9 7 -0.000019511 0.000001255 0.000007392 10 6 -0.000017905 -0.000027077 0.000015397 11 6 0.000002606 0.000023078 -0.000009982 12 6 -0.000012292 -0.000012263 -0.000033414 13 6 0.000003158 -0.000001564 0.000000650 14 6 -0.000003825 0.000004399 0.000007543 15 6 0.000003666 -0.000004191 -0.000017141 16 6 0.000026530 -0.000000552 0.000003843 17 6 0.000004848 0.000003546 0.000000629 18 6 0.000027525 0.000000905 0.000005802 19 6 -0.000038388 -0.000000877 -0.000031384 20 6 -0.000010302 -0.000000117 -0.000004171 21 6 0.000007880 -0.000034598 0.000002320 22 6 -0.000007557 -0.000004788 -0.000007397 23 6 0.000038513 -0.000000561 0.000030474 24 6 -0.000006348 -0.000008363 -0.000007892 25 6 0.000024350 0.000000662 -0.000003628 26 6 -0.000005547 0.000010565 -0.000015817 27 6 0.000000041 -0.000011613 0.000020568 28 6 -0.000013814 0.000001304 -0.000017653 29 6 0.000008628 0.000003316 0.000004831 30 6 -0.000004696 0.000001414 0.000007287 31 6 0.000033384 0.000005254 -0.000014912 32 1 -0.000004861 -0.000009711 0.000008785 33 1 0.000002625 0.000002995 -0.000005374 34 1 0.000000758 0.000000777 0.000006832 35 1 -0.000001397 0.000000221 -0.000000141 36 1 -0.000004624 -0.000000425 -0.000008427 37 1 0.000003303 -0.000003955 -0.000006608 38 1 0.000004196 0.000000258 0.000004354 39 1 -0.000002127 0.000004956 0.000001177 40 1 0.000006021 -0.000001086 0.000002367 41 1 0.000003534 0.000003030 0.000003166 42 1 -0.000000340 0.000002133 0.000013244 43 1 0.000002310 -0.000005012 -0.000000907 44 1 -0.000003371 0.000004305 0.000005428 45 1 0.000000875 -0.000000618 0.000009290 46 1 -0.000002979 0.000003414 -0.000004308 47 1 0.000000935 -0.000000525 -0.000000468 48 1 0.000000645 0.000003061 0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053794 RMS 0.000013025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032049 RMS 0.000007155 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= -1.20D-07 DEPred=-1.12D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.28D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00241 0.00362 0.00559 0.00662 Eigenvalues --- 0.00750 0.00963 0.01178 0.01458 0.01590 Eigenvalues --- 0.01612 0.01707 0.01745 0.01906 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02108 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 --- 0.02361 0.02432 0.02442 0.02819 0.02908 Eigenvalues --- 0.03732 0.03843 0.04827 0.04941 0.05236 Eigenvalues --- 0.05515 0.05572 0.05628 0.05828 0.06301 Eigenvalues --- 0.06778 0.07640 0.08202 0.09376 0.12860 Eigenvalues --- 0.14653 0.15931 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16011 Eigenvalues --- 0.16022 0.16100 0.16111 0.16224 0.17099 Eigenvalues --- 0.17736 0.18993 0.19289 0.21939 0.22212 Eigenvalues --- 0.22561 0.22824 0.23492 0.23668 0.24107 Eigenvalues --- 0.24383 0.24615 0.24665 0.24971 0.24990 Eigenvalues --- 0.25002 0.25294 0.25655 0.25671 0.26047 Eigenvalues --- 0.26746 0.27321 0.28032 0.28519 0.29562 Eigenvalues --- 0.30940 0.31906 0.33085 0.33272 0.34423 Eigenvalues --- 0.34520 0.34651 0.34713 0.34874 0.35097 Eigenvalues --- 0.35275 0.35434 0.35440 0.35524 0.35581 Eigenvalues --- 0.35631 0.35675 0.35726 0.35923 0.36040 Eigenvalues --- 0.36836 0.39791 0.40943 0.41163 0.41780 Eigenvalues --- 0.42350 0.42837 0.43425 0.44885 0.45484 Eigenvalues --- 0.45706 0.46161 0.46479 0.46977 0.47039 Eigenvalues --- 0.47136 0.47919 0.48179 0.49051 0.51188 Eigenvalues --- 0.52217 0.52571 0.54030 0.55103 0.61286 Eigenvalues --- 0.61374 0.66198 1.27159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.35854336D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35648 -0.74339 -0.67900 -0.08203 0.08224 RFO-DIIS coefs: 0.06571 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237157 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000443 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 3.33892 -0.00000 0.00029 -0.00010 0.00019 3.33911 R2 3.25839 -0.00000 -0.00014 0.00005 -0.00008 3.25830 R3 2.57356 -0.00000 0.00002 0.00000 0.00002 2.57357 R4 2.54901 0.00003 -0.00003 0.00003 -0.00001 2.54900 R5 2.67484 0.00001 -0.00011 0.00003 -0.00008 2.67476 R6 1.84882 -0.00000 -0.00006 0.00003 -0.00002 1.84880 R7 2.57510 0.00002 -0.00013 0.00006 -0.00007 2.57503 R8 2.75588 -0.00000 -0.00002 0.00001 -0.00001 2.75588 R9 2.54604 -0.00003 0.00006 -0.00004 0.00002 2.54606 R10 2.45611 -0.00001 -0.00002 -0.00002 -0.00004 2.45607 R11 2.61717 0.00001 0.00011 -0.00001 0.00010 2.61728 R12 2.50776 -0.00002 -0.00001 -0.00002 -0.00003 2.50773 R13 2.50902 0.00001 0.00005 -0.00003 0.00002 2.50904 R14 2.56809 0.00001 0.00010 -0.00003 0.00007 2.56816 R15 2.20040 -0.00002 0.00006 -0.00003 0.00002 2.20042 R16 2.97127 -0.00001 0.00000 -0.00001 -0.00001 2.97126 R17 2.93939 -0.00001 0.00000 0.00001 0.00001 2.93940 R18 2.91502 -0.00001 -0.00003 0.00003 -0.00001 2.91501 R19 2.90994 -0.00000 -0.00009 0.00005 -0.00004 2.90990 R20 2.85829 0.00000 -0.00009 0.00004 -0.00005 2.85824 R21 2.06568 0.00001 -0.00003 0.00003 -0.00001 2.06568 R22 2.06324 0.00000 -0.00001 0.00002 0.00000 2.06324 R23 2.05805 0.00000 -0.00003 0.00002 -0.00001 2.05804 R24 2.64272 -0.00001 -0.00013 0.00003 -0.00010 2.64262 R25 2.64666 -0.00000 0.00010 -0.00003 0.00007 2.64673 R26 2.06104 -0.00000 0.00004 -0.00002 0.00002 2.06106 R27 2.06477 0.00001 -0.00001 0.00002 0.00000 2.06477 R28 2.06595 0.00000 0.00000 0.00001 0.00001 2.06596 R29 2.62234 0.00002 0.00002 0.00002 0.00004 2.62238 R30 2.63598 0.00000 -0.00007 0.00003 -0.00004 2.63594 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00001 2.04672 R32 2.59814 -0.00001 -0.00001 -0.00001 -0.00002 2.59812 R33 2.78606 -0.00001 -0.00004 0.00001 -0.00003 2.78603 R34 2.62609 -0.00002 -0.00002 -0.00002 -0.00004 2.62605 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04656 R36 2.62421 0.00000 0.00008 -0.00002 0.00006 2.62427 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04227 0.00001 -0.00003 0.00002 -0.00001 2.04226 R39 2.04063 0.00000 -0.00003 0.00002 -0.00001 2.04062 R40 2.65915 -0.00001 0.00006 -0.00004 0.00002 2.65918 R41 2.65813 -0.00001 -0.00004 0.00002 -0.00002 2.65811 R42 2.04310 0.00000 -0.00001 0.00000 -0.00001 2.04309 R43 2.62219 -0.00000 0.00009 -0.00005 0.00004 2.62223 R44 2.04923 0.00001 -0.00008 0.00005 -0.00002 2.04921 R45 2.62411 0.00001 0.00002 -0.00000 0.00001 2.62412 R46 2.04689 0.00000 0.00001 -0.00000 0.00000 2.04690 R47 2.65815 -0.00001 -0.00003 0.00000 -0.00002 2.65813 R48 2.04919 0.00000 -0.00004 0.00002 -0.00002 2.04917 R49 2.65577 -0.00001 0.00003 -0.00002 0.00001 2.65578 R50 2.04944 -0.00000 -0.00005 0.00002 -0.00003 2.04942 R51 2.70538 0.00002 -0.00005 0.00004 -0.00001 2.70537 A1 1.55759 0.00001 -0.00008 0.00005 -0.00004 1.55755 A2 1.87605 0.00000 0.00000 0.00001 0.00001 1.87606 A3 2.10124 -0.00003 -0.00002 -0.00004 -0.00006 2.10118 A4 1.90646 0.00002 -0.00004 0.00007 0.00003 1.90649 A5 2.27534 0.00001 0.00007 -0.00003 0.00004 2.27538 A6 1.96289 0.00001 -0.00006 0.00008 0.00001 1.96290 A7 1.79269 -0.00000 0.00005 -0.00005 0.00000 1.79270 A8 1.79286 0.00001 -0.00013 0.00008 -0.00004 1.79282 A9 1.87053 0.00001 0.00009 -0.00005 0.00004 1.87057 A10 1.90415 -0.00002 0.00011 -0.00008 0.00003 1.90418 A11 1.93073 0.00000 -0.00007 0.00012 0.00005 1.93077 A12 1.91938 0.00001 -0.00009 0.00002 -0.00007 1.91931 A13 1.90990 -0.00001 -0.00005 0.00000 -0.00005 1.90986 A14 1.92831 0.00001 0.00000 -0.00001 -0.00000 1.92831 A15 1.94516 -0.00000 0.00009 -0.00004 0.00005 1.94520 A16 1.97923 0.00000 -0.00004 0.00003 -0.00001 1.97923 A17 1.85183 0.00000 -0.00013 0.00006 -0.00006 1.85177 A18 1.91814 0.00000 -0.00006 0.00005 -0.00001 1.91813 A19 1.89566 -0.00000 -0.00004 -0.00000 -0.00005 1.89562 A20 1.86938 -0.00000 0.00019 -0.00011 0.00007 1.86945 A21 1.95457 -0.00000 -0.00014 0.00011 -0.00002 1.95455 A22 1.88954 -0.00001 -0.00000 -0.00002 -0.00002 1.88951 A23 1.87319 0.00000 0.00019 -0.00013 0.00006 1.87325 A24 1.89661 0.00000 -0.00007 0.00006 -0.00001 1.89661 A25 1.94212 0.00000 0.00011 -0.00007 0.00004 1.94215 A26 1.90671 0.00000 -0.00009 0.00005 -0.00005 1.90666 A27 2.14597 -0.00002 0.00024 -0.00014 0.00010 2.14606 A28 2.10962 0.00001 -0.00016 0.00012 -0.00004 2.10958 A29 2.02759 0.00000 -0.00008 0.00003 -0.00006 2.02753 A30 1.92786 -0.00000 0.00016 -0.00007 0.00009 1.92795 A31 1.93233 0.00000 -0.00003 0.00003 0.00000 1.93233 A32 1.91803 0.00001 -0.00006 0.00005 -0.00001 1.91802 A33 1.89930 -0.00000 -0.00002 -0.00001 -0.00003 1.89927 A34 1.89580 -0.00000 -0.00005 -0.00000 -0.00005 1.89575 A35 1.88969 -0.00000 -0.00000 -0.00000 -0.00001 1.88968 A36 1.97868 -0.00001 0.00003 -0.00005 -0.00002 1.97866 A37 2.10673 -0.00000 -0.00020 0.00007 -0.00014 2.10659 A38 2.19716 0.00001 0.00017 -0.00001 0.00016 2.19732 A39 2.08124 -0.00001 0.00000 -0.00003 -0.00002 2.08121 A40 2.04049 0.00001 -0.00008 0.00004 -0.00004 2.04045 A41 2.16146 0.00000 0.00007 -0.00002 0.00006 2.16152 A42 2.13337 -0.00000 0.00005 -0.00003 0.00002 2.13339 A43 2.05894 0.00000 0.00010 -0.00003 0.00007 2.05901 A44 2.09086 0.00000 -0.00015 0.00006 -0.00009 2.09077 A45 1.99854 -0.00001 -0.00002 -0.00003 -0.00005 1.99849 A46 2.07689 -0.00000 -0.00004 0.00003 -0.00001 2.07688 A47 2.20775 0.00001 0.00006 0.00000 0.00007 2.20781 A48 2.04649 -0.00000 0.00002 -0.00002 0.00000 2.04649 A49 2.11174 -0.00000 -0.00002 -0.00001 -0.00003 2.11171 A50 2.12496 0.00001 -0.00000 0.00003 0.00003 2.12499 A51 2.06750 0.00000 0.00001 0.00000 0.00001 2.06752 A52 2.12089 -0.00000 -0.00001 -0.00001 -0.00002 2.12088 A53 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A54 1.92945 -0.00002 0.00008 -0.00008 -0.00000 1.92945 A55 2.14360 0.00001 -0.00014 0.00009 -0.00004 2.14356 A56 2.21011 0.00000 0.00006 -0.00001 0.00005 2.21016 A57 1.92706 -0.00000 0.00014 -0.00004 0.00009 1.92715 A58 2.10445 0.00000 -0.00023 0.00008 -0.00015 2.10430 A59 2.25167 0.00000 0.00010 -0.00003 0.00006 2.25173 A60 2.06876 -0.00000 0.00007 -0.00002 0.00005 2.06881 A61 2.08446 -0.00000 0.00000 -0.00001 -0.00000 2.08446 A62 2.12996 0.00000 -0.00007 0.00003 -0.00004 2.12991 A63 2.12491 0.00000 0.00014 -0.00005 0.00008 2.12499 A64 2.08866 0.00000 -0.00007 0.00005 -0.00002 2.08864 A65 2.06962 -0.00001 -0.00006 0.00000 -0.00006 2.06956 A66 2.00327 -0.00001 0.00003 -0.00002 0.00002 2.00329 A67 2.12307 0.00001 -0.00001 0.00002 0.00001 2.12308 A68 2.15684 0.00000 -0.00003 0.00000 -0.00002 2.15681 A69 2.11120 0.00000 0.00003 -0.00001 0.00002 2.11121 A70 2.10055 -0.00000 0.00010 -0.00001 0.00008 2.10064 A71 2.07142 -0.00000 -0.00012 0.00002 -0.00010 2.07132 A72 2.11119 0.00000 0.00009 -0.00002 0.00007 2.11126 A73 2.07482 0.00000 -0.00004 0.00002 -0.00002 2.07480 A74 2.09717 -0.00000 -0.00005 0.00000 -0.00005 2.09712 A75 2.09273 0.00001 -0.00004 0.00004 0.00000 2.09274 A76 2.09816 -0.00000 0.00000 -0.00003 -0.00002 2.09814 A77 2.09229 -0.00000 0.00003 -0.00002 0.00002 2.09230 A78 2.09265 0.00000 -0.00006 0.00003 -0.00003 2.09262 A79 2.09873 -0.00000 0.00004 -0.00002 0.00002 2.09875 A80 2.09180 -0.00000 0.00003 -0.00001 0.00001 2.09181 A81 2.08898 -0.00001 0.00005 -0.00005 0.00000 2.08898 A82 2.09627 0.00001 -0.00004 0.00003 -0.00001 2.09627 A83 2.09794 0.00000 -0.00001 0.00001 0.00000 2.09794 A84 3.14117 0.00000 0.00004 -0.00001 0.00003 3.14120 A85 3.14131 -0.00001 0.00007 -0.00025 -0.00017 3.14113 D1 0.00659 0.00000 -0.00006 0.00015 0.00009 0.00668 D2 3.11262 0.00000 -0.00010 0.00024 0.00014 3.11276 D3 -0.00360 -0.00000 0.00020 -0.00028 -0.00008 -0.00368 D4 3.13419 0.00000 0.00047 -0.00006 0.00041 3.13460 D5 -2.79825 0.00000 0.00016 0.00011 0.00026 -2.79799 D6 -0.72070 0.00000 0.00017 0.00006 0.00022 -0.72048 D7 1.40399 0.00001 0.00020 0.00007 0.00027 1.40426 D8 3.12326 -0.00001 0.00038 -0.00006 0.00032 3.12358 D9 -0.00210 0.00000 -0.00025 0.00025 -0.00001 -0.00211 D10 -0.98779 0.00000 -0.00000 -0.00018 -0.00018 -0.98797 D11 1.10286 -0.00000 -0.00017 -0.00005 -0.00022 1.10264 D12 -3.12413 -0.00000 -0.00018 -0.00008 -0.00026 -3.12439 D13 2.13369 -0.00001 0.00078 -0.00056 0.00022 2.13391 D14 -2.05884 -0.00001 0.00061 -0.00043 0.00018 -2.05866 D15 -0.00265 -0.00001 0.00060 -0.00045 0.00015 -0.00250 D16 -0.00271 0.00000 0.00008 0.00015 0.00023 -0.00249 D17 -3.13850 0.00000 0.00002 -0.00010 -0.00008 -3.13858 D18 -3.12593 0.00001 -0.00064 0.00050 -0.00014 -3.12607 D19 0.02147 0.00001 -0.00069 0.00024 -0.00045 0.02102 D20 -0.00763 0.00000 -0.00009 0.00001 -0.00007 -0.00770 D21 -3.11148 -0.00000 -0.00004 -0.00008 -0.00012 -3.11160 D22 0.00485 -0.00000 0.00025 -0.00024 0.00001 0.00486 D23 -3.13392 -0.00000 -0.00004 -0.00008 -0.00012 -3.13404 D24 0.00635 -0.00001 0.00036 -0.00058 -0.00022 0.00613 D25 -3.13971 0.00000 0.00001 0.00010 0.00010 -3.13961 D26 0.00612 -0.00001 0.00013 -0.00047 -0.00033 0.00579 D27 -3.14155 -0.00000 0.00019 -0.00020 -0.00001 -3.14156 D28 -0.00795 0.00001 -0.00032 0.00067 0.00035 -0.00760 D29 3.13821 0.00000 0.00004 -0.00002 0.00002 3.13823 D30 -0.92406 -0.00001 0.00004 -0.00031 -0.00027 -0.92432 D31 1.25148 -0.00000 -0.00000 -0.00025 -0.00025 1.25123 D32 -2.98454 -0.00000 0.00013 -0.00033 -0.00020 -2.98474 D33 -2.99177 0.00000 -0.00009 -0.00020 -0.00029 -2.99205 D34 -0.81623 0.00001 -0.00014 -0.00013 -0.00027 -0.81650 D35 1.23093 0.00001 -0.00001 -0.00021 -0.00022 1.23071 D36 1.17024 -0.00000 -0.00001 -0.00020 -0.00021 1.17003 D37 -2.93741 0.00000 -0.00006 -0.00014 -0.00019 -2.93760 D38 -0.89025 -0.00000 0.00007 -0.00022 -0.00015 -0.89039 D39 1.14966 -0.00001 0.00008 -0.00020 -0.00013 1.14953 D40 -0.93684 -0.00000 0.00021 -0.00028 -0.00008 -0.93692 D41 -3.03695 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1.01010 -0.00000 -0.00044 0.00020 -0.00025 1.00986 D60 -3.12119 0.00000 -0.00061 0.00032 -0.00029 -3.12149 D61 1.05693 0.00000 -0.00067 0.00035 -0.00032 1.05661 D62 -1.02975 -0.00000 -0.00061 0.00030 -0.00030 -1.03006 D63 1.96216 0.00000 0.00025 0.00009 0.00034 1.96250 D64 -1.21972 0.00000 0.00021 0.00018 0.00039 -1.21933 D65 -2.13096 0.00000 0.00029 0.00010 0.00039 -2.13057 D66 0.97034 0.00000 0.00024 0.00020 0.00044 0.97078 D67 -0.07473 -0.00000 0.00031 0.00006 0.00037 -0.07436 D68 3.02657 0.00000 0.00026 0.00016 0.00042 3.02699 D69 -0.00109 -0.00000 0.00005 -0.00002 0.00002 -0.00106 D70 3.14152 0.00000 0.00013 -0.00010 0.00003 3.14155 D71 3.13577 -0.00000 -0.00019 0.00013 -0.00006 3.13572 D72 -0.00481 -0.00000 -0.00011 0.00006 -0.00005 -0.00486 D73 3.14132 -0.00000 -0.00013 0.00008 -0.00005 3.14127 D74 0.00729 -0.00000 -0.00012 0.00006 -0.00007 0.00722 D75 0.00435 0.00000 0.00011 -0.00007 0.00003 0.00438 D76 -3.12968 -0.00000 0.00011 -0.00010 0.00001 -3.12967 D77 -3.13873 0.00000 0.00012 -0.00008 0.00004 -3.13869 D78 0.00299 0.00000 0.00013 -0.00008 0.00005 0.00305 D79 0.00187 0.00000 0.00005 -0.00001 0.00003 0.00191 D80 -3.13959 0.00000 0.00005 -0.00000 0.00004 -3.13954 D81 -0.00108 -0.00000 -0.00004 0.00004 -0.00000 -0.00109 D82 -3.14139 -0.00000 -0.00001 0.00001 0.00000 -3.14139 D83 3.13281 0.00000 -0.00004 0.00006 0.00002 3.13283 D84 -0.00749 0.00000 -0.00001 0.00003 0.00002 -0.00747 D85 0.00024 0.00000 -0.00029 0.00035 0.00006 0.00030 D86 -3.13714 -0.00000 -0.00059 0.00011 -0.00048 -3.13762 D87 3.13877 0.00000 0.00002 0.00018 0.00020 3.13896 D88 0.00139 -0.00000 -0.00028 -0.00006 -0.00034 0.00104 D89 -3.06562 -0.00001 -0.00376 -0.00046 -0.00422 -3.06984 D90 0.07653 -0.00001 -0.00384 -0.00036 -0.00420 0.07233 D91 0.07916 -0.00001 -0.00408 -0.00028 -0.00437 0.07480 D92 -3.06187 -0.00001 -0.00417 -0.00018 -0.00435 -3.06622 D93 -3.14139 0.00000 -0.00001 0.00002 0.00001 -3.14139 D94 0.00176 0.00000 0.00003 -0.00003 0.00000 0.00176 D95 0.00007 0.00000 -0.00001 0.00001 -0.00000 0.00006 D96 -3.13996 0.00000 0.00002 -0.00003 -0.00001 -3.13998 D97 3.14104 -0.00000 0.00001 -0.00003 -0.00002 3.14101 D98 -0.00213 -0.00000 -0.00003 0.00001 -0.00001 -0.00215 D99 -0.00183 -0.00000 -0.00003 0.00000 -0.00002 -0.00185 D100 3.13819 0.00000 -0.00007 0.00005 -0.00002 3.13817 D101 -3.13765 -0.00000 -0.00026 0.00003 -0.00024 -3.13789 D102 0.00959 -0.00000 -0.00057 0.00001 -0.00055 0.00904 D103 0.00339 -0.00000 -0.00018 -0.00008 -0.00026 0.00313 D104 -3.13256 -0.00000 -0.00048 -0.00009 -0.00057 -3.13313 D105 3.13845 0.00000 0.00021 -0.00003 0.00018 3.13863 D106 -0.00122 -0.00000 0.00021 -0.00005 0.00015 -0.00106 D107 -0.00260 0.00000 0.00013 0.00007 0.00020 -0.00240 D108 3.14092 0.00000 0.00012 0.00005 0.00017 3.14109 D109 -0.00191 0.00000 0.00010 0.00003 0.00013 -0.00178 D110 -3.14072 0.00000 -0.00002 0.00000 -0.00001 -3.14073 D111 3.13412 0.00000 0.00040 0.00004 0.00044 3.13456 D112 -0.00468 0.00000 0.00028 0.00002 0.00030 -0.00438 D113 0.00035 -0.00000 0.00001 -0.00003 -0.00002 0.00033 D114 -3.14018 -0.00000 -0.00005 -0.00002 -0.00008 -3.14026 D115 3.14000 0.00000 0.00001 -0.00000 0.00001 3.14000 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00040 0.00000 0.00003 0.00002 0.00005 -0.00035 D118 -3.14108 -0.00000 -0.00001 -0.00001 -0.00003 -3.14111 D119 3.13841 0.00000 0.00015 0.00004 0.00020 3.13861 D120 -0.00227 0.00000 0.00011 0.00001 0.00012 -0.00215 D121 0.00117 -0.00000 -0.00009 -0.00002 -0.00011 0.00106 D122 -3.14133 -0.00000 -0.00004 0.00001 -0.00003 -3.14136 D123 -3.14147 -0.00000 -0.00003 -0.00002 -0.00005 -3.14152 D124 -0.00079 0.00000 0.00002 0.00001 0.00003 -0.00076 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.015753 0.000006 NO RMS Displacement 0.002372 0.000004 NO Predicted change in Energy=-1.154671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762177 -1.780063 2.574932 2 9 0 -3.577485 -1.127362 1.747528 3 9 0 -7.050110 -1.128282 -1.415183 4 8 0 -0.881743 0.267334 -1.283763 5 7 0 -2.118305 2.064668 0.705295 6 7 0 1.550344 -1.022768 0.242861 7 7 0 -1.797636 2.767956 -0.416921 8 7 0 -3.442700 3.819512 0.726631 9 7 0 8.662650 1.008400 -1.653615 10 6 0 -1.572342 -0.219664 -0.148280 11 6 0 -0.893789 -1.577789 0.260707 12 6 0 -1.438784 0.810643 1.009347 13 6 0 -3.057941 -0.468142 -0.481060 14 6 0 -0.817263 -2.550316 -0.930711 15 6 0 0.478670 -1.403461 0.871987 16 6 0 -3.987378 -0.905365 0.467913 17 6 0 -3.547222 -0.267250 -1.777941 18 6 0 2.664509 -0.993547 1.065063 19 6 0 -5.327286 -1.134577 0.188935 20 6 0 -4.884530 -0.483491 -2.110401 21 6 0 -3.099429 2.708407 1.367305 22 6 0 2.424375 -1.372914 2.364552 23 6 0 -5.752578 -0.913715 -1.115464 24 6 0 3.959098 -0.571736 0.499651 25 6 0 -2.622876 3.805465 -0.357162 26 6 0 5.143676 -0.601703 1.258611 27 6 0 4.024620 -0.124843 -0.832470 28 6 0 6.352739 -0.196742 0.711182 29 6 0 5.229019 0.282020 -1.391189 30 6 0 6.404579 0.249675 -0.621713 31 6 0 7.649751 0.667912 -1.191059 32 1 0 -1.534728 -2.017472 1.029318 33 1 0 -0.379708 1.024701 1.166211 34 1 0 -1.867695 0.424954 1.933118 35 1 0 -0.166957 -2.149323 -1.709079 36 1 0 -1.809816 -2.721478 -1.354243 37 1 0 -0.414917 -3.511830 -0.600827 38 1 0 -1.069082 1.225039 -1.353473 39 1 0 -2.849748 0.060569 -2.538939 40 1 0 -6.007932 -1.471537 0.960982 41 1 0 -5.250700 -0.324515 -3.118030 42 1 0 -3.519675 2.341775 2.293008 43 1 0 3.113531 -1.432340 3.193773 44 1 0 -2.625668 4.572614 -1.118987 45 1 0 5.127723 -0.948450 2.285949 46 1 0 3.115792 -0.100234 -1.421273 47 1 0 7.258395 -0.225592 1.306846 48 1 0 5.265972 0.625670 -2.419143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465790 0.000000 3 F 8.796457 4.697006 0.000000 4 O 4.667316 4.289630 6.325644 0.000000 5 N 5.155063 3.661217 6.246123 2.952261 0.000000 6 N 2.575512 5.345054 8.759455 3.148014 4.817166 7 N 6.015672 4.798563 6.615564 2.800604 1.362649 8 N 7.242407 5.052916 6.487021 4.818522 2.198627 9 N 9.384755 12.882165 15.859165 9.580262 11.086440 10 C 3.911612 2.904928 5.695311 1.415420 2.498967 11 C 2.852854 3.100927 6.396166 2.406244 3.868408 12 C 3.742598 2.979063 6.412859 2.421535 1.458346 13 C 5.064931 2.381408 4.152805 2.433330 2.950505 14 C 3.921410 4.100804 6.411340 2.840415 5.066291 15 C 1.766983 4.158750 7.873335 3.047874 4.335894 16 C 5.269051 1.361877 3.602231 3.753474 3.517226 17 C 6.309281 3.629000 3.625355 2.763109 3.694063 18 C 2.552877 6.280617 10.027143 4.436519 5.688358 19 C 6.572000 2.343303 2.354009 4.888461 4.560631 20 C 7.451090 4.123900 2.364069 4.155643 4.698218 21 C 6.042907 3.884099 6.170114 4.231445 1.347317 22 C 1.724219 6.038488 10.203534 5.189512 5.933468 23 C 7.537347 3.601860 1.348874 5.014801 5.039233 24 C 3.998394 7.659373 11.188342 5.226695 6.627800 25 C 7.159182 5.447364 6.712798 4.050741 2.100900 26 C 4.724274 8.750657 12.494593 6.597315 7.755775 27 C 4.999368 8.090330 11.135353 4.942657 6.700313 28 C 6.102037 10.027433 13.602410 7.518836 8.767701 29 C 6.319413 9.454756 12.359876 6.111724 7.845779 30 C 6.795225 10.351384 13.548322 7.316359 8.814459 31 C 8.222770 11.743472 14.810890 8.541396 10.047985 32 H 2.778680 2.341149 6.098006 3.316183 4.136353 33 H 3.339925 3.898087 7.469484 2.613047 2.077665 34 H 3.491454 2.316789 6.362475 3.368274 2.063738 35 H 4.399135 4.962282 6.964675 2.555786 5.233992 36 H 4.789554 3.909840 5.477469 3.130381 5.219583 37 H 3.803947 4.604596 7.097201 3.868644 5.975350 38 H 5.274137 4.630560 6.427645 0.978342 2.458530 39 H 6.525765 4.507170 4.507686 2.343344 3.882843 40 H 6.966663 2.577631 2.617273 5.860066 5.263015 41 H 8.407326 5.207482 2.604536 4.775207 5.489800 42 H 5.950066 3.512236 6.185139 4.904618 2.135757 43 H 2.456164 6.852323 11.163983 6.236941 6.767104 44 H 8.091912 6.450782 7.222440 4.647995 3.142486 45 H 4.453435 8.723677 12.729113 7.094692 8.005139 46 H 4.932645 7.476379 10.217753 4.016752 6.050195 47 H 6.798918 10.882265 14.593068 8.556640 9.671073 48 H 7.142305 9.931818 12.480792 6.261940 8.146187 6 7 8 9 10 6 N 0.000000 7 N 5.100379 0.000000 8 N 6.972245 2.262680 0.000000 9 N 7.635912 10.679093 12.653357 0.000000 10 C 3.247943 3.008122 4.536370 10.417737 0.000000 11 C 2.506423 4.490169 5.987060 10.083578 1.572325 12 C 3.589399 2.448283 3.626142 10.448418 1.555465 13 C 4.697655 3.473444 4.471078 11.871281 1.542559 14 C 3.052251 5.432231 7.086214 10.151640 2.571825 15 C 1.299697 4.923776 6.532819 8.897936 2.578560 16 C 5.543537 4.367058 4.763200 12.968678 2.585011 17 C 5.535307 3.758444 4.794312 12.276959 2.560900 18 C 1.385003 6.021289 7.783192 6.883074 4.474595 19 C 6.878750 5.296722 5.327644 14.272549 3.879483 20 C 6.872864 4.792567 5.351959 13.636733 3.858770 21 C 6.066830 2.209451 1.327725 12.262238 3.633537 22 C 2.321230 6.535195 8.004165 7.793100 4.859841 23 C 7.428971 5.448324 5.579632 14.552764 4.346438 24 C 2.464034 6.718157 8.609367 5.408955 5.580376 25 C 6.409963 1.327033 1.359013 11.699037 4.165203 26 C 3.757802 7.895810 9.672435 4.843210 6.872422 27 C 2.843351 6.514570 8.587759 4.844569 5.639422 28 C 4.895369 8.745893 10.586839 3.518568 7.971581 29 C 4.231458 7.516845 9.601965 3.519421 6.932173 30 C 5.092170 8.582541 10.560809 2.596030 8.004729 31 C 6.489783 9.708892 11.689850 1.164412 9.323206 32 H 3.335510 5.006101 6.148363 10.969985 2.149480 33 H 2.961386 2.748775 4.169667 9.471849 2.167650 34 H 4.078709 3.319224 3.931829 11.139714 2.198860 35 H 2.833429 5.339327 7.231194 9.377433 2.852154 36 H 4.089870 5.568896 7.055558 11.120889 2.787438 37 H 3.281690 6.432841 8.042276 10.195247 3.518918 38 H 3.802935 1.946411 4.085608 9.738770 1.947544 39 H 5.317221 3.597200 5.014498 11.585227 2.724985 40 H 7.605566 6.131763 5.884772 15.106694 4.740476 41 H 7.618224 5.364981 5.934918 14.053558 4.728713 42 H 6.420930 3.238944 2.154801 12.874889 4.038931 43 H 3.364400 7.402645 8.755165 7.761901 5.881948 44 H 7.113509 2.106021 2.154300 11.849708 5.001769 45 H 4.120360 8.311304 9.930614 5.643150 7.165715 46 H 2.463947 5.777284 7.936733 5.661333 4.859359 47 H 5.860836 9.692492 11.454823 3.501286 8.949824 48 H 4.858961 7.648061 9.794769 3.502847 7.254926 11 12 13 14 15 11 C 0.000000 12 C 2.561657 0.000000 13 C 2.542653 2.545245 0.000000 14 C 1.539852 3.930160 3.091646 0.000000 15 C 1.512514 2.932193 3.900407 2.498888 0.000000 16 C 3.172598 3.119803 1.398417 3.835577 4.511870 17 C 3.593647 3.657368 1.400591 3.658260 4.951858 18 C 3.694565 4.482769 5.950880 4.304576 2.232308 19 C 4.456173 4.424636 2.458243 4.857801 5.852178 20 C 4.769240 4.825016 2.447736 4.712334 6.205231 21 C 4.945794 2.547034 3.675410 6.176029 5.473170 22 C 3.934254 4.639881 6.242748 4.770037 2.452438 23 C 5.093394 5.108527 2.803939 5.202877 6.558831 24 C 4.961829 5.595345 7.085997 5.364171 3.597746 25 C 5.687787 3.498340 4.297481 6.632130 6.185734 26 C 6.196736 6.736885 8.385154 6.642515 4.749165 27 C 5.243743 5.840908 7.099578 5.416308 4.136882 28 C 7.390696 7.862032 9.489783 7.722956 5.998892 29 C 6.608815 7.106449 8.370470 6.692659 5.525271 30 C 7.575254 8.030777 9.490750 7.751802 6.330908 31 C 8.952256 9.352199 10.791171 9.061738 7.744104 32 H 1.093109 2.829812 2.646099 2.154157 2.110814 33 H 2.803064 1.091819 3.480663 4.167647 2.592171 34 H 2.785037 1.089070 2.835941 4.261122 3.158248 35 H 2.176004 4.215303 3.562609 1.090665 2.763158 36 H 2.180641 4.266158 2.719887 1.092629 3.454047 37 H 2.170731 4.724906 4.032859 1.093258 2.722664 38 H 3.239159 2.427205 2.753820 3.807289 3.775874 39 H 3.787876 3.891499 2.134887 3.678874 4.985596 40 H 5.162958 5.107622 3.433473 5.628971 6.487570 41 H 5.654133 5.731887 3.432555 5.421616 7.064704 42 H 5.136974 2.884832 3.975460 6.451973 5.659758 43 H 4.968164 5.525058 7.247147 5.806236 3.511982 44 H 6.536851 4.482291 5.099317 7.351321 7.022419 45 H 6.384065 6.916872 8.654023 6.946634 4.880575 46 H 4.592272 5.242306 6.255744 4.659664 3.729859 47 H 8.329524 8.763744 10.472928 8.696393 6.895009 48 H 7.069617 7.532763 8.616270 7.021970 6.153630 16 17 18 19 20 16 C 0.000000 17 C 2.375877 0.000000 18 C 6.679219 6.869918 0.000000 19 C 1.387703 2.790965 8.040912 0.000000 20 C 2.762347 1.394877 8.205590 2.430410 0.000000 21 C 3.828408 4.352887 6.857025 4.595697 5.046706 22 C 6.702717 7.351375 1.374866 8.054710 8.616053 23 C 2.371304 2.391734 8.695310 1.389643 1.388705 24 C 7.953540 7.850157 1.474305 9.308612 9.221166 25 C 4.973382 4.411352 7.280775 5.658274 5.155974 26 C 9.170254 9.212177 2.517394 10.538937 10.579656 27 C 8.154283 7.631971 2.491020 9.461552 9.007479 28 C 10.367225 10.208326 3.789877 11.729248 11.589640 29 C 9.476715 8.801913 3.773189 10.767502 10.167946 30 C 10.512573 10.032069 4.287067 11.841029 11.410421 31 C 11.859603 11.251274 5.718669 13.174097 12.620583 32 H 2.750900 3.872223 4.322417 3.983621 4.840671 33 H 4.150670 4.513348 3.653876 5.485990 5.770983 34 H 2.899937 4.131818 4.827685 4.176492 5.126072 35 H 4.569720 3.869513 4.129028 5.591168 5.019118 36 H 3.370504 3.036665 5.371999 4.155989 3.877399 37 H 4.549543 4.660926 4.312748 5.514202 5.605986 38 H 4.046297 2.923743 4.971031 5.106771 4.248488 39 H 3.356843 1.083075 6.671358 3.873999 2.149415 40 H 2.155529 3.873901 8.686227 1.082995 3.416381 41 H 3.846084 2.168169 8.977549 3.405596 1.083822 42 H 3.754149 4.835328 7.132766 4.447427 5.406937 43 H 7.624364 8.392914 2.219362 8.964659 9.643835 44 H 5.863511 4.970690 7.983621 6.448367 5.625794 45 H 9.294739 9.603848 2.749549 10.664863 10.944829 46 H 7.394071 6.674643 2.680210 8.657263 8.039087 47 H 11.297492 11.237393 4.663905 12.667887 12.617239 48 H 9.813443 8.881488 4.639953 11.050686 10.215588 21 22 23 24 25 21 C 0.000000 22 C 6.940035 0.000000 23 C 5.130605 8.898535 0.000000 24 C 7.831664 2.544626 9.850999 0.000000 25 C 2.098672 7.726453 5.713205 7.950874 0.000000 26 C 8.883547 3.035205 11.156250 1.407176 9.074865 27 C 7.976113 3.786743 9.813052 1.406610 7.737082 28 C 9.910290 4.421432 12.263334 2.432053 9.885377 29 C 9.102730 4.970959 11.049944 2.432462 8.668110 30 C 10.016373 5.233795 12.222673 2.812926 9.706110 31 C 11.236268 6.641679 13.495543 4.244543 10.773416 32 H 4.989635 4.227624 4.858870 5.705508 6.083829 33 H 3.205025 3.879105 6.150710 4.670990 3.883956 34 H 2.655460 4.673364 5.116464 6.082741 4.152533 35 H 6.454538 4.890018 5.751371 4.938785 6.581695 36 H 6.209153 5.794518 4.344006 6.429517 6.652534 37 H 7.054891 4.629256 5.958663 5.383977 7.647042 38 H 3.704770 5.725148 5.154226 5.651997 3.172619 39 H 4.725688 7.342715 3.376675 7.482861 4.340030 40 H 5.108466 8.548891 2.165179 10.018191 6.406470 41 H 5.826218 9.490238 2.146931 9.897934 5.620016 42 H 1.080717 7.009690 5.215530 8.224154 3.157536 43 H 7.686524 1.079849 9.871493 2.951935 8.541084 44 H 3.143464 8.543260 6.314854 8.511373 1.081159 45 H 9.050001 2.737597 11.399638 2.167593 9.468766 46 H 7.368419 4.053424 8.910850 2.150215 7.022758 47 H 10.765525 5.079650 13.252416 3.414198 10.800827 48 H 9.415674 5.912086 11.201684 3.414829 8.751959 26 27 28 29 30 26 C 0.000000 27 C 2.419154 0.000000 28 C 1.387626 2.794310 0.000000 29 C 2.794583 1.388626 2.431445 0.000000 30 C 2.418748 2.418448 1.406622 1.405376 0.000000 31 C 3.727361 3.728086 2.459347 2.459453 1.431618 32 H 6.830670 6.160735 8.101136 7.542864 8.420123 33 H 5.758601 4.971345 6.857464 6.208839 7.058604 34 H 7.118167 6.532238 8.333976 7.838035 8.659585 35 H 6.277351 4.736695 7.223342 5.926975 7.079735 36 H 7.724733 6.407449 8.790198 7.652945 8.765880 37 H 6.544028 5.588812 7.649336 6.846311 7.788124 38 H 6.982717 5.295227 7.833753 6.368421 7.572478 39 H 8.874391 7.085432 9.762953 8.162894 9.452729 40 H 11.189439 10.280183 12.428744 11.613645 12.630833 41 H 11.281616 9.554852 12.219614 10.638344 11.933433 42 H 9.208022 8.530486 10.315560 9.713678 10.552881 43 H 2.925114 4.330158 4.264086 5.332560 5.312072 44 H 9.632717 8.147056 10.329959 8.954295 10.023994 45 H 1.084394 3.408769 2.132046 3.878874 3.394166 46 H 3.397876 1.083172 3.877435 2.147732 3.402625 47 H 2.148447 3.878677 1.084372 3.414006 2.161995 48 H 3.879082 2.149827 3.414141 1.084504 2.160683 31 32 33 34 35 31 C 0.000000 32 H 9.823239 0.000000 33 H 8.375931 3.256935 0.000000 34 H 10.020044 2.625484 1.778187 0.000000 35 H 8.325027 3.063821 4.288004 4.773365 0.000000 36 H 10.049777 2.500532 4.736217 4.550838 1.775460 37 H 9.102609 2.478801 4.868652 4.902011 1.773734 38 H 8.738125 4.050728 2.619959 3.475572 3.510926 39 H 10.603072 4.333588 4.556181 4.593092 3.573466 40 H 13.990741 4.506913 6.160376 4.656532 6.457988 41 H 13.081275 5.820227 6.625834 6.125400 5.582070 42 H 11.819332 4.953782 3.586607 2.555926 6.886753 43 H 6.649444 5.160772 4.727661 5.463644 5.942526 44 H 10.992549 7.016737 4.780602 5.205089 7.181776 45 H 4.589426 6.863686 5.956419 7.137688 6.740621 46 H 4.604328 5.595403 4.492112 6.030166 3.880468 47 H 2.681611 8.978134 7.741035 9.170657 8.242112 48 H 2.681861 8.070168 6.699827 8.358928 6.141783 36 37 38 39 40 36 H 0.000000 37 H 1.771450 0.000000 38 H 4.015430 4.840695 0.000000 39 H 3.197616 4.737796 2.435588 0.000000 40 H 4.954472 6.154987 6.084444 4.956907 0.000000 41 H 4.549291 6.315067 4.795904 2.499641 4.304347 42 H 6.470130 7.230387 4.533136 5.385203 4.744162 43 H 6.825370 5.583298 6.725576 8.405561 9.390846 44 H 7.343346 8.397270 3.699216 4.735507 7.231718 45 H 8.032688 6.754646 7.507985 9.377510 11.226396 46 H 5.580056 4.977752 4.390230 6.071466 9.528796 47 H 9.774626 8.562611 8.861632 10.818804 13.329195 48 H 7.899632 7.259317 6.451962 8.136252 11.955101 41 42 43 44 45 41 H 0.000000 42 H 6.275738 0.000000 43 H 10.536911 7.684709 0.000000 44 H 5.904984 4.173439 9.359369 0.000000 45 H 11.717676 9.252195 2.261694 10.108947 0.000000 46 H 8.539758 7.986783 4.803453 7.408863 4.302421 47 H 13.269016 11.123429 4.711330 11.251763 2.453759 48 H 10.582612 10.116174 6.353993 8.918899 4.963351 46 47 48 46 H 0.000000 47 H 4.961805 0.000000 48 H 2.479104 4.310150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690424 0.0621431 0.0589581 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6451542340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000037 -0.000126 -0.000048 Rot= 1.000000 -0.000090 -0.000007 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= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2446 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2431 666. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203827 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013056 0.000011016 -0.000041241 2 9 0.000004658 -0.000000070 -0.000004479 3 9 -0.000023496 -0.000002788 -0.000004017 4 8 0.000000224 0.000009482 -0.000014748 5 7 -0.000002040 0.000037870 0.000087658 6 7 -0.000000804 -0.000001004 0.000030785 7 7 0.000018070 0.000027430 -0.000014174 8 7 0.000051648 -0.000010582 -0.000002977 9 7 -0.000040778 -0.000013209 0.000016857 10 6 -0.000024266 -0.000042345 0.000045965 11 6 -0.000000567 0.000031087 -0.000025322 12 6 -0.000007443 -0.000012577 -0.000036849 13 6 0.000004487 0.000011420 -0.000061058 14 6 -0.000001664 -0.000006186 -0.000010949 15 6 0.000010595 -0.000014799 0.000032696 16 6 0.000009775 -0.000009960 0.000037607 17 6 0.000012514 0.000006085 0.000012538 18 6 -0.000004724 0.000010430 -0.000004363 19 6 -0.000029691 -0.000000403 -0.000022645 20 6 -0.000029883 -0.000007082 0.000007244 21 6 -0.000015510 -0.000053956 -0.000027332 22 6 0.000009692 -0.000016048 0.000004328 23 6 0.000051883 0.000008507 0.000009659 24 6 0.000011020 -0.000004429 -0.000004738 25 6 -0.000034351 -0.000003691 -0.000014300 26 6 0.000008848 0.000015755 -0.000025967 27 6 -0.000003943 -0.000001035 -0.000005560 28 6 -0.000043090 -0.000008363 -0.000008736 29 6 0.000008845 -0.000006497 0.000028912 30 6 -0.000003901 -0.000000195 -0.000004143 31 6 0.000056836 0.000027652 -0.000025711 32 1 0.000004625 -0.000013122 0.000014137 33 1 0.000002927 0.000003278 -0.000006194 34 1 -0.000008907 -0.000001297 0.000007680 35 1 -0.000003028 0.000004158 0.000006729 36 1 -0.000003556 -0.000000787 -0.000008166 37 1 0.000000490 -0.000003653 -0.000007264 38 1 0.000004083 0.000012652 -0.000001195 39 1 0.000007451 0.000004978 0.000005357 40 1 0.000004738 -0.000002635 0.000002427 41 1 0.000001632 0.000003274 0.000002596 42 1 -0.000002360 0.000005900 0.000016699 43 1 0.000010442 -0.000003525 -0.000004141 44 1 -0.000001818 0.000006958 0.000005315 45 1 -0.000002445 -0.000005494 0.000016450 46 1 -0.000000931 0.000002674 -0.000001207 47 1 0.000007260 -0.000000320 0.000002853 48 1 -0.000000492 0.000005445 -0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087658 RMS 0.000019777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046613 RMS 0.000009388 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= -1.36D-07 DEPred=-1.15D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.90D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00242 0.00366 0.00428 0.00646 Eigenvalues --- 0.00724 0.00960 0.01178 0.01458 0.01559 Eigenvalues --- 0.01629 0.01741 0.01777 0.01905 0.02000 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 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 --- 0.02361 0.02434 0.02445 0.02899 0.03190 Eigenvalues --- 0.03761 0.04180 0.04831 0.05056 0.05305 Eigenvalues --- 0.05516 0.05627 0.05694 0.05840 0.06275 Eigenvalues --- 0.06900 0.07821 0.08285 0.09373 0.12857 Eigenvalues --- 0.14708 0.15937 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16032 0.16107 0.16119 0.16335 0.17102 Eigenvalues --- 0.17754 0.19020 0.19433 0.21932 0.22263 Eigenvalues --- 0.22607 0.23071 0.23461 0.23719 0.24144 Eigenvalues --- 0.24383 0.24629 0.24837 0.24977 0.25001 Eigenvalues --- 0.25052 0.25360 0.25672 0.25686 0.26231 Eigenvalues --- 0.26921 0.27271 0.28129 0.28535 0.29826 Eigenvalues --- 0.30869 0.32190 0.33208 0.33550 0.34424 Eigenvalues --- 0.34523 0.34653 0.34664 0.34863 0.35149 Eigenvalues --- 0.35270 0.35435 0.35442 0.35529 0.35602 Eigenvalues --- 0.35630 0.35683 0.35804 0.35939 0.36040 Eigenvalues --- 0.37184 0.40031 0.40956 0.41163 0.41799 Eigenvalues --- 0.42424 0.43116 0.43442 0.45015 0.45555 Eigenvalues --- 0.46126 0.46416 0.46704 0.46971 0.47040 Eigenvalues --- 0.47361 0.48012 0.48532 0.48930 0.51198 Eigenvalues --- 0.52198 0.53386 0.54584 0.57134 0.61394 Eigenvalues --- 0.62521 0.68926 1.29695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.97130765D-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: 1.92672 -0.65003 -0.36988 0.09320 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00242680 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33911 -0.00003 0.00021 -0.00007 0.00013 3.33924 R2 3.25830 0.00001 -0.00009 0.00003 -0.00006 3.25825 R3 2.57357 -0.00000 0.00002 -0.00000 0.00002 2.57359 R4 2.54900 0.00002 -0.00001 0.00002 0.00001 2.54901 R5 2.67476 0.00002 -0.00009 0.00005 -0.00004 2.67471 R6 1.84880 0.00001 -0.00003 0.00002 -0.00001 1.84879 R7 2.57503 0.00004 -0.00007 0.00005 -0.00003 2.57500 R8 2.75588 0.00000 -0.00001 0.00002 0.00001 2.75588 R9 2.54606 -0.00003 0.00002 -0.00002 -0.00001 2.54605 R10 2.45607 -0.00001 -0.00004 -0.00001 -0.00005 2.45603 R11 2.61728 -0.00001 0.00011 -0.00004 0.00007 2.61735 R12 2.50773 -0.00001 -0.00003 0.00001 -0.00002 2.50771 R13 2.50904 0.00000 0.00002 -0.00001 0.00002 2.50905 R14 2.56816 -0.00002 0.00008 -0.00005 0.00004 2.56820 R15 2.20042 -0.00005 0.00003 -0.00002 0.00000 2.20042 R16 2.97126 -0.00000 0.00000 -0.00002 -0.00002 2.97125 R17 2.93940 -0.00001 0.00000 0.00003 0.00003 2.93944 R18 2.91501 -0.00001 -0.00000 -0.00003 -0.00003 2.91498 R19 2.90990 0.00001 -0.00005 0.00003 -0.00002 2.90988 R20 2.85824 0.00001 -0.00005 0.00003 -0.00003 2.85821 R21 2.06568 0.00001 -0.00001 0.00001 0.00000 2.06568 R22 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R23 2.05804 0.00001 -0.00001 0.00001 0.00000 2.05805 R24 2.64262 0.00002 -0.00010 0.00004 -0.00007 2.64256 R25 2.64673 -0.00002 0.00008 -0.00004 0.00004 2.64678 R26 2.06106 -0.00001 0.00002 -0.00001 0.00001 2.06107 R27 2.06477 0.00001 0.00000 0.00000 0.00001 2.06478 R28 2.06596 0.00000 0.00001 -0.00000 0.00001 2.06596 R29 2.62238 0.00001 0.00004 0.00000 0.00004 2.62242 R30 2.63594 0.00001 -0.00004 0.00002 -0.00003 2.63591 R31 2.04672 0.00000 -0.00001 0.00001 -0.00000 2.04671 R32 2.59812 -0.00000 -0.00002 0.00001 -0.00001 2.59811 R33 2.78603 0.00000 -0.00003 0.00001 -0.00002 2.78601 R34 2.62605 -0.00001 -0.00004 -0.00000 -0.00004 2.62600 R35 2.04656 -0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62427 -0.00001 0.00006 -0.00002 0.00004 2.62431 R37 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00001 -0.00001 0.00001 -0.00000 2.04226 R39 2.04062 0.00000 -0.00001 0.00001 -0.00001 2.04061 R40 2.65918 -0.00001 0.00003 -0.00001 0.00001 2.65919 R41 2.65811 -0.00000 -0.00002 0.00002 -0.00000 2.65810 R42 2.04309 0.00000 -0.00001 0.00000 -0.00000 2.04309 R43 2.62223 -0.00002 0.00005 -0.00004 0.00001 2.62224 R44 2.04921 0.00002 -0.00003 0.00003 -0.00000 2.04921 R45 2.62412 0.00000 0.00001 -0.00001 0.00000 2.62413 R46 2.04690 0.00000 0.00000 -0.00001 -0.00000 2.04690 R47 2.65813 -0.00000 -0.00002 0.00001 -0.00001 2.65812 R48 2.04917 0.00001 -0.00002 0.00002 -0.00001 2.04916 R49 2.65578 -0.00001 0.00001 -0.00001 0.00000 2.65578 R50 2.04942 0.00001 -0.00003 0.00002 -0.00001 2.04941 R51 2.70537 0.00002 -0.00002 0.00002 0.00000 2.70537 A1 1.55755 0.00001 -0.00004 0.00001 -0.00002 1.55753 A2 1.87606 0.00001 0.00001 0.00006 0.00007 1.87612 A3 2.10118 -0.00001 -0.00007 0.00001 -0.00006 2.10112 A4 1.90649 0.00000 0.00003 -0.00003 -0.00000 1.90649 A5 2.27538 0.00001 0.00005 0.00002 0.00006 2.27545 A6 1.96290 0.00002 0.00001 0.00002 0.00003 1.96293 A7 1.79270 -0.00000 0.00001 0.00001 0.00002 1.79272 A8 1.79282 0.00003 -0.00004 0.00002 -0.00003 1.79279 A9 1.87057 0.00000 0.00005 -0.00003 0.00003 1.87059 A10 1.90418 -0.00001 0.00002 0.00007 0.00009 1.90427 A11 1.93077 0.00000 0.00004 -0.00005 -0.00001 1.93076 A12 1.91931 0.00001 -0.00007 0.00002 -0.00005 1.91926 A13 1.90986 -0.00000 -0.00004 0.00001 -0.00003 1.90982 A14 1.92831 -0.00000 -0.00000 -0.00001 -0.00001 1.92830 A15 1.94520 -0.00001 0.00005 -0.00005 0.00001 1.94521 A16 1.97923 0.00001 -0.00001 0.00002 0.00001 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0.00014 -0.00013 1.00972 D60 -3.12149 0.00000 -0.00033 0.00020 -0.00012 -3.12161 D61 1.05661 0.00001 -0.00035 0.00023 -0.00012 1.05649 D62 -1.03006 0.00000 -0.00033 0.00020 -0.00013 -1.03018 D63 1.96250 0.00000 0.00035 0.00001 0.00036 1.96286 D64 -1.21933 0.00000 0.00041 -0.00001 0.00040 -1.21894 D65 -2.13057 -0.00000 0.00040 -0.00001 0.00039 -2.13018 D66 0.97078 -0.00000 0.00046 -0.00003 0.00043 0.97121 D67 -0.07436 -0.00000 0.00038 -0.00001 0.00037 -0.07399 D68 3.02699 -0.00000 0.00044 -0.00004 0.00041 3.02740 D69 -0.00106 -0.00000 0.00003 -0.00002 0.00000 -0.00106 D70 3.14155 -0.00000 0.00004 -0.00004 0.00000 3.14155 D71 3.13572 0.00000 -0.00006 0.00007 0.00000 3.13572 D72 -0.00486 0.00000 -0.00005 0.00005 0.00000 -0.00485 D73 3.14127 0.00000 -0.00005 0.00005 0.00000 3.14127 D74 0.00722 -0.00000 -0.00007 0.00004 -0.00003 0.00719 D75 0.00438 -0.00000 0.00004 -0.00003 0.00000 0.00438 D76 -3.12967 -0.00000 0.00002 -0.00005 -0.00003 -3.12970 D77 -3.13869 -0.00000 0.00005 -0.00005 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-0.00002 0.00004 D96 -3.13998 -0.00000 -0.00001 -0.00000 -0.00002 -3.13999 D97 3.14101 -0.00000 -0.00002 0.00003 0.00001 3.14102 D98 -0.00215 0.00000 -0.00001 0.00002 0.00000 -0.00214 D99 -0.00185 0.00000 -0.00003 0.00003 0.00000 -0.00185 D100 3.13817 0.00000 -0.00002 0.00002 -0.00000 3.13817 D101 -3.13789 -0.00000 -0.00025 -0.00002 -0.00027 -3.13816 D102 0.00904 -0.00000 -0.00058 -0.00002 -0.00060 0.00844 D103 0.00313 -0.00000 -0.00026 0.00000 -0.00026 0.00287 D104 -3.13313 -0.00000 -0.00059 0.00000 -0.00059 -3.13372 D105 3.13863 0.00000 0.00019 0.00002 0.00021 3.13885 D106 -0.00106 -0.00000 0.00016 0.00002 0.00018 -0.00088 D107 -0.00240 0.00000 0.00021 -0.00000 0.00020 -0.00220 D108 3.14109 0.00000 0.00018 -0.00001 0.00017 3.14126 D109 -0.00178 0.00000 0.00014 0.00000 0.00014 -0.00164 D110 -3.14073 -0.00000 -0.00002 -0.00001 -0.00002 -3.14076 D111 3.13456 0.00000 0.00047 0.00000 0.00047 3.13503 D112 -0.00438 0.00000 0.00031 -0.00001 0.00030 -0.00408 D113 0.00033 -0.00000 -0.00002 -0.00001 -0.00003 0.00030 D114 -3.14026 -0.00000 -0.00008 -0.00000 -0.00008 -3.14034 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14001 D116 -0.00059 0.00000 -0.00005 0.00001 -0.00004 -0.00063 D117 -0.00035 -0.00000 0.00005 -0.00001 0.00003 -0.00031 D118 -3.14111 -0.00000 -0.00004 -0.00001 -0.00005 -3.14115 D119 3.13861 0.00000 0.00020 -0.00000 0.00020 3.13881 D120 -0.00215 0.00000 0.00012 0.00000 0.00012 -0.00203 D121 0.00106 0.00000 -0.00010 0.00002 -0.00009 0.00098 D122 -3.14136 0.00000 -0.00002 0.00001 -0.00001 -3.14137 D123 -3.14152 -0.00000 -0.00005 0.00001 -0.00004 -3.14157 D124 -0.00076 0.00000 0.00003 0.00000 0.00004 -0.00073 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.016066 0.000006 NO RMS Displacement 0.002427 0.000004 NO Predicted change in Energy=-9.768106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762127 -1.781600 2.574076 2 9 0 -3.577173 -1.128577 1.747208 3 9 0 -7.050403 -1.127808 -1.414868 4 8 0 -0.882034 0.267649 -1.283862 5 7 0 -2.117893 2.064564 0.705948 6 7 0 1.550219 -1.022604 0.242504 7 7 0 -1.796538 2.768393 -0.415714 8 7 0 -3.441878 3.819733 0.727652 9 7 0 8.662678 1.008328 -1.653587 10 6 0 -1.572447 -0.219648 -0.148423 11 6 0 -0.893907 -1.577914 0.260077 12 6 0 -1.438722 0.810244 1.009577 13 6 0 -3.058082 -0.468009 -0.481051 14 6 0 -0.817523 -2.550083 -0.931633 15 6 0 0.478586 -1.403842 0.871321 16 6 0 -3.987315 -0.905837 0.467793 17 6 0 -3.547622 -0.266365 -1.777742 18 6 0 2.664410 -0.993824 1.064752 19 6 0 -5.327284 -1.134964 0.188939 20 6 0 -4.884967 -0.482476 -2.110076 21 6 0 -3.099264 2.708102 1.367783 22 6 0 2.424292 -1.374336 2.363903 23 6 0 -5.752827 -0.913350 -1.115226 24 6 0 3.958976 -0.571671 0.499570 25 6 0 -2.621690 3.805955 -0.355893 26 6 0 5.142695 -0.597101 1.260049 27 6 0 4.025408 -0.129058 -0.833932 28 6 0 6.351789 -0.192171 0.712653 29 6 0 5.229827 0.277793 -1.392622 30 6 0 6.404539 0.249799 -0.621680 31 6 0 7.649741 0.668035 -1.190962 32 1 0 -1.534819 -2.017817 1.028588 33 1 0 -0.379605 1.023998 1.166588 34 1 0 -1.867760 0.424330 1.933196 35 1 0 -0.167354 -2.148874 -1.710014 36 1 0 -1.810133 -2.721165 -1.355075 37 1 0 -0.415085 -3.511683 -0.602107 38 1 0 -1.069050 1.225446 -1.353124 39 1 0 -2.850341 0.061974 -2.538691 40 1 0 -6.007727 -1.472409 0.960952 41 1 0 -5.251316 -0.322916 -3.117546 42 1 0 -3.520006 2.341047 2.293091 43 1 0 3.113496 -1.434841 3.193002 44 1 0 -2.623935 4.573548 -1.117271 45 1 0 5.126083 -0.939948 2.288683 46 1 0 3.117247 -0.107784 -1.423891 47 1 0 7.256742 -0.217494 1.309539 48 1 0 5.267445 0.618043 -2.421676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465386 0.000000 3 F 8.796291 4.697025 0.000000 4 O 4.667588 4.289593 6.325602 0.000000 5 N 5.155327 3.661949 6.246499 2.952219 0.000000 6 N 2.575537 5.344671 8.759489 3.148079 4.816683 7 N 6.015650 4.799506 6.616780 2.800663 1.362633 8 N 7.242780 5.054065 6.487681 4.818328 2.198641 9 N 9.384857 12.881991 15.859412 9.580544 11.086196 10 C 3.911768 2.904909 5.695317 1.415397 2.499018 11 C 2.852810 3.100545 6.396130 2.406241 3.868410 12 C 3.742866 2.979278 6.412872 2.421605 1.458349 13 C 5.064910 2.381374 4.152827 2.433286 2.950737 14 C 3.921206 4.100309 6.411331 2.840395 5.066320 15 C 1.767052 4.158381 7.873279 3.047947 4.335769 16 C 5.268831 1.361885 3.602248 3.753416 3.517775 17 C 6.309373 3.628988 3.625360 2.763050 3.694059 18 C 2.552907 6.280228 10.027165 4.436729 5.687961 19 C 6.571753 2.343317 2.354014 4.888427 4.561192 20 C 7.451085 4.123883 2.364082 4.155573 4.698308 21 C 6.043418 3.884902 6.169995 4.231210 1.347314 22 C 1.724190 6.038070 10.203417 5.189807 5.933489 23 C 7.537203 3.601850 1.348881 5.014761 5.039583 24 C 3.998418 7.659000 11.188422 5.226898 6.627267 25 C 7.159309 5.448448 6.713936 4.050572 2.100895 26 C 4.724308 8.749622 12.494337 6.596714 7.752911 27 C 4.999442 8.090769 11.135913 4.943966 6.702488 28 C 6.102090 10.026537 13.602224 7.518358 8.765182 29 C 6.319505 9.455139 12.360431 6.112837 7.847645 30 C 6.795311 10.351141 13.548521 7.316622 8.814070 31 C 8.222862 11.743264 14.811125 8.541670 10.047648 32 H 2.778541 2.340593 6.097889 3.316158 4.136412 33 H 3.340053 3.898094 7.469519 2.613274 2.077646 34 H 3.491871 2.316938 6.362267 3.368333 2.063752 35 H 4.399120 4.961880 6.964628 2.555770 5.233979 36 H 4.789315 3.909339 5.477480 3.130408 5.219745 37 H 3.803571 4.604050 7.097245 3.868616 5.975375 38 H 5.274318 4.630784 6.427924 0.978339 2.458448 39 H 6.526031 4.507175 4.507669 2.343316 3.882593 40 H 6.966254 2.577598 2.617334 5.860010 5.263650 41 H 8.407367 5.207464 2.604550 4.775122 5.489764 42 H 5.950784 3.512769 6.184304 4.904331 2.135740 43 H 2.456063 6.851946 11.163851 6.237391 6.767474 44 H 8.091932 6.451987 7.224102 4.647875 3.142484 45 H 4.453531 8.722123 12.728644 7.093577 8.000458 46 H 4.932747 7.477509 10.218690 4.019304 6.054916 47 H 6.798935 10.880962 14.592651 8.555745 9.667259 48 H 7.142389 9.932650 12.481628 6.263665 8.149704 6 7 8 9 10 6 N 0.000000 7 N 5.099577 0.000000 8 N 6.971702 2.262685 0.000000 9 N 7.635896 10.678265 12.652847 0.000000 10 C 3.247861 3.008330 4.536395 10.417831 0.000000 11 C 2.506478 4.490192 5.987101 10.083604 1.572315 12 C 3.589081 2.448231 3.626174 10.448443 1.555482 13 C 4.697611 3.474199 4.471353 11.871420 1.542542 14 C 3.052539 5.432386 7.086255 10.151735 2.571818 15 C 1.299673 4.923433 6.532719 8.897925 2.578552 16 C 5.543345 4.368072 4.764037 12.968677 2.584988 17 C 5.535456 3.759144 4.794202 12.277283 2.560894 18 C 1.385041 6.020474 7.782719 6.883109 4.474606 19 C 6.878630 5.297921 5.328602 14.272618 3.879487 20 C 6.872990 4.793474 5.352028 13.637065 3.858750 21 C 6.066474 2.209432 1.327733 12.262185 3.633425 22 C 2.321217 6.534820 8.004225 7.793251 4.859939 23 C 7.428988 5.449474 5.580212 14.552988 4.346437 24 C 2.464048 6.717121 8.608663 5.409001 5.580363 25 C 6.409203 1.327023 1.359032 11.698191 4.165266 26 C 3.757969 7.892254 9.668854 4.843238 6.871637 27 C 2.843184 6.516531 8.590218 4.844559 5.640399 28 C 4.895481 8.742619 10.583549 3.518593 7.970930 29 C 4.231333 7.518460 9.604133 3.519410 6.932994 30 C 5.092175 8.581574 10.560163 2.596033 8.004790 31 C 6.489781 9.707971 11.689238 1.164414 9.323284 32 H 3.335541 5.006227 6.148530 10.969984 2.149460 33 H 2.960867 2.748507 4.169690 9.471880 2.167667 34 H 4.078558 3.319199 3.931913 11.139847 2.198876 35 H 2.833879 5.339379 7.231113 9.377663 2.852151 36 H 4.090152 5.569365 7.055756 11.121061 2.787488 37 H 3.281967 6.432924 8.042351 10.195189 3.518922 38 H 3.802673 1.946448 4.085372 9.738785 1.947565 39 H 5.317546 3.597531 5.013947 11.585707 2.725015 40 H 7.605330 6.133002 5.885982 15.106642 4.740447 41 H 7.618425 5.365778 5.934742 14.053989 4.728682 42 H 6.420766 3.238918 2.154812 12.875177 4.038705 43 H 3.364403 7.402597 8.755651 7.762211 5.882166 44 H 7.112628 2.106028 2.154300 11.848462 5.001903 45 H 4.120738 8.305916 9.924784 5.643117 7.164399 46 H 2.463604 5.782223 7.942081 5.661296 4.861333 47 H 5.860987 9.687822 11.449815 3.501344 8.948756 48 H 4.858739 7.651650 9.799050 3.502840 7.256275 11 12 13 14 15 11 C 0.000000 12 C 2.561615 0.000000 13 C 2.542600 2.545236 0.000000 14 C 1.539844 3.930137 3.091627 0.000000 15 C 1.512500 2.932126 3.900348 2.498881 0.000000 16 C 3.172382 3.119902 1.398381 3.835298 4.511664 17 C 3.593755 3.657279 1.400613 3.658511 4.951943 18 C 3.694629 4.482566 5.950874 4.304806 2.232343 19 C 4.456018 4.424725 2.458250 4.857590 5.852014 20 C 4.769295 4.824931 2.447742 4.712518 6.205267 21 C 4.945760 2.547072 3.675263 6.175934 5.473168 22 C 3.934205 4.639985 6.242724 4.769937 2.452436 23 C 5.093350 5.108529 2.803955 5.202867 6.558770 24 C 4.961890 5.595082 7.086005 5.364457 3.597752 25 C 5.687768 3.498315 4.298008 6.632172 6.185447 26 C 6.196975 6.734865 8.384559 6.643930 4.749300 27 C 5.243634 5.842733 7.100369 5.415246 4.136774 28 C 7.390887 7.860348 9.489293 7.724148 5.998986 29 C 6.608720 7.107996 8.371178 6.691774 5.525181 30 C 7.575311 8.030682 9.490849 7.752006 6.330916 31 C 8.952303 9.352153 10.791295 9.061904 7.744104 32 H 1.093110 2.829757 2.645986 2.154131 2.110805 33 H 2.802894 1.091821 3.480666 4.167536 2.591926 34 H 2.785085 1.089071 2.835793 4.261147 3.158344 35 H 2.176036 4.215321 3.562578 1.090672 2.763259 36 H 2.180645 4.266190 2.719928 1.092633 3.454044 37 H 2.170736 4.724872 4.032870 1.093261 2.722615 38 H 3.239123 2.427221 2.754006 3.807301 3.775776 39 H 3.788136 3.891373 2.134929 3.679379 4.985836 40 H 5.162704 5.107707 3.433453 5.628629 6.487295 41 H 5.654236 5.731760 3.432556 5.421901 7.064789 42 H 5.136906 2.884876 3.974926 6.451775 5.659891 43 H 4.968077 5.525436 7.247192 5.805970 3.511967 44 H 6.536863 4.482262 5.100055 7.351443 7.022060 45 H 6.384553 6.913462 8.653017 6.949059 4.880916 46 H 4.591991 5.246084 6.257267 4.657205 3.729650 47 H 8.329778 8.761126 10.472085 8.698137 6.895133 48 H 7.069391 7.535458 8.617421 7.020263 6.153456 16 17 18 19 20 16 C 0.000000 17 C 2.375854 0.000000 18 C 6.679037 6.870102 0.000000 19 C 1.387724 2.790967 8.040780 0.000000 20 C 2.762322 1.394863 8.205736 2.430402 0.000000 21 C 3.828730 4.352333 6.856823 4.595966 5.046189 22 C 6.702494 7.351501 1.374860 8.054483 8.616099 23 C 2.371295 2.391746 8.695324 1.389621 1.388727 24 C 7.953377 7.850374 1.474294 9.308513 9.221363 25 C 4.974372 4.411665 7.280039 5.659484 5.156570 26 C 9.169518 9.211903 2.517424 10.538360 10.579455 27 C 8.154851 7.632850 2.491010 9.462080 9.008231 28 C 10.366597 10.208129 3.789906 11.728763 11.589511 29 C 9.477227 8.802729 3.773203 10.768000 10.168668 30 C 10.512520 10.032368 4.287099 11.841045 11.410718 31 C 11.859579 11.251593 5.718701 13.174146 12.620909 32 H 2.750586 3.872266 4.322429 3.983369 4.840658 33 H 4.150680 4.513363 3.653492 5.486022 5.770985 34 H 2.899873 4.131592 4.827621 4.176379 5.125805 35 H 4.569473 3.869708 4.129450 5.590967 5.019243 36 H 3.370220 3.037031 5.372226 4.155763 3.877674 37 H 4.549280 4.661223 4.312925 5.514005 5.606239 38 H 4.046526 2.923888 4.970915 5.107059 4.248670 39 H 3.356831 1.083075 6.671731 3.874000 2.149381 40 H 2.155522 3.873900 8.685953 1.082994 3.416397 41 H 3.846057 2.168144 8.977776 3.405589 1.083821 42 H 3.753978 4.834360 7.132824 4.447063 5.405856 43 H 7.624180 8.393099 2.219375 8.964435 9.643912 44 H 5.864716 4.971336 7.982697 6.449914 5.626838 45 H 9.293590 9.603264 2.749681 10.663950 10.944381 46 H 7.395279 6.676139 2.680199 8.658315 8.040315 47 H 11.296511 11.236902 4.663917 12.667092 12.616857 48 H 9.814368 8.882693 4.639945 11.051544 10.216639 21 22 23 24 25 21 C 0.000000 22 C 6.940333 0.000000 23 C 5.130462 8.898434 0.000000 24 C 7.831312 2.544653 9.851063 0.000000 25 C 2.098670 7.726230 5.714232 7.949880 0.000000 26 C 8.880645 3.035177 11.155911 1.407183 9.071044 27 C 7.978594 3.786876 9.813670 1.406608 7.739299 28 C 9.907733 4.421467 12.263074 2.432073 9.881808 29 C 9.104943 4.971120 11.050542 2.432497 8.670009 30 C 10.016162 5.233917 12.222850 2.812969 9.705138 31 C 11.236110 6.641812 13.495754 4.244587 10.772473 32 H 4.989674 4.227492 4.858743 5.705522 6.083946 33 H 3.205188 3.879098 6.150732 4.670584 3.883836 34 H 2.655542 4.673587 5.116250 6.082611 4.152556 35 H 6.454390 4.890126 5.751331 4.939275 6.581596 36 H 6.209087 5.794403 4.344026 6.429826 6.652841 37 H 7.054857 4.628988 5.958701 5.384215 7.647062 38 H 3.704507 5.725258 5.154495 5.651826 3.172411 39 H 4.724880 7.343035 3.376675 7.483271 4.339848 40 H 5.108947 8.548499 2.165187 10.017952 6.407843 41 H 5.825511 9.490349 2.146954 9.898227 5.620430 42 H 1.080716 7.010261 5.214712 8.224099 3.157537 43 H 7.687248 1.079847 9.871396 2.952029 8.541251 44 H 3.143457 8.542862 6.316330 8.510122 1.081157 45 H 9.045035 2.737522 11.399035 2.167646 9.462842 46 H 7.373443 4.053606 8.911926 2.150210 7.028042 47 H 10.761476 5.079620 13.251891 3.414199 10.795612 48 H 9.419669 5.912263 11.202606 3.414849 8.756066 26 27 28 29 30 26 C 0.000000 27 C 2.419122 0.000000 28 C 1.387631 2.794272 0.000000 29 C 2.794583 1.388628 2.431429 0.000000 30 C 2.418759 2.418440 1.406614 1.405377 0.000000 31 C 3.727373 3.728086 2.459346 2.459459 1.431619 32 H 6.830900 6.160561 8.101320 7.542712 8.420147 33 H 5.756083 4.973505 6.855421 6.210645 7.058463 34 H 7.116384 6.533962 8.332514 7.839533 8.659607 35 H 6.279004 4.735655 7.224765 5.926130 7.080105 36 H 7.726082 6.406571 8.791376 7.652203 8.766148 37 H 6.546093 5.586938 7.651035 6.844712 7.788222 38 H 6.981126 5.296955 7.832363 6.369887 7.572412 39 H 8.874313 7.086510 9.762942 8.163895 9.453202 40 H 11.188723 10.280564 12.428125 11.614006 12.630720 41 H 11.281577 9.555631 12.219639 10.639107 11.933831 42 H 9.205556 8.533050 10.313452 9.716021 10.552999 43 H 2.925024 4.330456 4.264142 5.332909 5.312323 44 H 9.628489 8.149144 10.325905 8.956055 10.022663 45 H 1.084393 3.408776 2.131994 3.878873 3.394136 46 H 3.397853 1.083171 3.877396 2.147706 3.402602 47 H 2.148429 3.878635 1.084368 3.413996 2.161994 48 H 3.879077 2.149825 3.414127 1.084499 2.160688 31 32 33 34 35 31 C 0.000000 32 H 9.823255 0.000000 33 H 8.375867 3.256716 0.000000 34 H 10.020109 2.625500 1.778172 0.000000 35 H 8.325346 3.063833 4.288007 4.773441 0.000000 36 H 10.050017 2.500469 4.736185 4.550845 1.775450 37 H 9.102649 2.478832 4.868464 4.902064 1.773718 38 H 8.738096 4.050709 2.620088 3.475575 3.510906 39 H 10.603557 4.333775 4.556218 4.592879 3.573930 40 H 13.990664 4.506545 6.160364 4.656415 6.457679 41 H 13.081705 5.820264 6.625825 6.125098 5.582288 42 H 11.819511 4.953749 3.586885 2.556021 6.886546 43 H 6.649718 5.160560 4.728002 5.464114 5.942507 44 H 10.991219 7.016907 4.780412 5.205109 7.181720 45 H 4.589378 6.864201 5.952208 7.134527 6.743260 46 H 4.604308 5.595051 4.496609 6.033529 3.877695 47 H 2.681625 8.978399 7.737929 9.168284 8.244097 48 H 2.681882 8.069874 6.702956 8.361435 6.139979 36 37 38 39 40 36 H 0.000000 37 H 1.771452 0.000000 38 H 4.015588 4.840671 0.000000 39 H 3.198257 4.738340 2.435618 0.000000 40 H 4.954106 6.154627 6.084727 4.956906 0.000000 41 H 4.549686 6.315442 4.796037 2.499579 4.304374 42 H 6.469836 7.230295 4.532839 5.384119 4.744028 43 H 6.825083 5.582742 6.725925 8.405957 9.390429 44 H 7.343819 8.397344 3.699066 4.735609 7.233440 45 H 8.034974 6.758330 7.505422 9.377139 11.225333 46 H 5.577954 4.973854 4.394040 6.073196 9.529681 47 H 9.776338 8.565221 8.859495 10.818508 13.328258 48 H 7.898106 7.256488 6.454604 8.137651 11.955822 41 42 43 44 45 41 H 0.000000 42 H 6.274483 0.000000 43 H 10.537053 7.685734 0.000000 44 H 5.905895 4.173436 9.359344 0.000000 45 H 11.717443 9.247691 2.261243 10.102571 0.000000 46 H 8.540937 7.991611 4.803831 7.414180 4.302456 47 H 13.268826 11.119883 4.711248 11.245945 2.453645 48 H 10.583666 10.120131 6.354403 8.923081 4.963346 46 47 48 46 H 0.000000 47 H 4.961764 0.000000 48 H 2.479063 4.310150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690195 0.0621435 0.0589596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6241503856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000047 -0.000145 0.000014 Rot= 1.000000 -0.000082 -0.000010 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3457 3163. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2432 769. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203838 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020256 0.000002239 -0.000065033 2 9 -0.000000754 0.000002530 -0.000004543 3 9 -0.000018304 -0.000002022 -0.000000886 4 8 0.000007621 0.000013518 -0.000015320 5 7 -0.000003239 0.000024709 0.000083660 6 7 0.000017460 -0.000000429 0.000028722 7 7 0.000005486 0.000014803 -0.000047633 8 7 0.000026297 -0.000052668 -0.000038223 9 7 -0.000045413 -0.000007173 0.000022887 10 6 -0.000031087 -0.000045932 0.000059277 11 6 -0.000002023 0.000034101 -0.000031173 12 6 -0.000006853 -0.000009213 -0.000038905 13 6 0.000003388 0.000022266 -0.000094040 14 6 0.000003037 -0.000012742 -0.000022540 15 6 0.000008780 -0.000019926 0.000071425 16 6 -0.000009501 -0.000017019 0.000055561 17 6 0.000015947 0.000008348 0.000021692 18 6 -0.000026896 -0.000003261 -0.000019311 19 6 -0.000012788 0.000000619 -0.000007800 20 6 -0.000040961 -0.000011767 0.000015118 21 6 0.000005070 -0.000030419 -0.000001141 22 6 0.000018776 -0.000002180 0.000019820 23 6 0.000050662 0.000012928 -0.000013316 24 6 0.000022064 -0.000003140 -0.000004075 25 6 -0.000011244 0.000034069 0.000026807 26 6 0.000015729 0.000015397 -0.000026857 27 6 -0.000008311 0.000004324 -0.000018464 28 6 -0.000051465 -0.000010899 -0.000001222 29 6 0.000009607 -0.000008489 0.000040750 30 6 -0.000002613 0.000007959 -0.000008510 31 6 0.000060259 0.000014319 -0.000034624 32 1 0.000011867 -0.000013181 0.000012408 33 1 0.000000187 0.000006474 -0.000007227 34 1 -0.000011455 -0.000004765 0.000005835 35 1 -0.000004465 0.000006577 0.000011174 36 1 -0.000002531 0.000000350 -0.000005860 37 1 -0.000001880 -0.000002625 -0.000005844 38 1 0.000006534 0.000015713 0.000002522 39 1 0.000011185 0.000002556 0.000007652 40 1 0.000001903 -0.000003560 0.000000386 41 1 -0.000000755 0.000003190 0.000002401 42 1 -0.000003139 0.000007411 0.000018192 43 1 0.000012360 0.000000766 -0.000006121 44 1 -0.000001820 0.000004920 0.000001929 45 1 -0.000004957 -0.000007089 0.000016013 46 1 -0.000000502 0.000001266 0.000001471 47 1 0.000009805 0.000000570 0.000002651 48 1 -0.000000811 0.000006573 -0.000009682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094040 RMS 0.000023454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059090 RMS 0.000011544 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= -1.11D-07 DEPred=-9.77D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.56D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00061 0.00244 0.00346 0.00377 0.00638 Eigenvalues --- 0.00722 0.00958 0.01184 0.01457 0.01556 Eigenvalues --- 0.01631 0.01738 0.01787 0.01906 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 --- 0.02365 0.02427 0.02444 0.02893 0.03353 Eigenvalues --- 0.03758 0.04823 0.05033 0.05202 0.05418 Eigenvalues --- 0.05519 0.05625 0.05680 0.05841 0.06332 Eigenvalues --- 0.06929 0.07924 0.08337 0.09381 0.12856 Eigenvalues --- 0.14771 0.15964 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16032 0.16103 0.16140 0.16348 0.17114 Eigenvalues --- 0.17846 0.18973 0.19571 0.21930 0.22288 Eigenvalues --- 0.22604 0.23323 0.23476 0.23726 0.24185 Eigenvalues --- 0.24352 0.24674 0.24938 0.24981 0.25002 Eigenvalues --- 0.25195 0.25367 0.25671 0.25708 0.26306 Eigenvalues --- 0.26944 0.27258 0.28016 0.28539 0.30134 Eigenvalues --- 0.30799 0.32305 0.33331 0.33654 0.34425 Eigenvalues --- 0.34523 0.34617 0.34663 0.34858 0.35148 Eigenvalues --- 0.35284 0.35435 0.35443 0.35531 0.35607 Eigenvalues --- 0.35626 0.35664 0.35847 0.35964 0.36046 Eigenvalues --- 0.37053 0.40103 0.40892 0.41144 0.41848 Eigenvalues --- 0.42436 0.43026 0.43466 0.44971 0.45550 Eigenvalues --- 0.46131 0.46408 0.46919 0.46986 0.47051 Eigenvalues --- 0.47625 0.47816 0.48794 0.49302 0.51207 Eigenvalues --- 0.52290 0.53631 0.54640 0.58562 0.61500 Eigenvalues --- 0.63976 0.69589 1.29686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.51515872D-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: 1.55192 -0.23476 -0.21923 -0.28750 -0.01311 RFO-DIIS coefs: 0.20268 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00177909 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33924 -0.00005 0.00011 -0.00008 0.00002 3.33927 R2 3.25825 0.00002 -0.00006 0.00004 -0.00002 3.25823 R3 2.57359 -0.00000 0.00001 -0.00000 0.00000 2.57359 R4 2.54901 0.00002 0.00003 0.00000 0.00003 2.54904 R5 2.67471 0.00003 -0.00003 0.00004 0.00000 2.67472 R6 1.84879 0.00001 -0.00001 0.00001 -0.00000 1.84879 R7 2.57500 0.00006 -0.00001 0.00005 0.00004 2.57504 R8 2.75588 -0.00000 -0.00001 -0.00001 -0.00001 2.75587 R9 2.54605 -0.00003 -0.00002 -0.00001 -0.00003 2.54603 R10 2.45603 -0.00000 -0.00003 0.00000 -0.00003 2.45599 R11 2.61735 -0.00003 0.00007 -0.00005 0.00002 2.61737 R12 2.50771 0.00000 -0.00003 0.00002 -0.00000 2.50771 R13 2.50905 -0.00001 0.00003 -0.00001 0.00001 2.50907 R14 2.56820 -0.00003 0.00005 -0.00005 0.00000 2.56820 R15 2.20042 -0.00005 0.00000 -0.00001 -0.00001 2.20041 R16 2.97125 0.00001 -0.00001 0.00001 -0.00000 2.97124 R17 2.93944 -0.00002 0.00001 -0.00002 -0.00001 2.93942 R18 2.91498 0.00000 -0.00003 -0.00001 -0.00004 2.91494 R19 2.90988 0.00002 -0.00002 0.00002 0.00000 2.90988 R20 2.85821 0.00002 -0.00002 0.00003 0.00001 2.85822 R21 2.06568 0.00001 0.00001 0.00000 0.00001 2.06569 R22 2.06324 0.00000 0.00000 -0.00001 -0.00001 2.06324 R23 2.05805 0.00001 0.00000 0.00001 0.00001 2.05806 R24 2.64256 0.00004 -0.00006 0.00006 -0.00001 2.64255 R25 2.64678 -0.00003 0.00004 -0.00004 -0.00000 2.64678 R26 2.06107 -0.00001 0.00001 -0.00001 0.00000 2.06107 R27 2.06478 0.00000 0.00001 -0.00000 0.00001 2.06479 R28 2.06596 0.00000 0.00001 -0.00000 0.00001 2.06597 R29 2.62242 -0.00000 0.00005 -0.00002 0.00003 2.62245 R30 2.63591 0.00002 -0.00002 0.00002 -0.00000 2.63590 R31 2.04671 0.00000 -0.00000 0.00001 0.00000 2.04672 R32 2.59811 0.00000 -0.00001 0.00002 0.00000 2.59811 R33 2.78601 0.00001 -0.00003 0.00002 -0.00001 2.78600 R34 2.62600 -0.00000 -0.00005 0.00002 -0.00003 2.62597 R35 2.04656 0.00000 -0.00000 0.00000 -0.00000 2.04656 R36 2.62431 -0.00002 0.00004 -0.00003 0.00001 2.62432 R37 2.04812 -0.00000 -0.00001 0.00000 -0.00000 2.04812 R38 2.04226 0.00001 0.00000 0.00000 0.00001 2.04226 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65919 -0.00002 0.00001 -0.00000 0.00000 2.65919 R41 2.65810 0.00000 -0.00002 0.00001 -0.00001 2.65809 R42 2.04309 0.00001 0.00000 0.00000 0.00000 2.04310 R43 2.62224 -0.00002 0.00002 -0.00002 -0.00001 2.62223 R44 2.04921 0.00002 -0.00000 0.00001 0.00001 2.04922 R45 2.62413 -0.00000 0.00001 -0.00001 0.00001 2.62413 R46 2.04690 -0.00000 0.00000 -0.00000 0.00000 2.04690 R47 2.65812 0.00000 -0.00002 0.00001 -0.00001 2.65810 R48 2.04916 0.00001 -0.00001 0.00001 0.00000 2.04916 R49 2.65578 -0.00001 0.00000 -0.00001 -0.00001 2.65577 R50 2.04941 0.00001 -0.00001 0.00001 0.00000 2.04941 R51 2.70537 0.00002 0.00001 0.00001 0.00002 2.70538 A1 1.55753 0.00001 -0.00001 0.00000 -0.00000 1.55752 A2 1.87612 0.00001 0.00006 0.00002 0.00008 1.87620 A3 2.10112 -0.00000 -0.00010 0.00002 -0.00008 2.10104 A4 1.90649 0.00001 0.00003 -0.00003 -0.00000 1.90649 A5 2.27545 -0.00000 0.00007 0.00000 0.00007 2.27552 A6 1.96293 0.00002 0.00003 -0.00000 0.00003 1.96296 A7 1.79272 -0.00001 0.00001 0.00000 0.00001 1.79273 A8 1.79279 0.00004 0.00001 0.00002 0.00003 1.79282 A9 1.87059 -0.00000 0.00004 -0.00001 0.00003 1.87063 A10 1.90427 -0.00001 -0.00001 -0.00003 -0.00003 1.90423 A11 1.93076 0.00001 0.00000 -0.00007 -0.00007 1.93069 A12 1.91926 0.00002 -0.00003 0.00008 0.00006 1.91931 A13 1.90982 0.00000 -0.00001 0.00005 0.00004 1.90986 A14 1.92830 -0.00001 -0.00001 -0.00002 -0.00002 1.92827 A15 1.94521 -0.00002 0.00002 -0.00005 -0.00003 1.94519 A16 1.97924 0.00001 0.00002 0.00004 0.00006 1.97930 A17 1.85175 0.00001 -0.00001 0.00005 0.00004 1.85179 A18 1.91815 0.00000 0.00001 -0.00001 0.00000 1.91815 A19 1.89559 0.00000 -0.00005 0.00002 -0.00003 1.89556 A20 1.86946 -0.00001 0.00000 -0.00005 -0.00005 1.86941 A21 1.95459 -0.00001 -0.00001 -0.00003 -0.00004 1.95455 A22 1.88948 -0.00000 -0.00006 -0.00001 -0.00007 1.88941 A23 1.87327 0.00000 0.00005 0.00000 0.00006 1.87332 A24 1.89661 0.00000 -0.00000 -0.00000 -0.00001 1.89660 A25 1.94215 -0.00000 0.00003 -0.00000 0.00003 1.94218 A26 1.90664 0.00000 -0.00002 0.00004 0.00002 1.90666 A27 2.14610 -0.00003 0.00003 -0.00004 -0.00001 2.14609 A28 2.10957 0.00002 -0.00001 0.00001 -0.00000 2.10956 A29 2.02751 0.00001 -0.00002 0.00004 0.00001 2.02753 A30 1.92799 -0.00002 0.00005 -0.00006 -0.00001 1.92799 A31 1.93234 0.00000 0.00002 -0.00001 0.00001 1.93235 A32 1.91803 0.00001 0.00001 0.00001 0.00003 1.91806 A33 1.89924 0.00000 -0.00003 0.00002 -0.00001 1.89922 A34 1.89571 0.00000 -0.00004 0.00003 -0.00001 1.89570 A35 1.88967 -0.00000 -0.00001 0.00001 -0.00000 1.88967 A36 1.97863 -0.00001 -0.00003 0.00002 -0.00001 1.97862 A37 2.10648 0.00002 -0.00010 0.00004 -0.00006 2.10641 A38 2.19746 -0.00001 0.00013 -0.00006 0.00007 2.19753 A39 2.08120 0.00001 -0.00002 0.00002 0.00001 2.08120 A40 2.04044 0.00001 -0.00001 0.00001 -0.00000 2.04043 A41 2.16155 -0.00002 0.00003 -0.00004 -0.00000 2.16155 A42 2.13339 -0.00001 0.00000 -0.00002 -0.00001 2.13337 A43 2.05904 -0.00001 0.00005 -0.00005 -0.00001 2.05904 A44 2.09073 0.00002 -0.00005 0.00007 0.00002 2.09075 A45 1.99844 -0.00000 -0.00005 0.00001 -0.00003 1.99840 A46 2.07687 -0.00000 -0.00001 -0.00001 -0.00002 2.07684 A47 2.20788 0.00000 0.00005 0.00000 0.00005 2.20793 A48 2.04648 -0.00000 -0.00001 -0.00001 -0.00001 2.04647 A49 2.11166 0.00000 -0.00004 0.00001 -0.00003 2.11163 A50 2.12504 0.00000 0.00005 -0.00000 0.00005 2.12509 A51 2.06753 0.00000 0.00001 -0.00001 -0.00000 2.06753 A52 2.12086 0.00000 -0.00002 0.00001 -0.00001 2.12085 A53 2.09480 -0.00000 0.00001 -0.00001 0.00001 2.09481 A54 1.92947 -0.00002 -0.00003 0.00002 -0.00001 1.92946 A55 2.14353 0.00002 0.00000 0.00002 0.00002 2.14356 A56 2.21017 -0.00000 0.00002 -0.00004 -0.00001 2.21016 A57 1.92722 -0.00002 0.00006 -0.00003 0.00002 1.92724 A58 2.10419 0.00002 -0.00009 0.00006 -0.00003 2.10415 A59 2.25177 -0.00000 0.00004 -0.00002 0.00001 2.25179 A60 2.06884 -0.00001 0.00002 -0.00002 0.00000 2.06884 A61 2.08444 -0.00000 -0.00002 -0.00000 -0.00002 2.08442 A62 2.12990 0.00001 -0.00001 0.00003 0.00002 2.12992 A63 2.12504 -0.00001 0.00004 -0.00002 0.00003 2.12506 A64 2.08864 0.00001 0.00000 0.00000 0.00001 2.08864 A65 2.06951 0.00000 -0.00005 0.00002 -0.00003 2.06948 A66 2.00329 -0.00002 -0.00002 -0.00001 -0.00003 2.00326 A67 2.12311 0.00001 0.00003 0.00001 0.00004 2.12314 A68 2.15678 0.00001 -0.00002 0.00000 -0.00001 2.15677 A69 2.11123 0.00000 0.00001 -0.00000 0.00001 2.11124 A70 2.10072 -0.00001 0.00006 -0.00002 0.00004 2.10076 A71 2.07123 0.00000 -0.00007 0.00002 -0.00005 2.07118 A72 2.11131 -0.00001 0.00005 -0.00003 0.00002 2.11133 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.09707 0.00001 -0.00005 0.00003 -0.00002 2.09706 A75 2.09275 0.00001 0.00002 0.00001 0.00002 2.09278 A76 2.09811 -0.00000 -0.00003 0.00001 -0.00002 2.09809 A77 2.09232 -0.00001 0.00001 -0.00002 -0.00000 2.09232 A78 2.09260 0.00001 -0.00002 0.00003 0.00001 2.09262 A79 2.09875 -0.00001 0.00001 -0.00002 -0.00002 2.09874 A80 2.09183 -0.00001 0.00001 -0.00001 0.00000 2.09183 A81 2.08896 -0.00002 -0.00002 -0.00002 -0.00003 2.08893 A82 2.09628 0.00001 0.00001 0.00001 0.00002 2.09630 A83 2.09795 0.00000 0.00000 0.00001 0.00001 2.09796 A84 3.14125 -0.00000 -0.00007 0.00009 0.00002 3.14127 A85 3.14137 -0.00001 0.00027 -0.00037 -0.00010 3.14127 D1 0.00654 0.00000 -0.00008 0.00019 0.00011 0.00665 D2 3.11266 0.00000 -0.00001 0.00003 0.00002 3.11268 D3 -0.00346 -0.00000 0.00011 -0.00013 -0.00002 -0.00348 D4 3.13515 -0.00000 0.00037 -0.00006 0.00031 3.13546 D5 -2.79763 0.00000 0.00048 0.00013 0.00061 -2.79702 D6 -0.72012 0.00001 0.00047 0.00020 0.00067 -0.71945 D7 1.40465 -0.00000 0.00046 0.00012 0.00058 1.40523 D8 3.12346 -0.00001 -0.00028 -0.00020 -0.00048 3.12299 D9 -0.00217 0.00000 -0.00009 0.00018 0.00009 -0.00208 D10 -0.98843 0.00000 -0.00043 0.00006 -0.00037 -0.98880 D11 1.10219 0.00000 -0.00048 0.00003 -0.00045 1.10174 D12 -3.12488 0.00001 -0.00051 0.00008 -0.00042 -3.12531 D13 2.13338 -0.00001 -0.00067 -0.00040 -0.00107 2.13231 D14 -2.05919 -0.00001 -0.00072 -0.00043 -0.00115 -2.06034 D15 -0.00308 -0.00001 -0.00074 -0.00038 -0.00112 -0.00420 D16 -0.00268 0.00001 -0.00002 0.00003 0.00001 -0.00267 D17 -3.13853 0.00000 0.00005 -0.00004 0.00001 -3.13853 D18 -3.12620 0.00002 0.00020 0.00046 0.00065 -3.12555 D19 0.02113 0.00001 0.00027 0.00038 0.00065 0.02178 D20 -0.00770 -0.00000 0.00003 -0.00019 -0.00016 -0.00785 D21 -3.11163 -0.00000 -0.00004 -0.00002 -0.00006 -3.11169 D22 0.00504 -0.00000 0.00006 0.00008 0.00014 0.00518 D23 -3.13420 -0.00000 -0.00013 0.00006 -0.00007 -3.13427 D24 0.00643 -0.00001 0.00017 -0.00034 -0.00017 0.00626 D25 -3.13970 0.00000 -0.00003 -0.00000 -0.00003 -3.13973 D26 0.00614 -0.00001 0.00012 -0.00022 -0.00011 0.00604 D27 -3.14147 -0.00001 0.00004 -0.00014 -0.00010 -3.14156 D28 -0.00801 0.00001 -0.00018 0.00036 0.00017 -0.00784 D29 3.13822 0.00000 0.00002 0.00002 0.00003 3.13825 D30 -0.92425 -0.00001 -0.00014 0.00015 0.00001 -0.92424 D31 1.25134 -0.00000 -0.00009 0.00013 0.00004 1.25138 D32 -2.98464 -0.00001 -0.00008 0.00012 0.00004 -2.98460 D33 -2.99207 0.00000 -0.00014 0.00015 0.00001 -2.99207 D34 -0.81648 0.00001 -0.00009 0.00013 0.00003 -0.81645 D35 1.23073 0.00000 -0.00009 0.00012 0.00003 1.23076 D36 1.17008 0.00000 -0.00012 0.00009 -0.00002 1.17005 D37 -2.93752 0.00000 -0.00007 0.00007 0.00000 -2.93751 D38 -0.89031 0.00000 -0.00006 0.00006 0.00000 -0.89031 D39 1.14922 -0.00000 -0.00035 0.00014 -0.00021 1.14900 D40 -0.93722 0.00000 -0.00027 0.00017 -0.00010 -0.93732 D41 -3.03726 -0.00001 -0.00026 0.00012 -0.00015 -3.03740 D42 -3.08701 -0.00000 -0.00032 0.00015 -0.00016 -3.08717 D43 1.10974 0.00000 -0.00023 0.00018 -0.00005 1.10969 D44 -0.99030 -0.00001 -0.00023 0.00013 -0.00010 -0.99039 D45 -0.97704 0.00001 -0.00035 0.00025 -0.00009 -0.97714 D46 -3.06348 0.00001 -0.00026 0.00028 0.00002 -3.06346 D47 1.11967 0.00000 -0.00026 0.00023 -0.00003 1.11964 D48 -3.10080 0.00001 -0.00042 0.00028 -0.00014 -3.10094 D49 0.04583 0.00001 -0.00041 0.00022 -0.00019 0.04564 D50 1.12534 0.00001 -0.00046 0.00030 -0.00016 1.12517 D51 -2.01122 0.00000 -0.00046 0.00025 -0.00022 -2.01144 D52 -0.99023 -0.00001 -0.00042 0.00018 -0.00024 -0.99048 D53 2.15639 -0.00001 -0.00042 0.00013 -0.00030 2.15610 D54 1.12774 0.00000 -0.00010 0.00016 0.00006 1.12781 D55 -0.97734 0.00000 -0.00010 0.00019 0.00008 -0.97726 D56 -3.06401 0.00000 -0.00011 0.00018 0.00006 -3.06395 D57 -1.08170 -0.00001 -0.00015 0.00015 0.00000 -1.08170 D58 3.09640 -0.00000 -0.00015 0.00018 0.00002 3.09642 D59 1.00972 -0.00001 -0.00016 0.00017 0.00000 1.00973 D60 -3.12161 0.00000 -0.00013 0.00021 0.00008 -3.12153 D61 1.05649 0.00001 -0.00013 0.00023 0.00010 1.05659 D62 -1.03018 0.00000 -0.00014 0.00022 0.00008 -1.03011 D63 1.96286 0.00001 0.00033 0.00005 0.00038 1.96324 D64 -1.21894 0.00001 0.00040 -0.00013 0.00028 -1.21866 D65 -2.13018 -0.00000 0.00038 0.00001 0.00039 -2.12979 D66 0.97121 -0.00000 0.00046 -0.00017 0.00029 0.97150 D67 -0.07399 -0.00000 0.00033 -0.00000 0.00032 -0.07366 D68 3.02740 -0.00000 0.00040 -0.00018 0.00022 3.02763 D69 -0.00106 0.00000 0.00001 -0.00002 -0.00000 -0.00106 D70 3.14155 -0.00000 0.00000 -0.00002 -0.00001 3.14154 D71 3.13572 0.00000 0.00001 0.00003 0.00005 3.13577 D72 -0.00485 0.00000 0.00000 0.00004 0.00004 -0.00482 D73 3.14127 0.00000 -0.00001 0.00003 0.00002 3.14129 D74 0.00719 0.00000 -0.00004 0.00006 0.00002 0.00721 D75 0.00438 -0.00000 -0.00001 -0.00002 -0.00003 0.00435 D76 -3.12970 -0.00000 -0.00003 0.00001 -0.00003 -3.12973 D77 -3.13869 -0.00000 -0.00000 -0.00003 -0.00003 -3.13872 D78 0.00306 -0.00000 0.00001 -0.00003 -0.00002 0.00304 D79 0.00190 -0.00000 0.00001 -0.00003 -0.00002 0.00188 D80 -3.13953 -0.00000 0.00002 -0.00003 -0.00001 -3.13954 D81 -0.00109 0.00000 0.00001 -0.00000 0.00000 -0.00109 D82 -3.14138 0.00000 0.00000 0.00000 0.00001 -3.14138 D83 3.13286 -0.00000 0.00003 -0.00003 0.00000 3.13286 D84 -0.00743 -0.00000 0.00003 -0.00003 0.00000 -0.00743 D85 0.00003 0.00000 -0.00012 0.00006 -0.00006 -0.00003 D86 -3.13826 0.00000 -0.00041 -0.00002 -0.00043 -3.13869 D87 3.13905 0.00000 0.00009 0.00009 0.00017 3.13923 D88 0.00077 -0.00000 -0.00021 0.00001 -0.00020 0.00057 D89 -3.07422 -0.00001 -0.00322 -0.00004 -0.00326 -3.07748 D90 0.06794 -0.00000 -0.00320 -0.00006 -0.00325 0.06468 D91 0.07004 -0.00001 -0.00343 -0.00006 -0.00349 0.06654 D92 -3.07099 -0.00000 -0.00341 -0.00009 -0.00349 -3.07448 D93 -3.14139 0.00000 0.00001 -0.00001 0.00000 -3.14139 D94 0.00176 -0.00000 -0.00001 0.00000 -0.00001 0.00175 D95 0.00004 0.00000 -0.00000 -0.00000 -0.00001 0.00004 D96 -3.13999 -0.00000 -0.00003 0.00001 -0.00002 -3.14001 D97 3.14102 -0.00000 -0.00002 0.00002 0.00000 3.14103 D98 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D99 -0.00185 -0.00000 -0.00002 0.00002 0.00000 -0.00185 D100 3.13817 0.00000 0.00001 0.00001 0.00001 3.13818 D101 -3.13816 0.00000 -0.00018 -0.00001 -0.00019 -3.13835 D102 0.00844 -0.00000 -0.00042 -0.00001 -0.00043 0.00801 D103 0.00287 -0.00000 -0.00020 0.00001 -0.00019 0.00268 D104 -3.13372 -0.00000 -0.00044 0.00001 -0.00043 -3.13415 D105 3.13885 -0.00000 0.00014 0.00001 0.00015 3.13899 D106 -0.00088 -0.00000 0.00011 0.00001 0.00012 -0.00077 D107 -0.00220 0.00000 0.00016 -0.00001 0.00015 -0.00205 D108 3.14126 0.00000 0.00013 -0.00001 0.00012 3.14138 D109 -0.00164 0.00000 0.00011 -0.00000 0.00010 -0.00153 D110 -3.14076 -0.00000 -0.00002 -0.00000 -0.00002 -3.14078 D111 3.13503 0.00000 0.00035 -0.00001 0.00034 3.13537 D112 -0.00408 0.00000 0.00022 -0.00001 0.00022 -0.00387 D113 0.00030 -0.00000 -0.00003 0.00001 -0.00002 0.00028 D114 -3.14034 -0.00000 -0.00006 0.00000 -0.00006 -3.14039 D115 3.14001 0.00000 -0.00000 0.00001 0.00001 3.14002 D116 -0.00063 0.00000 -0.00003 0.00000 -0.00003 -0.00066 D117 -0.00031 0.00000 0.00003 0.00000 0.00003 -0.00028 D118 -3.14115 0.00000 -0.00004 0.00001 -0.00003 -3.14119 D119 3.13881 0.00000 0.00015 0.00000 0.00015 3.13897 D120 -0.00203 0.00000 0.00008 0.00001 0.00009 -0.00194 D121 0.00098 -0.00000 -0.00007 -0.00000 -0.00007 0.00091 D122 -3.14137 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D123 -3.14157 -0.00000 -0.00004 0.00000 -0.00003 3.14158 D124 -0.00073 0.00000 0.00003 -0.00001 0.00003 -0.00070 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.011478 0.000006 NO RMS Displacement 0.001779 0.000004 NO Predicted change in Energy=-7.472898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762297 -1.783124 2.573441 2 9 0 -3.576982 -1.129360 1.747099 3 9 0 -7.050543 -1.126966 -1.414631 4 8 0 -0.882174 0.268030 -1.283689 5 7 0 -2.117636 2.064461 0.706501 6 7 0 1.550232 -1.022603 0.242325 7 7 0 -1.795781 2.768621 -0.414833 8 7 0 -3.442310 3.819101 0.727571 9 7 0 8.662663 1.008539 -1.653595 10 6 0 -1.572452 -0.219601 -0.148309 11 6 0 -0.893910 -1.578001 0.259738 12 6 0 -1.438622 0.810014 1.009916 13 6 0 -3.058104 -0.467769 -0.480907 14 6 0 -0.817686 -2.549805 -0.932280 15 6 0 0.478641 -1.404228 0.870944 16 6 0 -3.987245 -0.906014 0.467827 17 6 0 -3.547769 -0.265449 -1.777445 18 6 0 2.664463 -0.994196 1.064549 19 6 0 -5.327265 -1.134969 0.189001 20 6 0 -4.885156 -0.481353 -2.109735 21 6 0 -3.099702 2.707496 1.367765 22 6 0 2.424410 -1.375584 2.363456 23 6 0 -5.752918 -0.912700 -1.114999 24 6 0 3.958982 -0.571752 0.499493 25 6 0 -2.621291 3.805915 -0.355353 26 6 0 5.142087 -0.593850 1.261034 27 6 0 4.026027 -0.132239 -0.834997 28 6 0 6.351172 -0.188903 0.713641 29 6 0 5.230445 0.274645 -1.393674 30 6 0 6.404560 0.249846 -0.621722 31 6 0 7.649761 0.668126 -1.190994 32 1 0 -1.534751 -2.018153 1.028172 33 1 0 -0.379490 1.023678 1.166918 34 1 0 -1.867667 0.423951 1.933477 35 1 0 -0.167532 -2.148401 -1.710574 36 1 0 -1.810336 -2.720663 -1.355730 37 1 0 -0.415306 -3.511554 -0.603106 38 1 0 -1.068689 1.225963 -1.352377 39 1 0 -2.850549 0.063254 -2.538296 40 1 0 -6.007609 -1.472764 0.960946 41 1 0 -5.251608 -0.321276 -3.117083 42 1 0 -3.520949 2.340140 2.292727 43 1 0 3.113693 -1.436882 3.192430 44 1 0 -2.623295 4.573685 -1.116557 45 1 0 5.125010 -0.933874 2.290603 46 1 0 3.118341 -0.113418 -1.425769 47 1 0 7.255629 -0.211633 1.311386 48 1 0 5.268513 0.612433 -2.423524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465378 0.000000 3 F 8.796348 4.697038 0.000000 4 O 4.667865 4.289565 6.325500 0.000000 5 N 5.155909 3.662380 6.246437 2.952015 0.000000 6 N 2.575526 5.344537 8.759551 3.148182 4.816501 7 N 6.015973 4.800092 6.617229 2.800454 1.362652 8 N 7.243678 5.054190 6.486290 4.817631 2.198628 9 N 9.384934 12.881935 15.859456 9.580662 11.086022 10 C 3.911979 2.904889 5.695294 1.415399 2.498973 11 C 2.852774 3.100387 6.396177 2.406270 3.868415 12 C 3.743397 2.979462 6.412798 2.421571 1.458341 13 C 5.065043 2.381375 4.152825 2.433214 2.950696 14 C 3.920998 4.100056 6.411369 2.840394 5.066254 15 C 1.767065 4.158279 7.873331 3.048066 4.335839 16 C 5.268879 1.361887 3.602258 3.753353 3.517972 17 C 6.309534 3.628996 3.625366 2.762932 3.693745 18 C 2.552918 6.280110 10.027228 4.436898 5.687887 19 C 6.571791 2.343329 2.354015 4.888360 4.561346 20 C 7.451206 4.123881 2.364083 4.155454 4.698033 21 C 6.044366 3.884991 6.168791 4.230678 1.347300 22 C 1.724181 6.037982 10.203455 5.190051 5.933768 23 C 7.537258 3.601839 1.348896 5.014652 5.039506 24 C 3.998434 7.658865 11.188467 5.227022 6.627048 25 C 7.159878 5.448907 6.713693 4.050058 2.100919 26 C 4.724335 8.749012 12.494144 6.596224 7.750982 27 C 4.999480 8.091182 11.136241 4.944894 6.704201 28 C 6.102124 10.026004 13.602039 7.517939 8.763471 29 C 6.319554 9.455500 12.360730 6.113612 7.849107 30 C 6.795378 10.351073 13.548584 7.316763 8.813900 31 C 8.222941 11.743216 14.811189 8.541814 10.047502 32 H 2.778404 2.340410 6.097989 3.316201 4.136540 33 H 3.340676 3.898223 7.469446 2.613268 2.077587 34 H 3.492484 2.317169 6.362184 3.368333 2.063790 35 H 4.398954 4.961683 6.964679 2.555794 5.233867 36 H 4.789135 3.909071 5.477509 3.130330 5.219641 37 H 3.803245 4.603750 7.097268 3.868645 5.975362 38 H 5.274387 4.630964 6.428276 0.978336 2.458119 39 H 6.526226 4.507177 4.507683 2.343176 3.882100 40 H 6.966211 2.577578 2.617375 5.859935 5.263895 41 H 8.407504 5.207460 2.604544 4.774995 5.489382 42 H 5.952000 3.512589 6.182505 4.903828 2.135743 43 H 2.456031 6.851911 11.163904 6.237733 6.768017 44 H 8.092425 6.452501 7.224044 4.647376 3.142520 45 H 4.453592 8.721140 12.728320 7.092699 7.997207 46 H 4.932802 7.478408 10.219276 4.021169 6.058481 47 H 6.798950 10.880145 14.592312 8.555018 9.664606 48 H 7.142431 9.933314 12.482088 6.264884 8.152339 6 7 8 9 10 6 N 0.000000 7 N 5.099121 0.000000 8 N 6.971588 2.262665 0.000000 9 N 7.635884 10.677615 12.653046 0.000000 10 C 3.247855 3.008385 4.535929 10.417858 0.000000 11 C 2.506512 4.490160 5.986811 10.083606 1.572314 12 C 3.589001 2.448186 3.626167 10.448429 1.555475 13 C 4.697623 3.474485 4.470491 11.871438 1.542521 14 C 3.052716 5.432318 7.085670 10.151803 2.571795 15 C 1.299656 4.923300 6.532807 8.897918 2.578604 16 C 5.543293 4.368586 4.763521 12.968659 2.584959 17 C 5.535554 3.759222 4.792680 12.277337 2.560872 18 C 1.385052 6.020061 7.782933 6.883143 4.474647 19 C 6.878622 5.298491 5.327844 14.272626 3.879472 20 C 6.873089 4.793668 5.350328 13.637127 3.858719 21 C 6.066477 2.209435 1.327740 12.262475 3.633026 22 C 2.321202 6.534779 8.004953 7.793365 4.860058 23 C 7.429025 5.449889 5.578881 14.553014 4.346398 24 C 2.464037 6.716501 8.608759 5.409040 5.580360 25 C 6.408854 1.327021 1.359032 11.697793 4.165059 26 C 3.758061 7.889788 9.666985 4.843259 6.871051 27 C 2.843050 6.518050 8.592483 4.844571 5.641111 28 C 4.895531 8.740323 10.581898 3.518616 7.970427 29 C 4.231231 7.519701 9.606224 3.519414 6.933586 30 C 5.092171 8.580945 10.560351 2.596036 8.004824 31 C 6.489779 9.707357 11.689465 1.164409 9.323329 32 H 3.335535 5.006356 6.148388 10.969958 2.149492 33 H 2.960737 2.748207 4.169926 9.471855 2.167654 34 H 4.078547 3.319217 3.932016 11.139868 2.198897 35 H 2.834069 5.339217 7.230477 9.377732 2.852146 36 H 4.090307 5.569357 7.054927 11.121123 2.787430 37 H 3.282220 6.432865 8.041888 10.195307 3.518918 38 H 3.802351 1.946136 4.084681 9.738440 1.947616 39 H 5.317688 3.597310 5.012231 11.585780 2.724991 40 H 7.605263 6.133646 5.885496 15.106607 4.740410 41 H 7.618564 5.365851 5.932761 14.054079 4.728652 42 H 6.420987 3.238932 2.154814 12.875831 4.038264 43 H 3.364395 7.402806 8.756829 7.762416 5.882368 44 H 7.112196 2.106051 2.154296 11.847849 5.001737 45 H 4.120965 8.302120 9.921331 5.643106 7.163412 46 H 2.463356 5.785908 7.946302 5.661289 4.862788 47 H 5.861068 9.684512 11.446989 3.501382 8.947949 48 H 4.858570 7.654295 9.802578 3.502848 7.257250 11 12 13 14 15 11 C 0.000000 12 C 2.561658 0.000000 13 C 2.542617 2.545192 0.000000 14 C 1.539844 3.930149 3.091615 0.000000 15 C 1.512503 2.932248 3.900387 2.498885 0.000000 16 C 3.172316 3.119950 1.398377 3.835160 4.511636 17 C 3.593866 3.657116 1.400613 3.658680 4.952046 18 C 3.694667 4.482573 5.950910 4.304951 2.232359 19 C 4.455998 4.424749 2.458256 4.857503 5.852016 20 C 4.769390 4.824774 2.447730 4.712665 6.205358 21 C 4.945576 2.547093 3.674457 6.175518 5.473358 22 C 3.934190 4.640251 6.242795 4.769890 2.452433 23 C 5.093376 5.108439 2.803936 5.202885 6.558803 24 C 4.961913 5.594993 7.086007 5.364627 3.597745 25 C 5.687595 3.498298 4.297784 6.631819 6.185384 26 C 6.197129 6.733471 8.384115 6.644944 4.749380 27 C 5.243516 5.844137 7.100906 5.414392 4.136682 28 C 7.390997 7.859167 9.488898 7.724988 5.999032 29 C 6.608616 7.109172 8.371641 6.691061 5.525102 30 C 7.575333 8.030662 9.490880 7.752117 6.330918 31 C 8.952320 9.352158 10.791333 9.061990 7.744108 32 H 1.093115 2.829858 2.646056 2.154114 2.110775 33 H 2.802915 1.091817 3.480620 4.167544 2.592048 34 H 2.785214 1.089077 2.835764 4.261250 3.158540 35 H 2.176031 4.215324 3.562585 1.090673 2.763253 36 H 2.180654 4.266161 2.719885 1.092638 3.454055 37 H 2.170758 4.724930 4.032858 1.093264 2.722644 38 H 3.239085 2.426992 2.754262 3.807349 3.775618 39 H 3.788291 3.891143 2.134928 3.679660 4.985973 40 H 5.162624 5.107750 3.433444 5.628466 6.487237 41 H 5.654362 5.731562 3.432542 5.422119 7.064906 42 H 5.136751 2.884957 3.973868 6.451346 5.660255 43 H 4.968045 5.525892 7.247320 5.805821 3.511960 44 H 6.536681 4.482249 5.099939 7.351075 7.021938 45 H 6.384881 6.911047 8.652275 6.950815 4.881127 46 H 4.591742 5.248924 6.258338 4.655300 3.729490 47 H 8.329941 8.759261 10.471438 8.699397 6.895204 48 H 7.069183 7.537454 8.618187 7.018929 6.153317 16 17 18 19 20 16 C 0.000000 17 C 2.375860 0.000000 18 C 6.679002 6.870213 0.000000 19 C 1.387739 2.790982 8.040778 0.000000 20 C 2.762319 1.394861 8.205841 2.430403 0.000000 21 C 3.828195 4.351037 6.857117 4.595222 5.044761 22 C 6.702479 7.351624 1.374861 8.054478 8.616196 23 C 2.371283 2.391747 8.695365 1.389604 1.388730 24 C 7.953318 7.850451 1.474289 9.308491 9.221444 25 C 4.974508 4.410977 7.279861 5.659589 5.155929 26 C 9.169042 9.211612 2.517441 10.537998 10.579241 27 C 8.155281 7.633370 2.491005 9.462458 9.008664 28 C 10.366173 10.207859 3.789916 11.728435 11.589307 29 C 9.477603 8.803183 3.773207 10.768339 10.169054 30 C 10.512504 10.032451 4.287130 11.841060 11.410807 31 C 11.859575 11.251674 5.718741 13.174170 12.620996 32 H 2.750558 3.872428 4.322407 3.983389 4.840808 33 H 4.150703 4.513215 3.653483 5.486033 5.770840 34 H 2.899922 4.131460 4.827667 4.176392 5.125659 35 H 4.569372 3.869881 4.129612 5.590910 5.019398 36 H 3.370051 3.037201 5.372362 4.155648 3.877828 37 H 4.549120 4.661394 4.313136 5.513886 5.606390 38 H 4.046781 2.924180 4.970620 5.107378 4.248992 39 H 3.356834 1.083077 6.671885 3.874017 2.149393 40 H 2.155515 3.873914 8.685885 1.082993 3.416413 41 H 3.846052 2.168137 8.977920 3.405585 1.083819 42 H 3.753027 4.832817 7.133410 4.445765 5.404031 43 H 7.624211 8.393270 2.219381 8.964458 9.644043 44 H 5.864958 4.970779 7.982412 6.450168 5.626351 45 H 9.292818 9.602754 2.749752 10.663359 10.944001 46 H 7.396166 6.677110 2.680198 8.659059 8.041091 47 H 11.295839 11.236422 4.663919 12.666552 12.616477 48 H 9.815021 8.883406 4.639934 11.052113 10.217232 21 22 23 24 25 21 C 0.000000 22 C 6.941092 0.000000 23 C 5.129279 8.898461 0.000000 24 C 7.831499 2.544684 9.851083 0.000000 25 C 2.098699 7.726510 5.713973 7.949511 0.000000 26 C 8.879041 3.035163 11.155641 1.407185 9.068665 27 C 7.980744 3.786977 9.814035 1.406603 7.741186 28 C 9.906362 4.421489 12.262822 2.432078 9.879596 29 C 9.106902 4.971230 11.050870 2.432507 8.671664 30 C 10.016441 5.234015 12.222893 2.813005 9.704770 31 C 11.236425 6.641925 13.495799 4.244632 10.772119 32 H 4.989604 4.227390 4.858821 5.705495 6.083952 33 H 3.205486 3.879435 6.150645 4.670459 3.883790 34 H 2.655658 4.673878 5.116153 6.082563 4.152634 35 H 6.453955 4.890105 5.751365 4.939468 6.581143 36 H 6.208447 5.794364 4.344034 6.429985 6.652416 37 H 7.054566 4.628914 5.958706 5.384474 7.646772 38 H 3.703934 5.725138 5.154825 5.651432 3.171874 39 H 4.723496 7.343202 3.376686 7.483389 4.338815 40 H 5.108425 8.548416 2.165199 10.017869 6.408139 41 H 5.823919 9.490476 2.146959 9.898350 5.619558 42 H 1.080719 7.011341 5.212989 8.224608 3.157563 43 H 7.688403 1.079845 9.871448 2.952096 8.541880 44 H 3.143482 8.543045 6.316247 8.509613 1.081160 45 H 9.041962 2.737454 11.398591 2.167677 9.458957 46 H 7.377360 4.053743 8.912612 2.150206 7.032093 47 H 10.759060 5.079598 13.251458 3.414197 10.792232 48 H 9.422854 5.912386 11.203134 3.414849 8.759262 26 27 28 29 30 26 C 0.000000 27 C 2.419095 0.000000 28 C 1.387626 2.794242 0.000000 29 C 2.794560 1.388632 2.431395 0.000000 30 C 2.418766 2.418449 1.406608 1.405372 0.000000 31 C 3.727392 3.728105 2.459363 2.459471 1.431627 32 H 6.831034 6.160383 8.101411 7.542555 8.420132 33 H 5.754395 4.975177 6.854022 6.212009 7.058426 34 H 7.115107 6.535245 8.331441 7.840627 8.659624 35 H 6.280059 4.734711 7.225646 5.925347 7.080225 36 H 7.727029 6.405798 8.792174 7.651531 8.766254 37 H 6.547720 5.585605 7.652389 6.843596 7.788392 38 H 6.979640 5.297974 7.831004 6.370699 7.572061 39 H 8.874059 7.087083 9.762702 8.164393 9.453312 40 H 11.188310 10.280870 12.427749 11.614282 12.630684 41 H 11.281450 9.556054 12.219512 10.639488 11.933954 42 H 9.204395 8.535348 10.312534 9.718165 10.553629 43 H 2.924958 4.330660 4.264167 5.333134 5.312496 44 H 9.625877 8.150980 10.323416 8.957666 10.022106 45 H 1.084399 3.408777 2.131963 3.878857 3.394124 46 H 3.397834 1.083172 3.877367 2.147699 3.402600 47 H 2.148415 3.878608 1.084371 3.413970 2.161988 48 H 3.879055 2.149819 3.414102 1.084500 2.160685 31 32 33 34 35 31 C 0.000000 32 H 9.823240 0.000000 33 H 8.375860 3.256779 0.000000 34 H 10.020149 2.625697 1.778189 0.000000 35 H 8.325435 3.063818 4.288003 4.773527 0.000000 36 H 10.050098 2.500491 4.736155 4.550909 1.775445 37 H 9.102782 2.478805 4.868531 4.902225 1.773715 38 H 8.737769 4.050742 2.619687 3.475403 3.510943 39 H 10.603660 4.333967 4.556002 4.592703 3.574230 40 H 13.990641 4.506488 6.160388 4.656444 6.457554 41 H 13.081822 5.820443 6.625640 6.124915 5.582516 42 H 11.820183 4.953666 3.587379 2.556205 6.886133 43 H 6.649916 5.160418 4.728570 5.464577 5.942402 44 H 10.990661 7.016916 4.780321 5.205187 7.181231 45 H 4.589367 6.864532 5.949302 7.132233 6.745034 46 H 4.604314 5.594739 4.499981 6.036023 3.875465 47 H 2.681646 8.978558 7.735755 9.166542 8.245401 48 H 2.681898 8.069608 6.705246 8.363255 6.138492 36 37 38 39 40 36 H 0.000000 37 H 1.771457 0.000000 38 H 4.015708 4.840701 0.000000 39 H 3.198547 4.738631 2.435840 0.000000 40 H 4.953922 6.154412 6.085024 4.956922 0.000000 41 H 4.549920 6.315677 4.796347 2.499589 4.304391 42 H 6.469094 7.230021 4.532301 5.382605 4.742927 43 H 6.824948 5.582490 6.725944 8.406176 9.390365 44 H 7.343407 8.397020 3.698602 4.734657 7.233889 45 H 8.036628 6.761145 7.503206 9.376676 11.224687 46 H 5.576243 4.970992 4.396652 6.074255 9.530330 47 H 9.777550 8.567264 8.857573 10.818061 13.327669 48 H 7.896823 7.254446 6.456307 8.138423 11.956321 41 42 43 44 45 41 H 0.000000 42 H 6.272509 0.000000 43 H 10.537210 7.687251 0.000000 44 H 5.905149 4.173454 9.359877 0.000000 45 H 11.717190 9.245095 2.260908 10.098424 0.000000 46 H 8.541651 7.995457 4.804096 7.418283 4.302475 47 H 13.268548 11.117969 4.711178 11.242212 2.453576 48 H 10.584223 10.123371 6.354673 8.926383 4.963330 46 47 48 46 H 0.000000 47 H 4.961736 0.000000 48 H 2.479035 4.310136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690292 0.0621435 0.0589595 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6300632883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000037 -0.000142 0.000007 Rot= 1.000000 -0.000063 -0.000008 0.000006 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2352 2265. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3135 1907. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203848 A.U. after 7 cycles NFock= 7 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 -0.000023412 0.000012467 -0.000064105 2 9 -0.000000511 0.000004444 -0.000006260 3 9 -0.000009380 -0.000001039 0.000002163 4 8 0.000025420 -0.000004441 -0.000014779 5 7 -0.000002800 0.000021822 0.000063331 6 7 0.000024940 0.000011849 0.000021538 7 7 0.000015310 0.000019602 -0.000037776 8 7 0.000040982 -0.000034580 -0.000018793 9 7 -0.000034428 -0.000007560 0.000017588 10 6 -0.000024881 -0.000034520 0.000047802 11 6 -0.000004111 0.000029000 -0.000029774 12 6 0.000002134 -0.000006534 -0.000025646 13 6 -0.000001990 0.000017569 -0.000088673 14 6 0.000004367 -0.000014404 -0.000027915 15 6 0.000001265 -0.000030890 0.000080077 16 6 -0.000021471 -0.000020413 0.000053426 17 6 0.000013281 0.000006952 0.000020126 18 6 -0.000037357 -0.000008515 -0.000023545 19 6 0.000005284 0.000001347 0.000006294 20 6 -0.000038564 -0.000011946 0.000017296 21 6 -0.000010687 -0.000023913 -0.000008727 22 6 0.000024644 -0.000004092 0.000021343 23 6 0.000033944 0.000013578 -0.000028358 24 6 0.000026016 -0.000001684 -0.000000805 25 6 -0.000033808 0.000015446 0.000028183 26 6 0.000016436 0.000012138 -0.000020089 27 6 -0.000007775 0.000008658 -0.000025735 28 6 -0.000043357 -0.000011645 0.000006299 29 6 0.000006935 -0.000008169 0.000036208 30 6 -0.000000951 0.000006400 -0.000013651 31 6 0.000042406 0.000016046 -0.000025149 32 1 0.000010060 -0.000008246 0.000008600 33 1 0.000002657 0.000001925 -0.000001772 34 1 -0.000011960 -0.000003501 0.000002257 35 1 -0.000004319 0.000006695 0.000010086 36 1 -0.000000419 0.000000699 -0.000003705 37 1 -0.000002829 -0.000000432 -0.000004472 38 1 0.000000506 0.000018626 0.000000385 39 1 0.000009546 0.000001397 0.000009278 40 1 -0.000001359 -0.000003743 -0.000001691 41 1 -0.000002507 0.000003095 0.000001459 42 1 -0.000002634 0.000006160 0.000014621 43 1 0.000011209 0.000000673 -0.000006608 44 1 0.000000783 0.000002120 0.000002612 45 1 -0.000005271 -0.000006455 0.000011583 46 1 0.000000809 0.000001081 0.000003211 47 1 0.000008756 0.000000505 0.000001653 48 1 -0.000000906 0.000006428 -0.000009393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088673 RMS 0.000021535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051048 RMS 0.000010419 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= -1.01D-07 DEPred=-7.47D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.38D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00245 0.00323 0.00379 0.00636 Eigenvalues --- 0.00715 0.00958 0.01206 0.01441 0.01483 Eigenvalues --- 0.01631 0.01738 0.01786 0.01914 0.01999 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 0.02416 0.02445 0.02898 0.03350 Eigenvalues --- 0.03752 0.04817 0.05062 0.05210 0.05514 Eigenvalues --- 0.05621 0.05645 0.05748 0.05836 0.06521 Eigenvalues --- 0.07134 0.08009 0.08236 0.09385 0.12859 Eigenvalues --- 0.14793 0.15978 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16019 Eigenvalues --- 0.16036 0.16092 0.16147 0.16328 0.17172 Eigenvalues --- 0.17847 0.19064 0.19519 0.21935 0.22311 Eigenvalues --- 0.22591 0.23272 0.23513 0.23760 0.24199 Eigenvalues --- 0.24306 0.24748 0.24940 0.25002 0.25033 Eigenvalues --- 0.25147 0.25372 0.25663 0.25725 0.26255 Eigenvalues --- 0.26790 0.27192 0.27610 0.28560 0.30580 Eigenvalues --- 0.31096 0.32705 0.33245 0.33539 0.34430 Eigenvalues --- 0.34521 0.34587 0.34681 0.34843 0.35108 Eigenvalues --- 0.35341 0.35436 0.35450 0.35532 0.35596 Eigenvalues --- 0.35613 0.35641 0.35882 0.35986 0.36145 Eigenvalues --- 0.36567 0.40301 0.40785 0.41133 0.41838 Eigenvalues --- 0.42417 0.42523 0.43463 0.44909 0.45541 Eigenvalues --- 0.46116 0.46277 0.46772 0.46973 0.47057 Eigenvalues --- 0.47549 0.47833 0.48644 0.50046 0.51203 Eigenvalues --- 0.52118 0.53741 0.54536 0.59294 0.60627 Eigenvalues --- 0.62883 0.65273 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.23166661D-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: 1.93673 -0.61931 -0.72152 0.40410 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00165383 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000199 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 3.33927 -0.00005 -0.00001 -0.00011 -0.00012 3.33915 R2 3.25823 0.00002 0.00000 0.00003 0.00003 3.25826 R3 2.57359 -0.00001 0.00000 -0.00002 -0.00002 2.57357 R4 2.54904 0.00001 0.00003 0.00001 0.00004 2.54909 R5 2.67472 0.00003 0.00002 0.00005 0.00007 2.67479 R6 1.84879 0.00002 0.00000 0.00001 0.00001 1.84880 R7 2.57504 0.00005 0.00005 0.00004 0.00009 2.57513 R8 2.75587 0.00000 -0.00001 0.00001 0.00000 2.75587 R9 2.54603 -0.00002 -0.00003 -0.00001 -0.00004 2.54599 R10 2.45599 0.00001 -0.00003 0.00003 0.00000 2.45600 R11 2.61737 -0.00003 0.00000 -0.00004 -0.00003 2.61734 R12 2.50771 0.00000 0.00000 0.00001 0.00001 2.50771 R13 2.50907 -0.00002 0.00001 -0.00001 -0.00000 2.50906 R14 2.56820 -0.00003 -0.00002 -0.00002 -0.00004 2.56816 R15 2.20041 -0.00004 -0.00002 -0.00000 -0.00002 2.20039 R16 2.97124 -0.00000 -0.00001 -0.00004 -0.00005 2.97120 R17 2.93942 -0.00000 -0.00001 0.00000 -0.00000 2.93942 R18 2.91494 0.00001 -0.00004 0.00004 -0.00000 2.91494 R19 2.90988 0.00002 0.00001 0.00002 0.00003 2.90992 R20 2.85822 0.00002 0.00002 0.00002 0.00004 2.85826 R21 2.06569 0.00000 0.00001 0.00001 0.00002 2.06571 R22 2.06324 0.00000 -0.00001 0.00000 -0.00000 2.06323 R23 2.05806 0.00001 0.00002 0.00000 0.00002 2.05807 R24 2.64255 0.00004 0.00001 0.00004 0.00005 2.64260 R25 2.64678 -0.00003 -0.00002 -0.00003 -0.00005 2.64673 R26 2.06107 -0.00001 -0.00000 -0.00001 -0.00002 2.06106 R27 2.06479 0.00000 0.00001 -0.00000 0.00001 2.06479 R28 2.06597 -0.00000 0.00000 -0.00000 0.00000 2.06597 R29 2.62245 -0.00001 0.00002 -0.00002 0.00001 2.62245 R30 2.63590 0.00002 0.00000 0.00003 0.00003 2.63594 R31 2.04672 -0.00000 0.00001 -0.00001 -0.00000 2.04672 R32 2.59811 0.00000 0.00000 0.00001 0.00002 2.59813 R33 2.78600 0.00001 -0.00000 0.00002 0.00002 2.78602 R34 2.62597 0.00001 -0.00003 0.00002 -0.00001 2.62596 R35 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62432 -0.00003 -0.00000 -0.00003 -0.00004 2.62428 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04226 0.00001 0.00001 0.00001 0.00001 2.04228 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65919 -0.00001 -0.00000 -0.00000 -0.00001 2.65919 R41 2.65809 0.00001 -0.00000 -0.00001 -0.00001 2.65809 R42 2.04310 0.00000 0.00001 0.00000 0.00001 2.04310 R43 2.62223 -0.00002 -0.00002 -0.00001 -0.00003 2.62221 R44 2.04922 0.00001 0.00002 0.00000 0.00002 2.04924 R45 2.62413 -0.00000 0.00000 0.00001 0.00001 2.62414 R46 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R47 2.65810 0.00001 -0.00001 0.00000 -0.00000 2.65810 R48 2.04916 0.00001 0.00001 0.00000 0.00001 2.04918 R49 2.65577 -0.00001 -0.00001 -0.00001 -0.00002 2.65574 R50 2.04941 0.00001 0.00001 0.00000 0.00001 2.04942 R51 2.70538 0.00001 0.00002 0.00000 0.00002 2.70540 A1 1.55752 0.00001 0.00000 0.00003 0.00003 1.55755 A2 1.87620 0.00000 0.00009 -0.00003 0.00006 1.87626 A3 2.10104 0.00001 -0.00007 0.00003 -0.00004 2.10100 A4 1.90649 0.00000 -0.00001 0.00002 0.00001 1.90649 A5 2.27552 -0.00001 0.00007 -0.00005 0.00002 2.27553 A6 1.96296 0.00001 0.00003 -0.00000 0.00003 1.96299 A7 1.79273 -0.00001 0.00002 -0.00003 -0.00001 1.79272 A8 1.79282 0.00003 0.00003 0.00003 0.00007 1.79288 A9 1.87063 -0.00001 0.00002 -0.00006 -0.00004 1.87059 A10 1.90423 -0.00000 -0.00002 -0.00001 -0.00003 1.90420 A11 1.93069 0.00001 -0.00009 0.00011 0.00002 1.93072 A12 1.91931 0.00001 0.00006 -0.00006 0.00000 1.91931 A13 1.90986 0.00001 0.00004 0.00001 0.00005 1.90992 A14 1.92827 -0.00001 -0.00003 0.00001 -0.00001 1.92826 A15 1.94519 -0.00001 -0.00004 0.00001 -0.00002 1.94516 A16 1.97930 0.00000 0.00006 -0.00004 0.00003 1.97933 A17 1.85179 0.00001 0.00006 0.00000 0.00006 1.85185 A18 1.91815 0.00001 0.00001 0.00001 0.00002 1.91817 A19 1.89556 0.00000 -0.00002 0.00001 -0.00000 1.89556 A20 1.86941 -0.00001 -0.00007 -0.00001 -0.00008 1.86932 A21 1.95455 0.00002 -0.00001 0.00008 0.00007 1.95462 A22 1.88941 -0.00000 -0.00006 0.00002 -0.00004 1.88937 A23 1.87332 -0.00001 0.00003 -0.00005 -0.00002 1.87330 A24 1.89660 -0.00000 -0.00000 0.00000 -0.00000 1.89660 A25 1.94218 -0.00001 0.00001 -0.00005 -0.00003 1.94215 A26 1.90666 0.00001 0.00003 -0.00000 0.00003 1.90669 A27 2.14609 -0.00003 -0.00004 -0.00007 -0.00010 2.14598 A28 2.10956 0.00002 0.00001 0.00006 0.00007 2.10963 A29 2.02753 0.00001 0.00003 0.00001 0.00004 2.02756 A30 1.92799 -0.00002 -0.00003 -0.00003 -0.00006 1.92792 A31 1.93235 0.00000 0.00001 -0.00001 0.00000 1.93235 A32 1.91806 0.00000 0.00003 -0.00000 0.00003 1.91809 A33 1.89922 0.00000 -0.00001 0.00001 0.00000 1.89922 A34 1.89570 0.00001 -0.00000 0.00003 0.00002 1.89572 A35 1.88967 -0.00000 -0.00000 0.00001 0.00000 1.88968 A36 1.97862 -0.00001 -0.00001 0.00000 -0.00001 1.97861 A37 2.10641 0.00002 -0.00004 0.00006 0.00002 2.10643 A38 2.19753 -0.00002 0.00005 -0.00005 0.00000 2.19753 A39 2.08120 0.00000 0.00001 -0.00002 -0.00001 2.08120 A40 2.04043 0.00001 0.00001 0.00003 0.00004 2.04047 A41 2.16155 -0.00001 -0.00002 -0.00001 -0.00003 2.16152 A42 2.13337 -0.00000 -0.00002 0.00000 -0.00002 2.13335 A43 2.05904 -0.00001 -0.00002 -0.00003 -0.00005 2.05899 A44 2.09075 0.00002 0.00004 0.00003 0.00007 2.09082 A45 1.99840 0.00000 -0.00003 0.00001 -0.00001 1.99839 A46 2.07684 0.00000 -0.00002 0.00001 -0.00001 2.07683 A47 2.20793 -0.00000 0.00005 -0.00002 0.00002 2.20796 A48 2.04647 -0.00000 -0.00002 0.00000 -0.00002 2.04645 A49 2.11163 0.00000 -0.00003 0.00003 -0.00001 2.11163 A50 2.12509 -0.00000 0.00005 -0.00003 0.00002 2.12511 A51 2.06753 0.00000 -0.00000 -0.00000 -0.00001 2.06752 A52 2.12085 0.00000 -0.00000 0.00001 0.00001 2.12086 A53 2.09481 -0.00000 0.00001 -0.00001 -0.00000 2.09481 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0.00015 0.00006 0.00021 -3.12132 D61 1.05659 0.00001 0.00018 0.00006 0.00024 1.05683 D62 -1.03011 0.00000 0.00015 0.00006 0.00022 -1.02989 D63 1.96324 0.00000 0.00033 -0.00038 -0.00005 1.96319 D64 -1.21866 0.00000 0.00023 0.00001 0.00023 -1.21843 D65 -2.12979 -0.00000 0.00033 -0.00037 -0.00004 -2.12983 D66 0.97150 -0.00000 0.00023 0.00001 0.00024 0.97174 D67 -0.07366 -0.00000 0.00027 -0.00035 -0.00008 -0.07374 D68 3.02763 -0.00000 0.00017 0.00003 0.00020 3.02783 D69 -0.00106 0.00000 -0.00001 0.00003 0.00002 -0.00104 D70 3.14154 -0.00000 -0.00003 -0.00002 -0.00005 3.14149 D71 3.13577 0.00000 0.00007 0.00004 0.00011 3.13587 D72 -0.00482 0.00000 0.00006 -0.00002 0.00004 -0.00478 D73 3.14129 0.00000 0.00004 0.00000 0.00004 3.14133 D74 0.00721 0.00000 0.00004 0.00003 0.00006 0.00728 D75 0.00435 -0.00000 -0.00004 -0.00000 -0.00005 0.00431 D76 -3.12973 -0.00000 -0.00004 0.00002 -0.00002 -3.12975 D77 -3.13872 -0.00000 -0.00004 -0.00003 -0.00008 -3.13880 D78 0.00304 -0.00000 -0.00004 -0.00004 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-0.00001 -0.00006 -3.14045 D115 3.14002 -0.00000 0.00001 -0.00000 0.00000 3.14002 D116 -0.00066 0.00000 -0.00002 -0.00000 -0.00003 -0.00068 D117 -0.00028 0.00000 0.00002 0.00001 0.00003 -0.00025 D118 -3.14119 -0.00000 -0.00003 -0.00000 -0.00004 -3.14122 D119 3.13897 0.00000 0.00013 0.00002 0.00014 3.13911 D120 -0.00194 0.00000 0.00008 -0.00000 0.00008 -0.00186 D121 0.00091 -0.00000 -0.00005 -0.00001 -0.00007 0.00084 D122 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D123 3.14158 -0.00000 -0.00002 -0.00001 -0.00004 3.14155 D124 -0.00070 0.00000 0.00003 0.00001 0.00003 -0.00067 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.010342 0.000006 NO RMS Displacement 0.001654 0.000004 NO Predicted change in Energy=-6.024256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762132 -1.784152 2.572724 2 9 0 -3.576378 -1.129816 1.747109 3 9 0 -7.051035 -1.125970 -1.413437 4 8 0 -0.882316 0.268093 -1.284027 5 7 0 -2.117039 2.064326 0.706828 6 7 0 1.550197 -1.022621 0.242051 7 7 0 -1.794836 2.768945 -0.414175 8 7 0 -3.442498 3.818320 0.727534 9 7 0 8.662774 1.008799 -1.653060 10 6 0 -1.572440 -0.219714 -0.148583 11 6 0 -0.893922 -1.578232 0.259014 12 6 0 -1.438228 0.809661 1.009808 13 6 0 -3.058203 -0.467613 -0.480889 14 6 0 -0.817657 -2.549604 -0.933375 15 6 0 0.478607 -1.404703 0.870394 16 6 0 -3.987067 -0.906075 0.468054 17 6 0 -3.548270 -0.264744 -1.777164 18 6 0 2.664367 -0.994467 1.064337 19 6 0 -5.327211 -1.134768 0.189598 20 6 0 -4.885814 -0.480384 -2.109063 21 6 0 -3.099807 2.706696 1.367651 22 6 0 2.424262 -1.376451 2.363068 23 6 0 -5.753253 -0.911986 -1.114183 24 6 0 3.958905 -0.571782 0.499483 25 6 0 -2.620851 3.805854 -0.354894 26 6 0 5.141376 -0.590889 1.262084 27 6 0 4.026614 -0.135029 -0.835875 28 6 0 6.350496 -0.185920 0.714820 29 6 0 5.231097 0.271886 -1.394401 30 6 0 6.404600 0.249953 -0.621454 31 6 0 7.649854 0.668294 -1.190595 32 1 0 -1.534750 -2.018701 1.027289 33 1 0 -0.379031 1.023113 1.166657 34 1 0 -1.867200 0.423472 1.933361 35 1 0 -0.167346 -2.147932 -1.711388 36 1 0 -1.810270 -2.720158 -1.357048 37 1 0 -0.415446 -3.511542 -0.604541 38 1 0 -1.068325 1.226165 -1.352254 39 1 0 -2.851223 0.064152 -2.538090 40 1 0 -6.007333 -1.472747 0.961657 41 1 0 -5.252615 -0.319888 -3.116215 42 1 0 -3.521405 2.339013 2.292331 43 1 0 3.113543 -1.438267 3.192003 44 1 0 -2.622740 4.573866 -1.115860 45 1 0 5.123746 -0.928402 2.292482 46 1 0 3.119407 -0.118403 -1.427445 47 1 0 7.254458 -0.206319 1.313411 48 1 0 5.269670 0.607482 -2.424955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464579 0.000000 3 F 8.795923 4.697054 0.000000 4 O 4.668024 4.289511 6.325603 0.000000 5 N 5.155772 3.662567 6.246425 2.952032 0.000000 6 N 2.575464 5.344012 8.759710 3.148329 4.816002 7 N 6.015842 4.800560 6.617894 2.800642 1.362700 8 N 7.243710 5.053860 6.484697 4.817159 2.198583 9 N 9.384986 12.881446 15.859964 9.580896 11.085467 10 C 3.911932 2.904772 5.695275 1.415436 2.499030 11 C 2.852749 3.100174 6.396224 2.406246 3.868434 12 C 3.743282 2.979408 6.412674 2.421572 1.458343 13 C 5.064858 2.381385 4.152805 2.433264 2.950792 14 C 3.921018 4.100163 6.411879 2.840167 5.066262 15 C 1.767002 4.157775 7.873315 3.048260 4.335699 16 C 5.268353 1.361877 3.602258 3.753389 3.518138 17 C 6.309492 3.629000 3.625379 2.763043 3.693670 18 C 2.552906 6.279441 10.027247 4.437097 5.687343 19 C 6.571232 2.343349 2.354011 4.888423 4.561462 20 C 7.451057 4.123888 2.364076 4.155587 4.697968 21 C 6.044377 3.884576 6.167332 4.230301 1.347278 22 C 1.724196 6.037210 10.203234 5.190307 5.933422 23 C 7.536856 3.601837 1.348918 5.014724 5.039501 24 C 3.998441 7.658228 11.188618 5.227210 6.626398 25 C 7.159867 5.449062 6.713413 4.049882 2.100952 26 C 4.724345 8.747852 12.493983 6.595862 7.748746 27 C 4.999500 8.091162 11.136869 4.945801 6.705339 28 C 6.102127 10.024938 13.601992 7.517652 8.761439 29 C 6.319575 9.455447 12.361437 6.114411 7.850039 30 C 6.795425 10.350544 13.548967 7.316999 8.813320 31 C 8.223003 11.742724 14.811657 8.542062 10.046955 32 H 2.778317 2.340193 6.097829 3.316214 4.136769 33 H 3.340662 3.898083 7.469343 2.613274 2.077556 34 H 3.492245 2.317041 6.361916 3.368341 2.063784 35 H 4.398850 4.961780 6.965512 2.555581 5.233754 36 H 4.789203 3.909490 5.478160 3.129867 5.219671 37 H 3.803364 4.603734 7.097627 3.868501 5.975400 38 H 5.274281 4.631093 6.428771 0.978343 2.458075 39 H 6.526331 4.507143 4.507732 2.343259 3.881909 40 H 6.965498 2.577611 2.617373 5.859984 5.264049 41 H 8.407454 5.207464 2.604521 4.775160 5.489260 42 H 5.952126 3.511846 6.180381 4.903451 2.135771 43 H 2.456069 6.851124 11.163613 6.238060 6.767809 44 H 8.092430 6.452752 7.224021 4.647262 3.142566 45 H 4.453597 8.719527 12.727850 7.091953 7.993728 46 H 4.932831 7.478922 10.220238 4.022901 6.061336 47 H 6.798950 10.878784 14.592072 8.554463 9.661714 48 H 7.142451 9.933623 12.483100 6.266086 8.154380 6 7 8 9 10 6 N 0.000000 7 N 5.098613 0.000000 8 N 6.971184 2.262626 0.000000 9 N 7.635893 10.676823 12.652994 0.000000 10 C 3.247787 3.008668 4.535461 10.417884 0.000000 11 C 2.506533 4.490298 5.986445 10.083609 1.572289 12 C 3.588509 2.448201 3.626128 10.448003 1.555472 13 C 4.697661 3.475033 4.469584 11.871607 1.542521 14 C 3.052873 5.432441 7.085115 10.151785 2.571767 15 C 1.299657 4.923210 6.532644 8.897944 2.578625 16 C 5.543099 4.369208 4.762750 12.968590 2.584909 17 C 5.535880 3.759726 4.791253 12.277903 2.560899 18 C 1.385035 6.019448 7.782683 6.883183 4.474589 19 C 6.878523 5.299169 5.326781 14.272699 3.879432 20 C 6.873427 4.794260 5.348672 13.637810 3.858741 21 C 6.066079 2.209463 1.327740 12.262376 3.632587 22 C 2.321185 6.534384 8.004967 7.793442 4.860048 23 C 7.429131 5.450535 5.577392 14.553406 4.346357 24 C 2.464022 6.715711 8.608471 5.409072 5.580298 25 C 6.408444 1.327025 1.359010 11.697391 4.164964 26 C 3.758115 7.887291 9.664872 4.843274 6.870450 27 C 2.842954 6.519216 8.594234 4.844596 5.641716 28 C 4.895554 8.737980 10.580020 3.518642 7.969913 29 C 4.231164 7.520630 9.607864 3.519425 6.934108 30 C 5.092181 8.580153 10.560225 2.596037 8.004833 31 C 6.489798 9.706581 11.689403 1.164399 9.323361 32 H 3.335516 5.006697 6.148184 10.969937 2.149523 33 H 2.960042 2.747992 4.170232 9.471285 2.167648 34 H 4.078028 3.319248 3.931994 11.139361 2.198877 35 H 2.834113 5.339210 7.229877 9.377599 2.852135 36 H 4.090413 5.569515 7.054171 11.121033 2.787323 37 H 3.282559 6.432999 8.041414 10.195438 3.518901 38 H 3.802039 1.946274 4.084297 9.738173 1.947696 39 H 5.318154 3.597621 5.010756 11.586534 2.724997 40 H 7.605045 6.134330 5.884605 15.106517 4.740359 41 H 7.619057 5.366391 5.930910 14.055045 4.728696 42 H 6.420699 3.238991 2.154801 12.875939 4.037772 43 H 3.364377 7.402522 8.757111 7.762521 5.882416 44 H 7.111821 2.106069 2.154288 11.847410 5.001716 45 H 4.121092 8.298382 9.917710 5.643116 7.162398 46 H 2.463178 5.789065 7.949863 5.661308 4.864070 47 H 5.861122 9.681243 11.444031 3.501402 8.947163 48 H 4.858460 7.656526 9.805587 3.502861 7.258139 11 12 13 14 15 11 C 0.000000 12 C 2.561639 0.000000 13 C 2.542645 2.545177 0.000000 14 C 1.539861 3.930106 3.091840 0.000000 15 C 1.512525 2.932081 3.900401 2.498936 0.000000 16 C 3.172229 3.119908 1.398403 3.835407 4.511402 17 C 3.593999 3.657025 1.400589 3.659072 4.952252 18 C 3.694691 4.482090 5.950890 4.305089 2.232365 19 C 4.455955 4.424674 2.458261 4.857871 5.851826 20 C 4.769514 4.824668 2.447709 4.713154 6.205525 21 C 4.945262 2.547084 3.673563 6.175081 5.473199 22 C 3.934222 4.639960 6.242716 4.769997 2.452437 23 C 5.093393 5.108312 2.803895 5.203325 6.558765 24 C 4.961924 5.594449 7.086027 5.364737 3.597751 25 C 5.687490 3.498311 4.297635 6.631590 6.185295 26 C 6.197242 6.731743 8.383689 6.645802 4.749435 27 C 5.243404 5.844954 7.101497 5.413561 4.136640 28 C 7.391067 7.857634 9.488555 7.725669 5.999059 29 C 6.608523 7.109804 8.372207 6.690350 5.525071 30 C 7.575348 8.030207 9.491011 7.752148 6.330947 31 C 8.952337 9.351737 10.791498 9.061996 7.744145 32 H 1.093124 2.830062 2.646013 2.154132 2.110737 33 H 2.802842 1.091816 3.480608 4.167354 2.591834 34 H 2.785233 1.089086 2.835687 4.261325 3.158311 35 H 2.175994 4.215140 3.562955 1.090664 2.763194 36 H 2.180675 4.266150 2.720101 1.092642 3.454110 37 H 2.170795 4.724934 4.032983 1.093266 2.722781 38 H 3.239018 2.426858 2.754591 3.807193 3.775530 39 H 3.788436 3.891005 2.134875 3.679976 4.986288 40 H 5.162539 5.107683 3.433454 5.628810 6.486938 41 H 5.654539 5.731448 3.432523 5.422663 7.065181 42 H 5.136424 2.885032 3.972714 6.450892 5.660159 43 H 4.968077 5.525737 7.247258 5.805872 3.511963 44 H 6.536620 4.482273 5.099934 7.350881 7.021884 45 H 6.385108 6.908373 8.651485 6.952318 4.881241 46 H 4.591519 5.251051 6.259455 4.653527 3.729405 47 H 8.330065 8.757121 10.470852 8.700464 6.895255 48 H 7.069009 7.538857 8.619088 7.017659 6.153251 16 17 18 19 20 16 C 0.000000 17 C 2.375889 0.000000 18 C 6.678692 6.870478 0.000000 19 C 1.387741 2.791008 8.040533 0.000000 20 C 2.762334 1.394878 8.206094 2.430409 0.000000 21 C 3.827352 4.349762 6.856844 4.594125 5.043296 22 C 6.702050 7.351772 1.374869 8.054050 8.616270 23 C 2.371271 2.391739 8.695348 1.389600 1.388710 24 C 7.953063 7.850801 1.474297 9.308326 9.221818 25 C 4.974541 4.410524 7.279480 5.659558 5.155482 26 C 9.168331 9.211587 2.517450 10.537426 10.579290 27 C 8.155601 7.634246 2.491016 9.462829 9.009532 28 C 10.365554 10.207926 3.789915 11.727958 11.589465 29 C 9.477915 8.804077 3.773215 10.768733 10.169983 30 C 10.512381 10.032955 4.287169 11.841058 11.411390 31 C 11.859497 11.252226 5.718792 13.174224 12.621649 32 H 2.750371 3.872413 4.322384 3.983193 4.840739 33 H 4.150631 4.513173 3.652858 5.485944 5.770783 34 H 2.899768 4.131298 4.827095 4.176182 5.125444 35 H 4.569731 3.870577 4.129616 5.591463 5.020240 36 H 3.370510 3.037466 5.372474 4.156254 3.878284 37 H 4.549219 4.661687 4.313475 5.514086 5.606754 38 H 4.047100 2.924634 4.970322 5.107780 4.249505 39 H 3.356841 1.083077 6.672323 3.874042 2.149452 40 H 2.155513 3.873939 8.685486 1.082992 3.416418 41 H 3.846064 2.168154 8.978345 3.405582 1.083816 42 H 3.751723 4.831259 7.133290 4.444050 5.402118 43 H 7.623764 8.393421 2.219387 8.963977 9.644094 44 H 5.865145 4.970521 7.982048 6.450340 5.626136 45 H 9.291714 9.602412 2.749773 10.662421 10.943748 46 H 7.396980 6.678445 2.680210 8.659860 8.042338 47 H 11.294962 11.236280 4.663920 12.665835 12.616444 48 H 9.815677 8.884619 4.639936 11.052837 10.218468 21 22 23 24 25 21 C 0.000000 22 C 6.941058 0.000000 23 C 5.127879 8.898245 0.000000 24 C 7.831191 2.544714 9.851176 0.000000 25 C 2.098739 7.726369 5.713709 7.949016 0.000000 26 C 8.877066 3.035125 11.155388 1.407182 9.066319 27 C 7.982281 3.787070 9.814628 1.406599 7.742784 28 C 9.904627 4.421470 12.262673 2.432070 9.877430 29 C 9.108303 4.971309 11.051517 2.432498 8.673096 30 C 10.016280 5.234086 12.223186 2.813036 9.704342 31 C 11.236321 6.642011 13.496162 4.244674 10.771725 32 H 4.989451 4.227359 4.858651 5.705471 6.084035 33 H 3.205849 3.879145 6.150537 4.669743 3.883879 34 H 2.655647 4.673437 5.115895 6.081943 4.152663 35 H 6.453466 4.890072 5.752093 4.939448 6.580830 36 H 6.207868 5.794486 4.344604 6.430055 6.652081 37 H 7.054205 4.629175 5.958993 5.384794 7.646595 38 H 3.703616 5.724980 5.155281 5.651069 3.171729 39 H 4.722250 7.343530 3.376704 7.483924 4.338173 40 H 5.107474 8.547808 2.165208 10.017547 6.408213 41 H 5.822357 9.490696 2.146939 9.898931 5.618969 42 H 1.080727 7.011464 5.210997 8.224480 3.157597 43 H 7.688608 1.079843 9.871184 2.952134 8.541929 44 H 3.143524 8.542918 6.316225 8.509118 1.081165 45 H 9.038588 2.737325 11.398015 2.167689 9.455187 46 H 7.380540 4.053875 8.913585 2.150201 7.035675 47 H 10.756365 5.079545 13.251102 3.414192 10.788999 48 H 9.425428 5.912487 11.204094 3.414836 8.762138 26 27 28 29 30 26 C 0.000000 27 C 2.419077 0.000000 28 C 1.387612 2.794221 0.000000 29 C 2.794520 1.388636 2.431348 0.000000 30 C 2.418773 2.418471 1.406607 1.405360 0.000000 31 C 3.727417 3.728139 2.459395 2.459484 1.431638 32 H 6.831137 6.160225 8.101470 7.542417 8.420119 33 H 5.752304 4.976057 6.852186 6.212640 7.057816 34 H 7.113345 6.535873 8.329869 7.841096 8.659091 35 H 6.280800 4.733667 7.226219 5.924457 7.080133 36 H 7.727808 6.404977 8.792786 7.650789 8.766227 37 H 6.549257 5.584465 7.653655 6.842635 7.788591 38 H 6.978311 5.298858 7.829794 6.371432 7.571767 39 H 8.874235 7.088149 9.762971 8.165481 9.454009 40 H 11.187566 10.281085 12.427098 11.614520 12.630519 41 H 11.281755 9.557103 12.219941 10.640633 11.934790 42 H 9.202690 8.536929 10.311074 9.719635 10.553667 43 H 2.924849 4.330812 4.264114 5.333269 5.312588 44 H 9.623451 8.152668 10.321140 8.959206 10.021653 45 H 1.084410 3.408776 2.131949 3.878829 3.394131 46 H 3.397818 1.083170 3.877344 2.147709 3.402617 47 H 2.148405 3.878593 1.084377 3.413929 2.161978 48 H 3.879021 2.149810 3.414068 1.084506 2.160673 31 32 33 34 35 31 C 0.000000 32 H 9.823232 0.000000 33 H 8.375292 3.256953 0.000000 34 H 10.019648 2.625965 1.778216 0.000000 35 H 8.325321 3.063796 4.287596 4.773448 0.000000 36 H 10.050037 2.500603 4.735990 4.551091 1.775443 37 H 9.102942 2.478767 4.868425 4.902332 1.773723 38 H 8.737505 4.050793 2.619402 3.475310 3.510736 39 H 10.604403 4.333971 4.555929 4.592525 3.574906 40 H 13.990532 4.506259 6.160286 4.656239 6.458056 41 H 13.082746 5.820405 6.625592 6.124691 5.583480 42 H 11.820283 4.953463 3.587931 2.556277 6.885648 43 H 6.650028 5.160379 4.728477 5.464252 5.942314 44 H 10.990235 7.017033 4.780372 5.205225 7.180960 45 H 4.589388 6.864767 5.946129 7.129506 6.746398 46 H 4.604339 5.594464 4.502387 6.037788 3.873287 47 H 2.681666 8.978683 7.733252 9.164366 8.246359 48 H 2.681906 8.069383 6.706731 8.364429 6.136988 36 37 38 39 40 36 H 0.000000 37 H 1.771465 0.000000 38 H 4.015465 4.840577 0.000000 39 H 3.198566 4.738904 2.436228 0.000000 40 H 4.954570 6.154580 6.085401 4.956946 0.000000 41 H 4.550352 6.316119 4.796887 2.499680 4.304384 42 H 6.468474 7.229650 4.532001 5.381181 4.741313 43 H 6.825030 5.582650 6.725881 8.406525 9.389675 44 H 7.343096 8.396869 3.698540 4.734181 7.234161 45 H 8.038037 6.763727 7.501200 9.376552 11.223561 46 H 5.574567 4.968475 4.398933 6.075795 9.530972 47 H 9.778549 8.569158 8.855873 10.818133 13.326765 48 H 7.895515 7.252641 6.457835 8.139835 11.956892 41 42 43 44 45 41 H 0.000000 42 H 6.270504 0.000000 43 H 10.537409 7.687638 0.000000 44 H 5.904786 4.173480 9.359934 0.000000 45 H 11.717217 9.242004 2.260535 10.094543 0.000000 46 H 8.543026 7.998500 4.804308 7.422044 4.302479 47 H 13.268812 11.115584 4.711048 11.238797 2.453551 48 H 10.585666 10.125906 6.354855 8.929505 4.963309 46 47 48 46 H 0.000000 47 H 4.961720 0.000000 48 H 2.479025 4.310109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690707 0.0621442 0.0589600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6597058001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000009 -0.000077 0.000082 Rot= 1.000000 -0.000047 -0.000009 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1352 327. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2839 2545. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203856 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 -0.000012046 -0.000002578 -0.000041706 2 9 -0.000004026 -0.000000296 -0.000002500 3 9 0.000003932 -0.000000104 0.000004038 4 8 0.000010952 -0.000000169 -0.000006132 5 7 0.000008932 0.000006121 0.000018976 6 7 0.000024941 -0.000005470 -0.000000896 7 7 0.000012522 -0.000004052 -0.000024113 8 7 0.000019524 -0.000009441 0.000002194 9 7 -0.000013311 -0.000002584 0.000007235 10 6 -0.000012193 -0.000008306 0.000026919 11 6 -0.000000057 0.000006164 -0.000015869 12 6 0.000004613 0.000005140 -0.000004974 13 6 0.000001758 0.000010403 -0.000054374 14 6 0.000003862 -0.000008185 -0.000019620 15 6 -0.000007574 -0.000008031 0.000062669 16 6 -0.000024371 -0.000012380 0.000030111 17 6 0.000008224 0.000002101 0.000012662 18 6 -0.000032506 -0.000001948 -0.000015205 19 6 0.000019460 0.000000101 0.000015646 20 6 -0.000019284 -0.000004986 0.000010798 21 6 -0.000015008 -0.000003140 -0.000011259 22 6 0.000017104 0.000001709 0.000012868 23 6 0.000004920 0.000009679 -0.000028056 24 6 0.000018948 0.000001076 0.000002719 25 6 -0.000025499 -0.000001012 0.000033954 26 6 0.000011327 0.000004102 -0.000007390 27 6 -0.000002343 0.000008525 -0.000023773 28 6 -0.000020581 -0.000008536 0.000010493 29 6 0.000000109 -0.000003430 0.000016379 30 6 -0.000000729 0.000004688 -0.000011732 31 6 0.000012529 0.000009452 -0.000008975 32 1 0.000009082 -0.000003295 0.000000726 33 1 0.000000154 -0.000000103 0.000000345 34 1 -0.000004908 -0.000001217 -0.000001143 35 1 -0.000002054 0.000004328 0.000003572 36 1 0.000000490 0.000001781 -0.000001803 37 1 -0.000002777 0.000001772 -0.000003279 38 1 -0.000003034 0.000008323 0.000001770 39 1 0.000005846 0.000002685 0.000004277 40 1 -0.000003401 -0.000003217 -0.000002589 41 1 -0.000002393 0.000003038 -0.000000116 42 1 -0.000001271 0.000001505 0.000006088 43 1 0.000005706 -0.000001849 -0.000004526 44 1 0.000001298 -0.000000760 0.000004863 45 1 -0.000002362 -0.000004142 0.000003438 46 1 0.000002245 0.000001422 0.000002635 47 1 0.000004375 -0.000000188 0.000000558 48 1 -0.000001124 0.000005306 -0.000005903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062669 RMS 0.000013082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032426 RMS 0.000006158 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.87D-08 DEPred=-6.02D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 6.76D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00242 0.00352 0.00379 0.00627 Eigenvalues --- 0.00737 0.00959 0.01238 0.01378 0.01466 Eigenvalues --- 0.01655 0.01739 0.01829 0.01952 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02396 0.02406 0.02444 0.02898 0.03481 Eigenvalues --- 0.03762 0.04828 0.04974 0.05233 0.05512 Eigenvalues --- 0.05620 0.05633 0.05814 0.05882 0.06507 Eigenvalues --- 0.07145 0.08098 0.08173 0.09390 0.12871 Eigenvalues --- 0.14746 0.15905 0.15981 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16032 0.16094 0.16141 0.16264 0.17189 Eigenvalues --- 0.17824 0.19042 0.19265 0.21935 0.22137 Eigenvalues --- 0.22495 0.22843 0.23546 0.23617 0.24038 Eigenvalues --- 0.24271 0.24714 0.24772 0.24990 0.25009 Eigenvalues --- 0.25065 0.25394 0.25729 0.25782 0.26103 Eigenvalues --- 0.26617 0.27193 0.27893 0.28561 0.30386 Eigenvalues --- 0.31169 0.31973 0.32988 0.33607 0.34429 Eigenvalues --- 0.34522 0.34626 0.34670 0.34804 0.35083 Eigenvalues --- 0.35356 0.35436 0.35470 0.35513 0.35538 Eigenvalues --- 0.35624 0.35637 0.35858 0.35903 0.36122 Eigenvalues --- 0.36358 0.40581 0.40761 0.41125 0.41662 Eigenvalues --- 0.41968 0.42466 0.43627 0.44742 0.45412 Eigenvalues --- 0.45778 0.46158 0.46597 0.46996 0.47084 Eigenvalues --- 0.47477 0.47891 0.48443 0.50825 0.51220 Eigenvalues --- 0.51361 0.53410 0.53874 0.55361 0.60318 Eigenvalues --- 0.62042 0.66220 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.23118073D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.97619 0.50846 -0.70537 0.22072 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043586 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33915 -0.00003 -0.00001 -0.00012 -0.00013 3.33902 R2 3.25826 0.00001 0.00000 0.00004 0.00004 3.25830 R3 2.57357 -0.00000 -0.00000 -0.00001 -0.00001 2.57356 R4 2.54909 -0.00000 0.00001 0.00000 0.00001 2.54910 R5 2.67479 0.00001 0.00001 0.00004 0.00004 2.67483 R6 1.84880 0.00001 -0.00000 0.00001 0.00001 1.84881 R7 2.57513 0.00001 0.00002 0.00002 0.00004 2.57517 R8 2.75587 -0.00001 -0.00001 0.00000 -0.00001 2.75586 R9 2.54599 0.00000 -0.00001 -0.00000 -0.00001 2.54597 R10 2.45600 0.00001 -0.00001 0.00002 0.00002 2.45602 R11 2.61734 -0.00002 -0.00001 -0.00004 -0.00005 2.61729 R12 2.50771 0.00001 0.00000 0.00001 0.00001 2.50773 R13 2.50906 -0.00002 0.00000 -0.00002 -0.00002 2.50905 R14 2.56816 -0.00002 -0.00001 -0.00003 -0.00004 2.56812 R15 2.20039 -0.00002 -0.00001 -0.00001 -0.00002 2.20038 R16 2.97120 0.00001 0.00000 -0.00001 -0.00000 2.97119 R17 2.93942 -0.00000 -0.00001 0.00000 -0.00001 2.93941 R18 2.91494 0.00001 -0.00001 0.00002 0.00001 2.91495 R19 2.90992 0.00001 0.00000 0.00002 0.00003 2.90994 R20 2.85826 0.00001 0.00001 0.00002 0.00003 2.85829 R21 2.06571 -0.00000 0.00000 0.00000 0.00001 2.06571 R22 2.06323 0.00000 -0.00000 0.00000 -0.00000 2.06323 R23 2.05807 -0.00000 0.00000 0.00000 0.00001 2.05808 R24 2.64260 0.00003 0.00001 0.00005 0.00006 2.64266 R25 2.64673 -0.00002 -0.00001 -0.00004 -0.00005 2.64668 R26 2.06106 -0.00000 -0.00000 -0.00001 -0.00002 2.06104 R27 2.06479 -0.00000 0.00000 0.00000 0.00000 2.06480 R28 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R29 2.62245 -0.00001 0.00000 -0.00002 -0.00002 2.62243 R30 2.63594 0.00001 0.00000 0.00002 0.00003 2.63596 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59813 0.00000 0.00000 0.00001 0.00001 2.59814 R33 2.78602 0.00001 -0.00000 0.00002 0.00002 2.78604 R34 2.62596 0.00001 -0.00001 0.00002 0.00002 2.62598 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62428 -0.00002 -0.00001 -0.00003 -0.00004 2.62424 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04811 R38 2.04228 0.00000 0.00000 0.00000 0.00001 2.04229 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.65919 -0.00000 -0.00000 -0.00001 -0.00001 2.65918 R41 2.65809 0.00001 -0.00000 0.00001 0.00001 2.65809 R42 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.62221 -0.00002 -0.00001 -0.00002 -0.00003 2.62218 R44 2.04924 0.00001 0.00001 0.00001 0.00002 2.04926 R45 2.62414 -0.00001 0.00000 -0.00000 -0.00000 2.62414 R46 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R47 2.65810 0.00001 -0.00000 0.00001 0.00001 2.65811 R48 2.04918 0.00000 0.00000 0.00001 0.00001 2.04919 R49 2.65574 -0.00000 -0.00000 -0.00001 -0.00002 2.65573 R50 2.04942 0.00001 0.00000 0.00001 0.00001 2.04943 R51 2.70540 0.00000 0.00001 0.00001 0.00001 2.70542 A1 1.55755 0.00000 0.00000 0.00003 0.00003 1.55758 A2 1.87626 -0.00000 0.00002 -0.00002 -0.00000 1.87626 A3 2.10100 0.00000 -0.00002 0.00002 -0.00001 2.10099 A4 1.90649 0.00000 -0.00000 0.00002 0.00002 1.90651 A5 2.27553 -0.00001 0.00002 -0.00003 -0.00002 2.27552 A6 1.96299 0.00000 0.00001 0.00000 0.00001 1.96300 A7 1.79272 -0.00002 0.00000 -0.00005 -0.00004 1.79268 A8 1.79288 0.00000 0.00002 -0.00000 0.00001 1.79290 A9 1.87059 -0.00000 0.00001 -0.00004 -0.00003 1.87056 A10 1.90420 -0.00000 -0.00004 -0.00003 -0.00006 1.90414 A11 1.93072 0.00000 -0.00003 -0.00000 -0.00003 1.93069 A12 1.91931 0.00001 0.00004 0.00004 0.00007 1.91939 A13 1.90992 0.00000 0.00003 0.00001 0.00004 1.90996 A14 1.92826 -0.00000 -0.00001 0.00002 0.00001 1.92827 A15 1.94516 -0.00001 -0.00001 -0.00002 -0.00004 1.94513 A16 1.97933 0.00001 0.00003 0.00001 0.00004 1.97937 A17 1.85185 0.00000 0.00002 0.00003 0.00005 1.85190 A18 1.91817 0.00000 -0.00000 0.00001 0.00001 1.91818 A19 1.89556 0.00000 -0.00001 0.00001 0.00000 1.89556 A20 1.86932 -0.00001 -0.00002 -0.00004 -0.00006 1.86926 A21 1.95462 -0.00000 -0.00003 0.00003 0.00000 1.95462 A22 1.88937 0.00000 -0.00002 0.00003 0.00000 1.88937 A23 1.87330 -0.00000 0.00002 -0.00006 -0.00004 1.87327 A24 1.89660 0.00000 -0.00000 0.00001 0.00001 1.89661 A25 1.94215 0.00000 0.00002 -0.00002 -0.00001 1.94214 A26 1.90669 0.00000 0.00002 0.00002 0.00004 1.90673 A27 2.14598 -0.00000 -0.00001 -0.00004 -0.00005 2.14593 A28 2.10963 -0.00000 -0.00000 0.00002 0.00002 2.10965 A29 2.02756 0.00000 0.00001 0.00002 0.00003 2.02760 A30 1.92792 -0.00001 -0.00001 -0.00004 -0.00005 1.92787 A31 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93235 A32 1.91809 0.00000 0.00001 0.00000 0.00001 1.91810 A33 1.89922 0.00000 -0.00000 0.00001 0.00001 1.89924 A34 1.89572 0.00000 0.00000 0.00002 0.00003 1.89575 A35 1.88968 -0.00000 0.00000 0.00000 0.00000 1.88968 A36 1.97861 0.00000 -0.00000 0.00000 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2.14363 0.00000 0.00002 0.00003 0.00004 2.14367 A56 2.21012 -0.00000 -0.00001 -0.00003 -0.00003 2.21008 A57 1.92720 -0.00001 -0.00000 -0.00004 -0.00005 1.92716 A58 2.10419 0.00001 0.00001 0.00005 0.00005 2.10425 A59 2.25179 -0.00000 -0.00000 -0.00001 -0.00001 2.25178 A60 2.06881 -0.00001 -0.00000 -0.00003 -0.00003 2.06878 A61 2.08441 0.00000 -0.00001 0.00001 0.00000 2.08441 A62 2.12996 0.00001 0.00001 0.00002 0.00003 2.12999 A63 2.12507 -0.00001 0.00000 -0.00002 -0.00002 2.12505 A64 2.08865 0.00001 0.00000 0.00001 0.00001 2.08866 A65 2.06946 0.00001 -0.00000 0.00001 0.00001 2.06947 A66 2.00323 0.00001 -0.00001 0.00003 0.00002 2.00325 A67 2.12316 -0.00001 0.00001 -0.00003 -0.00002 2.12314 A68 2.15679 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A70 2.10077 -0.00000 0.00000 -0.00002 -0.00001 2.10075 A71 2.07116 0.00000 -0.00000 0.00002 0.00002 2.07118 A72 2.11132 -0.00001 -0.00000 -0.00002 -0.00002 2.11129 A73 2.07480 0.00000 0.00000 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1.40570 -0.00000 0.00018 -0.00016 0.00002 1.40572 D8 3.12228 -0.00000 -0.00019 -0.00007 -0.00026 3.12202 D9 -0.00202 0.00000 0.00005 0.00010 0.00015 -0.00187 D10 -0.98926 0.00000 -0.00007 0.00011 0.00004 -0.98921 D11 1.10129 0.00000 -0.00011 0.00016 0.00005 1.10135 D12 -3.12575 0.00000 -0.00009 0.00016 0.00008 -3.12567 D13 2.13091 -0.00000 -0.00037 -0.00009 -0.00046 2.13045 D14 -2.06173 -0.00000 -0.00041 -0.00005 -0.00045 -2.06218 D15 -0.00558 -0.00000 -0.00039 -0.00004 -0.00043 -0.00601 D16 -0.00273 -0.00001 0.00005 -0.00030 -0.00025 -0.00298 D17 -3.13840 0.00000 -0.00001 0.00002 0.00001 -3.13839 D18 -3.12474 -0.00000 0.00033 -0.00011 0.00021 -3.12453 D19 0.02277 0.00000 0.00026 0.00021 0.00047 0.02324 D20 -0.00770 -0.00000 -0.00008 -0.00008 -0.00016 -0.00786 D21 -3.11180 -0.00000 -0.00002 0.00000 -0.00002 -3.11181 D22 0.00511 0.00000 0.00003 0.00003 0.00006 0.00517 D23 -3.13445 0.00000 0.00001 0.00000 0.00001 -3.13444 D24 0.00623 -0.00000 -0.00015 0.00014 -0.00001 0.00622 D25 -3.13979 -0.00000 0.00001 -0.00010 -0.00009 -3.13988 D26 0.00607 0.00000 -0.00013 0.00036 0.00023 0.00630 D27 3.14147 -0.00000 -0.00007 0.00002 -0.00005 3.14142 D28 -0.00783 -0.00000 0.00018 -0.00031 -0.00014 -0.00797 D29 3.13828 -0.00000 0.00002 -0.00007 -0.00005 3.13823 D30 -0.92395 -0.00000 -0.00002 -0.00003 -0.00005 -0.92399 D31 1.25170 -0.00000 -0.00001 -0.00003 -0.00004 1.25167 D32 -2.98432 -0.00000 -0.00001 -0.00005 -0.00006 -2.98438 D33 -2.99172 0.00000 -0.00000 0.00001 0.00001 -2.99171 D34 -0.81607 0.00000 0.00000 0.00001 0.00002 -0.81605 D35 1.23109 0.00000 0.00000 -0.00001 -0.00001 1.23108 D36 1.17038 -0.00000 -0.00003 -0.00005 -0.00008 1.17030 D37 -2.93715 -0.00000 -0.00003 -0.00004 -0.00007 -2.93722 D38 -0.88999 -0.00000 -0.00003 -0.00007 -0.00009 -0.89009 D39 1.14893 0.00000 -0.00003 0.00009 0.00006 1.14899 D40 -0.93738 0.00000 0.00002 0.00004 0.00005 -0.93732 D41 -3.03748 -0.00000 -0.00001 0.00002 0.00001 -3.03746 D42 -3.08730 0.00000 -0.00002 0.00004 0.00003 -3.08727 D43 1.10958 -0.00000 0.00003 -0.00001 0.00002 1.10960 D44 -0.99052 -0.00000 0.00000 -0.00003 -0.00002 -0.99055 D45 -0.97721 0.00001 0.00003 0.00010 0.00013 -0.97707 D46 -3.06352 0.00001 0.00009 0.00004 0.00013 -3.06339 D47 1.11957 0.00000 0.00006 0.00003 0.00008 1.11965 D48 -3.10104 0.00000 0.00001 0.00007 0.00008 -3.10096 D49 0.04544 0.00000 -0.00002 0.00002 0.00000 0.04544 D50 1.12506 0.00001 -0.00000 0.00012 0.00012 1.12518 D51 -2.01164 0.00001 -0.00003 0.00007 0.00004 -2.01160 D52 -0.99062 -0.00000 -0.00006 0.00005 -0.00001 -0.99063 D53 2.15587 -0.00000 -0.00009 -0.00000 -0.00009 2.15578 D54 1.12796 0.00000 0.00005 0.00012 0.00017 1.12813 D55 -0.97707 0.00000 0.00006 0.00014 0.00019 -0.97688 D56 -3.06379 0.00000 0.00005 0.00013 0.00018 -3.06361 D57 -1.08158 -0.00000 0.00003 0.00012 0.00014 -1.08144 D58 3.09657 -0.00000 0.00004 0.00013 0.00016 3.09674 D59 1.00985 -0.00000 0.00003 0.00012 0.00015 1.01001 D60 -3.12132 0.00000 0.00006 0.00015 0.00021 -3.12111 D61 1.05683 0.00000 0.00007 0.00016 0.00023 1.05707 D62 -1.02989 0.00000 0.00006 0.00016 0.00022 -1.02967 D63 1.96319 0.00000 0.00010 -0.00012 -0.00002 1.96318 D64 -1.21843 0.00000 0.00004 -0.00021 -0.00017 -1.21860 D65 -2.12983 -0.00000 0.00010 -0.00013 -0.00003 -2.12986 D66 0.97174 -0.00000 0.00004 -0.00023 -0.00019 0.97155 D67 -0.07374 -0.00000 0.00008 -0.00013 -0.00006 -0.07380 D68 3.02783 -0.00000 0.00001 -0.00023 -0.00022 3.02761 D69 -0.00104 0.00000 -0.00000 -0.00001 -0.00001 -0.00106 D70 3.14149 -0.00000 -0.00001 -0.00003 -0.00004 3.14145 D71 3.13587 0.00000 0.00002 0.00004 0.00006 3.13593 D72 -0.00478 0.00000 0.00002 0.00002 0.00003 -0.00475 D73 3.14133 0.00000 0.00001 0.00003 0.00004 3.14137 D74 0.00728 0.00000 0.00002 0.00003 0.00005 0.00732 D75 0.00431 -0.00000 -0.00001 -0.00002 -0.00003 0.00428 D76 -3.12975 -0.00000 -0.00001 -0.00002 -0.00002 -3.12977 D77 -3.13880 -0.00000 -0.00001 -0.00003 -0.00004 -3.13884 D78 0.00297 -0.00000 -0.00001 -0.00004 -0.00005 0.00292 D79 0.00188 -0.00000 -0.00001 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-0.00000 -0.00000 3.14100 D98 -0.00212 0.00000 0.00001 0.00000 0.00001 -0.00211 D99 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D100 3.13822 0.00000 0.00001 0.00001 0.00002 3.13824 D101 -3.13849 -0.00000 -0.00003 0.00001 -0.00002 -3.13851 D102 0.00766 -0.00000 -0.00007 0.00001 -0.00006 0.00760 D103 0.00249 -0.00000 -0.00003 -0.00000 -0.00004 0.00246 D104 -3.13454 -0.00000 -0.00007 -0.00000 -0.00007 -3.13461 D105 3.13910 0.00000 0.00002 -0.00001 0.00002 3.13911 D106 -0.00069 -0.00000 0.00002 -0.00001 0.00001 -0.00068 D107 -0.00190 0.00000 0.00002 0.00000 0.00003 -0.00187 D108 3.14150 -0.00000 0.00002 0.00000 0.00002 3.14152 D109 -0.00144 0.00000 0.00002 0.00001 0.00002 -0.00141 D110 -3.14079 -0.00000 -0.00000 -0.00000 -0.00001 -3.14080 D111 3.13567 0.00000 0.00005 0.00000 0.00006 3.13573 D112 -0.00368 -0.00000 0.00003 -0.00001 0.00003 -0.00365 D113 0.00025 -0.00000 -0.00000 -0.00001 -0.00001 0.00025 D114 -3.14045 0.00000 -0.00001 0.00000 -0.00001 -3.14046 D115 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D116 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D117 -0.00025 -0.00000 0.00001 -0.00001 -0.00000 -0.00026 D118 -3.14122 -0.00000 -0.00000 -0.00001 -0.00001 -3.14124 D119 3.13911 0.00000 0.00003 0.00000 0.00003 3.13914 D120 -0.00186 0.00000 0.00002 -0.00000 0.00001 -0.00185 D121 0.00084 0.00000 -0.00001 0.00001 -0.00001 0.00083 D122 -3.14138 0.00000 -0.00000 0.00001 0.00001 -3.14137 D123 3.14155 0.00000 -0.00001 0.00000 -0.00000 3.14154 D124 -0.00067 0.00000 0.00000 0.00000 0.00001 -0.00066 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002572 0.000006 NO RMS Displacement 0.000436 0.000004 NO Predicted change in Energy=-2.498654D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762286 -1.784255 2.572697 2 9 0 -3.576461 -1.129813 1.747102 3 9 0 -7.050921 -1.125735 -1.413652 4 8 0 -0.882234 0.268351 -1.283773 5 7 0 -2.117238 2.064334 0.707096 6 7 0 1.550296 -1.022647 0.242089 7 7 0 -1.795124 2.769009 -0.413925 8 7 0 -3.443219 3.817907 0.727605 9 7 0 8.662942 1.008351 -1.653284 10 6 0 -1.572418 -0.219612 -0.148403 11 6 0 -0.893834 -1.578139 0.259052 12 6 0 -1.438309 0.809725 1.010025 13 6 0 -3.058148 -0.467509 -0.480867 14 6 0 -0.817541 -2.549354 -0.933483 15 6 0 0.478697 -1.404661 0.870481 16 6 0 -3.987073 -0.906025 0.468038 17 6 0 -3.548125 -0.264515 -1.777130 18 6 0 2.664471 -0.994475 1.064327 19 6 0 -5.327194 -1.134676 0.189474 20 6 0 -4.885669 -0.480116 -2.109120 21 6 0 -3.100389 2.706327 1.367701 22 6 0 2.424415 -1.376445 2.363078 23 6 0 -5.753143 -0.911785 -1.114328 24 6 0 3.959018 -0.571852 0.499415 25 6 0 -2.621476 3.805663 -0.354725 26 6 0 5.141375 -0.590359 1.262196 27 6 0 4.026835 -0.135765 -0.836159 28 6 0 6.350497 -0.185497 0.714896 29 6 0 5.231342 0.271047 -1.394707 30 6 0 6.404740 0.249698 -0.621600 31 6 0 7.650014 0.667950 -1.190781 32 1 0 -1.534605 -2.018758 1.027295 33 1 0 -0.379135 1.023272 1.166895 34 1 0 -1.867295 0.423468 1.933547 35 1 0 -0.167112 -2.147587 -1.711336 36 1 0 -1.810127 -2.719737 -1.357290 37 1 0 -0.415461 -3.511384 -0.604761 38 1 0 -1.068258 1.226434 -1.351893 39 1 0 -2.850994 0.064441 -2.537955 40 1 0 -6.007386 -1.472709 0.961448 41 1 0 -5.252427 -0.319526 -3.116273 42 1 0 -3.522012 2.338570 2.292345 43 1 0 3.113746 -1.438306 3.191967 44 1 0 -2.623472 4.573695 -1.115673 45 1 0 5.123628 -0.927296 2.292791 46 1 0 3.119706 -0.119586 -1.427858 47 1 0 7.254383 -0.205422 1.313629 48 1 0 5.270006 0.606121 -2.425435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464821 0.000000 3 F 8.796068 4.697047 0.000000 4 O 4.667975 4.289513 6.325586 0.000000 5 N 5.155944 3.662446 6.246225 2.952008 0.000000 6 N 2.575411 5.344173 8.759739 3.148354 4.816273 7 N 6.016018 4.800417 6.617543 2.800588 1.362723 8 N 7.243953 5.053421 6.483832 4.817016 2.198560 9 N 9.384985 12.881667 15.859925 9.580946 11.085973 10 C 3.911947 2.904754 5.695253 1.415459 2.499023 11 C 2.852748 3.100286 6.396274 2.406235 3.868471 12 C 3.743433 2.979393 6.412614 2.421531 1.458340 13 C 5.064957 2.381415 4.152780 2.433259 2.950727 14 C 3.921036 4.100277 6.411885 2.840131 5.066243 15 C 1.766933 4.157922 7.873386 3.048264 4.335839 16 C 5.268518 1.361869 3.602248 3.753402 3.518020 17 C 6.309536 3.629015 3.625381 2.763028 3.693556 18 C 2.552889 6.279628 10.027284 4.437050 5.687589 19 C 6.571412 2.343351 2.354002 4.888415 4.561294 20 C 7.451146 4.123904 2.364067 4.155586 4.697820 21 C 6.044634 3.884142 6.166630 4.230160 1.347271 22 C 1.724217 6.037447 10.203358 5.190260 5.933620 23 C 7.536986 3.601841 1.348924 5.014696 5.039312 24 C 3.998440 7.658426 11.188627 5.227182 6.626726 25 C 7.160086 5.448723 6.712673 4.049774 2.100940 26 C 4.724323 8.747960 12.493953 6.595697 7.748742 27 C 4.999510 8.091445 11.136885 4.945971 6.706095 28 C 6.102095 10.025053 13.601940 7.517517 8.761526 29 C 6.319575 9.455726 12.361445 6.114583 7.850801 30 C 6.795424 10.350757 13.548947 7.317022 8.813765 31 C 8.223009 11.742948 14.811632 8.542106 10.047439 32 H 2.778302 2.340410 6.097987 3.316246 4.136862 33 H 3.340857 3.898116 7.469283 2.613196 2.077554 34 H 3.492456 2.317044 6.361898 3.368317 2.063757 35 H 4.398719 4.961887 6.965603 2.555576 5.233745 36 H 4.789283 3.909609 5.478132 3.129705 5.219515 37 H 3.803458 4.603809 7.097531 3.868504 5.975419 38 H 5.274234 4.631064 6.428745 0.978350 2.458022 39 H 6.526272 4.507134 4.507767 2.343196 3.881794 40 H 6.965747 2.577640 2.617337 5.859991 5.263898 41 H 8.407531 5.207479 2.604510 4.775169 5.489111 42 H 5.952436 3.511400 6.179726 4.903352 2.135793 43 H 2.456124 6.851399 11.163775 6.238012 6.768033 44 H 8.092648 6.452416 7.223198 4.647166 3.142555 45 H 4.453542 8.719538 12.727794 7.091669 7.993399 46 H 4.932848 7.479276 10.220283 4.023280 6.062435 47 H 6.798918 10.878859 14.592009 8.554268 9.661623 48 H 7.142462 9.933957 12.483119 6.266382 8.155398 6 7 8 9 10 6 N 0.000000 7 N 5.098906 0.000000 8 N 6.971506 2.262631 0.000000 9 N 7.635910 10.677410 12.653908 0.000000 10 C 3.247875 3.008647 4.535290 10.418021 0.000000 11 C 2.506518 4.490314 5.986337 10.083598 1.572289 12 C 3.588742 2.448212 3.626098 10.448346 1.555466 13 C 4.697723 3.474875 4.469169 11.871676 1.542524 14 C 3.052778 5.432365 7.084872 10.151598 2.571747 15 C 1.299667 4.923360 6.532768 8.897970 2.578670 16 C 5.543205 4.369025 4.762215 12.968722 2.584903 17 C 5.535875 3.759469 4.790707 12.277854 2.560896 18 C 1.385010 6.019720 7.783077 6.883196 4.474634 19 C 6.878603 5.298902 5.326070 14.272779 3.879413 20 C 6.873440 4.793951 5.347960 13.637749 3.858745 21 C 6.066393 2.209488 1.327730 12.263174 3.632408 22 C 2.321175 6.534604 8.005323 7.793436 4.860090 23 C 7.429157 5.450203 5.576598 14.553381 4.346329 24 C 2.464016 6.716077 8.609017 5.409071 5.580370 25 C 6.408779 1.327032 1.358988 11.698261 4.164844 26 C 3.758103 7.887316 9.665085 4.843277 6.870390 27 C 2.842960 6.520061 8.595266 4.844604 5.641956 28 C 4.895539 8.738106 10.580373 3.518657 7.969883 29 C 4.231175 7.521500 9.608977 3.519426 6.934347 30 C 5.092195 8.580666 10.561003 2.596036 8.004950 31 C 6.489822 9.707141 11.690263 1.164391 9.323495 32 H 3.335477 5.006765 6.148112 10.969908 2.149563 33 H 2.960364 2.748020 4.170321 9.471683 2.167648 34 H 4.078261 3.319246 3.931927 11.139719 2.198869 35 H 2.833875 5.339159 7.229692 9.377269 2.852145 36 H 4.090302 5.569245 7.053691 11.120766 2.787209 37 H 3.282555 6.432979 8.041208 10.195333 3.518888 38 H 3.802100 1.946190 4.084176 9.738308 1.947720 39 H 5.318060 3.597367 5.010301 11.586386 2.724959 40 H 7.605169 6.134083 5.883898 15.106655 4.740355 41 H 7.619056 5.366067 5.930175 14.054931 4.728710 42 H 6.421031 3.239031 2.154776 12.876746 4.037631 43 H 3.364362 7.402767 8.757548 7.762485 5.882467 44 H 7.112166 2.106063 2.154269 11.848369 5.001612 45 H 4.121065 8.298079 9.917542 5.643136 7.162212 46 H 2.463186 5.790302 7.951218 5.661319 4.864466 47 H 5.861114 9.681180 11.444182 3.501408 8.947075 48 H 4.858478 7.657697 9.807014 3.502859 7.258476 11 12 13 14 15 11 C 0.000000 12 C 2.561700 0.000000 13 C 2.542683 2.545184 0.000000 14 C 1.539876 3.930138 3.091806 0.000000 15 C 1.512542 2.932216 3.900471 2.498968 0.000000 16 C 3.172308 3.119896 1.398435 3.835456 4.511508 17 C 3.594010 3.656986 1.400565 3.659005 4.952280 18 C 3.694681 4.482286 5.950940 4.305031 2.232360 19 C 4.456027 4.424638 2.458259 4.857912 5.851926 20 C 4.769554 4.824630 2.447693 4.713124 6.205581 21 C 4.945163 2.547065 3.673176 6.174870 5.473326 22 C 3.934258 4.640121 6.242811 4.770042 2.452439 23 C 5.093435 5.108254 2.803863 5.203317 6.558828 24 C 4.961912 5.594695 7.086076 5.364628 3.597762 25 C 5.687424 3.498295 4.297277 6.631393 6.185441 26 C 6.197238 6.731721 8.383648 6.645852 4.749431 27 C 5.243369 5.845523 7.101639 5.413212 4.136665 28 C 7.391048 7.857676 9.488519 7.725655 5.999050 29 C 6.608494 7.110355 8.372348 6.690020 5.525097 30 C 7.575337 8.030520 9.491072 7.751987 6.330971 31 C 8.952333 9.352072 10.791570 9.061828 7.744178 32 H 1.093129 2.830174 2.646150 2.154150 2.110710 33 H 2.802934 1.091815 3.480612 4.167426 2.592025 34 H 2.785318 1.089090 2.835730 4.261398 3.158456 35 H 2.175965 4.215144 3.562978 1.090656 2.763112 36 H 2.180688 4.266090 2.719964 1.092644 3.454144 37 H 2.170817 4.725011 4.032905 1.093265 2.722892 38 H 3.239012 2.426776 2.754595 3.807164 3.775536 39 H 3.788376 3.890924 2.134829 3.679835 4.986235 40 H 5.162643 5.107674 3.433468 5.628892 6.487078 41 H 5.654578 5.731408 3.432510 5.422630 7.065232 42 H 5.136362 2.885053 3.972398 6.450731 5.660313 43 H 4.968123 5.525913 7.247375 5.805927 3.511967 44 H 6.536557 4.482262 5.099574 7.350674 7.022037 45 H 6.385104 6.908093 8.651361 6.952511 4.881211 46 H 4.591464 5.251894 6.259690 4.652966 3.729437 47 H 8.330062 8.757031 10.470778 8.700545 6.895249 48 H 7.068974 7.539584 8.619291 7.017205 6.153287 16 17 18 19 20 16 C 0.000000 17 C 2.375919 0.000000 18 C 6.678804 6.870449 0.000000 19 C 1.387732 2.791020 8.040629 0.000000 20 C 2.762358 1.394893 8.206092 2.430417 0.000000 21 C 3.826838 4.349291 6.857228 4.593493 5.042711 22 C 6.702212 7.351799 1.374876 8.054219 8.616339 23 C 2.371269 2.391729 8.695377 1.389609 1.388690 24 C 7.953178 7.850753 1.474310 9.308414 9.221788 25 C 4.974113 4.410018 7.279853 5.658975 5.154839 26 C 9.168365 9.211466 2.517443 10.537455 10.579204 27 C 8.155793 7.634267 2.491037 9.462959 9.009536 28 C 10.365591 10.207800 3.789900 11.727978 11.589362 29 C 9.478106 8.804097 3.773224 10.768861 10.169983 30 C 10.512507 10.032906 4.287182 11.841140 11.411341 31 C 11.859632 11.252183 5.718812 13.174311 12.621599 32 H 2.750553 3.872523 4.322356 3.983374 4.840883 33 H 4.150640 4.513112 3.653130 5.485926 5.770729 34 H 2.899781 4.131300 4.827319 4.176183 5.125447 35 H 4.569820 3.870600 4.129386 5.591557 5.020307 36 H 3.370529 3.037271 5.372409 4.156279 3.878158 37 H 4.549198 4.661565 4.313544 5.514042 5.606643 38 H 4.047100 2.924636 4.970293 5.107757 4.249510 39 H 3.356856 1.083079 6.672187 3.874057 2.149499 40 H 2.155515 3.873952 8.685643 1.082992 3.416414 41 H 3.846087 2.168173 8.978320 3.405587 1.083816 42 H 3.751236 4.830876 7.133708 4.443442 5.401615 43 H 7.623959 8.393464 2.219390 8.964185 9.644185 44 H 5.864715 4.969989 7.982434 6.449730 5.625431 45 H 9.291666 9.602231 2.749745 10.662393 10.943621 46 H 7.397244 6.678546 2.680233 8.660039 8.042396 47 H 11.294964 11.236123 4.663909 12.665832 12.616320 48 H 9.815921 8.884692 4.639952 11.052998 10.218499 21 22 23 24 25 21 C 0.000000 22 C 6.941416 0.000000 23 C 5.127212 8.898354 0.000000 24 C 7.831705 2.544724 9.851182 0.000000 25 C 2.098725 7.726688 5.713023 7.949534 0.000000 26 C 8.877271 3.035086 11.155344 1.407176 9.066494 27 C 7.983220 3.787104 9.814660 1.406602 7.743815 28 C 9.904951 4.421424 12.262612 2.432051 9.877740 29 C 9.109293 4.971319 11.051543 2.432485 8.674204 30 C 10.016977 5.234084 12.223172 2.813036 9.705086 31 C 11.237080 6.642014 13.496148 4.244681 10.772545 32 H 4.989387 4.227378 4.858806 5.705445 6.084007 33 H 3.205966 3.879354 6.150479 4.670066 3.883957 34 H 2.655588 4.673645 5.115883 6.082214 4.152616 35 H 6.453299 4.889940 5.752162 4.939161 6.580690 36 H 6.207457 5.794559 4.344547 6.429915 6.651636 37 H 7.054032 4.629355 5.958894 5.384805 7.646449 38 H 3.703489 5.724924 5.155246 5.651078 3.171633 39 H 4.721854 7.343447 3.376714 7.483766 4.337731 40 H 5.106860 8.548046 2.165207 10.017696 6.407644 41 H 5.821776 9.490746 2.146921 9.898868 5.618294 42 H 1.080731 7.011871 5.210390 8.225021 3.157580 43 H 7.689044 1.079844 9.871328 2.952129 8.542307 44 H 3.143511 8.543245 6.315483 8.509661 1.081166 45 H 9.038444 2.737230 11.397932 2.167684 9.454993 46 H 7.381769 4.053926 8.913659 2.150202 7.037071 47 H 10.756509 5.079491 13.251024 3.414182 10.789106 48 H 9.426678 5.912513 11.204144 3.414829 8.763584 26 27 28 29 30 26 C 0.000000 27 C 2.419081 0.000000 28 C 1.387598 2.794218 0.000000 29 C 2.794503 1.388636 2.431329 0.000000 30 C 2.418775 2.418481 1.406612 1.405352 0.000000 31 C 3.727426 3.728155 2.459414 2.459490 1.431645 32 H 6.831121 6.160174 8.101437 7.542370 8.420092 33 H 5.752297 4.976762 6.852253 6.213300 7.058193 34 H 7.113369 6.536420 8.329950 7.841629 8.659419 35 H 6.280676 4.733133 7.226038 5.923964 7.079812 36 H 7.727829 6.404578 8.792731 7.650391 8.766004 37 H 6.549530 5.584115 7.653837 6.842308 7.788528 38 H 6.978090 5.299201 7.829629 6.371778 7.571858 39 H 8.874000 7.088069 9.762733 8.165406 9.453854 40 H 11.187666 10.281265 12.427188 11.614696 12.630661 41 H 11.281643 9.557060 12.219807 10.640582 11.934696 42 H 9.202941 8.537855 10.311436 9.720608 10.554377 43 H 2.924775 4.330837 4.264033 5.333261 5.312560 44 H 9.623646 8.153755 10.321483 8.960398 10.022458 45 H 1.084420 3.408784 2.131954 3.878823 3.394147 46 H 3.397817 1.083167 3.877338 2.147720 3.402627 47 H 2.148400 3.878596 1.084383 3.413913 2.161975 48 H 3.879012 2.149806 3.414058 1.084514 2.160666 31 32 33 34 35 31 C 0.000000 32 H 9.823212 0.000000 33 H 8.375686 3.257077 0.000000 34 H 10.019998 2.626108 1.778241 0.000000 35 H 8.325003 3.063778 4.287601 4.773481 0.000000 36 H 10.049797 2.500706 4.735965 4.551112 1.775445 37 H 9.102864 2.478714 4.868592 4.902437 1.773732 38 H 8.737626 4.050838 2.619248 3.475246 3.510738 39 H 10.604256 4.334006 4.555805 4.592483 3.574856 40 H 13.990678 4.506470 6.160304 4.656267 6.458176 41 H 13.082645 5.820545 6.625527 6.124691 5.583555 42 H 11.821053 4.953427 3.588081 2.556255 6.885523 43 H 6.650002 5.160417 4.728689 5.464485 5.942179 44 H 10.991132 7.017006 4.780447 5.205183 7.180819 45 H 4.589413 6.864754 5.945819 7.129280 6.746412 46 H 4.604357 5.594394 4.503416 6.038553 3.872508 47 H 2.681674 8.978668 7.733163 9.164322 8.246272 48 H 2.681907 8.069329 6.707581 8.365115 6.136375 36 37 38 39 40 36 H 0.000000 37 H 1.771468 0.000000 38 H 4.015303 4.840585 0.000000 39 H 3.198284 4.738732 2.436209 0.000000 40 H 4.954655 6.154578 6.085385 4.956962 0.000000 41 H 4.550215 6.316002 4.796905 2.499753 4.304370 42 H 6.468141 7.229512 4.531913 5.380867 4.740698 43 H 6.825126 5.582840 6.725821 8.406449 9.389966 44 H 7.342619 8.396716 3.698466 4.733711 7.233555 45 H 8.038215 6.764231 7.500782 9.376260 11.223610 46 H 5.573959 4.967815 4.399611 6.075808 9.531187 47 H 9.778596 8.569487 8.855595 10.817863 13.326836 48 H 7.894970 7.252119 6.458395 8.139823 11.957094 41 42 43 44 45 41 H 0.000000 42 H 6.270004 0.000000 43 H 10.537477 7.688133 0.000000 44 H 5.904017 4.173458 9.360320 0.000000 45 H 11.717076 9.241915 2.260371 10.094360 0.000000 46 H 8.543028 7.999679 4.804356 7.423506 4.302479 47 H 13.268660 11.115776 4.710948 11.238927 2.453564 48 H 10.585636 10.127113 6.354868 8.931076 4.963310 46 47 48 46 H 0.000000 47 H 4.961720 0.000000 48 H 2.479033 4.310099 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690850 0.0621414 0.0589591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6603189889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000006 -0.000037 -0.000001 Rot= 1.000000 -0.000007 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2535 2102. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1636 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203858 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005488 0.000007562 -0.000013253 2 9 -0.000000874 -0.000002260 -0.000002815 3 9 0.000006448 0.000000623 0.000002918 4 8 0.000009691 -0.000002044 -0.000003186 5 7 0.000001590 -0.000014892 -0.000006355 6 7 0.000015253 0.000008269 -0.000008405 7 7 0.000003650 0.000000355 0.000002443 8 7 -0.000009143 -0.000010203 -0.000005674 9 7 0.000002288 0.000003744 0.000000375 10 6 -0.000001909 0.000002949 0.000005817 11 6 -0.000001071 -0.000003090 -0.000005498 12 6 -0.000001389 -0.000000999 0.000006002 13 6 -0.000000794 0.000003081 -0.000014847 14 6 0.000001800 -0.000002948 -0.000010536 15 6 -0.000005566 -0.000014182 0.000027976 16 6 -0.000015446 -0.000005511 0.000009548 17 6 0.000001785 0.000000482 0.000003669 18 6 -0.000019412 -0.000002582 -0.000008683 19 6 0.000018172 -0.000000748 0.000013825 20 6 -0.000004929 0.000000065 0.000004254 21 6 0.000007439 0.000012286 0.000011301 22 6 0.000009438 -0.000006816 0.000002683 23 6 -0.000007696 0.000004222 -0.000017622 24 6 0.000007344 0.000002489 0.000002126 25 6 -0.000004846 0.000008642 0.000020079 26 6 0.000005155 -0.000001369 0.000002063 27 6 0.000000409 0.000005446 -0.000013620 28 6 -0.000001346 -0.000003320 0.000008447 29 6 -0.000002980 0.000001143 0.000000481 30 6 0.000000317 0.000003696 -0.000005379 31 6 -0.000007644 0.000000294 0.000000145 32 1 0.000001835 0.000000700 -0.000003197 33 1 0.000000191 -0.000002124 0.000002137 34 1 0.000000773 -0.000001653 -0.000000684 35 1 -0.000000065 0.000002437 -0.000001932 36 1 0.000002228 0.000001652 -0.000000775 37 1 -0.000001115 0.000002605 -0.000002977 38 1 -0.000004540 0.000002240 0.000000687 39 1 0.000000593 0.000002325 0.000001734 40 1 -0.000002945 -0.000002489 -0.000002348 41 1 -0.000001586 0.000003025 -0.000000652 42 1 0.000001472 -0.000002154 0.000002261 43 1 0.000000728 -0.000004022 -0.000002758 44 1 0.000000245 -0.000000812 0.000004883 45 1 0.000000383 -0.000001548 -0.000003293 46 1 0.000001957 0.000001993 0.000001205 47 1 0.000000843 -0.000000618 -0.000000656 48 1 -0.000001241 0.000004059 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027976 RMS 0.000006633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012807 RMS 0.000003142 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.13D-08 DEPred=-2.50D-08 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.78D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00240 0.00344 0.00404 0.00601 Eigenvalues --- 0.00732 0.00960 0.01248 0.01328 0.01461 Eigenvalues --- 0.01724 0.01739 0.01817 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02094 0.02115 0.02128 Eigenvalues --- 0.02130 0.02141 0.02161 0.02162 0.02171 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02243 Eigenvalues --- 0.02389 0.02409 0.02446 0.02898 0.03757 Eigenvalues --- 0.04151 0.04826 0.05060 0.05208 0.05513 Eigenvalues --- 0.05623 0.05630 0.05856 0.06040 0.06608 Eigenvalues --- 0.07477 0.08132 0.08206 0.09395 0.12868 Eigenvalues --- 0.14647 0.15556 0.15979 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16030 0.16107 0.16151 0.16247 0.17202 Eigenvalues --- 0.17913 0.18983 0.19564 0.20594 0.21966 Eigenvalues --- 0.22406 0.22711 0.23456 0.23618 0.23917 Eigenvalues --- 0.24297 0.24520 0.24826 0.24998 0.25024 Eigenvalues --- 0.25082 0.25412 0.25726 0.25749 0.26124 Eigenvalues --- 0.26644 0.27259 0.27807 0.28558 0.29906 Eigenvalues --- 0.31112 0.31613 0.33171 0.33950 0.34429 Eigenvalues --- 0.34523 0.34640 0.34675 0.34798 0.35050 Eigenvalues --- 0.35299 0.35435 0.35451 0.35528 0.35573 Eigenvalues --- 0.35633 0.35637 0.35749 0.35922 0.36089 Eigenvalues --- 0.36518 0.40571 0.40832 0.41124 0.41377 Eigenvalues --- 0.41898 0.42472 0.43638 0.44359 0.45137 Eigenvalues --- 0.45676 0.46151 0.46561 0.46989 0.47083 Eigenvalues --- 0.47415 0.47957 0.48283 0.49935 0.51222 Eigenvalues --- 0.51346 0.52708 0.53923 0.55027 0.60597 Eigenvalues --- 0.62129 0.66095 1.26053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.99157337D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86200 0.19922 -0.06123 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024502 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33902 -0.00001 0.00001 -0.00010 -0.00009 3.33893 R2 3.25830 0.00000 -0.00000 0.00002 0.00002 3.25832 R3 2.57356 -0.00000 0.00000 -0.00001 -0.00001 2.57355 R4 2.54910 -0.00001 0.00000 -0.00000 -0.00000 2.54910 R5 2.67483 0.00001 -0.00000 0.00003 0.00003 2.67486 R6 1.84881 0.00000 -0.00000 0.00001 0.00001 1.84882 R7 2.57517 -0.00000 -0.00000 0.00002 0.00002 2.57519 R8 2.75586 -0.00000 0.00000 -0.00000 0.00000 2.75586 R9 2.54597 0.00001 -0.00000 -0.00000 -0.00000 2.54597 R10 2.45602 0.00001 -0.00000 0.00003 0.00003 2.45604 R11 2.61729 -0.00001 0.00000 -0.00004 -0.00003 2.61726 R12 2.50773 0.00001 -0.00000 0.00001 0.00001 2.50774 R13 2.50905 -0.00000 0.00000 -0.00001 -0.00001 2.50904 R14 2.56812 -0.00001 0.00000 -0.00003 -0.00003 2.56809 R15 2.20038 0.00000 0.00000 -0.00001 -0.00000 2.20038 R16 2.97119 -0.00000 -0.00000 0.00000 0.00000 2.97119 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91495 0.00001 -0.00000 0.00001 0.00001 2.91496 R19 2.90994 0.00000 -0.00000 0.00002 0.00002 2.90996 R20 2.85829 0.00000 -0.00000 0.00002 0.00002 2.85831 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 0.00000 -0.00000 0.00000 0.00000 2.06323 R23 2.05808 -0.00000 0.00000 -0.00000 0.00000 2.05808 R24 2.64266 0.00001 -0.00001 0.00005 0.00004 2.64270 R25 2.64668 -0.00000 0.00000 -0.00003 -0.00003 2.64666 R26 2.06104 -0.00000 0.00000 -0.00001 -0.00001 2.06103 R27 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R29 2.62243 -0.00001 0.00000 -0.00003 -0.00002 2.62241 R30 2.63596 0.00000 -0.00000 0.00002 0.00002 2.63598 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.59814 0.00000 -0.00000 0.00001 0.00001 2.59815 R33 2.78604 0.00001 -0.00000 0.00002 0.00002 2.78606 R34 2.62598 0.00001 -0.00000 0.00003 0.00002 2.62600 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62424 -0.00001 0.00000 -0.00003 -0.00002 2.62422 R37 2.04811 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 -0.00000 0.00000 2.65918 R41 2.65809 0.00001 -0.00000 0.00002 0.00001 2.65811 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.62218 -0.00001 0.00000 -0.00002 -0.00002 2.62216 R44 2.04926 -0.00000 -0.00000 0.00001 0.00000 2.04926 R45 2.62414 -0.00001 0.00000 -0.00001 -0.00001 2.62413 R46 2.04689 -0.00000 0.00000 -0.00001 -0.00001 2.04688 R47 2.65811 0.00001 -0.00000 0.00002 0.00002 2.65813 R48 2.04919 0.00000 -0.00000 0.00001 0.00001 2.04919 R49 2.65573 0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04943 0.00000 -0.00000 0.00001 0.00001 2.04944 R51 2.70542 -0.00000 -0.00000 -0.00000 -0.00000 2.70541 A1 1.55758 0.00000 -0.00000 0.00002 0.00002 1.55760 A2 1.87626 -0.00000 0.00000 -0.00003 -0.00002 1.87623 A3 2.10099 0.00001 -0.00000 0.00004 0.00004 2.10103 A4 1.90651 -0.00000 -0.00000 -0.00000 -0.00001 1.90650 A5 2.27552 -0.00001 0.00000 -0.00003 -0.00003 2.27549 A6 1.96300 -0.00000 0.00000 -0.00001 -0.00001 1.96299 A7 1.79268 -0.00000 0.00001 -0.00001 -0.00001 1.79267 A8 1.79290 -0.00000 0.00000 0.00000 0.00001 1.79290 A9 1.87056 -0.00000 0.00000 -0.00002 -0.00002 1.87054 A10 1.90414 0.00000 0.00001 -0.00002 -0.00002 1.90412 A11 1.93069 -0.00000 0.00001 -0.00001 -0.00001 1.93068 A12 1.91939 -0.00000 -0.00001 0.00003 0.00002 1.91940 A13 1.90996 0.00000 -0.00000 0.00002 0.00002 1.90998 A14 1.92827 0.00000 -0.00000 0.00001 0.00001 1.92828 A15 1.94513 0.00000 0.00000 -0.00000 0.00000 1.94513 A16 1.97937 -0.00000 -0.00000 0.00000 -0.00000 1.97936 A17 1.85190 -0.00000 -0.00000 0.00001 0.00001 1.85191 A18 1.91818 0.00000 0.00000 0.00001 0.00001 1.91818 A19 1.89556 0.00000 -0.00000 0.00002 0.00001 1.89557 A20 1.86926 0.00000 0.00000 -0.00003 -0.00003 1.86923 A21 1.95462 0.00001 0.00000 0.00001 0.00001 1.95463 A22 1.88937 -0.00000 -0.00000 0.00001 0.00001 1.88938 A23 1.87327 -0.00000 0.00000 -0.00003 -0.00003 1.87324 A24 1.89661 -0.00000 -0.00000 0.00001 0.00001 1.89661 A25 1.94214 -0.00000 -0.00000 -0.00001 -0.00001 1.94213 A26 1.90673 0.00000 -0.00000 0.00001 0.00001 1.90674 A27 2.14593 -0.00000 0.00000 -0.00003 -0.00003 2.14591 A28 2.10965 0.00000 0.00000 0.00001 0.00001 2.10966 A29 2.02760 0.00000 -0.00000 0.00002 0.00002 2.02761 A30 1.92787 -0.00000 0.00000 -0.00002 -0.00002 1.92786 A31 1.93235 -0.00000 0.00000 -0.00000 -0.00000 1.93234 A32 1.91810 -0.00000 0.00000 -0.00001 -0.00001 1.91810 A33 1.89924 0.00000 -0.00000 0.00001 0.00001 1.89925 A34 1.89575 0.00000 -0.00000 0.00002 0.00002 1.89577 A35 1.88968 0.00000 -0.00000 0.00000 0.00000 1.88968 A36 1.97861 0.00000 -0.00000 0.00001 0.00001 1.97862 A37 2.10649 0.00001 -0.00001 0.00005 0.00005 2.10653 A38 2.19747 -0.00001 0.00001 -0.00006 -0.00006 2.19742 A39 2.08121 0.00000 -0.00000 0.00001 0.00001 2.08122 A40 2.04049 0.00000 -0.00000 0.00001 0.00001 2.04051 A41 2.16148 -0.00000 0.00000 -0.00002 -0.00002 2.16146 A42 2.13334 0.00000 0.00000 -0.00000 -0.00000 2.13334 A43 2.05895 -0.00000 0.00000 -0.00002 -0.00002 2.05893 A44 2.09088 0.00000 -0.00000 0.00002 0.00002 2.09090 A45 1.99840 0.00000 -0.00000 0.00002 0.00001 1.99841 A46 2.07684 0.00000 -0.00000 0.00001 0.00001 2.07685 A47 2.20795 -0.00001 0.00000 -0.00003 -0.00002 2.20792 A48 2.04645 0.00000 -0.00000 0.00000 0.00000 2.04645 A49 2.11164 0.00000 -0.00000 0.00003 0.00002 2.11166 A50 2.12510 -0.00000 0.00000 -0.00003 -0.00003 2.12507 A51 2.06751 -0.00000 0.00000 -0.00001 -0.00001 2.06750 A52 2.12087 0.00000 -0.00000 0.00001 0.00001 2.12088 A53 2.09481 -0.00000 0.00000 0.00000 0.00000 2.09481 A54 1.92941 0.00000 -0.00000 0.00000 0.00000 1.92941 A55 2.14367 -0.00000 -0.00000 0.00001 0.00001 2.14368 A56 2.21008 -0.00000 0.00000 -0.00002 -0.00001 2.21007 A57 1.92716 -0.00000 0.00000 -0.00003 -0.00003 1.92713 A58 2.10425 0.00000 -0.00001 0.00003 0.00003 2.10427 A59 2.25178 0.00000 0.00000 0.00000 0.00000 2.25178 A60 2.06878 -0.00000 0.00000 -0.00002 -0.00002 2.06876 A61 2.08441 0.00000 -0.00000 0.00001 0.00001 2.08442 A62 2.12999 0.00000 -0.00000 0.00001 0.00001 2.13000 A63 2.12505 -0.00000 0.00000 -0.00002 -0.00002 2.12503 A64 2.08866 0.00000 -0.00000 0.00001 0.00000 2.08867 A65 2.06947 0.00000 -0.00000 0.00002 0.00001 2.06948 A66 2.00325 0.00000 -0.00001 0.00001 0.00000 2.00326 A67 2.12314 -0.00000 0.00000 -0.00002 -0.00002 2.12312 A68 2.15678 0.00000 0.00000 0.00001 0.00001 2.15680 A69 2.11124 -0.00000 0.00000 -0.00001 -0.00000 2.11124 A70 2.10075 0.00000 0.00000 -0.00001 -0.00000 2.10075 A71 2.07118 0.00000 -0.00000 0.00001 0.00001 2.07119 A72 2.11129 -0.00000 0.00000 -0.00002 -0.00001 2.11128 A73 2.07480 0.00000 -0.00000 0.00000 0.00000 2.07480 A74 2.09709 0.00000 -0.00000 0.00001 0.00001 2.09710 A75 2.09282 -0.00000 -0.00000 -0.00000 -0.00000 2.09282 A76 2.09809 0.00000 -0.00000 0.00001 0.00001 2.09810 A77 2.09227 0.00000 0.00000 -0.00000 -0.00000 2.09227 A78 2.09268 -0.00000 -0.00000 0.00001 0.00000 2.09269 A79 2.09869 -0.00000 0.00000 -0.00001 -0.00001 2.09869 A80 2.09181 0.00000 0.00000 0.00000 0.00000 2.09181 A81 2.08886 0.00000 0.00000 0.00000 0.00000 2.08886 A82 2.09634 -0.00000 0.00000 -0.00000 -0.00000 2.09634 A83 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A84 3.14127 -0.00000 -0.00000 -0.00003 -0.00003 3.14124 A85 3.14125 -0.00000 -0.00001 0.00001 -0.00000 3.14125 D1 0.00667 -0.00000 -0.00003 -0.00012 -0.00015 0.00652 D2 3.11280 -0.00000 0.00000 -0.00010 -0.00010 3.11270 D3 -0.00350 0.00000 0.00002 0.00013 0.00016 -0.00335 D4 3.13578 0.00000 0.00002 0.00006 0.00008 3.13586 D5 -2.79646 -0.00000 0.00003 -0.00024 -0.00021 -2.79667 D6 -0.71888 -0.00000 0.00002 -0.00024 -0.00022 -0.71910 D7 1.40572 -0.00000 0.00003 -0.00025 -0.00022 1.40550 D8 3.12202 -0.00000 -0.00001 -0.00005 -0.00005 3.12197 D9 -0.00187 -0.00000 -0.00002 -0.00006 -0.00008 -0.00195 D10 -0.98921 -0.00000 -0.00003 0.00014 0.00011 -0.98910 D11 1.10135 -0.00000 -0.00003 0.00017 0.00013 1.10148 D12 -3.12567 -0.00000 -0.00004 0.00017 0.00013 -3.12554 D13 2.13045 0.00000 -0.00002 0.00016 0.00014 2.13059 D14 -2.06218 0.00000 -0.00002 0.00018 0.00016 -2.06202 D15 -0.00601 0.00000 -0.00003 0.00019 0.00016 -0.00585 D16 -0.00298 0.00001 0.00003 0.00013 0.00016 -0.00282 D17 -3.13839 0.00000 0.00001 0.00003 0.00004 -3.13836 D18 -3.12453 0.00000 0.00002 0.00011 0.00013 -3.12440 D19 0.02324 -0.00000 -0.00001 0.00001 0.00001 0.02325 D20 -0.00786 0.00000 0.00003 0.00006 0.00010 -0.00776 D21 -3.11181 0.00000 -0.00000 0.00005 0.00004 -3.11177 D22 0.00517 -0.00000 -0.00001 0.00004 0.00003 0.00520 D23 -3.13444 -0.00000 -0.00001 -0.00003 -0.00004 -3.13448 D24 0.00622 -0.00000 -0.00000 -0.00003 -0.00003 0.00619 D25 -3.13988 0.00000 0.00001 0.00005 0.00005 -3.13983 D26 0.00630 -0.00001 -0.00003 -0.00013 -0.00016 0.00614 D27 3.14142 -0.00000 -0.00000 -0.00003 -0.00003 3.14139 D28 -0.00797 0.00001 0.00002 0.00010 0.00012 -0.00785 D29 3.13823 0.00000 0.00001 0.00003 0.00004 3.13826 D30 -0.92399 0.00000 0.00002 0.00015 0.00017 -0.92382 D31 1.25167 0.00000 0.00003 0.00015 0.00018 1.25185 D32 -2.98438 -0.00000 0.00003 0.00012 0.00015 -2.98423 D33 -2.99171 0.00000 0.00002 0.00018 0.00020 -2.99152 D34 -0.81605 0.00000 0.00002 0.00018 0.00020 -0.81585 D35 1.23108 -0.00000 0.00002 0.00015 0.00017 1.23126 D36 1.17030 0.00000 0.00003 0.00013 0.00016 1.17046 D37 -2.93722 0.00000 0.00003 0.00014 0.00017 -2.93706 D38 -0.89009 -0.00000 0.00003 0.00010 0.00014 -0.88995 D39 1.14899 0.00000 -0.00001 0.00010 0.00008 1.14908 D40 -0.93732 0.00000 -0.00001 0.00007 0.00006 -0.93726 D41 -3.03746 0.00000 -0.00001 0.00006 0.00005 -3.03741 D42 -3.08727 -0.00000 -0.00001 0.00007 0.00006 -3.08722 D43 1.10960 -0.00000 -0.00001 0.00004 0.00003 1.10963 D44 -0.99055 -0.00000 -0.00000 0.00003 0.00002 -0.99052 D45 -0.97707 0.00000 -0.00002 0.00012 0.00010 -0.97697 D46 -3.06339 -0.00000 -0.00002 0.00010 0.00007 -3.06331 D47 1.11965 0.00000 -0.00002 0.00008 0.00006 1.11972 D48 -3.10096 -0.00000 -0.00002 0.00008 0.00006 -3.10090 D49 0.04544 -0.00000 -0.00001 0.00004 0.00003 0.04547 D50 1.12518 -0.00000 -0.00002 0.00011 0.00008 1.12526 D51 -2.01160 -0.00000 -0.00002 0.00007 0.00005 -2.01155 D52 -0.99063 0.00000 -0.00001 0.00005 0.00004 -0.99058 D53 2.15578 0.00000 -0.00000 0.00001 0.00001 2.15579 D54 1.12813 -0.00000 -0.00001 0.00007 0.00006 1.12819 D55 -0.97688 -0.00000 -0.00001 0.00007 0.00006 -0.97682 D56 -3.06361 -0.00000 -0.00001 0.00008 0.00007 -3.06354 D57 -1.08144 0.00000 -0.00001 0.00007 0.00006 -1.08138 D58 3.09674 0.00000 -0.00001 0.00007 0.00006 3.09680 D59 1.01001 0.00000 -0.00001 0.00008 0.00006 1.01007 D60 -3.12111 -0.00000 -0.00002 0.00010 0.00008 -3.12103 D61 1.05707 -0.00000 -0.00002 0.00010 0.00008 1.05715 D62 -1.02967 0.00000 -0.00002 0.00010 0.00009 -1.02958 D63 1.96318 -0.00000 -0.00000 -0.00024 -0.00024 1.96293 D64 -1.21860 -0.00000 0.00004 -0.00022 -0.00018 -1.21878 D65 -2.12986 -0.00000 0.00000 -0.00024 -0.00024 -2.13010 D66 0.97155 -0.00000 0.00004 -0.00022 -0.00018 0.97137 D67 -0.07380 -0.00000 0.00000 -0.00024 -0.00023 -0.07403 D68 3.02761 0.00000 0.00004 -0.00022 -0.00018 3.02743 D69 -0.00106 -0.00000 0.00000 -0.00003 -0.00002 -0.00108 D70 3.14145 0.00000 0.00000 -0.00002 -0.00001 3.14143 D71 3.13593 0.00000 -0.00000 0.00001 0.00001 3.13594 D72 -0.00475 0.00000 -0.00000 0.00002 0.00002 -0.00473 D73 3.14137 0.00000 -0.00000 0.00003 0.00002 3.14139 D74 0.00732 0.00000 -0.00000 0.00003 0.00002 0.00734 D75 0.00428 -0.00000 0.00000 -0.00001 -0.00001 0.00427 D76 -3.12977 -0.00000 0.00000 -0.00001 -0.00001 -3.12978 D77 -3.13884 -0.00000 0.00000 -0.00001 -0.00000 -3.13884 D78 0.00292 -0.00000 0.00000 -0.00001 -0.00001 0.00291 D79 0.00186 -0.00000 0.00000 -0.00002 -0.00001 0.00185 D80 -3.13957 -0.00000 0.00000 -0.00002 -0.00002 -3.13959 D81 -0.00105 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D82 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D83 3.13286 -0.00000 -0.00000 -0.00000 -0.00000 3.13286 D84 -0.00746 0.00000 -0.00000 -0.00000 -0.00000 -0.00746 D85 -0.00001 -0.00000 -0.00001 -0.00013 -0.00014 -0.00015 D86 -3.13904 -0.00000 -0.00001 -0.00005 -0.00005 -3.13909 D87 3.13943 -0.00000 -0.00001 -0.00005 -0.00006 3.13936 D88 0.00039 0.00000 -0.00001 0.00003 0.00002 0.00042 D89 -3.08087 0.00000 -0.00010 0.00007 -0.00003 -3.08091 D90 0.06135 0.00000 -0.00010 0.00005 -0.00005 0.06130 D91 0.06296 0.00000 -0.00010 -0.00001 -0.00012 0.06285 D92 -3.07800 -0.00000 -0.00010 -0.00003 -0.00013 -3.07813 D93 -3.14136 -0.00000 0.00000 -0.00001 -0.00001 -3.14137 D94 0.00173 0.00000 -0.00000 0.00000 0.00000 0.00173 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14003 0.00000 -0.00000 0.00001 0.00001 -3.14002 D97 3.14100 0.00000 -0.00000 0.00002 0.00001 3.14101 D98 -0.00211 0.00000 -0.00000 0.00000 0.00000 -0.00210 D99 -0.00184 0.00000 -0.00000 0.00001 0.00001 -0.00183 D100 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D101 -3.13851 -0.00000 -0.00001 -0.00001 -0.00001 -3.13853 D102 0.00760 -0.00000 -0.00001 -0.00000 -0.00002 0.00759 D103 0.00246 0.00000 -0.00001 0.00001 -0.00000 0.00245 D104 -3.13461 0.00000 -0.00001 0.00001 -0.00000 -3.13462 D105 3.13911 0.00000 0.00000 0.00001 0.00001 3.13913 D106 -0.00068 0.00000 0.00000 0.00001 0.00001 -0.00067 D107 -0.00187 -0.00000 0.00001 -0.00000 0.00000 -0.00187 D108 3.14152 -0.00000 0.00000 -0.00001 -0.00000 3.14152 D109 -0.00141 -0.00000 0.00000 -0.00000 0.00000 -0.00141 D110 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D111 3.13573 -0.00000 0.00001 -0.00001 0.00000 3.13573 D112 -0.00365 -0.00000 0.00001 -0.00001 -0.00000 -0.00365 D113 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D114 -3.14046 0.00000 -0.00000 0.00000 -0.00000 -3.14046 D115 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D116 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 0.00000 -0.00001 -0.00000 -0.00026 D118 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D119 3.13914 -0.00000 0.00001 -0.00001 0.00000 3.13914 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D121 0.00083 0.00000 -0.00000 0.00001 0.00000 0.00084 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 D124 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001460 0.000006 NO RMS Displacement 0.000245 0.000004 NO Predicted change in Energy=-9.899162D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762178 -1.783929 2.572653 2 9 0 -3.576349 -1.129718 1.747154 3 9 0 -7.051015 -1.125719 -1.413358 4 8 0 -0.882324 0.268405 -1.283940 5 7 0 -2.117305 2.064323 0.707071 6 7 0 1.550338 -1.022580 0.242036 7 7 0 -1.795511 2.769007 -0.414048 8 7 0 -3.443493 3.817738 0.727795 9 7 0 8.663197 1.007975 -1.653060 10 6 0 -1.572432 -0.219585 -0.148516 11 6 0 -0.893772 -1.578098 0.258858 12 6 0 -1.438249 0.809758 1.009896 13 6 0 -3.058186 -0.467495 -0.480895 14 6 0 -0.817316 -2.549200 -0.933771 15 6 0 0.478706 -1.404567 0.870416 16 6 0 -3.987052 -0.905972 0.468119 17 6 0 -3.548243 -0.264533 -1.777118 18 6 0 2.664462 -0.994376 1.064310 19 6 0 -5.327179 -1.134616 0.189645 20 6 0 -4.885822 -0.480127 -2.109011 21 6 0 -3.100313 2.706283 1.367917 22 6 0 2.424373 -1.376322 2.363068 23 6 0 -5.753214 -0.911755 -1.114148 24 6 0 3.959064 -0.571832 0.499432 25 6 0 -2.621972 3.805573 -0.354688 26 6 0 5.141359 -0.590288 1.262310 27 6 0 4.026983 -0.135901 -0.836196 28 6 0 6.350527 -0.185527 0.715057 29 6 0 5.231545 0.270809 -1.394691 30 6 0 6.404881 0.249515 -0.621492 31 6 0 7.650209 0.667664 -1.190626 32 1 0 -1.534545 -2.018837 1.027031 33 1 0 -0.379069 1.023368 1.166650 34 1 0 -1.867119 0.423474 1.933461 35 1 0 -0.166813 -2.147324 -1.711501 36 1 0 -1.809850 -2.719569 -1.357701 37 1 0 -0.415249 -3.511247 -0.605093 38 1 0 -1.068544 1.226449 -1.352136 39 1 0 -2.851144 0.064393 -2.537988 40 1 0 -6.007345 -1.472630 0.961653 41 1 0 -5.252654 -0.319562 -3.116141 42 1 0 -3.521670 2.338547 2.292691 43 1 0 3.113686 -1.438194 3.191972 44 1 0 -2.624245 4.573554 -1.115688 45 1 0 5.123515 -0.927106 2.292944 46 1 0 3.119899 -0.119767 -1.427958 47 1 0 7.254372 -0.205407 1.313859 48 1 0 5.270297 0.605763 -2.425459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464556 0.000000 3 F 8.795880 4.697036 0.000000 4 O 4.667952 4.289528 6.325589 0.000000 5 N 5.155663 3.662305 6.246125 2.952055 0.000000 6 N 2.575388 5.344135 8.759808 3.148506 4.816310 7 N 6.015927 4.800232 6.617237 2.800648 1.362732 8 N 7.243606 5.053124 6.483557 4.817097 2.198560 9 N 9.384960 12.881680 15.860219 9.581241 11.086267 10 C 3.911820 2.904753 5.695242 1.415476 2.499030 11 C 2.852750 3.100369 6.396295 2.406228 3.868483 12 C 3.743167 2.979361 6.412595 2.421529 1.458340 13 C 5.064813 2.381435 4.152762 2.433270 2.950699 14 C 3.921155 4.100555 6.412121 2.840025 5.066254 15 C 1.766885 4.157846 7.873378 3.048359 4.335799 16 C 5.268307 1.361863 3.602237 3.753426 3.517912 17 C 6.309422 3.629025 3.625379 2.763037 3.693555 18 C 2.552876 6.279516 10.027292 4.437182 5.687579 19 C 6.571196 2.343345 2.353998 4.888421 4.561166 20 C 7.451026 4.123917 2.364061 4.155603 4.697790 21 C 6.044190 3.883985 6.166666 4.230257 1.347270 22 C 1.724228 6.037287 10.203292 5.190380 5.933566 23 C 7.536811 3.601846 1.348923 5.014696 5.039217 24 C 3.998437 7.658361 11.188717 5.227375 6.626816 25 C 7.159911 5.448456 6.712291 4.049870 2.100945 26 C 4.724299 8.747828 12.493993 6.595870 7.748771 27 C 4.999520 8.091479 11.137096 4.946234 6.706335 28 C 6.102064 10.024949 13.602038 7.517724 8.761625 29 C 6.319573 9.455774 12.361712 6.114873 7.851095 30 C 6.795406 10.350736 13.549150 7.317278 8.813981 31 C 8.222989 11.742945 14.811881 8.542379 10.047699 32 H 2.778321 2.340528 6.097917 3.316241 4.136929 33 H 3.340689 3.898123 7.469262 2.613165 2.077562 34 H 3.492047 2.317021 6.361916 3.368314 2.063738 35 H 4.398756 4.962132 6.965975 2.555487 5.233726 36 H 4.789409 3.910022 5.478436 3.129494 5.219525 37 H 3.803687 4.604053 7.097706 3.868432 5.975429 38 H 5.274266 4.631005 6.428561 0.978354 2.458103 39 H 6.526181 4.507134 4.507779 2.343183 3.881836 40 H 6.965535 2.577662 2.617302 5.860011 5.263769 41 H 8.407435 5.207493 2.604508 4.775191 5.489105 42 H 5.951851 3.511333 6.179985 4.903461 2.135798 43 H 2.456151 6.851221 11.163684 6.238138 6.767986 44 H 8.092546 6.452106 7.222646 4.647247 3.142559 45 H 4.453498 8.719322 12.727738 7.091788 7.993317 46 H 4.932866 7.479377 10.220550 4.023582 6.062748 47 H 6.798887 10.878723 14.592079 8.554465 9.661687 48 H 7.142470 9.934069 12.483473 6.266707 8.155783 6 7 8 9 10 6 N 0.000000 7 N 5.099145 0.000000 8 N 6.971584 2.262628 0.000000 9 N 7.635922 10.678059 12.654452 0.000000 10 C 3.247926 3.008646 4.535280 10.418188 0.000000 11 C 2.506503 4.490352 5.986319 10.083594 1.572289 12 C 3.588694 2.448246 3.626090 10.448436 1.555465 13 C 4.697791 3.474732 4.469073 11.871890 1.542531 14 C 3.052684 5.432338 7.084878 10.151404 2.571757 15 C 1.299681 4.923477 6.532721 8.897987 2.578676 16 C 5.543230 4.368814 4.761966 12.968862 2.584910 17 C 5.535987 3.759307 4.790667 12.278189 2.560898 18 C 1.384992 6.019963 7.783109 6.883192 4.474653 19 C 6.878630 5.298622 5.325757 14.272942 3.879403 20 C 6.873560 4.793724 5.347843 13.638117 3.858754 21 C 6.066349 2.209489 1.327727 12.263389 3.632450 22 C 2.321174 6.534794 8.005262 7.793399 4.860097 23 C 7.429226 5.449914 5.576349 14.553649 4.346319 24 C 2.464018 6.716455 8.609199 5.409055 5.580444 25 C 6.409003 1.327039 1.358975 11.699032 4.164845 26 C 3.758094 7.887661 9.665199 4.843260 6.870432 27 C 2.842983 6.520593 8.595658 4.844605 5.642105 28 C 4.895531 8.738540 10.580601 3.518646 7.969955 29 C 4.231195 7.522112 9.609471 3.519432 6.934518 30 C 5.092199 8.581218 10.561404 2.596032 8.005078 31 C 6.489828 9.707747 11.690745 1.164388 9.323642 32 H 3.335454 5.006821 6.148107 10.969887 2.149571 33 H 2.960309 2.748120 4.170346 9.471725 2.167650 34 H 4.078112 3.319254 3.931871 11.139673 2.198862 35 H 2.833719 5.339134 7.229714 9.377014 2.852169 36 H 4.090207 5.569125 7.053684 11.120545 2.787188 37 H 3.282472 6.432978 8.041198 10.195086 3.518889 38 H 3.802376 1.946272 4.084272 9.738843 1.947721 39 H 5.318185 3.597279 5.010370 11.586781 2.724945 40 H 7.605194 6.133806 5.883538 15.106784 4.740365 41 H 7.619206 5.365856 5.930106 14.055386 4.728725 42 H 6.420874 3.239037 2.154766 12.876737 4.037705 43 H 3.364359 7.402981 8.757487 7.762419 5.882479 44 H 7.112473 2.106060 2.154264 11.849407 5.001591 45 H 4.121035 8.298311 9.917502 5.643122 7.162193 46 H 2.463224 5.790879 7.951687 5.661327 4.864659 47 H 5.861107 9.681589 11.444364 3.501384 8.947133 48 H 4.858510 7.658396 9.807646 3.502877 7.258691 11 12 13 14 15 11 C 0.000000 12 C 2.561712 0.000000 13 C 2.542707 2.545198 0.000000 14 C 1.539886 3.930140 3.091939 0.000000 15 C 1.512552 2.932133 3.900481 2.498990 0.000000 16 C 3.172369 3.119880 1.398457 3.835716 4.511478 17 C 3.594005 3.656997 1.400551 3.659085 4.952316 18 C 3.694660 4.482198 5.950963 4.304949 2.232349 19 C 4.456071 4.424612 2.458253 4.858187 5.851891 20 C 4.769571 4.824640 2.447688 4.713278 6.205621 21 C 4.945175 2.547047 3.673248 6.174945 5.473205 22 C 3.934273 4.640029 6.242799 4.770046 2.452433 23 C 5.093460 5.108238 2.803846 5.203542 6.558825 24 C 4.961902 5.594671 7.086164 5.364500 3.597773 25 C 5.687445 3.498314 4.297130 6.631384 6.185519 26 C 6.197217 6.731648 8.383697 6.645745 4.749417 27 C 5.243368 5.845604 7.101817 5.413019 4.136703 28 C 7.391025 7.857643 9.488608 7.725514 5.999040 29 C 6.608494 7.110461 8.372559 6.689815 5.525131 30 C 7.575324 8.030565 9.491233 7.751804 6.330982 31 C 8.952322 9.352142 10.791757 9.061632 7.744191 32 H 1.093128 2.830285 2.646126 2.154170 2.110696 33 H 2.802969 1.091816 3.480624 4.167382 2.591988 34 H 2.785316 1.089090 2.835768 4.261443 3.158273 35 H 2.175961 4.215079 3.563180 1.090652 2.763093 36 H 2.180692 4.266117 2.720104 1.092642 3.454161 37 H 2.170821 4.725019 4.032985 1.093263 2.722937 38 H 3.239033 2.426831 2.754484 3.807055 3.775707 39 H 3.788328 3.890928 2.134807 3.679787 4.986278 40 H 5.162720 5.107667 3.433480 5.629213 6.487050 41 H 5.654590 5.731426 3.432506 5.422753 7.065293 42 H 5.136383 2.885031 3.972590 6.450865 5.660104 43 H 4.968143 5.525835 7.247359 5.805934 3.511961 44 H 6.536569 4.482282 5.099357 7.350626 7.022168 45 H 6.385064 6.907941 8.651338 6.952435 4.881169 46 H 4.591475 5.252034 6.259918 4.652744 3.729496 47 H 8.330039 8.756974 10.470848 8.700423 6.895235 48 H 7.068985 7.539752 8.619561 7.016976 6.153337 16 17 18 19 20 16 C 0.000000 17 C 2.375938 0.000000 18 C 6.678765 6.870523 0.000000 19 C 1.387720 2.791024 8.040587 0.000000 20 C 2.762377 1.394902 8.206169 2.430426 0.000000 21 C 3.826791 4.349441 6.857091 4.593448 5.042844 22 C 6.702122 7.351827 1.374881 8.054114 8.616357 23 C 2.371272 2.391719 8.695388 1.389622 1.388677 24 C 7.953200 7.850909 1.474322 9.308438 9.221951 25 C 4.973842 4.409881 7.280072 5.658614 5.154599 26 C 9.168331 9.211592 2.517441 10.537419 10.579334 27 C 8.155918 7.634523 2.491057 9.463094 9.009808 28 C 10.365595 10.207979 3.789893 11.727986 11.589551 29 C 9.478260 8.804404 3.773234 10.769030 10.170313 30 C 10.512596 10.033165 4.287182 11.841242 11.411620 31 C 11.859748 11.252480 5.718810 13.174444 12.621923 32 H 2.750571 3.872443 4.322334 3.983357 4.840810 33 H 4.150643 4.513106 3.653060 5.485912 5.770725 34 H 2.899788 4.131335 4.827105 4.176190 5.125490 35 H 4.570112 3.870824 4.129229 5.591897 5.020618 36 H 3.370899 3.037289 5.372327 4.156677 3.878295 37 H 4.549398 4.661593 4.313487 5.514258 5.606736 38 H 4.047003 2.924473 4.970574 5.107611 4.249338 39 H 3.356869 1.083080 6.672290 3.874062 2.149520 40 H 2.155519 3.873957 8.685592 1.082994 3.416409 41 H 3.846108 2.168186 8.978434 3.405597 1.083817 42 H 3.751339 4.831157 7.133409 4.443594 5.401927 43 H 7.623852 8.393488 2.219396 8.964058 9.644192 44 H 5.864374 4.969743 7.982772 6.449260 5.625043 45 H 9.291548 9.602281 2.749729 10.662267 10.943666 46 H 7.397431 6.678847 2.680255 8.660236 8.042715 47 H 11.294940 11.236286 4.663906 12.665809 12.616489 48 H 9.816142 8.885067 4.639968 11.053243 10.218906 21 22 23 24 25 21 C 0.000000 22 C 6.941192 0.000000 23 C 5.127254 8.898302 0.000000 24 C 7.831673 2.544724 9.851271 0.000000 25 C 2.098718 7.726825 5.712674 7.949920 0.000000 26 C 8.877145 3.035050 11.155385 1.407176 9.066840 27 C 7.983387 3.787122 9.814859 1.406609 7.744396 28 C 9.904907 4.421381 12.262705 2.432040 9.878207 29 C 9.109523 4.971318 11.051792 2.432478 8.674900 30 C 10.017094 5.234060 12.223360 2.813024 9.705710 31 C 11.237253 6.641986 13.496376 4.244667 10.773253 32 H 4.989448 4.227393 4.858749 5.705430 6.084028 33 H 3.205913 3.879332 6.150461 4.670037 3.884037 34 H 2.655528 4.673406 5.115906 6.082062 4.152593 35 H 6.453352 4.889868 5.752507 4.938954 6.580709 36 H 6.207589 5.794574 4.344839 6.429781 6.651546 37 H 7.054079 4.629400 5.959058 5.384678 7.646450 38 H 3.703605 5.725175 5.155064 5.651456 3.171739 39 H 4.722051 7.343507 3.376714 7.483958 4.337712 40 H 5.106780 8.547931 2.165205 10.017704 6.407256 41 H 5.821949 9.490797 2.146912 9.899079 5.618083 42 H 1.080731 7.011464 5.210643 8.224808 3.157569 43 H 7.688801 1.079843 9.871257 2.952121 8.542462 44 H 3.143507 8.543495 6.314987 8.510203 1.081166 45 H 9.038172 2.737166 11.397884 2.167684 9.455198 46 H 7.382040 4.053957 8.913914 2.150207 7.037705 47 H 10.756410 5.079445 13.251092 3.414178 10.789540 48 H 9.427035 5.912523 11.204472 3.414827 8.764404 26 27 28 29 30 26 C 0.000000 27 C 2.419096 0.000000 28 C 1.387589 2.794227 0.000000 29 C 2.794507 1.388632 2.431337 0.000000 30 C 2.418773 2.418479 1.406620 1.405350 0.000000 31 C 3.727420 3.728150 2.459418 2.459486 1.431644 32 H 6.831091 6.160167 8.101402 7.542360 8.420068 33 H 5.752232 4.976806 6.852214 6.213357 7.058207 34 H 7.113151 6.536385 8.329771 7.841615 8.659332 35 H 6.280494 4.732854 7.225825 5.923682 7.079557 36 H 7.727717 6.404368 8.792579 7.650162 8.765802 37 H 6.549434 5.583888 7.653688 6.842054 7.788310 38 H 6.978450 5.299678 7.830043 6.372298 7.572339 39 H 8.874175 7.088360 9.762966 8.165758 9.454165 40 H 11.187606 10.281384 12.427166 11.614844 12.630736 41 H 11.281828 9.557382 12.220060 10.640976 11.935043 42 H 9.202599 8.537856 10.311166 9.720653 10.554285 43 H 2.924722 4.330844 4.263967 5.333244 5.312517 44 H 9.624175 8.154502 10.322161 8.961300 10.023305 45 H 1.084422 3.408798 2.131953 3.878829 3.394152 46 H 3.397827 1.083164 3.877344 2.147721 3.402626 47 H 2.148398 3.878608 1.084386 3.413920 2.161983 48 H 3.879021 2.149803 3.414071 1.084518 2.160669 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.375714 3.257243 0.000000 34 H 10.019934 2.626233 1.778247 0.000000 35 H 8.324741 3.063782 4.287435 4.773446 0.000000 36 H 10.049576 2.500753 4.735933 4.551236 1.775446 37 H 9.102624 2.478698 4.868585 4.902470 1.773738 38 H 8.738134 4.050861 2.619332 3.475290 3.510642 39 H 10.604610 4.333894 4.555780 4.592505 3.574970 40 H 13.990781 4.506502 6.160318 4.656296 6.458544 41 H 13.083047 5.820459 6.625526 6.124740 5.583862 42 H 11.821008 4.953519 3.587980 2.556187 6.885613 43 H 6.649950 5.160442 4.728695 5.464254 5.942103 44 H 10.992088 7.017001 4.780554 5.205162 7.180820 45 H 4.589415 6.864705 5.945698 7.128973 6.746264 46 H 4.604355 5.594398 4.503502 6.038592 3.872191 47 H 2.681675 8.978633 7.733109 9.164114 8.246079 48 H 2.681908 8.069330 6.707680 8.365172 6.136073 36 37 38 39 40 36 H 0.000000 37 H 1.771464 0.000000 38 H 4.015049 4.840520 0.000000 39 H 3.198095 4.738657 2.436038 0.000000 40 H 4.955121 6.154852 6.085261 4.956968 0.000000 41 H 4.550280 6.316068 4.796732 2.499787 4.304362 42 H 6.468402 7.229599 4.532037 5.381156 4.740813 43 H 6.825149 5.582887 6.726090 8.406510 9.389820 44 H 7.342442 8.396689 3.698544 4.733598 7.233053 45 H 8.038140 6.764193 7.501067 9.376362 11.223457 46 H 5.573718 4.967547 4.400125 6.076137 9.531373 47 H 9.778464 8.569366 8.855996 10.818085 13.326779 48 H 7.894708 7.251823 6.458960 8.140242 11.957318 41 42 43 44 45 41 H 0.000000 42 H 6.270352 0.000000 43 H 10.537518 7.687680 0.000000 44 H 5.903637 4.173449 9.360603 0.000000 45 H 11.717176 9.241413 2.260282 10.094742 0.000000 46 H 8.543391 7.999811 4.804377 7.424282 4.302486 47 H 13.268897 11.115434 4.710876 11.239583 2.453570 48 H 10.586112 10.127298 6.354861 8.932113 4.963321 46 47 48 46 H 0.000000 47 H 4.961729 0.000000 48 H 2.479034 4.310110 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691051 0.0621391 0.0589583 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6610465578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000027 0.000014 0.000037 Rot= 1.000000 0.000007 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1636 723. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1636 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203858 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003136 -0.000009117 -0.000002789 2 9 0.000001522 -0.000002733 -0.000001971 3 9 0.000005006 0.000001195 0.000001469 4 8 0.000004464 0.000002478 0.000002055 5 7 0.000008613 -0.000003525 -0.000004740 6 7 0.000005580 0.000003171 -0.000009755 7 7 -0.000001028 -0.000004843 0.000005313 8 7 -0.000000595 0.000005005 0.000011185 9 7 0.000006625 0.000005478 -0.000002807 10 6 -0.000000165 0.000006704 -0.000005540 11 6 0.000000176 -0.000003611 0.000000397 12 6 -0.000000884 0.000001327 0.000007807 13 6 -0.000000386 -0.000001420 0.000006370 14 6 0.000000764 0.000002341 -0.000002376 15 6 -0.000004734 -0.000000677 0.000005527 16 6 -0.000005194 -0.000001566 -0.000003498 17 6 -0.000001200 0.000000211 -0.000000910 18 6 -0.000003193 -0.000008604 -0.000005125 19 6 0.000009639 -0.000000888 0.000006314 20 6 0.000002307 0.000002373 0.000000172 21 6 -0.000009022 -0.000000940 0.000001540 22 6 0.000000329 0.000005587 0.000000156 23 6 -0.000010186 0.000000043 -0.000006204 24 6 0.000000342 0.000000205 -0.000000455 25 6 -0.000002435 -0.000002180 0.000005636 26 6 -0.000000693 -0.000002772 0.000003346 27 6 0.000000525 0.000002082 -0.000001684 28 6 0.000006990 0.000000623 0.000001668 29 6 -0.000002021 0.000003749 -0.000004939 30 6 0.000000398 0.000001799 -0.000001013 31 6 -0.000010741 -0.000001307 0.000004202 32 1 -0.000001118 0.000000654 -0.000004300 33 1 -0.000000116 -0.000003415 0.000001371 34 1 0.000002650 -0.000001923 0.000000361 35 1 0.000000333 0.000001549 -0.000003380 36 1 0.000000568 0.000002162 -0.000001395 37 1 -0.000000008 0.000001654 -0.000002900 38 1 -0.000001984 -0.000001302 0.000002073 39 1 -0.000001962 0.000002051 0.000000289 40 1 -0.000001383 -0.000001882 -0.000001772 41 1 -0.000000742 0.000002912 -0.000000013 42 1 0.000001338 -0.000003784 0.000001691 43 1 -0.000001637 -0.000002799 -0.000001362 44 1 0.000000133 0.000000021 0.000005952 45 1 0.000001091 -0.000000609 -0.000004839 46 1 0.000000238 0.000001885 -0.000000114 47 1 -0.000000757 -0.000000582 -0.000001907 48 1 -0.000000584 0.000003221 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011185 RMS 0.000003772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007909 RMS 0.000001783 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= -6.81D-09 DEPred=-9.90D-09 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.08D-03 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00241 0.00326 0.00411 0.00569 Eigenvalues --- 0.00723 0.00962 0.01239 0.01367 0.01463 Eigenvalues --- 0.01739 0.01756 0.01847 0.01999 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02242 0.02347 Eigenvalues --- 0.02407 0.02442 0.02551 0.02902 0.03761 Eigenvalues --- 0.04782 0.04919 0.05073 0.05342 0.05515 Eigenvalues --- 0.05624 0.05742 0.05866 0.06153 0.06697 Eigenvalues --- 0.07392 0.08161 0.08273 0.09395 0.12821 Eigenvalues --- 0.14587 0.15256 0.15979 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16026 0.16112 0.16141 0.16315 0.17186 Eigenvalues --- 0.17856 0.19075 0.19099 0.20261 0.21971 Eigenvalues --- 0.22398 0.22719 0.23403 0.23736 0.23887 Eigenvalues --- 0.24286 0.24427 0.24904 0.24997 0.25027 Eigenvalues --- 0.25140 0.25419 0.25680 0.25750 0.26244 Eigenvalues --- 0.26651 0.27268 0.27923 0.28586 0.30100 Eigenvalues --- 0.31089 0.31794 0.33283 0.33969 0.34428 Eigenvalues --- 0.34522 0.34636 0.34670 0.34787 0.35056 Eigenvalues --- 0.35275 0.35436 0.35451 0.35532 0.35625 Eigenvalues --- 0.35637 0.35659 0.35705 0.35927 0.36117 Eigenvalues --- 0.36505 0.40832 0.40958 0.41153 0.41462 Eigenvalues --- 0.42015 0.42483 0.43715 0.44410 0.45112 Eigenvalues --- 0.45664 0.46148 0.46529 0.46974 0.47089 Eigenvalues --- 0.47465 0.47875 0.48138 0.49424 0.51223 Eigenvalues --- 0.51370 0.52838 0.54120 0.54818 0.60510 Eigenvalues --- 0.62359 0.65444 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.90768272D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06175 -0.20445 0.14270 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33893 -0.00000 0.00001 -0.00003 -0.00002 3.33891 R2 3.25832 -0.00000 -0.00000 0.00001 0.00000 3.25832 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57354 R4 2.54910 -0.00001 -0.00000 -0.00001 -0.00001 2.54909 R5 2.67486 -0.00000 -0.00000 0.00001 0.00000 2.67487 R6 1.84882 -0.00000 -0.00000 -0.00000 -0.00000 1.84882 R7 2.57519 -0.00001 -0.00001 0.00000 -0.00001 2.57518 R8 2.75586 -0.00000 0.00000 -0.00000 -0.00000 2.75586 R9 2.54597 0.00001 0.00000 0.00000 0.00001 2.54598 R10 2.45604 0.00001 -0.00000 0.00001 0.00001 2.45605 R11 2.61726 -0.00000 0.00000 -0.00001 -0.00001 2.61725 R12 2.50774 0.00000 -0.00000 0.00000 0.00000 2.50774 R13 2.50904 -0.00000 0.00000 -0.00000 0.00000 2.50904 R14 2.56809 0.00000 0.00000 -0.00000 -0.00000 2.56809 R15 2.20038 0.00001 0.00000 0.00000 0.00000 2.20038 R16 2.97119 -0.00000 0.00000 -0.00000 -0.00000 2.97119 R17 2.93940 0.00000 0.00000 -0.00000 -0.00000 2.93940 R18 2.91496 0.00000 0.00000 0.00001 0.00001 2.91497 R19 2.90996 -0.00000 -0.00000 -0.00000 -0.00000 2.90996 R20 2.85831 -0.00000 -0.00000 0.00000 -0.00000 2.85831 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 -0.00000 -0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 -0.00001 0.00001 0.00000 2.64270 R25 2.64666 0.00000 0.00000 -0.00001 -0.00000 2.64666 R26 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06103 R27 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06596 R29 2.62241 -0.00000 0.00000 -0.00001 -0.00001 2.62240 R30 2.63598 -0.00000 -0.00000 0.00001 0.00000 2.63598 R31 2.04672 -0.00000 -0.00000 -0.00000 -0.00000 2.04672 R32 2.59815 0.00000 -0.00000 0.00000 0.00000 2.59815 R33 2.78606 0.00000 -0.00000 0.00001 0.00001 2.78607 R34 2.62600 0.00001 -0.00000 0.00001 0.00001 2.62602 R35 2.04656 0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62422 0.00000 0.00000 -0.00001 -0.00000 2.62422 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04228 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 0.00000 0.00000 2.65918 R41 2.65811 0.00000 0.00000 0.00000 0.00000 2.65811 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.62216 0.00000 0.00000 -0.00000 0.00000 2.62216 R44 2.04926 -0.00000 -0.00000 -0.00000 -0.00001 2.04926 R45 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R46 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R47 2.65813 0.00000 -0.00000 0.00001 0.00001 2.65813 R48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 0.00000 0.00000 0.00000 0.00000 2.65573 R50 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R51 2.70541 -0.00000 -0.00000 -0.00001 -0.00001 2.70541 A1 1.55760 -0.00000 -0.00000 0.00000 0.00000 1.55760 A2 1.87623 -0.00000 -0.00000 -0.00002 -0.00002 1.87622 A3 2.10103 0.00000 0.00000 0.00001 0.00002 2.10105 A4 1.90650 -0.00000 -0.00000 -0.00000 -0.00000 1.90650 A5 2.27549 -0.00000 0.00000 -0.00001 -0.00001 2.27547 A6 1.96299 -0.00000 -0.00000 -0.00001 -0.00001 1.96298 A7 1.79267 -0.00000 0.00001 -0.00000 0.00000 1.79267 A8 1.79290 -0.00000 -0.00000 0.00000 -0.00000 1.79290 A9 1.87054 0.00000 0.00000 -0.00001 -0.00000 1.87053 A10 1.90412 -0.00000 0.00001 -0.00001 -0.00000 1.90412 A11 1.93068 0.00000 0.00000 0.00002 0.00003 1.93070 A12 1.91940 -0.00000 -0.00001 -0.00001 -0.00002 1.91939 A13 1.90998 -0.00000 -0.00000 -0.00001 -0.00001 1.90996 A14 1.92828 0.00000 -0.00000 0.00001 0.00001 1.92829 A15 1.94513 0.00000 0.00001 -0.00000 0.00000 1.94513 A16 1.97936 -0.00000 -0.00001 -0.00000 -0.00001 1.97935 A17 1.85191 -0.00000 -0.00001 -0.00001 -0.00001 1.85190 A18 1.91818 -0.00000 -0.00000 -0.00000 -0.00000 1.91818 A19 1.89557 -0.00000 0.00000 0.00000 0.00000 1.89558 A20 1.86923 0.00000 0.00001 0.00001 0.00002 1.86925 A21 1.95463 -0.00000 0.00000 -0.00001 -0.00001 1.95462 A22 1.88938 0.00000 0.00000 0.00001 0.00001 1.88939 A23 1.87324 0.00000 0.00000 -0.00000 0.00000 1.87324 A24 1.89661 -0.00000 -0.00000 -0.00001 -0.00001 1.89660 A25 1.94213 0.00000 0.00000 0.00000 0.00001 1.94214 A26 1.90674 -0.00000 -0.00000 -0.00000 -0.00001 1.90673 A27 2.14591 0.00000 0.00001 -0.00001 -0.00001 2.14590 A28 2.10966 0.00000 -0.00000 0.00001 0.00001 2.10967 A29 2.02761 -0.00000 -0.00000 0.00000 -0.00000 2.02761 A30 1.92786 0.00000 0.00001 0.00000 0.00001 1.92787 A31 1.93234 -0.00000 0.00000 -0.00001 -0.00001 1.93233 A32 1.91810 -0.00000 -0.00000 -0.00001 -0.00001 1.91809 A33 1.89925 0.00000 -0.00000 0.00001 0.00001 1.89925 A34 1.89577 0.00000 -0.00000 0.00001 0.00001 1.89577 A35 1.88968 0.00000 -0.00000 0.00000 0.00000 1.88968 A36 1.97862 0.00000 0.00000 0.00001 0.00001 1.97863 A37 2.10653 0.00000 -0.00001 0.00002 0.00002 2.10655 A38 2.19742 -0.00000 0.00001 -0.00003 -0.00002 2.19739 A39 2.08122 -0.00000 -0.00000 -0.00001 -0.00001 2.08121 A40 2.04051 0.00000 -0.00000 0.00001 0.00001 2.04051 A41 2.16146 0.00000 0.00000 -0.00000 0.00000 2.16146 A42 2.13334 0.00000 0.00000 0.00000 0.00000 2.13334 A43 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 A44 2.09090 -0.00000 -0.00001 -0.00000 -0.00001 2.09089 A45 1.99841 0.00000 -0.00000 0.00001 0.00001 1.99842 A46 2.07685 0.00000 -0.00000 0.00000 0.00000 2.07685 A47 2.20792 -0.00000 0.00000 -0.00001 -0.00001 2.20791 A48 2.04645 0.00000 0.00000 0.00000 0.00000 2.04645 A49 2.11166 0.00000 -0.00000 0.00001 0.00001 2.11168 A50 2.12507 -0.00000 0.00000 -0.00002 -0.00002 2.12505 A51 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A52 2.12088 0.00000 -0.00000 0.00000 0.00000 2.12088 A53 2.09481 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A54 1.92941 0.00000 0.00000 -0.00000 0.00000 1.92942 A55 2.14368 -0.00000 -0.00001 -0.00000 -0.00001 2.14368 A56 2.21007 0.00000 0.00000 0.00000 0.00001 2.21008 A57 1.92713 0.00000 0.00000 -0.00001 -0.00000 1.92712 A58 2.10427 -0.00000 -0.00001 0.00000 -0.00000 2.10427 A59 2.25178 0.00000 0.00000 0.00001 0.00001 2.25179 A60 2.06876 0.00000 0.00000 -0.00001 -0.00000 2.06876 A61 2.08442 0.00000 -0.00000 0.00001 0.00001 2.08443 A62 2.13000 -0.00000 -0.00000 -0.00000 -0.00000 2.13000 A63 2.12503 0.00000 0.00000 -0.00000 0.00000 2.12503 A64 2.08867 -0.00000 -0.00000 -0.00000 -0.00001 2.08866 A65 2.06948 0.00000 -0.00000 0.00001 0.00001 2.06949 A66 2.00326 0.00000 -0.00000 0.00000 -0.00000 2.00326 A67 2.12312 -0.00000 0.00000 -0.00001 -0.00001 2.12311 A68 2.15680 -0.00000 0.00000 0.00001 0.00001 2.15681 A69 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A70 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A71 2.07119 -0.00000 -0.00000 0.00000 0.00000 2.07119 A72 2.11128 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14046 D115 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D116 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D119 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13913 D120 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D121 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D124 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000889 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-2.961251D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762169 -1.783734 2.572716 2 9 0 -3.576402 -1.129701 1.747083 3 9 0 -7.050921 -1.125825 -1.413586 4 8 0 -0.882230 0.268485 -1.283845 5 7 0 -2.117387 2.064304 0.707173 6 7 0 1.550345 -1.022629 0.242021 7 7 0 -1.795662 2.769005 -0.413951 8 7 0 -3.443503 3.817776 0.728060 9 7 0 8.663214 1.007787 -1.653172 10 6 0 -1.572417 -0.219544 -0.148483 11 6 0 -0.893774 -1.578064 0.258896 12 6 0 -1.438300 0.809752 1.009976 13 6 0 -3.058156 -0.467476 -0.480941 14 6 0 -0.817319 -2.549171 -0.933726 15 6 0 0.478705 -1.404534 0.870452 16 6 0 -3.987059 -0.905967 0.468033 17 6 0 -3.548154 -0.264558 -1.777193 18 6 0 2.664456 -0.994331 1.064303 19 6 0 -5.327161 -1.134649 0.189498 20 6 0 -4.885712 -0.480190 -2.109151 21 6 0 -3.100330 2.706277 1.368110 22 6 0 2.424339 -1.376024 2.363131 23 6 0 -5.753144 -0.911818 -1.114324 24 6 0 3.959068 -0.571842 0.499396 25 6 0 -2.622084 3.805600 -0.354499 26 6 0 5.141368 -0.590289 1.262270 27 6 0 4.026983 -0.135974 -0.836254 28 6 0 6.350541 -0.185573 0.714993 29 6 0 5.231546 0.270690 -1.394776 30 6 0 6.404886 0.249408 -0.621579 31 6 0 7.650215 0.667506 -1.190737 32 1 0 -1.534565 -2.018782 1.027064 33 1 0 -0.379129 1.023376 1.166770 34 1 0 -1.867183 0.423420 1.933513 35 1 0 -0.166802 -2.147316 -1.711455 36 1 0 -1.809853 -2.719527 -1.357656 37 1 0 -0.415273 -3.511220 -0.605027 38 1 0 -1.068556 1.226504 -1.352079 39 1 0 -2.851028 0.064361 -2.538039 40 1 0 -6.007367 -1.472672 0.961467 41 1 0 -5.252497 -0.319656 -3.116304 42 1 0 -3.521624 2.338524 2.292904 43 1 0 3.113624 -1.437724 3.192070 44 1 0 -2.624381 4.573599 -1.115481 45 1 0 5.123526 -0.927068 2.292914 46 1 0 3.119894 -0.119854 -1.428008 47 1 0 7.254391 -0.205444 1.313785 48 1 0 5.270298 0.605598 -2.425559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464597 0.000000 3 F 8.795898 4.697034 0.000000 4 O 4.667838 4.289524 6.325636 0.000000 5 N 5.155530 3.662213 6.246142 2.952072 0.000000 6 N 2.575391 5.344175 8.759763 3.148438 4.816407 7 N 6.015822 4.800106 6.617153 2.800656 1.362729 8 N 7.243434 5.053078 6.483772 4.817193 2.198564 9 N 9.384947 12.881723 15.860130 9.581152 11.086425 10 C 3.911766 2.904739 5.695246 1.415478 2.499020 11 C 2.852755 3.100358 6.396262 2.406226 3.868465 12 C 3.743045 2.979310 6.412615 2.421528 1.458338 13 C 5.064804 2.381431 4.152761 2.433300 2.950689 14 C 3.921200 4.100509 6.412018 2.840067 5.066249 15 C 1.766875 4.157873 7.873358 3.048300 4.335803 16 C 5.268333 1.361861 3.602232 3.753449 3.517864 17 C 6.309397 3.629021 3.625377 2.763092 3.693612 18 C 2.552874 6.279556 10.027251 4.437057 5.687601 19 C 6.571224 2.343343 2.353997 4.888449 4.561133 20 C 7.451018 4.123918 2.364060 4.155660 4.697845 21 C 6.044020 3.883941 6.166847 4.230327 1.347273 22 C 1.724228 6.037308 10.203271 5.190207 5.933408 23 C 7.536830 3.601851 1.348919 5.014744 5.039234 24 C 3.998437 7.658410 11.188666 5.227262 6.626896 25 C 7.159777 5.448355 6.712317 4.049933 2.100947 26 C 4.724295 8.747887 12.493955 6.595751 7.748841 27 C 4.999520 8.091514 11.137013 4.946140 6.706465 28 C 6.102061 10.025007 13.601988 7.517612 8.761724 29 C 6.319571 9.455809 12.361618 6.114783 7.851246 30 C 6.795398 10.350778 13.549069 7.317172 8.814111 31 C 8.222976 11.742984 14.811789 8.542278 10.047844 32 H 2.778359 2.340511 6.097895 3.316237 4.136859 33 H 3.340526 3.898084 7.469277 2.613137 2.077571 34 H 3.491934 2.316975 6.361947 3.368313 2.063737 35 H 4.398784 4.962096 6.965864 2.555539 5.233764 36 H 4.789450 3.909942 5.478303 3.129560 5.219496 37 H 3.803765 4.603997 7.097584 3.868463 5.975410 38 H 5.274192 4.630961 6.428524 0.978353 2.458145 39 H 6.526137 4.507131 4.507775 2.343253 3.881933 40 H 6.965594 2.577676 2.617286 5.860041 5.263725 41 H 8.407419 5.207495 2.604512 4.775254 5.489185 42 H 5.951654 3.511340 6.180268 4.903529 2.135795 43 H 2.456148 6.851227 11.163661 6.237933 6.767746 44 H 8.092416 6.451996 7.222641 4.647305 3.142558 45 H 4.453492 8.719388 12.727717 7.091661 7.993353 46 H 4.932865 7.479397 10.220453 4.023505 6.062892 47 H 6.798886 10.878790 14.592039 8.554349 9.661779 48 H 7.142471 9.934098 12.483363 6.266638 8.155963 6 7 8 9 10 6 N 0.000000 7 N 5.099270 0.000000 8 N 6.971676 2.262629 0.000000 9 N 7.635919 10.678280 12.654600 0.000000 10 C 3.247935 3.008610 4.535333 10.418186 0.000000 11 C 2.506494 4.490338 5.986344 10.083584 1.572288 12 C 3.588785 2.448254 3.626089 10.448549 1.555463 13 C 4.697781 3.474649 4.469178 11.871860 1.542536 14 C 3.052629 5.432340 7.084941 10.151358 2.571759 15 C 1.299688 4.923501 6.532726 8.897987 2.578669 16 C 5.543242 4.368699 4.762018 12.968862 2.584911 17 C 5.535936 3.759277 4.790897 12.278101 2.560909 18 C 1.384988 6.020015 7.783096 6.883186 4.474622 19 C 6.878619 5.298504 5.325855 14.272914 3.879400 20 C 6.873506 4.793681 5.348107 13.638013 3.858766 21 C 6.066432 2.209488 1.327727 12.263523 3.632493 22 C 2.321177 6.534666 8.005035 7.793382 4.860012 23 C 7.429192 5.449829 5.576548 14.553578 4.346328 24 C 2.464021 6.716575 8.609244 5.409045 5.580430 25 C 6.409118 1.327041 1.358975 11.699242 4.164856 26 C 3.758095 7.887773 9.665217 4.843248 6.870415 27 C 2.842986 6.520770 8.595777 4.844603 5.642101 28 C 4.895533 8.738688 10.580655 3.518633 7.969944 29 C 4.231196 7.522317 9.609617 3.519435 6.934515 30 C 5.092195 8.581402 10.561512 2.596030 8.005067 31 C 6.489820 9.707950 11.690875 1.164390 9.323632 32 H 3.335458 5.006755 6.148077 10.969890 2.149558 33 H 2.960434 2.748175 4.170314 9.471869 2.167644 34 H 4.078199 3.319258 3.931864 11.139797 2.198863 35 H 2.833651 5.339186 7.229822 9.376953 2.852181 36 H 4.090154 5.569090 7.053748 11.120492 2.787183 37 H 3.282412 6.432978 8.041236 10.195046 3.518884 38 H 3.802420 1.946298 4.084366 9.738883 1.947710 39 H 5.318117 3.597311 5.010645 11.586665 2.724963 40 H 7.605205 6.133682 5.883597 15.106786 4.740369 41 H 7.619133 5.365841 5.930425 14.055244 4.728739 42 H 6.420930 3.239032 2.154768 12.876827 4.037758 43 H 3.364363 7.402773 8.757142 7.762400 5.882367 44 H 7.112588 2.106057 2.154268 11.849638 5.001593 45 H 4.121033 8.298387 9.917474 5.643107 7.162169 46 H 2.463226 5.791072 7.951839 5.661331 4.864660 47 H 5.861110 9.681729 11.444401 3.501364 8.947121 48 H 4.858514 7.658635 9.807840 3.502887 7.258698 11 12 13 14 15 11 C 0.000000 12 C 2.561698 0.000000 13 C 2.542698 2.545207 0.000000 14 C 1.539884 3.930135 3.091897 0.000000 15 C 1.512552 2.932138 3.900478 2.498986 0.000000 16 C 3.172359 3.119867 1.398459 3.835662 4.511492 17 C 3.593980 3.657040 1.400551 3.659010 4.952289 18 C 3.694648 4.482217 5.950936 4.304928 2.232342 19 C 4.456047 4.424604 2.458250 4.858105 5.851890 20 C 4.769543 4.824682 2.447691 4.713187 6.205595 21 C 4.945182 2.547040 3.673346 6.174976 5.473201 22 C 3.934273 4.639895 6.242753 4.770104 2.452427 23 C 5.093436 5.108261 2.803850 5.203452 6.558814 24 C 4.961895 5.594736 7.086141 5.364470 3.597775 25 C 5.687455 3.498320 4.297129 6.631425 6.185539 26 C 6.197210 6.731701 8.383679 6.645718 4.749416 27 C 5.243361 5.845706 7.101784 5.412974 4.136710 28 C 7.391018 7.857717 9.488588 7.725482 5.999040 29 C 6.608485 7.110575 8.372524 6.689765 5.525137 30 C 7.575310 8.030661 9.491199 7.751756 6.330979 31 C 8.952306 9.352245 10.791720 9.061578 7.744186 32 H 1.093127 2.830223 2.646122 2.154171 2.110707 33 H 2.802960 1.091816 3.480628 4.167396 2.591994 34 H 2.785284 1.089089 2.835789 4.261405 3.158275 35 H 2.175964 4.215109 3.563139 1.090652 2.763087 36 H 2.180683 4.266093 2.720042 1.092640 3.454153 37 H 2.170810 4.724999 4.032940 1.093261 2.722932 38 H 3.239042 2.426870 2.754443 3.807081 3.775715 39 H 3.788304 3.890992 2.134808 3.679721 4.986240 40 H 5.162707 5.107659 3.433483 5.629139 6.487068 41 H 5.654559 5.731479 3.432510 5.422656 7.065258 42 H 5.136384 2.885011 3.972738 6.450889 5.660078 43 H 4.968143 5.525640 7.247293 5.806016 3.511952 44 H 6.536579 4.482287 5.099336 7.350671 7.022189 45 H 6.385055 6.907968 8.651324 6.952414 4.881161 46 H 4.591466 5.252149 6.259879 4.652692 3.729504 47 H 8.330035 8.757043 10.470832 8.700394 6.895236 48 H 7.068979 7.539885 8.619523 7.016923 6.153348 16 17 18 19 20 16 C 0.000000 17 C 2.375938 0.000000 18 C 6.678772 6.870458 0.000000 19 C 1.387714 2.791020 8.040579 0.000000 20 C 2.762379 1.394903 8.206106 2.430428 0.000000 21 C 3.826844 4.349637 6.857081 4.593541 5.043065 22 C 6.702118 7.351756 1.374883 8.054111 8.616303 23 C 2.371275 2.391719 8.695355 1.389628 1.388676 24 C 7.953211 7.850839 1.474326 9.308428 9.221879 25 C 4.973789 4.409971 7.280099 5.658571 5.154688 26 C 9.168351 9.211528 2.517446 10.537423 10.579270 27 C 8.155914 7.634436 2.491059 9.463062 9.009711 28 C 10.365613 10.207908 3.789898 11.727984 11.589476 29 C 9.478252 8.804310 3.773234 10.768993 10.170205 30 C 10.512595 10.033076 4.287178 11.841215 11.411519 31 C 11.859742 11.252385 5.718802 13.174411 12.621813 32 H 2.750564 3.872428 4.322345 3.983339 4.840795 33 H 4.150633 4.513138 3.653088 5.485905 5.770759 34 H 2.899789 4.131382 4.827142 4.176197 5.125540 35 H 4.570063 3.870742 4.129192 5.591817 5.020516 36 H 3.370811 3.037199 5.372302 4.156559 3.878181 37 H 4.549336 4.661516 4.313481 5.514164 5.606635 38 H 4.046962 2.924448 4.970552 5.107565 4.249311 39 H 3.356870 1.083079 6.672200 3.874057 2.149516 40 H 2.155522 3.873955 8.685614 1.082994 3.416405 41 H 3.846111 2.168188 8.978352 3.405600 1.083818 42 H 3.751467 4.831400 7.133370 4.443783 5.402219 43 H 7.623834 8.393401 2.219402 8.964047 9.644127 44 H 5.864303 4.969807 7.982799 6.449192 5.625103 45 H 9.291576 9.602225 2.749733 10.662284 10.943615 46 H 7.397414 6.678753 2.680251 8.660189 8.042607 47 H 11.294965 11.236219 4.663913 12.665816 12.616421 48 H 9.816128 8.884968 4.639970 11.053195 10.218786 21 22 23 24 25 21 C 0.000000 22 C 6.940982 0.000000 23 C 5.127427 8.898281 0.000000 24 C 7.831720 2.544722 9.851230 0.000000 25 C 2.098717 7.726651 5.712696 7.950013 0.000000 26 C 8.877170 3.035049 11.155356 1.407178 9.066917 27 C 7.983496 3.787118 9.814792 1.406612 7.744558 28 C 9.904965 4.421378 12.262667 2.432042 9.878324 29 C 9.109654 4.971312 11.051715 2.432478 8.675095 30 C 10.017195 5.234049 12.223294 2.813016 9.705875 31 C 11.237371 6.641970 13.496301 4.244656 10.773442 32 H 4.989401 4.227427 4.858736 5.705442 6.083982 33 H 3.205874 3.879154 6.150480 4.670125 3.884054 34 H 2.655517 4.673300 5.115942 6.082141 4.152592 35 H 6.453423 4.889904 5.752411 4.938905 6.580801 36 H 6.207615 5.794622 4.344717 6.429747 6.651565 37 H 7.054082 4.629517 5.958954 5.384659 7.646478 38 H 3.703683 5.725055 5.155028 5.651461 3.171806 39 H 4.722274 7.343411 3.376709 7.483861 4.337872 40 H 5.106842 8.547963 2.165201 10.017726 6.407188 41 H 5.822204 9.490730 2.146911 9.898981 5.618218 42 H 1.080729 7.011225 5.210912 8.224820 3.157567 43 H 7.688485 1.079842 9.871230 2.952121 8.542186 44 H 3.143507 8.543320 6.314979 8.510299 1.081166 45 H 9.038156 2.737170 11.397870 2.167684 9.455232 46 H 7.382174 4.053948 8.913833 2.150207 7.037892 47 H 10.756455 5.079447 13.251062 3.414181 10.789644 48 H 9.427205 5.912517 11.204381 3.414828 8.764645 26 27 28 29 30 26 C 0.000000 27 C 2.419104 0.000000 28 C 1.387589 2.794235 0.000000 29 C 2.794515 1.388630 2.431347 0.000000 30 C 2.418771 2.418476 1.406623 1.405351 0.000000 31 C 3.727413 3.728143 2.459412 2.459483 1.431640 32 H 6.831105 6.160174 8.101415 7.542364 8.420070 33 H 5.752298 4.976950 6.852308 6.213513 7.058334 34 H 7.113225 6.536492 8.329865 7.841734 8.659440 35 H 6.280450 4.732791 7.225776 5.923614 7.079491 36 H 7.727687 6.404316 8.792543 7.650103 8.765747 37 H 6.549420 5.583851 7.653666 6.842011 7.788270 38 H 6.978447 5.299711 7.830054 6.372338 7.572362 39 H 8.874081 7.088247 9.762866 8.165637 9.454046 40 H 11.187644 10.281379 12.427198 11.614834 12.630740 41 H 11.281738 9.557255 12.219955 10.640834 11.934909 42 H 9.202586 8.537930 10.311184 9.720747 10.554346 43 H 2.924726 4.330840 4.263968 5.333238 5.312507 44 H 9.624256 8.154672 10.322285 8.961508 10.023483 45 H 1.084419 3.408802 2.131951 3.878834 3.394149 46 H 3.397832 1.083163 3.877350 2.147720 3.402624 47 H 2.148400 3.878615 1.084386 3.413928 2.161986 48 H 3.879028 2.149802 3.414080 1.084518 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823185 0.000000 33 H 8.375850 3.257188 0.000000 34 H 10.020049 2.626145 1.778242 0.000000 35 H 8.324670 3.063785 4.287487 4.773444 0.000000 36 H 10.049515 2.500743 4.735929 4.551176 1.775448 37 H 9.102577 2.478690 4.868586 4.902410 1.773740 38 H 8.738162 4.050848 2.619384 3.475323 3.510694 39 H 10.604486 4.333880 4.555832 4.592565 3.574888 40 H 13.990779 4.506495 6.160313 4.656303 6.458472 41 H 13.082901 5.820442 6.625570 6.124800 5.583748 42 H 11.821085 4.953471 3.587905 2.556161 6.885672 43 H 6.649936 5.160479 4.728444 5.464088 5.942160 44 H 10.992295 7.016957 4.780576 5.205160 7.180917 45 H 4.589406 6.864720 5.945725 7.129025 6.746224 46 H 4.604350 5.594399 4.503667 6.038701 3.872120 47 H 2.681669 8.978650 7.733191 9.164205 8.246032 48 H 2.681907 8.069333 6.707861 8.365306 6.136003 36 37 38 39 40 36 H 0.000000 37 H 1.771463 0.000000 38 H 4.015061 4.840547 0.000000 39 H 3.198028 4.738588 2.436039 0.000000 40 H 4.955008 6.154762 6.085220 4.956964 0.000000 41 H 4.550168 6.315959 4.796714 2.499783 4.304358 42 H 6.468433 7.229587 4.532112 5.381406 4.740976 43 H 6.825222 5.583050 6.725922 8.406395 9.389850 44 H 7.342465 8.396726 3.698596 4.733737 7.232959 45 H 8.038116 6.764184 7.501048 9.376275 11.223511 46 H 5.573658 4.967501 4.400177 6.076020 9.531349 47 H 9.778432 8.569349 8.856001 10.817987 13.326823 48 H 7.894645 7.251775 6.459021 8.140118 11.957294 41 42 43 44 45 41 H 0.000000 42 H 6.270676 0.000000 43 H 10.537440 7.687332 0.000000 44 H 5.903747 4.173451 9.360326 0.000000 45 H 11.717100 9.241358 2.260300 10.094778 0.000000 46 H 8.543255 7.999911 4.804367 7.424478 4.302487 47 H 13.268798 11.115438 4.710884 11.239694 2.453574 48 H 10.585955 10.127430 6.354854 8.932373 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479037 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691017 0.0621385 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6622702387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000002 0.000004 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2342 1804. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3158 594. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001493 -0.000000189 0.000000623 2 9 0.000000282 -0.000002889 -0.000000137 3 9 0.000002290 0.000001045 0.000000475 4 8 -0.000002216 0.000001375 0.000002420 5 7 0.000003485 0.000000161 -0.000001653 6 7 0.000001230 -0.000000930 -0.000005092 7 7 -0.000000539 -0.000003901 0.000004359 8 7 -0.000005068 0.000000834 0.000007725 9 7 0.000002908 0.000003941 -0.000001830 10 6 0.000001058 0.000003191 -0.000003225 11 6 0.000001892 -0.000005055 -0.000001181 12 6 -0.000001317 0.000000494 0.000003150 13 6 0.000001300 -0.000000899 0.000004631 14 6 -0.000000247 0.000002432 -0.000001181 15 6 -0.000002569 -0.000001587 -0.000002325 16 6 -0.000000516 -0.000000613 -0.000004129 17 6 -0.000000287 0.000001102 -0.000000025 18 6 -0.000000152 0.000003115 -0.000000105 19 6 0.000002771 -0.000000976 0.000001336 20 6 0.000002265 0.000002477 -0.000000478 21 6 -0.000002693 0.000000632 0.000002903 22 6 0.000001470 -0.000005337 -0.000003731 23 6 -0.000005265 -0.000000511 -0.000000741 24 6 -0.000000754 0.000000403 -0.000000820 25 6 0.000002399 -0.000002384 0.000007135 26 6 -0.000001531 -0.000002065 0.000000260 27 6 0.000000447 0.000000836 0.000000990 28 6 0.000004261 0.000001054 -0.000001551 29 6 -0.000000664 0.000003041 -0.000003161 30 6 -0.000000142 0.000001250 -0.000000143 31 6 -0.000004495 0.000001373 0.000002535 32 1 -0.000000270 -0.000000790 -0.000003227 33 1 -0.000000088 -0.000002061 0.000001023 34 1 0.000001811 -0.000001505 0.000000711 35 1 0.000000255 0.000001522 -0.000003141 36 1 0.000000175 0.000001377 -0.000002648 37 1 0.000000594 0.000000753 -0.000003747 38 1 -0.000001260 -0.000000270 0.000001999 39 1 -0.000001011 0.000002821 -0.000000130 40 1 -0.000000211 -0.000001818 -0.000001129 41 1 -0.000000290 0.000002870 0.000000446 42 1 0.000000691 -0.000003462 0.000002693 43 1 -0.000000250 -0.000004397 -0.000001728 44 1 -0.000000676 0.000000358 0.000006115 45 1 0.000000647 -0.000001587 -0.000002930 46 1 -0.000000398 0.000002056 -0.000000498 47 1 -0.000000509 -0.000000553 -0.000001748 48 1 -0.000000308 0.000003268 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007725 RMS 0.000002376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005515 RMS 0.000001041 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= -2.89D-09 DEPred=-2.96D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 6.69D-04 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00242 0.00318 0.00422 0.00559 Eigenvalues --- 0.00699 0.00960 0.01250 0.01368 0.01466 Eigenvalues --- 0.01736 0.01747 0.01864 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02115 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02245 0.02393 Eigenvalues --- 0.02415 0.02444 0.02893 0.03169 0.03762 Eigenvalues --- 0.04762 0.04868 0.05092 0.05425 0.05513 Eigenvalues --- 0.05624 0.05771 0.05869 0.06193 0.06846 Eigenvalues --- 0.07713 0.08190 0.08288 0.09400 0.12688 Eigenvalues --- 0.14634 0.15236 0.15961 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16014 0.16087 0.16116 0.16234 0.17206 Eigenvalues --- 0.17933 0.19003 0.19744 0.20310 0.21970 Eigenvalues --- 0.22396 0.22705 0.23217 0.23788 0.23910 Eigenvalues --- 0.24121 0.24369 0.24863 0.24997 0.25004 Eigenvalues --- 0.25113 0.25437 0.25711 0.25774 0.26161 Eigenvalues --- 0.26750 0.27452 0.28034 0.28704 0.30417 Eigenvalues --- 0.31086 0.31926 0.33166 0.34018 0.34433 Eigenvalues --- 0.34531 0.34620 0.34675 0.34793 0.35108 Eigenvalues --- 0.35212 0.35435 0.35454 0.35532 0.35567 Eigenvalues --- 0.35627 0.35647 0.35746 0.35915 0.36124 Eigenvalues --- 0.36292 0.40707 0.40821 0.41135 0.41812 Eigenvalues --- 0.42019 0.42519 0.43779 0.44458 0.45062 Eigenvalues --- 0.45722 0.46135 0.46485 0.46865 0.47090 Eigenvalues --- 0.47358 0.47713 0.48393 0.49338 0.51085 Eigenvalues --- 0.51285 0.53047 0.53878 0.54695 0.59744 Eigenvalues --- 0.62323 0.63657 1.25909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.45535536D-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: 1.28166 -0.28166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33891 0.00000 -0.00001 0.00001 0.00000 3.33891 R2 3.25832 -0.00000 0.00000 -0.00000 -0.00000 3.25832 R3 2.57354 0.00000 -0.00000 0.00000 0.00000 2.57355 R4 2.54909 -0.00000 -0.00000 -0.00000 -0.00001 2.54908 R5 2.67487 -0.00000 0.00000 -0.00001 -0.00001 2.67486 R6 1.84882 -0.00000 -0.00000 -0.00000 -0.00000 1.84882 R7 2.57518 -0.00001 -0.00000 -0.00001 -0.00001 2.57518 R8 2.75586 -0.00000 -0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00001 2.54598 R10 2.45605 0.00000 0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R12 2.50774 0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 -0.00000 0.00000 -0.00000 -0.00000 2.50904 R14 2.56809 0.00000 -0.00000 0.00000 0.00000 2.56809 R15 2.20038 0.00000 0.00000 0.00000 0.00000 2.20038 R16 2.97119 0.00000 -0.00000 0.00001 0.00001 2.97120 R17 2.93940 0.00000 -0.00000 0.00000 0.00000 2.93940 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90996 -0.00000 -0.00000 -0.00000 -0.00000 2.90995 R20 2.85831 -0.00000 -0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 -0.00000 -0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 0.00000 -0.00000 0.00000 0.00000 2.64666 R26 2.06103 0.00000 -0.00000 0.00000 0.00000 2.06103 R27 2.06479 -0.00000 -0.00000 0.00000 -0.00000 2.06479 R28 2.06596 0.00000 -0.00000 0.00000 -0.00000 2.06596 R29 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D116 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D119 3.13913 -0.00000 -0.00000 -0.00001 -0.00001 3.13913 D120 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00084 0.00000 -0.00000 0.00000 0.00000 0.00084 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000560 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-7.599781D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762204 -1.783558 2.572817 2 9 0 -3.576506 -1.129680 1.747057 3 9 0 -7.050823 -1.125920 -1.413832 4 8 0 -0.882187 0.268538 -1.283732 5 7 0 -2.117479 2.064324 0.707230 6 7 0 1.550352 -1.022603 0.242060 7 7 0 -1.795740 2.769022 -0.413887 8 7 0 -3.443626 3.817776 0.728092 9 7 0 8.663217 1.007652 -1.653324 10 6 0 -1.572415 -0.219504 -0.148406 11 6 0 -0.893768 -1.578017 0.259001 12 6 0 -1.438365 0.809796 1.010060 13 6 0 -3.058131 -0.467468 -0.480939 14 6 0 -0.817327 -2.549156 -0.933593 15 6 0 0.478718 -1.404466 0.870531 16 6 0 -3.987086 -0.905970 0.467977 17 6 0 -3.548054 -0.264581 -1.777227 18 6 0 2.664478 -0.994283 1.064321 19 6 0 -5.327164 -1.134685 0.189360 20 6 0 -4.885584 -0.480248 -2.109269 21 6 0 -3.100462 2.706274 1.368137 22 6 0 2.424386 -1.375937 2.363166 23 6 0 -5.753073 -0.911882 -1.114493 24 6 0 3.959088 -0.571839 0.499377 25 6 0 -2.622164 3.805616 -0.354437 26 6 0 5.141432 -0.590438 1.262181 27 6 0 4.026956 -0.135865 -0.836241 28 6 0 6.350602 -0.185754 0.714869 29 6 0 5.231513 0.270766 -1.394799 30 6 0 6.404894 0.249340 -0.621668 31 6 0 7.650219 0.667404 -1.190859 32 1 0 -1.534557 -2.018710 1.027183 33 1 0 -0.379204 1.023449 1.166880 34 1 0 -1.867256 0.423457 1.933589 35 1 0 -0.166827 -2.147323 -1.711349 36 1 0 -1.809868 -2.719532 -1.357498 37 1 0 -0.415268 -3.511191 -0.604871 38 1 0 -1.068557 1.226546 -1.351984 39 1 0 -2.850890 0.064345 -2.538036 40 1 0 -6.007415 -1.472711 0.961288 41 1 0 -5.252306 -0.319736 -3.116448 42 1 0 -3.521776 2.338502 2.292914 43 1 0 3.113685 -1.437622 3.192094 44 1 0 -2.624446 4.573617 -1.115416 45 1 0 5.123627 -0.927317 2.292791 46 1 0 3.119833 -0.119636 -1.427939 47 1 0 7.254486 -0.205741 1.313603 48 1 0 5.270230 0.605760 -2.425555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464733 0.000000 3 F 8.795979 4.697032 0.000000 4 O 4.667771 4.289528 6.325623 0.000000 5 N 5.155501 3.662194 6.246155 2.952071 0.000000 6 N 2.575395 5.344264 8.759729 3.148385 4.816480 7 N 6.015768 4.800072 6.617126 2.800648 1.362724 8 N 7.243408 5.053046 6.483814 4.817209 2.198567 9 N 9.384942 12.881833 15.860030 9.581108 11.086576 10 C 3.911747 2.904751 5.695247 1.415474 2.499016 11 C 2.852759 3.100387 6.396256 2.406226 3.868466 12 C 3.743020 2.979326 6.412639 2.421524 1.458335 13 C 5.064828 2.381429 4.152762 2.433293 2.950685 14 C 3.921221 4.100472 6.411919 2.840107 5.066251 15 C 1.766877 4.157962 7.873366 3.048254 4.335829 16 C 5.268422 1.361862 3.602231 3.753445 3.517857 17 C 6.309397 3.629019 3.625376 2.763078 3.693625 18 C 2.552873 6.279677 10.027245 4.436992 5.687680 19 C 6.571324 2.343341 2.353997 4.888441 4.561132 20 C 7.451044 4.123917 2.364061 4.155644 4.697863 21 C 6.044008 3.883909 6.166881 4.230332 1.347276 22 C 1.724227 6.037462 10.203324 5.190143 5.933470 23 C 7.536902 3.601853 1.348915 5.014735 5.039248 24 C 3.998436 7.658530 11.188634 5.227203 6.627007 25 C 7.159723 5.448321 6.712331 4.049942 2.100938 26 C 4.724293 8.748048 12.493953 6.595718 7.749033 27 C 4.999518 8.091585 11.136921 4.946056 6.706505 28 C 6.102061 10.025162 13.601965 7.517580 8.761923 29 C 6.319569 9.455883 12.361508 6.114709 7.851309 30 C 6.795394 10.350890 13.548992 7.317120 8.814249 31 C 8.222970 11.743093 14.811697 8.542228 10.047987 32 H 2.778379 2.340544 6.097935 3.316235 4.136826 33 H 3.340473 3.898117 7.469295 2.613117 2.077571 34 H 3.491932 2.317017 6.362010 3.368310 2.063738 35 H 4.398807 4.962064 6.965715 2.555578 5.233788 36 H 4.789465 3.909847 5.478173 3.129632 5.219484 37 H 3.803795 4.603975 7.097501 3.868490 5.975408 38 H 5.274133 4.630947 6.428486 0.978351 2.458144 39 H 6.526103 4.507132 4.507771 2.343239 3.881954 40 H 6.965730 2.577677 2.617281 5.860037 5.263722 41 H 8.407428 5.207495 2.604515 4.775234 5.489208 42 H 5.951656 3.511302 6.180320 4.903527 2.135795 43 H 2.456143 6.851395 11.163733 6.237867 6.767809 44 H 8.092350 6.451959 7.222644 4.647311 3.142547 45 H 4.453490 8.719581 12.727754 7.091641 7.993593 46 H 4.932860 7.479422 10.220325 4.023386 6.062843 47 H 6.798887 10.878968 14.592036 8.554329 9.662019 48 H 7.142469 9.934142 12.483214 6.266555 8.155978 6 7 8 9 10 6 N 0.000000 7 N 5.099316 0.000000 8 N 6.971751 2.262638 0.000000 9 N 7.635920 10.678409 12.654786 0.000000 10 C 3.247939 3.008595 4.535340 10.418199 0.000000 11 C 2.506490 4.490332 5.986352 10.083583 1.572292 12 C 3.588863 2.448246 3.626089 10.448671 1.555466 13 C 4.697767 3.474621 4.469192 11.871836 1.542536 14 C 3.052610 5.432348 7.084947 10.151336 2.571762 15 C 1.299690 4.923504 6.532755 8.897988 2.578665 16 C 5.543271 4.368666 4.762015 12.968887 2.584917 17 C 5.535869 3.759261 4.790946 12.277991 2.560905 18 C 1.384989 6.020059 7.783181 6.883183 4.474623 19 C 6.878630 5.298470 5.325863 14.272906 3.879404 20 C 6.873439 4.793663 5.348165 13.637879 3.858763 21 C 6.066518 2.209490 1.327726 12.263714 3.632493 22 C 2.321179 6.534691 8.005105 7.793376 4.860016 23 C 7.429165 5.449806 5.576588 14.553500 4.346332 24 C 2.464024 6.716655 8.609368 5.409043 5.580439 25 C 6.409165 1.327041 1.358977 11.699382 4.164854 26 C 3.758094 7.887936 9.665445 4.843246 6.870451 27 C 2.842992 6.520778 8.595814 4.844603 5.642081 28 C 4.895535 8.738860 10.580894 3.518629 7.969980 29 C 4.231201 7.522351 9.609682 3.519436 6.934501 30 C 5.092195 8.581514 10.561673 2.596030 8.005077 31 C 6.489820 9.708070 11.691048 1.164392 9.323642 32 H 3.335463 5.006723 6.148054 10.969895 2.149554 33 H 2.960541 2.748168 4.170310 9.472021 2.167640 34 H 4.078284 3.319252 3.931866 11.139932 2.198871 35 H 2.833637 5.339215 7.229847 9.376935 2.852184 36 H 4.090138 5.569096 7.053741 11.120474 2.787190 37 H 3.282381 6.432982 8.041238 10.195004 3.518885 38 H 3.802411 1.946292 4.084378 9.738899 1.947700 39 H 5.318018 3.597309 5.010706 11.586510 2.724959 40 H 7.605243 6.133646 5.883592 15.106815 4.740377 41 H 7.619039 5.365828 5.930499 14.055052 4.728734 42 H 6.421021 3.239030 2.154768 12.877035 4.037752 43 H 3.364366 7.402797 8.757216 7.762394 5.882371 44 H 7.112619 2.106053 2.154269 11.849759 5.001588 45 H 4.121028 8.298594 9.917763 5.643104 7.162222 46 H 2.463233 5.790985 7.951772 5.661332 4.864604 47 H 5.861111 9.681944 11.444698 3.501357 8.947170 48 H 4.858521 7.658619 9.807845 3.502888 7.258668 11 12 13 14 15 11 C 0.000000 12 C 2.561705 0.000000 13 C 2.542696 2.545217 0.000000 14 C 1.539882 3.930145 3.091849 0.000000 15 C 1.512550 2.932172 3.900480 2.498982 0.000000 16 C 3.172370 3.119886 1.398457 3.835601 4.511535 17 C 3.593963 3.657054 1.400553 3.658944 4.952257 18 C 3.694645 4.482295 5.950935 4.304911 2.232342 19 C 4.456051 4.424626 2.458249 4.858023 5.851926 20 C 4.769528 4.824702 2.447693 4.713100 6.205572 21 C 4.945183 2.547040 3.673352 6.174967 5.473237 22 C 3.934272 4.639954 6.242776 4.770091 2.452427 23 C 5.093433 5.108288 2.803855 5.203362 6.558824 24 C 4.961894 5.594838 7.086133 5.364450 3.597777 25 C 5.687457 3.498309 4.297129 6.631440 6.185545 26 C 6.197203 6.731860 8.383700 6.645661 4.749414 27 C 5.243366 5.845754 7.101737 5.412996 4.136716 28 C 7.391015 7.857878 9.488602 7.725432 5.999042 29 C 6.608489 7.110638 8.372475 6.689779 5.525142 30 C 7.575308 8.030776 9.491179 7.751733 6.330980 31 C 8.952303 9.352362 10.791695 9.061555 7.744185 32 H 1.093126 2.830193 2.646141 2.154168 2.110714 33 H 2.802971 1.091816 3.480631 4.167427 2.592031 34 H 2.785287 1.089087 2.835821 4.261399 3.158320 35 H 2.175967 4.215143 3.563069 1.090653 2.763090 36 H 2.180680 4.266088 2.719984 1.092640 3.454148 37 H 2.170806 4.725004 4.032907 1.093261 2.722923 38 H 3.239043 2.426869 2.754416 3.807111 3.775693 39 H 3.788285 3.891005 2.134812 3.679675 4.986184 40 H 5.162721 5.107685 3.433484 5.629061 6.487127 41 H 5.654537 5.731498 3.432512 5.422566 7.065217 42 H 5.136375 2.885006 3.972744 6.450860 5.660118 43 H 4.968141 5.525696 7.247323 5.806002 3.511952 44 H 6.536579 4.482274 5.099331 7.350690 7.022185 45 H 6.385041 6.908161 8.651370 6.952327 4.881155 46 H 4.591475 5.252128 6.259796 4.652760 3.729510 47 H 8.330029 8.757232 10.470863 8.700325 6.895237 48 H 7.068988 7.539915 8.619452 7.016965 6.153355 16 17 18 19 20 16 C 0.000000 17 C 2.375935 0.000000 18 C 6.678827 6.870401 0.000000 19 C 1.387713 2.791017 8.040622 0.000000 20 C 2.762378 1.394902 8.206055 2.430427 0.000000 21 C 3.826839 4.349670 6.857183 4.593548 5.043107 22 C 6.702208 7.351735 1.374882 8.054202 8.616298 23 C 2.371277 2.391720 8.695354 1.389630 1.388677 24 C 7.953258 7.850765 1.474326 9.308458 9.221803 25 C 4.973773 4.410001 7.280143 5.658561 5.154719 26 C 9.168433 9.211479 2.517447 10.537488 10.579218 27 C 8.155913 7.634317 2.491057 9.463036 9.009582 28 C 10.365686 10.207846 3.789900 11.728036 11.589406 29 C 9.478249 8.804183 3.773234 10.768961 10.170061 30 C 10.512627 10.032976 4.287176 11.841220 11.411404 31 C 11.859768 11.252277 5.718799 13.174407 12.621685 32 H 2.750599 3.872447 4.322352 3.983379 4.840823 33 H 4.150655 4.513136 3.653185 5.485927 5.770764 34 H 2.899841 4.131420 4.827238 4.176255 5.125591 35 H 4.569989 3.870627 4.129181 5.591709 5.020373 36 H 3.370704 3.037145 5.372287 4.156426 3.878090 37 H 4.549292 4.661463 4.313452 5.514100 5.606563 38 H 4.046936 2.924414 4.970529 5.107532 4.249273 39 H 3.356869 1.083079 6.672103 3.874054 2.149512 40 H 2.155524 3.873952 8.685692 1.082994 3.416403 41 H 3.846110 2.168187 8.978270 3.405601 1.083818 42 H 3.751467 4.831436 7.133487 4.443803 5.402271 43 H 7.623937 8.393386 2.219404 8.964156 9.644133 44 H 5.864281 4.969829 7.982824 6.449173 5.625126 45 H 9.291689 9.602203 2.749733 10.662384 10.943596 46 H 7.397372 6.678602 2.680246 8.660123 8.042447 47 H 11.295059 11.236172 4.663917 12.665890 12.616367 48 H 9.816096 8.884815 4.639969 11.053130 10.218610 21 22 23 24 25 21 C 0.000000 22 C 6.941072 0.000000 23 C 5.127460 8.898331 0.000000 24 C 7.831859 2.544718 9.851207 0.000000 25 C 2.098710 7.726676 5.712711 7.950094 0.000000 26 C 8.877407 3.035048 11.155363 1.407179 9.067092 27 C 7.983553 3.787112 9.814713 1.406612 7.744559 28 C 9.905210 4.421378 12.262657 2.432043 9.878510 29 C 9.109738 4.971307 11.051622 2.432479 8.675123 30 C 10.017367 5.234043 12.223235 2.813014 9.705992 31 C 11.237553 6.641962 13.496229 4.244652 10.773570 32 H 4.989367 4.227439 4.858777 5.705450 6.083957 33 H 3.205878 3.879210 6.150499 4.670255 3.884035 34 H 2.655520 4.673387 5.116005 6.082258 4.152583 35 H 6.453437 4.889897 5.752277 4.938890 6.580833 36 H 6.207584 5.794609 4.344596 6.429730 6.651580 37 H 7.054070 4.629491 5.958882 5.384621 7.646487 38 H 3.703686 5.725025 5.154994 5.651455 3.171813 39 H 4.722316 7.343347 3.376708 7.483744 4.337918 40 H 5.106841 8.548094 2.165199 10.017790 6.407168 41 H 5.822257 9.490698 2.146912 9.898866 5.618263 42 H 1.080729 7.011337 5.210959 8.224974 3.157561 43 H 7.688583 1.079842 9.871295 2.952120 8.542212 44 H 3.143500 8.543327 6.314983 8.510358 1.081165 45 H 9.038451 2.737172 11.397912 2.167682 9.455461 46 H 7.382132 4.053939 8.913717 2.150206 7.037793 47 H 10.756754 5.079450 13.251071 3.414182 10.789882 48 H 9.427233 5.912512 11.204254 3.414829 8.764615 26 27 28 29 30 26 C 0.000000 27 C 2.419105 0.000000 28 C 1.387591 2.794237 0.000000 29 C 2.794518 1.388630 2.431351 0.000000 30 C 2.418771 2.418474 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459407 2.459482 1.431638 32 H 6.831107 6.160186 8.101420 7.542374 8.420075 33 H 5.752489 4.977022 6.852501 6.213604 7.058480 34 H 7.113401 6.536554 8.330042 7.841811 8.659568 35 H 6.280397 4.732821 7.225729 5.923634 7.079472 36 H 7.727634 6.404339 8.792497 7.650119 8.765727 37 H 6.549321 5.583880 7.653577 6.842027 7.788228 38 H 6.978485 5.299661 7.830095 6.372302 7.572369 39 H 8.873985 7.088086 9.762756 8.165467 9.453901 40 H 11.187750 10.281385 12.427291 11.614834 12.630782 41 H 11.281643 9.557085 12.219837 10.640641 11.934744 42 H 9.202841 8.538001 10.311447 9.720845 10.554533 43 H 2.924730 4.330834 4.263971 5.333234 5.312503 44 H 9.624411 8.154649 10.322452 8.961510 10.023579 45 H 1.084418 3.408801 2.131952 3.878835 3.394148 46 H 3.397832 1.083163 3.877353 2.147721 3.402623 47 H 2.148403 3.878616 1.084385 3.413931 2.161986 48 H 3.879030 2.149803 3.414082 1.084517 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823189 0.000000 33 H 8.375997 3.257159 0.000000 34 H 10.020180 2.626107 1.778238 0.000000 35 H 8.324650 3.063786 4.287551 4.773462 0.000000 36 H 10.049495 2.500730 4.735947 4.551146 1.775449 37 H 9.102534 2.478691 4.868609 4.902398 1.773740 38 H 8.738172 4.050837 2.619376 3.475322 3.510734 39 H 10.604332 4.333894 4.555823 4.592596 3.574784 40 H 13.990811 4.506541 6.160345 4.656366 6.458371 41 H 13.082717 5.820468 6.625570 6.124850 5.583590 42 H 11.821282 4.953424 3.587907 2.556159 6.885668 43 H 6.649929 5.160490 4.728491 5.464176 5.942153 44 H 10.992403 7.016933 4.780552 5.205151 7.180951 45 H 4.589403 6.864715 5.945949 7.129239 6.746143 46 H 4.604349 5.594413 4.503664 6.038698 3.872205 47 H 2.681664 8.978652 7.733412 9.164412 8.245967 48 H 2.681906 8.069348 6.707917 8.365349 6.136053 36 37 38 39 40 36 H 0.000000 37 H 1.771463 0.000000 38 H 4.015110 4.840570 0.000000 39 H 3.198026 4.738548 2.436010 0.000000 40 H 4.954870 6.154702 6.085190 4.956961 0.000000 41 H 4.550089 6.315881 4.796674 2.499775 4.304356 42 H 6.468373 7.229554 4.532109 5.381446 4.740988 43 H 6.825207 5.583022 6.725889 8.406334 9.390005 44 H 7.342490 8.396740 3.698599 4.733779 7.232929 45 H 8.038034 6.764038 7.501110 9.376204 11.223656 46 H 5.573722 4.967598 4.400066 6.075829 9.531311 47 H 9.778366 8.569229 8.856063 10.817889 13.326942 48 H 7.894688 7.251832 6.458958 8.139925 11.957258 41 42 43 44 45 41 H 0.000000 42 H 6.270738 0.000000 43 H 10.537418 7.687456 0.000000 44 H 5.903785 4.173446 9.360330 0.000000 45 H 11.717039 9.241676 2.260315 10.094987 0.000000 46 H 8.543057 7.999885 4.804356 7.424354 4.302484 47 H 13.268693 11.115757 4.710892 11.239915 2.453578 48 H 10.585728 10.127473 6.354847 8.932315 4.963326 46 47 48 46 H 0.000000 47 H 4.961736 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690980 0.0621380 0.0589591 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6600519718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000001 0.000010 -0.000013 Rot= 1.000000 0.000004 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1649 1448. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2259 2132. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 5 cycles NFock= 5 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 0.000001717 -0.000004407 -0.000001605 2 9 0.000000860 -0.000002624 -0.000000414 3 9 0.000000349 0.000000679 -0.000000096 4 8 -0.000001254 0.000001294 0.000000961 5 7 -0.000000582 -0.000002885 0.000001209 6 7 0.000000753 -0.000001683 -0.000002511 7 7 0.000000533 0.000002095 0.000007775 8 7 -0.000001332 -0.000000508 0.000005103 9 7 0.000000166 0.000003245 -0.000000542 10 6 0.000000325 0.000000153 -0.000001309 11 6 0.000000694 -0.000001458 -0.000001687 12 6 -0.000001255 -0.000002099 0.000001307 13 6 0.000000593 -0.000000071 0.000002511 14 6 -0.000000015 0.000001706 -0.000001619 15 6 -0.000001463 0.000001611 -0.000001667 16 6 0.000000736 -0.000000545 -0.000001826 17 6 -0.000000131 0.000001506 0.000000193 18 6 0.000000964 -0.000000705 -0.000001076 19 6 0.000000001 -0.000001050 -0.000000763 20 6 0.000000438 0.000002051 -0.000000117 21 6 0.000001151 -0.000000793 0.000004462 22 6 0.000000104 -0.000001326 -0.000002298 23 6 -0.000001113 0.000000110 0.000000760 24 6 -0.000000444 -0.000000155 -0.000001176 25 6 -0.000001380 -0.000000957 0.000002127 26 6 -0.000000570 -0.000000998 -0.000001182 27 6 0.000000134 0.000001057 0.000000629 28 6 0.000001284 0.000000468 -0.000001755 29 6 -0.000000362 0.000002611 -0.000001344 30 6 -0.000000369 0.000001367 -0.000000150 31 6 -0.000000640 0.000002312 0.000000447 32 1 -0.000000132 -0.000001567 -0.000002110 33 1 0.000000132 -0.000001572 0.000001176 34 1 0.000000526 -0.000002194 0.000001231 35 1 0.000000209 0.000001734 -0.000002803 36 1 0.000000338 0.000001147 -0.000002811 37 1 0.000000696 0.000000521 -0.000004063 38 1 -0.000000576 0.000001021 0.000001135 39 1 -0.000000715 0.000002680 0.000000185 40 1 0.000000340 -0.000001883 -0.000000762 41 1 -0.000000207 0.000002883 0.000000539 42 1 0.000000403 -0.000003402 0.000003303 43 1 0.000000214 -0.000003420 -0.000001731 44 1 -0.000000902 0.000001011 0.000005939 45 1 0.000000582 -0.000001877 -0.000001878 46 1 -0.000000398 0.000002071 -0.000000685 47 1 -0.000000035 -0.000000567 -0.000001335 48 1 -0.000000366 0.000003413 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007775 RMS 0.000001779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001684 RMS 0.000000433 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= -5.76D-10 DEPred=-7.60D-10 R= 7.58D-01 Trust test= 7.58D-01 RLast= 3.94D-04 DXMaxT set to 3.63D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00241 0.00328 0.00455 0.00514 Eigenvalues --- 0.00737 0.00962 0.01305 0.01384 0.01468 Eigenvalues --- 0.01693 0.01740 0.01866 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02128 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02245 0.02393 Eigenvalues --- 0.02436 0.02454 0.02895 0.03763 0.04163 Eigenvalues --- 0.04795 0.04905 0.05315 0.05466 0.05512 Eigenvalues --- 0.05625 0.05782 0.05830 0.06236 0.06948 Eigenvalues --- 0.07782 0.08211 0.08261 0.09412 0.12579 Eigenvalues --- 0.14726 0.15109 0.15696 0.15981 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16005 Eigenvalues --- 0.16019 0.16073 0.16122 0.16223 0.17236 Eigenvalues --- 0.17970 0.18810 0.19637 0.20280 0.21962 Eigenvalues --- 0.22399 0.22724 0.22826 0.23807 0.23906 Eigenvalues --- 0.23962 0.24352 0.24819 0.24949 0.25002 Eigenvalues --- 0.25096 0.25445 0.25704 0.25781 0.26090 Eigenvalues --- 0.26764 0.27458 0.28008 0.28712 0.30194 Eigenvalues --- 0.31168 0.31660 0.33114 0.34131 0.34433 Eigenvalues --- 0.34535 0.34655 0.34678 0.34813 0.35096 Eigenvalues --- 0.35285 0.35435 0.35460 0.35471 0.35534 Eigenvalues --- 0.35630 0.35649 0.35760 0.35903 0.36093 Eigenvalues --- 0.36301 0.40539 0.41115 0.41226 0.41554 Eigenvalues --- 0.41947 0.42484 0.43953 0.44510 0.45174 Eigenvalues --- 0.45714 0.46117 0.46365 0.46855 0.47086 Eigenvalues --- 0.47203 0.47911 0.48388 0.49557 0.50424 Eigenvalues --- 0.51261 0.52969 0.53578 0.54684 0.59252 Eigenvalues --- 0.62699 0.63018 1.25287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.55402252D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71542 0.28458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33891 0.00000 -0.00000 0.00000 0.00000 3.33891 R2 3.25832 -0.00000 0.00000 -0.00000 -0.00000 3.25832 R3 2.57355 0.00000 -0.00000 0.00000 0.00000 2.57355 R4 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R5 2.67486 -0.00000 0.00000 -0.00001 -0.00000 2.67485 R6 1.84882 -0.00000 0.00000 -0.00000 -0.00000 1.84882 R7 2.57518 -0.00000 0.00000 -0.00001 -0.00000 2.57517 R8 2.75585 0.00000 0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 -0.00000 0.00000 0.00000 2.54599 R10 2.45606 0.00000 -0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 0.00000 -0.00000 0.00000 2.50904 R14 2.56809 0.00000 -0.00000 0.00000 0.00000 2.56810 R15 2.20038 0.00000 -0.00000 0.00000 0.00000 2.20038 R16 2.97120 0.00000 -0.00000 0.00001 0.00000 2.97120 R17 2.93940 0.00000 -0.00000 0.00001 0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90995 -0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 -0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 0.00000 0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 0.00000 0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 0.00000 -0.00000 0.00000 0.00000 2.64666 R26 2.06103 0.00000 -0.00000 0.00000 0.00000 2.06104 R27 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R28 2.06596 0.00000 0.00000 -0.00000 0.00000 2.06596 R29 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 -0.00000 -0.00000 2.59815 R33 2.78607 -0.00000 -0.00000 0.00000 -0.00000 2.78607 R34 2.62602 -0.00000 -0.00000 0.00000 0.00000 2.62602 R35 2.04656 -0.00000 -0.00000 0.00000 0.00000 2.04656 R36 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62422 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 -0.00000 -0.00000 0.00000 0.00000 2.65918 R41 2.65811 -0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R44 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R45 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R46 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 0.00000 -0.00000 0.00000 0.00000 2.65573 R50 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R51 2.70540 0.00000 0.00000 -0.00000 -0.00000 2.70540 A1 1.55760 0.00000 0.00000 0.00000 0.00000 1.55760 A2 1.87621 0.00000 0.00000 -0.00000 -0.00000 1.87621 A3 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A4 1.90650 -0.00000 -0.00000 0.00000 -0.00000 1.90650 A5 2.27547 0.00000 0.00000 0.00000 0.00000 2.27547 A6 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A7 1.79267 0.00000 0.00000 -0.00000 0.00000 1.79267 A8 1.79289 -0.00000 0.00000 -0.00001 -0.00000 1.79289 A9 1.87053 0.00000 -0.00000 0.00000 0.00000 1.87053 A10 1.90412 0.00000 0.00000 0.00000 0.00000 1.90412 A11 1.93070 -0.00000 0.00000 -0.00000 -0.00000 1.93070 A12 1.91939 -0.00000 -0.00000 -0.00000 -0.00000 1.91939 A13 1.90996 0.00000 0.00000 -0.00000 -0.00000 1.90995 A14 1.92830 0.00000 -0.00000 0.00001 0.00000 1.92830 A15 1.94514 0.00000 -0.00000 0.00000 0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 -0.00000 0.00000 -0.00001 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1.97863 -0.00000 -0.00000 -0.00000 -0.00000 1.97863 A37 2.10655 -0.00000 -0.00000 0.00000 0.00000 2.10656 A38 2.19739 0.00000 0.00000 -0.00000 -0.00000 2.19739 A39 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 0.00000 0.00000 -0.00000 0.00000 2.04051 A41 2.16146 0.00000 -0.00000 0.00000 0.00000 2.16146 A42 2.13334 -0.00000 -0.00000 0.00000 0.00000 2.13334 A43 2.05894 0.00000 -0.00000 0.00000 0.00000 2.05894 A44 2.09088 -0.00000 0.00000 -0.00001 -0.00000 2.09088 A45 1.99842 0.00000 -0.00000 0.00000 0.00000 1.99842 A46 2.07686 -0.00000 -0.00000 0.00000 0.00000 2.07686 A47 2.20791 0.00000 0.00000 -0.00000 -0.00000 2.20791 A48 2.04646 0.00000 -0.00000 0.00000 0.00000 2.04646 A49 2.11168 0.00000 -0.00000 0.00000 0.00000 2.11169 A50 2.12505 -0.00000 0.00000 -0.00001 -0.00000 2.12504 A51 2.06750 0.00000 -0.00000 0.00000 0.00000 2.06750 A52 2.12088 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A53 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A54 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92942 A55 2.14367 -0.00000 0.00000 -0.00001 -0.00000 2.14367 A56 2.21008 0.00000 -0.00000 0.00000 0.00000 2.21008 A57 1.92712 0.00000 -0.00000 0.00000 0.00000 1.92712 A58 2.10426 -0.00000 0.00000 -0.00001 -0.00001 2.10426 A59 2.25180 0.00000 -0.00000 0.00001 0.00000 2.25180 A60 2.06876 0.00000 -0.00000 0.00000 0.00000 2.06876 A61 2.08443 0.00000 -0.00000 0.00000 0.00000 2.08443 A62 2.12999 -0.00000 0.00000 -0.00000 -0.00000 2.12999 A63 2.12504 0.00000 -0.00000 0.00000 0.00000 2.12504 A64 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A65 2.06949 -0.00000 -0.00000 -0.00000 -0.00000 2.06949 A66 2.00327 -0.00000 -0.00000 0.00000 0.00000 2.00327 A67 2.12311 0.00000 0.00000 -0.00000 -0.00000 2.12311 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A70 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A71 2.07119 -0.00000 -0.00000 -0.00000 -0.00000 2.07119 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07480 -0.00000 0.00000 -0.00000 -0.00000 2.07480 A74 2.09711 -0.00000 -0.00000 -0.00000 -0.00000 2.09710 A75 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A76 2.09810 -0.00000 -0.00000 0.00000 0.00000 2.09810 A77 2.09227 0.00000 -0.00000 0.00000 0.00000 2.09227 A78 2.09268 -0.00000 0.00000 -0.00000 -0.00000 2.09268 A79 2.09869 0.00000 -0.00000 0.00000 0.00000 2.09869 A80 2.09182 0.00000 -0.00000 0.00000 0.00000 2.09182 A81 2.08887 0.00000 -0.00000 0.00000 0.00000 2.08888 A82 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A83 2.09798 0.00000 0.00000 -0.00000 -0.00000 2.09798 A84 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 A85 3.14124 0.00000 -0.00000 0.00001 0.00001 3.14125 D1 0.00657 0.00000 0.00001 0.00002 0.00003 0.00660 D2 3.11279 0.00000 0.00001 -0.00001 0.00000 3.11279 D3 -0.00343 -0.00000 -0.00001 -0.00001 -0.00002 -0.00345 D4 3.13580 -0.00000 -0.00000 0.00000 -0.00000 3.13580 D5 -2.79684 -0.00000 0.00001 -0.00003 -0.00002 -2.79686 D6 -0.71928 -0.00000 0.00001 -0.00003 -0.00002 -0.71931 D7 1.40535 -0.00000 0.00001 -0.00003 -0.00002 1.40533 D8 3.12208 -0.00000 -0.00001 -0.00001 -0.00002 3.12206 D9 -0.00190 -0.00000 -0.00001 -0.00002 -0.00003 -0.00193 D10 -0.98901 -0.00000 -0.00000 -0.00002 -0.00002 -0.98903 D11 1.10155 -0.00000 0.00000 -0.00003 -0.00003 1.10152 D12 -3.12546 -0.00000 0.00000 -0.00003 -0.00003 -3.12549 D13 2.13075 0.00000 -0.00000 -0.00001 -0.00001 2.13074 D14 -2.06187 0.00000 0.00000 -0.00001 -0.00001 -2.06188 D15 -0.00570 -0.00000 0.00000 -0.00002 -0.00002 -0.00572 D16 -0.00288 0.00000 0.00001 0.00002 0.00003 -0.00285 D17 -3.13838 0.00000 0.00000 0.00001 0.00001 -3.13836 D18 -3.12453 0.00000 0.00001 0.00001 0.00002 -3.12451 D19 0.02316 0.00000 0.00000 -0.00000 0.00000 0.02316 D20 -0.00777 -0.00000 -0.00001 -0.00003 -0.00004 -0.00781 D21 -3.11181 -0.00000 -0.00000 0.00000 -0.00000 -3.11181 D22 0.00514 0.00000 -0.00001 0.00002 0.00002 0.00516 D23 -3.13446 0.00000 0.00000 0.00001 0.00001 -3.13445 D24 0.00618 0.00000 0.00001 0.00002 0.00003 0.00620 D25 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13983 D26 0.00618 -0.00000 -0.00000 -0.00001 -0.00001 0.00617 D27 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D28 -0.00787 -0.00000 -0.00001 -0.00000 -0.00001 -0.00788 D29 3.13824 0.00000 0.00000 0.00001 0.00001 3.13825 D30 -0.92396 0.00000 0.00002 0.00002 0.00004 -0.92393 D31 1.25170 0.00000 0.00002 0.00002 0.00004 1.25173 D32 -2.98437 0.00000 0.00002 0.00002 0.00004 -2.98434 D33 -2.99164 0.00000 0.00002 0.00001 0.00003 -2.99161 D34 -0.81598 0.00000 0.00002 0.00001 0.00003 -0.81595 D35 1.23113 -0.00000 0.00002 0.00002 0.00003 1.23117 D36 1.17034 0.00000 0.00002 0.00001 0.00003 1.17037 D37 -2.93719 0.00000 0.00002 0.00001 0.00003 -2.93716 D38 -0.89007 0.00000 0.00002 0.00001 0.00003 -0.89004 D39 1.14915 -0.00000 -0.00000 0.00001 0.00000 1.14915 D40 -0.93720 -0.00000 -0.00001 0.00001 0.00000 -0.93719 D41 -3.03733 -0.00000 -0.00001 0.00001 0.00001 -3.03733 D42 -3.08716 0.00000 -0.00000 0.00001 0.00000 -3.08716 D43 1.10968 0.00000 -0.00001 0.00001 0.00000 1.10969 D44 -0.99046 0.00000 -0.00001 0.00002 0.00001 -0.99045 D45 -0.97694 -0.00000 -0.00001 0.00001 0.00000 -0.97694 D46 -3.06328 -0.00000 -0.00001 0.00001 0.00000 -3.06328 D47 1.11976 0.00000 -0.00001 0.00001 0.00001 1.11977 D48 -3.10087 -0.00000 -0.00000 -0.00000 -0.00000 -3.10088 D49 0.04555 -0.00000 -0.00001 0.00001 0.00000 0.04555 D50 1.12529 -0.00000 -0.00000 0.00000 -0.00000 1.12529 D51 -2.01148 -0.00000 -0.00001 0.00001 0.00000 -2.01147 D52 -0.99054 0.00000 -0.00000 0.00000 0.00000 -0.99054 D53 2.15588 0.00000 -0.00001 0.00001 0.00000 2.15589 D54 1.12819 -0.00000 0.00000 -0.00002 -0.00002 1.12817 D55 -0.97683 -0.00000 0.00000 -0.00002 -0.00002 -0.97685 D56 -3.06354 -0.00000 0.00000 -0.00002 -0.00002 -3.06356 D57 -1.08137 0.00000 0.00000 -0.00002 -0.00002 -1.08138 D58 3.09680 -0.00000 0.00000 -0.00002 -0.00002 3.09678 D59 1.01009 -0.00000 0.00000 -0.00002 -0.00002 1.01007 D60 -3.12105 -0.00000 0.00001 -0.00003 -0.00002 -3.12107 D61 1.05711 -0.00000 0.00001 -0.00003 -0.00002 1.05709 D62 -1.02960 -0.00000 0.00001 -0.00003 -0.00002 -1.02962 D63 1.96280 -0.00000 0.00001 -0.00002 -0.00001 1.96278 D64 -1.21889 -0.00000 0.00001 -0.00006 -0.00005 -1.21894 D65 -2.13024 0.00000 0.00001 -0.00002 -0.00001 -2.13025 D66 0.97126 -0.00000 0.00001 -0.00006 -0.00005 0.97121 D67 -0.07415 0.00000 0.00001 -0.00002 -0.00001 -0.07416 D68 3.02735 -0.00000 0.00001 -0.00005 -0.00005 3.02730 D69 -0.00107 -0.00000 -0.00000 0.00001 0.00000 -0.00107 D70 3.14146 0.00000 -0.00000 0.00001 0.00000 3.14146 D71 3.13591 -0.00000 0.00000 -0.00000 0.00000 3.13591 D72 -0.00475 0.00000 0.00000 -0.00000 0.00000 -0.00475 D73 3.14137 -0.00000 0.00000 -0.00001 -0.00000 3.14137 D74 0.00732 -0.00000 0.00000 -0.00001 -0.00001 0.00732 D75 0.00429 0.00000 -0.00000 0.00000 -0.00000 0.00429 D76 -3.12976 -0.00000 -0.00000 -0.00000 -0.00000 -3.12976 D77 -3.13882 0.00000 -0.00000 0.00000 -0.00000 -3.13882 D78 0.00293 0.00000 -0.00000 0.00000 0.00000 0.00293 D79 0.00186 -0.00000 -0.00000 0.00000 -0.00000 0.00186 D80 -3.13958 -0.00000 -0.00000 0.00000 0.00000 -3.13958 D81 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13285 0.00000 -0.00000 0.00000 0.00000 3.13286 D84 -0.00747 0.00000 -0.00000 0.00000 0.00000 -0.00747 D85 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00005 D86 -3.13903 -0.00000 0.00000 -0.00002 -0.00001 -3.13905 D87 3.13938 0.00000 0.00001 0.00001 0.00002 3.13939 D88 0.00040 -0.00000 -0.00000 -0.00000 -0.00001 0.00040 D89 -3.08069 -0.00000 -0.00004 -0.00000 -0.00004 -3.08073 D90 0.06152 -0.00000 -0.00004 -0.00000 -0.00005 0.06148 D91 0.06315 -0.00000 -0.00004 -0.00002 -0.00005 0.06310 D92 -3.07783 -0.00000 -0.00003 -0.00002 -0.00005 -3.07788 D93 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D94 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D100 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D101 -3.13851 0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D102 0.00762 -0.00000 -0.00000 -0.00000 -0.00001 0.00761 D103 0.00247 0.00000 -0.00000 0.00000 -0.00000 0.00247 D104 -3.13459 0.00000 -0.00001 -0.00000 -0.00001 -3.13459 D105 3.13911 -0.00000 0.00000 0.00000 0.00000 3.13912 D106 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D107 -0.00188 -0.00000 0.00000 -0.00000 0.00000 -0.00188 D108 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D109 -0.00142 -0.00000 0.00000 -0.00000 0.00000 -0.00142 D110 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D111 3.13571 0.00000 0.00000 0.00000 0.00001 3.13572 D112 -0.00367 0.00000 0.00000 0.00000 0.00000 -0.00366 D113 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D114 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D115 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D116 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D117 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D119 3.13913 -0.00000 0.00000 -0.00000 0.00000 3.13913 D120 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00084 0.00000 -0.00000 0.00000 -0.00000 0.00084 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D124 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.939840D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762186 -1.783550 2.572788 2 9 0 -3.576480 -1.129689 1.747061 3 9 0 -7.050843 -1.125942 -1.413778 4 8 0 -0.882223 0.268556 -1.283769 5 7 0 -2.117477 2.064331 0.707237 6 7 0 1.550359 -1.022610 0.242033 7 7 0 -1.795749 2.769052 -0.413865 8 7 0 -3.443649 3.817768 0.728135 9 7 0 8.663257 1.007594 -1.653288 10 6 0 -1.572424 -0.219492 -0.148431 11 6 0 -0.893763 -1.578008 0.258957 12 6 0 -1.438353 0.809803 1.010040 13 6 0 -3.058143 -0.467463 -0.480938 14 6 0 -0.817298 -2.549127 -0.933651 15 6 0 0.478713 -1.404449 0.870502 16 6 0 -3.987081 -0.905976 0.467987 17 6 0 -3.548086 -0.264574 -1.777218 18 6 0 2.664474 -0.994273 1.064311 19 6 0 -5.327160 -1.134700 0.189389 20 6 0 -4.885618 -0.480249 -2.109243 21 6 0 -3.100454 2.706269 1.368168 22 6 0 2.424366 -1.375911 2.363157 23 6 0 -5.753091 -0.911895 -1.114457 24 6 0 3.959094 -0.571841 0.499380 25 6 0 -2.622198 3.805625 -0.354405 26 6 0 5.141417 -0.590375 1.262217 27 6 0 4.026992 -0.135943 -0.836262 28 6 0 6.350596 -0.185704 0.714914 29 6 0 5.231557 0.270674 -1.394813 30 6 0 6.404917 0.249312 -0.621647 31 6 0 7.650250 0.667361 -1.190827 32 1 0 -1.534558 -2.018718 1.027124 33 1 0 -0.379188 1.023457 1.166834 34 1 0 -1.867215 0.423458 1.933579 35 1 0 -0.166810 -2.147269 -1.711404 36 1 0 -1.809836 -2.719523 -1.357556 37 1 0 -0.415215 -3.511155 -0.604941 38 1 0 -1.068615 1.226559 -1.352026 39 1 0 -2.850939 0.064363 -2.538039 40 1 0 -6.007400 -1.472734 0.961324 41 1 0 -5.252355 -0.319735 -3.116417 42 1 0 -3.521749 2.338479 2.292946 43 1 0 3.113651 -1.437594 3.192096 44 1 0 -2.624498 4.573633 -1.115376 45 1 0 5.123589 -0.927188 2.292848 46 1 0 3.119885 -0.119763 -1.427986 47 1 0 7.254464 -0.205641 1.313674 48 1 0 5.270297 0.605608 -2.425586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464683 0.000000 3 F 8.795941 4.697032 0.000000 4 O 4.667789 4.289527 6.325614 0.000000 5 N 5.155476 3.662197 6.246170 2.952079 0.000000 6 N 2.575397 5.344255 8.759741 3.148434 4.816497 7 N 6.015756 4.800082 6.617160 2.800669 1.362722 8 N 7.243380 5.053037 6.483819 4.817216 2.198570 9 N 9.384941 12.881829 15.860084 9.581174 11.086613 10 C 3.911741 2.904753 5.695246 1.415472 2.499020 11 C 2.852759 3.100389 6.396251 2.406228 3.868470 12 C 3.742998 2.979332 6.412647 2.421527 1.458335 13 C 5.064805 2.381428 4.152763 2.433287 2.950694 14 C 3.921224 4.100501 6.411946 2.840094 5.066258 15 C 1.766877 4.157938 7.873355 3.048274 4.335815 16 C 5.268383 1.361862 3.602230 3.753441 3.517866 17 C 6.309381 3.629018 3.625376 2.763068 3.693638 18 C 2.552873 6.279649 10.027245 4.437035 5.687673 19 C 6.571281 2.343340 2.353997 4.888434 4.561144 20 C 7.451021 4.123917 2.364062 4.155634 4.697878 21 C 6.043970 3.883906 6.166898 4.230339 1.347278 22 C 1.724226 6.037413 10.203299 5.190171 5.933437 23 C 7.536869 3.601854 1.348914 5.014727 5.039264 24 C 3.998435 7.658510 11.188650 5.227258 6.627014 25 C 7.159707 5.448315 6.712341 4.049950 2.100936 26 C 4.724291 8.748009 12.493957 6.595759 7.749000 27 C 4.999519 8.091593 11.136967 4.946137 6.706571 28 C 6.102059 10.025132 13.601982 7.517629 8.761905 29 C 6.319570 9.455893 12.361563 6.114788 7.851377 30 C 6.795392 10.350880 13.549032 7.317184 8.814274 31 C 8.222968 11.743086 14.811745 8.542294 10.048018 32 H 2.778384 2.340541 6.097905 3.316231 4.136836 33 H 3.340469 3.898125 7.469300 2.613116 2.077570 34 H 3.491880 2.317033 6.362031 3.368314 2.063737 35 H 4.398821 4.962087 6.965745 2.555563 5.233785 36 H 4.789463 3.909892 5.478213 3.129621 5.219510 37 H 3.803795 4.604009 7.097536 3.868478 5.975413 38 H 5.274159 4.630942 6.428461 0.978351 2.458157 39 H 6.526103 4.507133 4.507769 2.343231 3.881966 40 H 6.965682 2.577679 2.617278 5.860032 5.263733 41 H 8.407409 5.207494 2.604517 4.775221 5.489222 42 H 5.951600 3.511292 6.180333 4.903527 2.135793 43 H 2.456138 6.851335 11.163697 6.237895 6.767770 44 H 8.092340 6.451953 7.222654 4.647318 3.142545 45 H 4.453488 8.719524 12.727740 7.091669 7.993521 46 H 4.932861 7.479450 10.220386 4.023488 6.062953 47 H 6.798885 10.878927 14.592044 8.554370 9.661978 48 H 7.142471 9.934169 12.483289 6.266646 8.156081 6 7 8 9 10 6 N 0.000000 7 N 5.099348 0.000000 8 N 6.971776 2.262640 0.000000 9 N 7.635920 10.678470 12.654857 0.000000 10 C 3.247958 3.008609 4.535342 10.418229 0.000000 11 C 2.506489 4.490345 5.986354 10.083583 1.572294 12 C 3.588867 2.448244 3.626091 10.448682 1.555468 13 C 4.697783 3.474646 4.469192 11.871874 1.542534 14 C 3.052588 5.432364 7.084956 10.151309 2.571766 15 C 1.299692 4.923504 6.532744 8.897989 2.578664 16 C 5.543275 4.368687 4.762011 12.968909 2.584918 17 C 5.535895 3.759295 4.790951 12.278056 2.560902 18 C 1.384990 6.020068 7.783182 6.883183 4.474632 19 C 6.878634 5.298496 5.325861 14.272934 3.879404 20 C 6.873460 4.793699 5.348172 13.637947 3.858761 21 C 6.066529 2.209489 1.327726 12.263751 3.632496 22 C 2.321180 6.534673 8.005073 7.793374 4.860011 23 C 7.429179 5.449840 5.576592 14.553552 4.346333 24 C 2.464025 6.716681 8.609390 5.409043 5.580456 25 C 6.409199 1.327041 1.358978 11.699469 4.164856 26 C 3.758098 7.887920 9.665419 4.843246 6.870454 27 C 2.842993 6.520869 8.595909 4.844601 5.642122 28 C 4.895539 8.738860 10.580888 3.518628 7.969990 29 C 4.231201 7.522446 9.609785 3.519435 6.934543 30 C 5.092196 8.581561 10.561725 2.596030 8.005103 31 C 6.489820 9.708125 11.691111 1.164392 9.323669 32 H 3.335463 5.006737 6.148056 10.969895 2.149552 33 H 2.960540 2.748156 4.170318 9.472019 2.167638 34 H 4.078266 3.319249 3.931867 11.139913 2.198876 35 H 2.833627 5.339220 7.229848 9.376919 2.852185 36 H 4.090124 5.569131 7.053767 11.120455 2.787203 37 H 3.282332 6.432993 8.041245 10.194938 3.518889 38 H 3.802474 1.946319 4.084387 9.738996 1.947698 39 H 5.318058 3.597344 5.010713 11.586595 2.724959 40 H 7.605242 6.133669 5.883588 15.106832 4.740378 41 H 7.619064 5.365866 5.930508 14.055134 4.728730 42 H 6.421016 3.239027 2.154769 12.877049 4.037749 43 H 3.364367 7.402773 8.757175 7.762397 5.882363 44 H 7.112659 2.106051 2.154269 11.849868 5.001589 45 H 4.121033 8.298538 9.917686 5.643103 7.162211 46 H 2.463230 5.791127 7.951917 5.661331 4.864664 47 H 5.861115 9.681919 11.444662 3.501357 8.947172 48 H 4.858521 7.658755 9.807996 3.502887 7.258722 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542694 2.545220 0.000000 14 C 1.539881 3.930147 3.091869 0.000000 15 C 1.512548 2.932153 3.900472 2.498980 0.000000 16 C 3.172370 3.119893 1.398456 3.835630 4.511520 17 C 3.593959 3.657058 1.400553 3.658960 4.952257 18 C 3.694644 4.482279 5.950938 4.304900 2.232343 19 C 4.456048 4.424634 2.458248 4.858053 5.851909 20 C 4.769523 4.824708 2.447694 4.713120 6.205568 21 C 4.945185 2.547041 3.673358 6.174978 5.473218 22 C 3.934271 4.639921 6.242761 4.770091 2.452427 23 C 5.093431 5.108297 2.803857 5.203390 6.558815 24 C 4.961894 5.594831 7.086150 5.364435 3.597779 25 C 5.687460 3.498307 4.297131 6.631445 6.185541 26 C 6.197205 6.731824 8.383703 6.645663 4.749417 27 C 5.243366 5.845790 7.101781 5.412955 4.136717 28 C 7.391018 7.857853 9.488615 7.725428 5.999046 29 C 6.608489 7.110673 8.372522 6.689738 5.525143 30 C 7.575308 8.030780 9.491210 7.751709 6.330981 31 C 8.952303 9.352369 10.791730 9.061530 7.744186 32 H 1.093126 2.830208 2.646120 2.154166 2.110715 33 H 2.802971 1.091816 3.480631 4.167413 2.592013 34 H 2.785289 1.089087 2.835832 4.261408 3.158284 35 H 2.175969 4.215134 3.563089 1.090653 2.763100 36 H 2.180679 4.266106 2.720020 1.092639 3.454145 37 H 2.170804 4.725003 4.032928 1.093261 2.722912 38 H 3.239048 2.426880 2.754400 3.807098 3.775719 39 H 3.788285 3.891009 2.134815 3.679685 4.986195 40 H 5.162720 5.107694 3.433484 5.629095 6.487108 41 H 5.654531 5.731503 3.432512 5.422581 7.065216 42 H 5.136369 2.885003 3.972742 6.450866 5.660085 43 H 4.968138 5.525658 7.247301 5.806002 3.511951 44 H 6.536583 4.482271 5.099334 7.350694 7.022186 45 H 6.385046 6.908097 8.651356 6.952346 4.881159 46 H 4.591473 5.252199 6.259857 4.652696 3.729510 47 H 8.330032 8.757190 10.470866 8.700330 6.895240 48 H 7.068988 7.539974 8.619515 7.016911 6.153357 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678816 6.870418 0.000000 19 C 1.387712 2.791016 8.040611 0.000000 20 C 2.762377 1.394901 8.206068 2.430427 0.000000 21 C 3.826845 4.349682 6.857167 4.593558 5.043123 22 C 6.702175 7.351732 1.374882 8.054167 8.616289 23 C 2.371278 2.391720 8.695356 1.389631 1.388678 24 C 7.953258 7.850800 1.474326 9.308459 9.221834 25 C 4.973773 4.410009 7.280157 5.658564 5.154730 26 C 9.168417 9.211502 2.517448 10.537474 10.579239 27 C 8.155941 7.634379 2.491057 9.463067 9.009642 28 C 10.365680 10.207881 3.789902 11.728033 11.589440 29 C 9.478281 8.804252 3.773234 10.768996 10.170129 30 C 10.512640 10.033030 4.287175 11.841237 11.411459 31 C 11.859786 11.252337 5.718797 13.174430 12.621747 32 H 2.750581 3.872422 4.322353 3.983355 4.840794 33 H 4.150661 4.513134 3.653167 5.485933 5.770764 34 H 2.899859 4.131432 4.827194 4.176275 5.125608 35 H 4.570014 3.870646 4.129184 5.591737 5.020397 36 H 3.370751 3.037171 5.372279 4.156474 3.878121 37 H 4.549326 4.661481 4.313419 5.514137 5.606588 38 H 4.046923 2.924387 4.970587 5.107515 4.249245 39 H 3.356869 1.083079 6.672138 3.874053 2.149509 40 H 2.155525 3.873951 8.685674 1.082994 3.416402 41 H 3.846109 2.168186 8.978289 3.405601 1.083818 42 H 3.751466 4.831440 7.133452 4.443808 5.402280 43 H 7.623895 8.393379 2.219406 8.964111 9.644118 44 H 5.864280 4.969838 7.982847 6.449175 5.625137 45 H 9.291656 9.602210 2.749736 10.662352 10.943600 46 H 7.397418 6.678680 2.680244 8.660171 8.042521 47 H 11.295042 11.236199 4.663918 12.665877 12.616393 48 H 9.816144 8.884901 4.639969 11.053183 10.218697 21 22 23 24 25 21 C 0.000000 22 C 6.941025 0.000000 23 C 5.127477 8.898310 0.000000 24 C 7.831859 2.544717 9.851225 0.000000 25 C 2.098707 7.726660 5.712720 7.950130 0.000000 26 C 8.877360 3.035045 11.155369 1.407179 9.067084 27 C 7.983619 3.787112 9.814760 1.406612 7.744668 28 C 9.905180 4.421377 12.262675 2.432044 9.878522 29 C 9.109808 4.971308 11.051677 2.432480 8.675241 30 C 10.017389 5.234042 12.223274 2.813013 9.706060 31 C 11.237582 6.641960 13.496275 4.244651 10.773649 32 H 4.989373 4.227442 4.858749 5.705451 6.083959 33 H 3.205882 3.879184 6.150504 4.670242 3.884035 34 H 2.655521 4.673322 5.116026 6.082222 4.152581 35 H 6.453438 4.889912 5.752307 4.938888 6.580831 36 H 6.207616 5.794607 4.344638 6.429720 6.651602 37 H 7.054079 4.629481 5.958916 5.384577 7.646491 38 H 3.703696 5.725064 5.154972 5.651531 3.171821 39 H 4.722328 7.343362 3.376707 7.483797 4.337929 40 H 5.106850 8.548052 2.165197 10.017784 6.407168 41 H 5.822274 9.490695 2.146913 9.898905 5.618276 42 H 1.080728 7.011270 5.210970 8.224953 3.157559 43 H 7.688525 1.079842 9.871265 2.952122 8.542189 44 H 3.143498 8.543319 6.314991 8.510406 1.081165 45 H 9.038359 2.737170 11.397900 2.167683 9.455406 46 H 7.382246 4.053939 8.913780 2.150205 7.037952 47 H 10.756696 5.079448 13.251079 3.414183 10.789866 48 H 9.427344 5.912513 11.204328 3.414830 8.764781 26 27 28 29 30 26 C 0.000000 27 C 2.419105 0.000000 28 C 1.387592 2.794237 0.000000 29 C 2.794519 1.388630 2.431353 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727409 3.728139 2.459405 2.459481 1.431638 32 H 6.831110 6.160185 8.101423 7.542374 8.420075 33 H 5.752446 4.977050 6.852466 6.213628 7.058474 34 H 7.113333 6.536561 8.329985 7.841818 8.659543 35 H 6.280415 4.732787 7.225741 5.923601 7.079461 36 H 7.727638 6.404310 8.792498 7.650090 8.765712 37 H 6.549305 5.583795 7.653550 6.841941 7.788170 38 H 6.978540 5.299777 7.830161 6.372419 7.572460 39 H 8.874029 7.088166 9.762811 8.165554 9.453975 40 H 11.187726 10.281407 12.427277 11.614861 12.630790 41 H 11.281674 9.557152 12.219883 10.640720 11.934809 42 H 9.202773 8.538045 10.311396 9.720893 10.554534 43 H 2.924730 4.330838 4.263973 5.333239 5.312506 44 H 9.624414 8.154773 10.322478 8.961648 10.023664 45 H 1.084417 3.408801 2.131952 3.878836 3.394147 46 H 3.397832 1.083163 3.877353 2.147720 3.402622 47 H 2.148403 3.878616 1.084384 3.413932 2.161986 48 H 3.879031 2.149804 3.414083 1.084516 2.160673 31 32 33 34 35 31 C 0.000000 32 H 9.823188 0.000000 33 H 8.375993 3.257180 0.000000 34 H 10.020158 2.626128 1.778235 0.000000 35 H 8.324637 3.063788 4.287524 4.773460 0.000000 36 H 10.049478 2.500721 4.735948 4.551176 1.775448 37 H 9.102472 2.478696 4.868592 4.902405 1.773739 38 H 8.738267 4.050836 2.619392 3.475332 3.510715 39 H 10.604413 4.333875 4.555820 4.592606 3.574800 40 H 13.990825 4.506522 6.160354 4.656388 6.458403 41 H 13.082793 5.820437 6.625568 6.124865 5.583611 42 H 11.821290 4.953423 3.587911 2.556156 6.885665 43 H 6.649931 5.160490 4.728466 5.464102 5.942170 44 H 10.992502 7.016934 4.780549 5.205147 7.180948 45 H 4.589401 6.864722 5.945879 7.129142 6.746180 46 H 4.604348 5.594410 4.503726 6.038740 3.872140 47 H 2.681662 8.978656 7.733362 9.164337 8.245988 48 H 2.681906 8.069346 6.707963 8.365380 6.136002 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015097 4.840558 0.000000 39 H 3.198040 4.738560 2.435981 0.000000 40 H 4.954920 6.154745 6.085175 4.956960 0.000000 41 H 4.550112 6.315901 4.796642 2.499770 4.304355 42 H 6.468401 7.229560 4.532114 5.381451 4.740993 43 H 6.825204 5.583014 6.725928 8.406347 9.389950 44 H 7.342510 8.396742 3.698605 4.733789 7.232929 45 H 8.038053 6.764053 7.501142 9.376233 11.223613 46 H 5.573675 4.967481 4.400214 6.075924 9.531351 47 H 9.778374 8.569217 8.856117 10.817937 13.326917 48 H 7.894648 7.251726 6.459096 8.140029 11.957304 41 42 43 44 45 41 H 0.000000 42 H 6.270750 0.000000 43 H 10.537410 7.687375 0.000000 44 H 5.903799 4.173445 9.360316 0.000000 45 H 11.717054 9.241561 2.260312 10.094943 0.000000 46 H 8.543137 7.999975 4.804360 7.424528 4.302484 47 H 13.268732 11.115678 4.710892 11.239912 2.453577 48 H 10.585826 10.127560 6.354853 8.932505 4.963326 46 47 48 46 H 0.000000 47 H 4.961736 0.000000 48 H 2.479041 4.310118 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690998 0.0621376 0.0589589 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6585036321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000002 -0.000003 0.000006 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1635 723. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1289 576. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000001931 -0.000001452 2 9 0.000000823 -0.000002569 -0.000000567 3 9 -0.000000495 0.000000576 -0.000000324 4 8 -0.000000242 0.000002146 0.000000997 5 7 0.000000577 -0.000001222 0.000004206 6 7 -0.000000551 0.000001163 -0.000000543 7 7 -0.000002292 0.000000292 0.000003930 8 7 0.000000462 -0.000001566 0.000004520 9 7 -0.000001201 0.000002932 0.000000218 10 6 -0.000000754 -0.000000681 0.000000026 11 6 0.000000521 -0.000000186 -0.000001767 12 6 -0.000000053 -0.000001927 0.000000935 13 6 0.000000223 0.000000242 0.000000674 14 6 -0.000000063 0.000001524 -0.000002278 15 6 0.000001059 -0.000002338 -0.000002668 16 6 0.000001044 -0.000000706 -0.000000482 17 6 -0.000000250 0.000001604 0.000000216 18 6 0.000001205 -0.000001214 -0.000001462 19 6 -0.000001196 -0.000001032 -0.000001589 20 6 -0.000000416 0.000001780 0.000000192 21 6 -0.000000404 -0.000003264 0.000003400 22 6 0.000000150 -0.000002903 -0.000002356 23 6 0.000000798 0.000000403 0.000001092 24 6 -0.000000211 -0.000000078 -0.000001368 25 6 0.000000061 0.000001309 0.000003337 26 6 0.000000039 -0.000000555 -0.000001861 27 6 -0.000000152 0.000001272 0.000000224 28 6 -0.000000287 0.000000161 -0.000001762 29 6 -0.000000191 0.000002284 -0.000000210 30 6 -0.000000312 0.000001460 -0.000000099 31 6 0.000001187 0.000002704 -0.000000790 32 1 0.000000311 -0.000001660 -0.000001640 33 1 0.000000143 -0.000001376 0.000001168 34 1 0.000000029 -0.000002753 0.000001213 35 1 0.000000012 0.000001843 -0.000002338 36 1 -0.000000012 0.000001262 -0.000002951 37 1 0.000000509 0.000000480 -0.000003966 38 1 0.000000085 0.000001491 0.000001511 39 1 -0.000000552 0.000002448 0.000000457 40 1 0.000000589 -0.000001924 -0.000000564 41 1 -0.000000290 0.000002873 0.000000605 42 1 -0.000000003 -0.000003307 0.000003574 43 1 0.000000635 -0.000003251 -0.000001947 44 1 -0.000000973 0.000001209 0.000005806 45 1 0.000000482 -0.000002083 -0.000001459 46 1 -0.000000383 0.000002097 -0.000000671 47 1 0.000000266 -0.000000560 -0.000001193 48 1 -0.000000402 0.000003533 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005806 RMS 0.000001669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001562 RMS 0.000000340 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.64D-10 DEPred=-2.94D-10 R= 5.58D-01 Trust test= 5.58D-01 RLast= 2.07D-04 DXMaxT set to 3.63D-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 --- 0.00070 0.00241 0.00320 0.00439 0.00526 Eigenvalues --- 0.00735 0.00964 0.01374 0.01384 0.01472 Eigenvalues --- 0.01740 0.01759 0.01881 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02128 Eigenvalues --- 0.02130 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02247 0.02393 Eigenvalues --- 0.02444 0.02580 0.02923 0.03763 0.04702 Eigenvalues --- 0.04795 0.04881 0.05324 0.05506 0.05614 Eigenvalues --- 0.05625 0.05794 0.05811 0.06268 0.07030 Eigenvalues --- 0.07804 0.08258 0.08378 0.09423 0.12506 Eigenvalues --- 0.14483 0.15221 0.15496 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16022 0.16069 0.16132 0.16191 0.17301 Eigenvalues --- 0.17977 0.19047 0.19813 0.20343 0.21934 Eigenvalues --- 0.22387 0.22723 0.22784 0.23799 0.23931 Eigenvalues --- 0.24251 0.24341 0.24842 0.24993 0.25009 Eigenvalues --- 0.25196 0.25455 0.25696 0.25814 0.26079 Eigenvalues --- 0.26764 0.27591 0.28437 0.29072 0.29916 Eigenvalues --- 0.31167 0.31701 0.33759 0.34229 0.34441 Eigenvalues --- 0.34537 0.34666 0.34688 0.34805 0.35104 Eigenvalues --- 0.35354 0.35436 0.35448 0.35525 0.35544 Eigenvalues --- 0.35634 0.35662 0.35737 0.35908 0.36081 Eigenvalues --- 0.36804 0.40825 0.41146 0.41184 0.41569 Eigenvalues --- 0.41963 0.42627 0.43989 0.44438 0.45190 Eigenvalues --- 0.45658 0.46143 0.46420 0.46984 0.47107 Eigenvalues --- 0.47558 0.47958 0.48372 0.49911 0.50235 Eigenvalues --- 0.51261 0.52912 0.53696 0.54773 0.59812 Eigenvalues --- 0.62694 0.63633 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.85797843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.00632071D-04 Quartic linear search produced a step of -0.30518. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33891 0.00000 -0.00000 0.00000 0.00000 3.33892 R2 3.25832 -0.00000 0.00000 -0.00000 -0.00000 3.25831 R3 2.57355 0.00000 -0.00000 0.00000 0.00000 2.57355 R4 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 0.00000 0.00000 -0.00000 0.00000 2.67485 R6 1.84882 0.00000 0.00000 -0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 -0.00000 0.00000 2.57517 R8 2.75585 -0.00000 0.00000 -0.00000 0.00000 2.75585 R9 2.54599 -0.00000 -0.00000 -0.00000 -0.00000 2.54599 R10 2.45606 -0.00000 -0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 -0.00000 -0.00000 0.00000 0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 -0.00000 0.00000 0.00000 2.50904 R14 2.56810 -0.00000 -0.00000 0.00000 -0.00000 2.56810 R15 2.20038 -0.00000 -0.00000 -0.00000 -0.00000 2.20038 R16 2.97120 -0.00000 -0.00000 -0.00000 -0.00000 2.97120 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91497 -0.00000 0.00000 -0.00000 -0.00000 2.91496 R19 2.90995 -0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 -0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 0.00000 -0.00000 0.00000 0.00000 2.64666 R26 2.06104 -0.00000 -0.00000 0.00000 0.00000 2.06104 R27 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R28 2.06596 0.00000 -0.00000 0.00000 0.00000 2.06596 R29 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 -0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 -0.00000 -0.00000 2.59815 R33 2.78607 -0.00000 0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 -0.00000 -0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62422 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65918 -0.00000 -0.00000 -0.00000 -0.00000 2.65918 R41 2.65811 -0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R44 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R45 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 0.00000 0.00000 -0.00000 0.00000 2.04919 R49 2.65573 -0.00000 -0.00000 0.00000 0.00000 2.65573 R50 2.04944 0.00000 0.00000 -0.00000 0.00000 2.04944 R51 2.70540 0.00000 0.00000 0.00000 0.00000 2.70540 A1 1.55760 -0.00000 -0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A3 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A4 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A5 2.27547 0.00000 -0.00000 0.00000 0.00000 2.27548 A6 1.96297 0.00000 0.00000 -0.00000 0.00000 1.96297 A7 1.79267 0.00000 -0.00000 0.00000 0.00000 1.79267 A8 1.79289 0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 0.00000 -0.00000 0.00000 0.00000 1.87053 A10 1.90412 -0.00000 -0.00000 0.00000 -0.00000 1.90412 A11 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 0.00000 0.00000 -0.00000 -0.00000 1.91939 A13 1.90995 -0.00000 0.00000 -0.00000 0.00000 1.90995 A14 1.92830 -0.00000 -0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 -0.00000 -0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85188 0.00000 0.00000 0.00000 0.00000 1.85189 A18 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A20 1.86927 -0.00000 -0.00000 0.00000 -0.00000 1.86926 A21 1.95462 -0.00000 -0.00000 -0.00000 -0.00000 1.95462 A22 1.88940 0.00000 0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 0.00000 -0.00000 0.00000 0.00000 1.87325 A24 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A25 1.94215 0.00000 -0.00000 0.00000 0.00000 1.94215 A26 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.14591 -0.00000 -0.00000 -0.00000 -0.00000 2.14591 A28 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A29 2.02760 0.00000 0.00000 -0.00000 0.00000 2.02760 A30 1.92788 0.00000 -0.00000 0.00000 0.00000 1.92788 A31 1.93233 0.00000 -0.00000 0.00000 0.00000 1.93233 A32 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A33 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A34 1.89577 -0.00000 0.00000 -0.00000 -0.00000 1.89577 A35 1.88968 -0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10655 A38 2.19739 0.00000 0.00000 0.00000 0.00000 2.19739 A39 2.08121 -0.00000 0.00000 -0.00000 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2.10426 -0.00000 0.00000 -0.00000 0.00000 2.10426 A59 2.25180 -0.00000 -0.00000 0.00000 -0.00000 2.25180 A60 2.06876 0.00000 -0.00000 0.00000 0.00000 2.06876 A61 2.08443 -0.00000 -0.00000 -0.00000 -0.00000 2.08443 A62 2.12999 0.00000 0.00000 -0.00000 0.00000 2.12999 A63 2.12504 0.00000 -0.00000 0.00000 0.00000 2.12504 A64 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A65 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A66 2.00327 -0.00000 -0.00000 -0.00000 -0.00000 2.00326 A67 2.12311 0.00000 0.00000 0.00000 0.00000 2.12311 A68 2.15680 0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A70 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A71 2.07119 -0.00000 0.00000 0.00000 0.00000 2.07119 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A75 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A76 2.09810 -0.00000 -0.00000 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-3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D119 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.291790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762187 -1.783555 2.572796 2 9 0 -3.576471 -1.129688 1.747066 3 9 0 -7.050842 -1.125938 -1.413764 4 8 0 -0.882215 0.268545 -1.283766 5 7 0 -2.117465 2.064331 0.707223 6 7 0 1.550355 -1.022608 0.242040 7 7 0 -1.795725 2.769043 -0.413882 8 7 0 -3.443642 3.817765 0.728083 9 7 0 8.663241 1.007630 -1.653287 10 6 0 -1.572420 -0.219498 -0.148428 11 6 0 -0.893766 -1.578013 0.258966 12 6 0 -1.438349 0.809801 1.010039 13 6 0 -3.058139 -0.467464 -0.480934 14 6 0 -0.817309 -2.549138 -0.933637 15 6 0 0.478713 -1.404457 0.870507 16 6 0 -3.987075 -0.905973 0.467994 17 6 0 -3.548085 -0.264575 -1.777214 18 6 0 2.664473 -0.994279 1.064315 19 6 0 -5.327157 -1.134696 0.189399 20 6 0 -4.885619 -0.480248 -2.109234 21 6 0 -3.100457 2.706269 1.368130 22 6 0 2.424367 -1.375922 2.363160 23 6 0 -5.753090 -0.911892 -1.114445 24 6 0 3.959089 -0.571841 0.499383 25 6 0 -2.622174 3.805617 -0.354444 26 6 0 5.141424 -0.590428 1.262201 27 6 0 4.026974 -0.135883 -0.836240 28 6 0 6.350600 -0.185748 0.714898 29 6 0 5.231536 0.270744 -1.394790 30 6 0 6.404908 0.249329 -0.621644 31 6 0 7.650239 0.667388 -1.190824 32 1 0 -1.534560 -2.018717 1.027138 33 1 0 -0.379185 1.023451 1.166835 34 1 0 -1.867219 0.423463 1.933578 35 1 0 -0.166819 -2.147288 -1.711393 36 1 0 -1.809848 -2.719532 -1.357540 37 1 0 -0.415229 -3.511168 -0.604924 38 1 0 -1.068589 1.226552 -1.352020 39 1 0 -2.850940 0.064358 -2.538037 40 1 0 -6.007393 -1.472729 0.961337 41 1 0 -5.252357 -0.319735 -3.116408 42 1 0 -3.521768 2.338486 2.292904 43 1 0 3.113653 -1.437603 3.192098 44 1 0 -2.624463 4.573620 -1.115420 45 1 0 5.123608 -0.927294 2.292815 46 1 0 3.119858 -0.119663 -1.427949 47 1 0 7.254477 -0.205727 1.313643 48 1 0 5.270265 0.605725 -2.425549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464675 0.000000 3 F 8.795939 4.697033 0.000000 4 O 4.667788 4.289524 6.325618 0.000000 5 N 5.155480 3.662202 6.246168 2.952072 0.000000 6 N 2.575397 5.344241 8.759736 3.148422 4.816482 7 N 6.015754 4.800088 6.617167 2.800658 1.362723 8 N 7.243393 5.053044 6.483795 4.817198 2.198570 9 N 9.384942 12.881811 15.860072 9.581155 11.086580 10 C 3.911742 2.904748 5.695245 1.415472 2.499017 11 C 2.852759 3.100378 6.396248 2.406229 3.868468 12 C 3.743001 2.979327 6.412643 2.421526 1.458335 13 C 5.064805 2.381427 4.152763 2.433289 2.950689 14 C 3.921223 4.100485 6.411939 2.840096 5.066253 15 C 1.766878 4.157928 7.873352 3.048271 4.335815 16 C 5.268380 1.361862 3.602231 3.753440 3.517865 17 C 6.309384 3.629018 3.625376 2.763072 3.693630 18 C 2.552874 6.279639 10.027241 4.437027 5.687666 19 C 6.571278 2.343342 2.353997 4.888436 4.561144 20 C 7.451021 4.123916 2.364062 4.155638 4.697870 21 C 6.043985 3.883909 6.166871 4.230325 1.347277 22 C 1.724226 6.037405 10.203296 5.190167 5.933440 23 C 7.536867 3.601853 1.348914 5.014730 5.039260 24 C 3.998435 7.658497 11.188644 5.227246 6.626999 25 C 7.159712 5.448326 6.712339 4.049935 2.100939 26 C 4.724292 8.748005 12.493955 6.595757 7.749014 27 C 4.999518 8.091569 11.136954 4.946107 6.706516 28 C 6.102060 10.025125 13.601979 7.517624 8.761909 29 C 6.319570 9.455869 12.361549 6.114760 7.851321 30 C 6.795393 10.350864 13.549023 7.317167 8.814248 31 C 8.222969 11.743070 14.811735 8.542276 10.047989 32 H 2.778381 2.340528 6.097904 3.316233 4.136835 33 H 3.340469 3.898117 7.469296 2.613115 2.077569 34 H 3.491890 2.317026 6.362020 3.368314 2.063739 35 H 4.398821 4.962073 6.965738 2.555564 5.233781 36 H 4.789462 3.909877 5.478204 3.129624 5.219503 37 H 3.803795 4.603993 7.097528 3.868480 5.975410 38 H 5.274150 4.630947 6.428482 0.978351 2.458149 39 H 6.526107 4.507133 4.507768 2.343238 3.881957 40 H 6.965674 2.577679 2.617281 5.860032 5.263735 41 H 8.407410 5.207494 2.604517 4.775226 5.489214 42 H 5.951624 3.511291 6.180291 4.903515 2.135792 43 H 2.456138 6.851328 11.163695 6.237890 6.767773 44 H 8.092342 6.451966 7.222659 4.647304 3.142548 45 H 4.453490 8.719529 12.727742 7.091676 7.993564 46 H 4.932860 7.479418 10.220368 4.023442 6.062866 47 H 6.798886 10.878925 14.592043 8.554370 9.661999 48 H 7.142470 9.934138 12.483270 6.266607 8.156001 6 7 8 9 10 6 N 0.000000 7 N 5.099324 0.000000 8 N 6.971761 2.262638 0.000000 9 N 7.635920 10.678421 12.654817 0.000000 10 C 3.247950 3.008606 4.535332 10.418215 0.000000 11 C 2.506490 4.490340 5.986347 10.083583 1.572293 12 C 3.588858 2.448244 3.626092 10.448663 1.555467 13 C 4.697776 3.474645 4.469174 11.871860 1.542533 14 C 3.052597 5.432356 7.084941 10.151321 2.571764 15 C 1.299691 4.923497 6.532744 8.897988 2.578663 16 C 5.543266 4.368691 4.762002 12.968894 2.584915 17 C 5.535891 3.759292 4.790920 12.278043 2.560903 18 C 1.384990 6.020052 7.783180 6.883183 4.474628 19 C 6.878627 5.298503 5.325850 14.272921 3.879402 20 C 6.873457 4.793699 5.348138 13.637935 3.858760 21 C 6.066520 2.209487 1.327726 12.263724 3.632487 22 C 2.321180 6.534667 8.005085 7.793376 4.860010 23 C 7.429174 5.449844 5.576568 14.553539 4.346331 24 C 2.464024 6.716654 8.609377 5.409044 5.580448 25 C 6.409177 1.327040 1.358978 11.699415 4.164850 26 C 3.758095 7.887923 9.665444 4.843248 6.870456 27 C 2.842992 6.520798 8.595844 4.844601 5.642100 28 C 4.895537 8.738853 10.580901 3.518630 7.969989 29 C 4.231201 7.522372 9.609717 3.519434 6.934521 30 C 5.092195 8.581521 10.561696 2.596031 8.005092 31 C 6.489820 9.708080 11.691076 1.164392 9.323658 32 H 3.335463 5.006734 6.148052 10.969894 2.149553 33 H 2.960528 2.748153 4.170323 9.472001 2.167638 34 H 4.078263 3.319251 3.931872 11.139902 2.198876 35 H 2.833637 5.339212 7.229832 9.376932 2.852183 36 H 4.090131 5.569124 7.053747 11.120467 2.787201 37 H 3.282347 6.432986 8.041234 10.194960 3.518887 38 H 3.802449 1.946306 4.084371 9.738952 1.947701 39 H 5.318056 3.597337 5.010679 11.586583 2.724962 40 H 7.605232 6.133678 5.883583 15.106818 4.740375 41 H 7.619062 5.365864 5.930469 14.055123 4.728730 42 H 6.421015 3.239026 2.154770 12.877035 4.037740 43 H 3.364367 7.402767 8.757190 7.762399 5.882362 44 H 7.112635 2.106053 2.154269 11.849803 5.001584 45 H 4.121031 8.298571 9.917748 5.643106 7.162223 46 H 2.463232 5.791020 7.951814 5.661330 4.864629 47 H 5.861112 9.681930 11.444698 3.501360 8.947176 48 H 4.858521 7.658653 9.807893 3.502885 7.258692 11 12 13 14 15 11 C 0.000000 12 C 2.561706 0.000000 13 C 2.542692 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835620 4.511515 17 C 3.593961 3.657054 1.400554 3.658960 4.952258 18 C 3.694644 4.482276 5.950935 4.304905 2.232343 19 C 4.456043 4.424629 2.458249 4.858043 5.851906 20 C 4.769523 4.824703 2.447694 4.713118 6.205568 21 C 4.945180 2.547043 3.673338 6.174966 5.473222 22 C 3.934270 4.639924 6.242759 4.770091 2.452427 23 C 5.093428 5.108292 2.803856 5.203383 6.558812 24 C 4.961894 5.594823 7.086142 5.364441 3.597778 25 C 5.687454 3.498310 4.297125 6.631434 6.185537 26 C 6.197203 6.731838 8.383703 6.645656 4.749415 27 C 5.243366 5.845752 7.101761 5.412981 4.136716 28 C 7.391016 7.857860 9.488612 7.725426 5.999044 29 C 6.608490 7.110637 8.372502 6.689762 5.525142 30 C 7.575308 8.030766 9.491199 7.751721 6.330980 31 C 8.952303 9.352353 10.791719 9.061542 7.744186 32 H 1.093126 2.830205 2.646122 2.154166 2.110714 33 H 2.802969 1.091816 3.480628 4.167413 2.592014 34 H 2.785290 1.089087 2.835827 4.261407 3.158291 35 H 2.175969 4.215134 3.563084 1.090653 2.763099 36 H 2.180679 4.266102 2.720014 1.092639 3.454146 37 H 2.170804 4.725003 4.032925 1.093262 2.722914 38 H 3.239047 2.426876 2.754413 3.807102 3.775709 39 H 3.788290 3.891008 2.134816 3.679690 4.986199 40 H 5.162712 5.107688 3.433483 5.629082 6.487101 41 H 5.654532 5.731498 3.432512 5.422581 7.065216 42 H 5.136367 2.885005 3.972718 6.450855 5.660095 43 H 4.968137 5.525661 7.247300 5.806003 3.511950 44 H 6.536577 4.482274 5.099330 7.350682 7.022180 45 H 6.385042 6.908132 8.651365 6.952328 4.881157 46 H 4.591475 5.252137 6.259828 4.652738 3.729510 47 H 8.330029 8.757209 10.470868 8.700321 6.895238 48 H 7.068989 7.539921 8.619488 7.016945 6.153355 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678809 6.870417 0.000000 19 C 1.387713 2.791017 8.040606 0.000000 20 C 2.762377 1.394901 8.206066 2.430426 0.000000 21 C 3.826831 4.349652 6.857170 4.593540 5.043090 22 C 6.702171 7.351732 1.374882 8.054163 8.616289 23 C 2.371277 2.391721 8.695352 1.389630 1.388678 24 C 7.953249 7.850794 1.474325 9.308451 9.221829 25 C 4.973775 4.409994 7.280146 5.658568 5.154717 26 C 9.168415 9.211503 2.517447 10.537472 10.579239 27 C 8.155921 7.634363 2.491056 9.463050 9.009628 28 C 10.365675 10.207879 3.789901 11.728029 11.589438 29 C 9.478260 8.804235 3.773234 10.768979 10.170115 30 C 10.512628 10.033020 4.287175 11.841227 11.411450 31 C 11.859773 11.252327 5.718798 13.174419 12.621738 32 H 2.750577 3.872426 4.322352 3.983352 4.840797 33 H 4.150655 4.513133 3.653163 5.485928 5.770762 34 H 2.899850 4.131427 4.827198 4.176265 5.125599 35 H 4.570005 3.870645 4.129189 5.591729 5.020395 36 H 3.370740 3.037171 5.372283 4.156463 3.878118 37 H 4.549316 4.661482 4.313427 5.514127 5.606586 38 H 4.046934 2.924406 4.970565 5.107530 4.249266 39 H 3.356869 1.083079 6.672139 3.874054 2.149508 40 H 2.155524 3.873951 8.685665 1.082994 3.416402 41 H 3.846108 2.168185 8.978288 3.405601 1.083818 42 H 3.751443 4.831406 7.133465 4.443778 5.402238 43 H 7.623892 8.393379 2.219405 8.964108 9.644118 44 H 5.864286 4.969827 7.982831 6.449184 5.625128 45 H 9.291662 9.602217 2.749735 10.662357 10.943605 46 H 7.397390 6.678656 2.680245 8.660148 8.042501 47 H 11.295042 11.236201 4.663917 12.665876 12.616393 48 H 9.816117 8.884877 4.639969 11.053160 10.218677 21 22 23 24 25 21 C 0.000000 22 C 6.941041 0.000000 23 C 5.127448 8.898306 0.000000 24 C 7.831854 2.544717 9.851218 0.000000 25 C 2.098709 7.726661 5.712715 7.950106 0.000000 26 C 8.877390 3.035047 11.155367 1.407179 9.067095 27 C 7.983567 3.787110 9.814745 1.406611 7.744593 28 C 9.905199 4.421379 12.262671 2.432044 9.878521 29 C 9.109754 4.971307 11.051661 2.432480 8.675161 30 C 10.017371 5.234042 12.223264 2.813014 9.706018 31 C 11.237560 6.641962 13.496265 4.244652 10.773601 32 H 4.989369 4.227439 4.858748 5.705450 6.083957 33 H 3.205889 3.879186 6.150500 4.670232 3.884037 34 H 2.655526 4.673332 5.116015 6.082221 4.152586 35 H 6.453427 4.889911 5.752301 4.938895 6.580817 36 H 6.207597 5.794607 4.344630 6.429726 6.651589 37 H 7.054071 4.629482 5.958909 5.384589 7.646482 38 H 3.703683 5.725048 5.154991 5.651500 3.171807 39 H 4.722298 7.343364 3.376707 7.483794 4.337906 40 H 5.106837 8.548044 2.165198 10.017773 6.407177 41 H 5.822238 9.490695 2.146914 9.898901 5.618258 42 H 1.080729 7.011297 5.210929 8.224959 3.157561 43 H 7.688544 1.079842 9.871262 2.952122 8.542192 44 H 3.143500 8.543316 6.314993 8.510377 1.081165 45 H 9.038422 2.737173 11.397904 2.167682 9.455451 46 H 7.382159 4.053937 8.913759 2.150206 7.037838 47 H 10.756736 5.079450 13.251079 3.414182 10.789886 48 H 9.427262 5.912511 11.204307 3.414830 8.764666 26 27 28 29 30 26 C 0.000000 27 C 2.419104 0.000000 28 C 1.387593 2.794236 0.000000 29 C 2.794519 1.388630 2.431352 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431638 32 H 6.831107 6.160186 8.101421 7.542375 8.420075 33 H 5.752462 4.977007 6.852475 6.213588 7.058458 34 H 7.113353 6.536533 8.329998 7.841790 8.659535 35 H 6.280408 4.732816 7.225738 5.923627 7.079472 36 H 7.727632 6.404333 8.792495 7.650112 8.765722 37 H 6.549296 5.583835 7.653548 6.841981 7.788189 38 H 6.978526 5.299718 7.830141 6.372360 7.572421 39 H 8.874031 7.088152 9.762811 8.165539 9.453967 40 H 11.187721 10.281389 12.427271 11.614842 12.630777 41 H 11.281674 9.557141 12.219880 10.640707 11.934802 42 H 9.202814 8.538006 10.311426 9.720852 10.554527 43 H 2.924733 4.330835 4.263975 5.333237 5.312506 44 H 9.624421 8.154690 10.322471 8.961557 10.023614 45 H 1.084417 3.408800 2.131952 3.878836 3.394147 46 H 3.397831 1.083163 3.877352 2.147720 3.402622 47 H 2.148403 3.878615 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823189 0.000000 33 H 8.375976 3.257176 0.000000 34 H 10.020149 2.626126 1.778237 0.000000 35 H 8.324650 3.063788 4.287527 4.773461 0.000000 36 H 10.049490 2.500722 4.735946 4.551172 1.775448 37 H 9.102493 2.478697 4.868593 4.902406 1.773738 38 H 8.738226 4.050838 2.619381 3.475330 3.510718 39 H 10.604404 4.333882 4.555822 4.592604 3.574804 40 H 13.990812 4.506514 6.160347 4.656376 6.458391 41 H 13.082785 5.820441 6.625566 6.124856 5.583611 42 H 11.821280 4.953421 3.587921 2.556162 6.885655 43 H 6.649932 5.160488 4.728466 5.464112 5.942170 44 H 10.992444 7.016933 4.780551 5.205153 7.180933 45 H 4.589402 6.864717 5.945920 7.129183 6.746161 46 H 4.604349 5.594413 4.503656 6.038691 3.872189 47 H 2.681663 8.978652 7.733384 9.164362 8.245978 48 H 2.681907 8.069348 6.707905 8.365338 6.136040 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015106 4.840560 0.000000 39 H 3.198044 4.738565 2.436003 0.000000 40 H 4.954906 6.154730 6.085189 4.956961 0.000000 41 H 4.550111 6.315901 4.796664 2.499769 4.304356 42 H 6.468381 7.229553 4.532103 5.381419 4.740967 43 H 6.825204 5.583016 6.725911 8.406349 9.389942 44 H 7.342498 8.396732 3.698592 4.733770 7.232943 45 H 8.038035 6.764023 7.501144 9.376242 11.223614 46 H 5.573712 4.967546 4.400130 6.075902 9.531327 47 H 9.778365 8.569203 8.856106 10.817941 13.326914 48 H 7.894679 7.251780 6.459021 8.140006 11.957279 41 42 43 44 45 41 H 0.000000 42 H 6.270705 0.000000 43 H 10.537410 7.687406 0.000000 44 H 5.903787 4.173446 9.360315 0.000000 45 H 11.717059 9.241636 2.260319 10.094985 0.000000 46 H 8.543120 7.999902 4.804357 7.424406 4.302484 47 H 13.268732 11.115729 4.710895 11.239927 2.453577 48 H 10.585808 10.127492 6.354850 8.932377 4.963326 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691000 0.0621379 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6603133058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1635 723. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2508 992. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000002779 -0.000002133 2 9 0.000000410 -0.000002510 -0.000000544 3 9 -0.000000176 0.000000682 -0.000000161 4 8 -0.000000180 0.000001322 0.000000809 5 7 -0.000000353 -0.000000551 0.000002981 6 7 0.000000020 -0.000000128 -0.000001130 7 7 -0.000000667 0.000000424 0.000003566 8 7 -0.000000215 -0.000001765 0.000005267 9 7 -0.000000606 0.000003053 0.000000047 10 6 -0.000000329 -0.000000090 -0.000000196 11 6 0.000000493 -0.000000558 -0.000001819 12 6 0.000000082 -0.000001516 0.000001176 13 6 0.000000052 0.000000160 0.000000173 14 6 0.000000127 0.000001167 -0.000002562 15 6 0.000000277 -0.000001041 -0.000001661 16 6 0.000000444 -0.000001066 -0.000000548 17 6 -0.000000152 0.000001628 0.000000444 18 6 0.000000523 -0.000000838 -0.000001434 19 6 -0.000000124 -0.000000961 -0.000000586 20 6 -0.000000275 0.000001745 0.000000216 21 6 -0.000000384 -0.000002263 0.000003903 22 6 0.000000532 -0.000002414 -0.000001906 23 6 0.000000036 0.000000361 0.000000177 24 6 0.000000084 -0.000000096 -0.000001195 25 6 -0.000000200 0.000000068 0.000004328 26 6 0.000000142 -0.000000714 -0.000001492 27 6 -0.000000098 0.000001435 -0.000000433 28 6 -0.000000005 0.000000116 -0.000001304 29 6 -0.000000211 0.000002292 -0.000000284 30 6 -0.000000194 0.000001561 -0.000000481 31 6 0.000000101 0.000002456 -0.000000448 32 1 0.000000410 -0.000001513 -0.000001946 33 1 0.000000068 -0.000001387 0.000001315 34 1 0.000000169 -0.000002497 0.000000939 35 1 -0.000000011 0.000001907 -0.000002303 36 1 0.000000139 0.000001279 -0.000002802 37 1 0.000000430 0.000000569 -0.000003937 38 1 -0.000000440 0.000001368 0.000001692 39 1 -0.000000438 0.000002534 0.000000577 40 1 0.000000382 -0.000001947 -0.000000658 41 1 -0.000000403 0.000002869 0.000000560 42 1 0.000000043 -0.000003143 0.000003384 43 1 0.000000646 -0.000003286 -0.000001970 44 1 -0.000000852 0.000001006 0.000005768 45 1 0.000000496 -0.000001965 -0.000001675 46 1 -0.000000272 0.000002051 -0.000000543 47 1 0.000000257 -0.000000523 -0.000001210 48 1 -0.000000434 0.000003496 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005768 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000086 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= -4.32D-11 DEPred=-7.29D-11 R= 5.92D-01 Trust test= 5.92D-01 RLast= 1.17D-04 DXMaxT set to 3.63D-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 --- 0.00086 0.00240 0.00343 0.00437 0.00544 Eigenvalues --- 0.00733 0.00969 0.01334 0.01382 0.01466 Eigenvalues --- 0.01740 0.01766 0.01877 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02122 0.02128 Eigenvalues --- 0.02131 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02255 0.02396 Eigenvalues --- 0.02444 0.02577 0.02931 0.03765 0.04731 Eigenvalues --- 0.04767 0.04888 0.05344 0.05510 0.05583 Eigenvalues --- 0.05624 0.05792 0.05822 0.06300 0.07056 Eigenvalues --- 0.07827 0.08260 0.08319 0.09426 0.12578 Eigenvalues --- 0.14328 0.15313 0.15406 0.15988 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16086 0.16129 0.16230 0.17210 Eigenvalues --- 0.17988 0.19012 0.19782 0.20298 0.21958 Eigenvalues --- 0.22401 0.22728 0.22952 0.23923 0.23997 Eigenvalues --- 0.24304 0.24407 0.24850 0.24984 0.24997 Eigenvalues --- 0.25153 0.25477 0.25753 0.25913 0.26413 Eigenvalues --- 0.26794 0.27699 0.28617 0.29356 0.30155 Eigenvalues --- 0.31100 0.31687 0.33099 0.34253 0.34435 Eigenvalues --- 0.34539 0.34644 0.34673 0.34821 0.35104 Eigenvalues --- 0.35246 0.35437 0.35450 0.35516 0.35534 Eigenvalues --- 0.35617 0.35654 0.35681 0.35912 0.36086 Eigenvalues --- 0.36251 0.40715 0.41141 0.41194 0.41651 Eigenvalues --- 0.41973 0.42733 0.43953 0.44347 0.45081 Eigenvalues --- 0.45627 0.46129 0.46454 0.46904 0.47093 Eigenvalues --- 0.47295 0.47992 0.48354 0.49170 0.50382 Eigenvalues --- 0.51272 0.52964 0.53689 0.54745 0.59410 Eigenvalues --- 0.62714 0.63481 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.52060442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59154677D-04 Quartic linear search produced a step of -0.25612. Iteration 1 RMS(Cart)= 0.00011082 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 3.33892 -0.00000 -0.00000 0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 -0.00000 -0.00000 3.25831 R3 2.57355 0.00000 -0.00000 0.00000 0.00000 2.57355 R4 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R5 2.67485 -0.00000 -0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 -0.00000 -0.00000 -0.00000 -0.00000 1.84882 R7 2.57517 0.00000 -0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 -0.00000 0.00000 0.00000 2.75585 R9 2.54599 -0.00000 0.00000 -0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 -0.00000 -0.00000 0.00000 0.00000 2.50904 R14 2.56810 0.00000 0.00000 0.00000 0.00000 2.56810 R15 2.20038 -0.00000 0.00000 -0.00000 -0.00000 2.20038 R16 2.97120 0.00000 0.00000 -0.00000 0.00000 2.97120 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 2.90995 -0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06323 0.00000 -0.00000 0.00000 0.00000 2.06323 R23 2.05808 0.00000 -0.00000 0.00000 0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 -0.00000 -0.00000 0.00000 0.00000 2.64666 R26 2.06104 -0.00000 -0.00000 0.00000 0.00000 2.06104 R27 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R28 2.06596 0.00000 -0.00000 0.00000 0.00000 2.06597 R29 2.62240 0.00000 -0.00000 0.00000 0.00000 2.62240 R30 2.63598 0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 0.00000 0.00000 2.59815 R33 2.78607 -0.00000 0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 -0.00000 0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 0.00000 -0.00000 0.00000 0.00000 2.62422 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 -0.00000 0.00000 0.00000 2.04228 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 -0.00000 0.00000 0.00000 0.00000 2.65918 R41 2.65811 -0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R44 2.04925 0.00000 -0.00000 0.00000 0.00000 2.04925 R45 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 -0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 0.00000 -0.00000 0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 -0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 -0.00000 -0.00000 -0.00000 2.04944 R51 2.70540 0.00000 -0.00000 0.00000 0.00000 2.70541 A1 1.55760 0.00000 0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 -0.00000 -0.00000 0.00000 0.00000 1.87621 A3 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A4 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A5 2.27548 -0.00000 -0.00000 0.00000 0.00000 2.27548 A6 1.96297 0.00000 -0.00000 0.00000 0.00000 1.96297 A7 1.79267 0.00000 -0.00000 0.00000 0.00000 1.79267 A8 1.79289 0.00000 -0.00000 0.00000 0.00000 1.79289 A9 1.87053 -0.00000 -0.00000 0.00000 0.00000 1.87053 A10 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 0.00000 -0.00000 0.00000 0.00000 1.93070 A12 1.91939 -0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90995 0.00000 -0.00000 -0.00000 -0.00000 1.90995 A14 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 0.00000 0.00000 1.97935 A17 1.85189 0.00000 -0.00000 0.00000 0.00000 1.85189 A18 1.91818 0.00000 -0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A20 1.86926 -0.00000 0.00000 -0.00000 -0.00000 1.86926 A21 1.95462 0.00000 0.00000 -0.00000 -0.00000 1.95461 A22 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 -0.00000 -0.00000 0.00000 0.00000 1.87325 A24 1.89659 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A25 1.94215 -0.00000 -0.00000 0.00000 0.00000 1.94216 A26 1.90673 0.00000 -0.00000 0.00000 0.00000 1.90673 A27 2.14591 0.00000 0.00000 -0.00000 -0.00000 2.14591 A28 2.10966 0.00000 -0.00000 0.00000 0.00000 2.10966 A29 2.02760 -0.00000 -0.00000 0.00000 0.00000 2.02760 A30 1.92788 -0.00000 -0.00000 0.00000 0.00000 1.92788 A31 1.93233 0.00000 -0.00000 0.00000 0.00000 1.93233 A32 1.91808 0.00000 -0.00000 0.00000 0.00000 1.91808 A33 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A34 1.89577 -0.00000 0.00000 -0.00000 -0.00000 1.89577 A35 1.88968 -0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 -0.00000 -0.00000 0.00000 0.00000 1.97863 A37 2.10655 0.00000 0.00000 -0.00000 -0.00000 2.10655 A38 2.19739 0.00000 -0.00000 0.00000 0.00000 2.19739 A39 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 -0.00000 -0.00000 0.00000 0.00000 2.04051 A41 2.16146 0.00000 -0.00000 0.00000 0.00000 2.16146 A42 2.13334 -0.00000 0.00000 -0.00000 -0.00000 2.13334 A43 2.05894 0.00000 -0.00000 0.00000 0.00000 2.05894 A44 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A45 1.99842 -0.00000 0.00000 -0.00000 -0.00000 1.99842 A46 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A47 2.20791 0.00000 -0.00000 0.00000 0.00000 2.20791 A48 2.04646 -0.00000 0.00000 -0.00000 -0.00000 2.04646 A49 2.11168 -0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12504 0.00000 -0.00000 0.00000 0.00000 2.12505 A51 2.06750 0.00000 -0.00000 0.00000 0.00000 2.06750 A52 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A53 2.09481 0.00000 -0.00000 0.00000 0.00000 2.09481 A54 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A55 2.14366 0.00000 0.00000 -0.00000 -0.00000 2.14366 A56 2.21008 0.00000 0.00000 0.00000 0.00000 2.21008 A57 1.92713 -0.00000 -0.00000 0.00000 0.00000 1.92713 A58 2.10426 -0.00000 -0.00000 -0.00000 -0.00000 2.10425 A59 2.25180 0.00000 0.00000 0.00000 0.00000 2.25180 A60 2.06876 0.00000 -0.00000 0.00000 0.00000 2.06876 A61 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 A62 2.12999 -0.00000 -0.00000 0.00000 0.00000 2.12999 A63 2.12504 0.00000 -0.00000 0.00000 0.00000 2.12504 A64 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A65 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A66 2.00326 -0.00000 0.00000 -0.00000 -0.00000 2.00326 A67 2.12311 0.00000 -0.00000 0.00000 0.00000 2.12311 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A70 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A71 2.07119 -0.00000 -0.00000 -0.00000 -0.00000 2.07119 A72 2.11128 0.00000 -0.00000 0.00000 0.00000 2.11128 A73 2.07480 -0.00000 -0.00000 -0.00000 -0.00000 2.07480 A74 2.09710 -0.00000 0.00000 -0.00000 -0.00000 2.09710 A75 2.09281 0.00000 -0.00000 0.00000 0.00000 2.09281 A76 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A77 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A78 2.09268 0.00000 -0.00000 0.00000 0.00000 2.09268 A79 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A80 2.09182 -0.00000 0.00000 -0.00000 0.00000 2.09182 A81 2.08888 -0.00000 0.00000 -0.00000 -0.00000 2.08887 A82 2.09633 0.00000 -0.00000 0.00000 0.00000 2.09633 A83 2.09798 0.00000 -0.00000 0.00000 0.00000 2.09798 A84 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14123 A85 3.14125 -0.00000 0.00000 -0.00000 0.00000 3.14125 D1 0.00659 0.00000 0.00000 -0.00001 -0.00001 0.00658 D2 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D3 -0.00344 -0.00000 -0.00000 0.00001 0.00001 -0.00343 D4 3.13580 -0.00000 0.00000 0.00002 0.00002 3.13582 D5 -2.79684 0.00000 -0.00000 0.00001 0.00000 -2.79684 D6 -0.71929 -0.00000 -0.00000 0.00001 0.00000 -0.71929 D7 1.40535 -0.00000 -0.00000 0.00000 -0.00000 1.40535 D8 3.12205 -0.00000 0.00000 -0.00001 -0.00000 3.12205 D9 -0.00193 0.00000 -0.00000 0.00001 0.00001 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-3.06328 0.00000 0.00000 0.00000 0.00000 -3.06328 D47 1.11976 0.00000 0.00000 -0.00000 0.00000 1.11976 D48 -3.10088 0.00000 0.00000 -0.00000 -0.00000 -3.10088 D49 0.04554 0.00000 0.00000 -0.00000 -0.00000 0.04554 D50 1.12529 -0.00000 0.00000 -0.00000 -0.00000 1.12528 D51 -2.01148 -0.00000 0.00000 -0.00000 -0.00000 -2.01148 D52 -0.99054 -0.00000 0.00000 -0.00000 -0.00000 -0.99054 D53 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 D54 1.12818 -0.00000 -0.00000 -0.00000 -0.00000 1.12817 D55 -0.97685 -0.00000 -0.00000 -0.00000 -0.00000 -0.97685 D56 -3.06356 -0.00000 -0.00000 -0.00000 -0.00000 -3.06356 D57 -1.08138 0.00000 -0.00000 -0.00000 -0.00000 -1.08138 D58 3.09678 0.00000 -0.00000 -0.00000 -0.00000 3.09678 D59 1.01007 -0.00000 -0.00000 -0.00000 -0.00000 1.01007 D60 -3.12107 -0.00000 -0.00000 -0.00000 -0.00000 -3.12107 D61 1.05709 0.00000 -0.00000 -0.00000 -0.00000 1.05709 D62 -1.02962 -0.00000 -0.00000 -0.00000 -0.00000 -1.02962 D63 1.96279 -0.00000 -0.00000 -0.00002 -0.00002 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0.00000 0.00000 -0.00026 D118 -3.14123 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D119 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D120 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D121 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 D124 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000722 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-5.570856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762181 -1.783574 2.572768 2 9 0 -3.576458 -1.129727 1.747048 3 9 0 -7.050842 -1.125917 -1.413770 4 8 0 -0.882216 0.268583 -1.283755 5 7 0 -2.117473 2.064321 0.707268 6 7 0 1.550358 -1.022604 0.242024 7 7 0 -1.795739 2.769053 -0.413826 8 7 0 -3.443661 3.817745 0.728154 9 7 0 8.663260 1.007579 -1.653298 10 6 0 -1.572421 -0.219487 -0.148429 11 6 0 -0.893763 -1.578010 0.258937 12 6 0 -1.438352 0.809787 1.010060 13 6 0 -3.058138 -0.467449 -0.480937 14 6 0 -0.817307 -2.549108 -0.933687 15 6 0 0.478715 -1.404464 0.870481 16 6 0 -3.987070 -0.905984 0.467983 17 6 0 -3.548089 -0.264533 -1.777211 18 6 0 2.664473 -0.994282 1.064303 19 6 0 -5.327151 -1.134706 0.189388 20 6 0 -4.885623 -0.480202 -2.109231 21 6 0 -3.100471 2.706241 1.368182 22 6 0 2.424362 -1.375943 2.363141 23 6 0 -5.753089 -0.911872 -1.114449 24 6 0 3.959092 -0.571843 0.499377 25 6 0 -2.622192 3.805622 -0.354374 26 6 0 5.141387 -0.590228 1.262261 27 6 0 4.027021 -0.136090 -0.836310 28 6 0 6.350567 -0.185562 0.714957 29 6 0 5.231587 0.270523 -1.394862 30 6 0 6.404920 0.249304 -0.621651 31 6 0 7.650255 0.667349 -1.190832 32 1 0 -1.534556 -2.018732 1.027100 33 1 0 -0.379188 1.023438 1.166858 34 1 0 -1.867219 0.423430 1.933593 35 1 0 -0.166821 -2.147241 -1.711437 36 1 0 -1.809847 -2.719494 -1.357591 37 1 0 -0.415225 -3.511144 -0.604997 38 1 0 -1.068591 1.226591 -1.351989 39 1 0 -2.850948 0.064419 -2.538031 40 1 0 -6.007383 -1.472759 0.961321 41 1 0 -5.252364 -0.319668 -3.116400 42 1 0 -3.521780 2.338439 2.292950 43 1 0 3.113646 -1.437651 3.192079 44 1 0 -2.624485 4.573638 -1.115336 45 1 0 5.123538 -0.926912 2.292934 46 1 0 3.119935 -0.120019 -1.428071 47 1 0 7.254412 -0.205384 1.313756 48 1 0 5.270349 0.605342 -2.425672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464652 0.000000 3 F 8.795927 4.697034 0.000000 4 O 4.667779 4.289520 6.325621 0.000000 5 N 5.155462 3.662202 6.246163 2.952068 0.000000 6 N 2.575397 5.344233 8.759736 3.148425 4.816486 7 N 6.015739 4.800086 6.617158 2.800651 1.362723 8 N 7.243375 5.053045 6.483779 4.817191 2.198570 9 N 9.384946 12.881814 15.860081 9.581169 11.086621 10 C 3.911732 2.904743 5.695244 1.415472 2.499015 11 C 2.852757 3.100368 6.396245 2.406229 3.868467 12 C 3.742983 2.979323 6.412640 2.421524 1.458335 13 C 5.064795 2.381426 4.152763 2.433289 2.950685 14 C 3.921231 4.100475 6.411935 2.840096 5.066250 15 C 1.766878 4.157918 7.873349 3.048271 4.335816 16 C 5.268365 1.361863 3.602231 3.753439 3.517863 17 C 6.309376 3.629017 3.625377 2.763076 3.693624 18 C 2.552874 6.279627 10.027239 4.437027 5.687665 19 C 6.571263 2.343343 2.353997 4.888437 4.561141 20 C 7.451012 4.123916 2.364062 4.155642 4.697864 21 C 6.043968 3.883909 6.166857 4.230319 1.347277 22 C 1.724225 6.037387 10.203287 5.190162 5.933430 23 C 7.536855 3.601854 1.348914 5.014733 5.039255 24 C 3.998436 7.658488 11.188645 5.227250 6.627007 25 C 7.159696 5.448327 6.712327 4.049927 2.100942 26 C 4.724294 8.747966 12.493941 6.595722 7.748915 27 C 4.999520 8.091597 11.136977 4.946168 6.706656 28 C 6.102063 10.025093 13.601967 7.517596 8.761834 29 C 6.319572 9.455896 12.361572 6.114813 7.851455 30 C 6.795396 10.350863 13.549030 7.317179 8.814277 31 C 8.222973 11.743071 14.811744 8.542290 10.048026 32 H 2.778379 2.340517 6.097899 3.316233 4.136834 33 H 3.340453 3.898112 7.469293 2.613111 2.077569 34 H 3.491870 2.317023 6.362018 3.368313 2.063740 35 H 4.398831 4.962064 6.965734 2.555565 5.233778 36 H 4.789468 3.909867 5.478200 3.129626 5.219499 37 H 3.803811 4.603983 7.097523 3.868480 5.975408 38 H 5.274138 4.630946 6.428487 0.978351 2.458146 39 H 6.526105 4.507133 4.507768 2.343245 3.881953 40 H 6.965656 2.577680 2.617282 5.860032 5.263732 41 H 8.407403 5.207493 2.604518 4.775230 5.489207 42 H 5.951605 3.511293 6.180277 4.903511 2.135792 43 H 2.456135 6.851309 11.163684 6.237888 6.767769 44 H 8.092328 6.451967 7.222647 4.647297 3.142551 45 H 4.453494 8.719464 12.727717 7.091614 7.993375 46 H 4.932862 7.479477 10.220408 4.023562 6.063123 47 H 6.798887 10.878875 14.592021 8.554322 9.661864 48 H 7.142472 9.934186 12.483307 6.266693 8.156215 6 7 8 9 10 6 N 0.000000 7 N 5.099330 0.000000 8 N 6.971766 2.262636 0.000000 9 N 7.635919 10.678471 12.654875 0.000000 10 C 3.247953 3.008601 4.535326 10.418228 0.000000 11 C 2.506490 4.490336 5.986344 10.083581 1.572293 12 C 3.588861 2.448244 3.626092 10.448692 1.555467 13 C 4.697777 3.474636 4.469163 11.871871 1.542532 14 C 3.052598 5.432349 7.084933 10.151306 2.571762 15 C 1.299691 4.923498 6.532745 8.897988 2.578663 16 C 5.543263 4.368685 4.761995 12.968901 2.584912 17 C 5.535896 3.759280 4.790903 12.278056 2.560903 18 C 1.384990 6.020054 7.783181 6.883185 4.474628 19 C 6.878625 5.298497 5.325840 14.272928 3.879400 20 C 6.873460 4.793687 5.348118 13.637947 3.858760 21 C 6.066525 2.209486 1.327727 12.263774 3.632483 22 C 2.321179 6.534661 8.005078 7.793382 4.860005 23 C 7.429174 5.449835 5.576552 14.553549 4.346330 24 C 2.464024 6.716666 8.609389 5.409046 5.580452 25 C 6.409183 1.327040 1.358978 11.699474 4.164846 26 C 3.758101 7.887823 9.665327 4.843249 6.870423 27 C 2.842985 6.520957 8.596013 4.844601 5.642152 28 C 4.895540 8.738776 10.580810 3.518631 7.969964 29 C 4.231196 7.522526 9.609886 3.519434 6.934568 30 C 5.092195 8.581558 10.561737 2.596031 8.005103 31 C 6.489820 9.708126 11.691128 1.164392 9.323671 32 H 3.335463 5.006732 6.148050 10.969892 2.149553 33 H 2.960533 2.748154 4.170325 9.472032 2.167637 34 H 4.078266 3.319252 3.931874 11.139928 2.198878 35 H 2.833641 5.339205 7.229823 9.376918 2.852182 36 H 4.090133 5.569115 7.053736 11.120454 2.787200 37 H 3.282346 6.432981 8.041228 10.194934 3.518887 38 H 3.802453 1.946299 4.084364 9.738977 1.947702 39 H 5.318065 3.597326 5.010661 11.586600 2.724965 40 H 7.605228 6.133673 5.883577 15.106822 4.740372 41 H 7.619066 5.365851 5.930446 14.055136 4.728729 42 H 6.421019 3.239025 2.154771 12.877082 4.037737 43 H 3.364367 7.402768 8.757191 7.762412 5.882359 44 H 7.112641 2.106055 2.154270 11.849868 5.001580 45 H 4.121044 8.298379 9.917520 5.643105 7.162162 46 H 2.463218 5.791311 7.952112 5.661330 4.864728 47 H 5.861117 9.681790 11.444530 3.501362 8.947132 48 H 4.858512 7.658901 9.808165 3.502885 7.258765 11 12 13 14 15 11 C 0.000000 12 C 2.561706 0.000000 13 C 2.542691 2.545214 0.000000 14 C 1.539880 3.930144 3.091862 0.000000 15 C 1.512548 2.932156 3.900469 2.498981 0.000000 16 C 3.172359 3.119884 1.398455 3.835613 4.511510 17 C 3.593962 3.657052 1.400554 3.658959 4.952259 18 C 3.694645 4.482275 5.950933 4.304909 2.232343 19 C 4.456039 4.424626 2.458249 4.858037 5.851900 20 C 4.769522 4.824700 2.447693 4.713116 6.205567 21 C 4.945178 2.547043 3.673328 6.174960 5.473223 22 C 3.934268 4.639915 6.242753 4.770096 2.452426 23 C 5.093425 5.108288 2.803856 5.203380 6.558809 24 C 4.961894 5.594828 7.086144 5.364443 3.597778 25 C 5.687452 3.498311 4.297115 6.631426 6.185539 26 C 6.197210 6.731762 8.383677 6.645709 4.749419 27 C 5.243359 5.845859 7.101800 5.412915 4.136712 28 C 7.391021 7.857803 9.488591 7.725465 5.999047 29 C 6.608483 7.110734 8.372539 6.689703 5.525139 30 C 7.575308 8.030787 9.491207 7.751712 6.330981 31 C 8.952303 9.352380 10.791729 9.061531 7.744186 32 H 1.093126 2.830206 2.646121 2.154166 2.110714 33 H 2.802970 1.091816 3.480625 4.167413 2.592016 34 H 2.785292 1.089087 2.835827 4.261408 3.158292 35 H 2.175969 4.215134 3.563081 1.090653 2.763103 36 H 2.180679 4.266101 2.720012 1.092640 3.454147 37 H 2.170804 4.725003 4.032923 1.093262 2.722915 38 H 3.239048 2.426875 2.754415 3.807102 3.775709 39 H 3.788294 3.891009 2.134817 3.679693 4.986204 40 H 5.162706 5.107684 3.433483 5.629074 6.487094 41 H 5.654532 5.731495 3.432511 5.422580 7.065216 42 H 5.136366 2.885005 3.972710 6.450851 5.660097 43 H 4.968134 5.525656 7.247294 5.806004 3.511949 44 H 6.536574 4.482276 5.099321 7.350674 7.022182 45 H 6.385059 6.907987 8.651317 6.952427 4.881169 46 H 4.591460 5.252333 6.259901 4.652609 3.729502 47 H 8.330037 8.757109 10.470831 8.700385 6.895242 48 H 7.068977 7.540074 8.619546 7.016847 6.153349 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678804 6.870419 0.000000 19 C 1.387713 2.791017 8.040601 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826824 4.349639 6.857171 4.593531 5.043074 22 C 6.702160 7.351729 1.374882 8.054152 8.616284 23 C 2.371277 2.391721 8.695350 1.389629 1.388678 24 C 7.953246 7.850800 1.474325 9.308449 9.221834 25 C 4.973770 4.409978 7.280148 5.658561 5.154700 26 C 9.168386 9.211485 2.517449 10.537448 10.579225 27 C 8.155952 7.634400 2.491055 9.463077 9.009659 28 C 10.365652 10.207866 3.789902 11.728010 11.589427 29 C 9.478290 8.804271 3.773234 10.769005 10.170145 30 C 10.512632 10.033032 4.287177 11.841231 11.411460 31 C 11.859780 11.252340 5.718800 13.174426 12.621750 32 H 2.750571 3.872426 4.322352 3.983346 4.840795 33 H 4.150651 4.513130 3.653161 5.485925 5.770759 34 H 2.899849 4.131426 4.827195 4.176263 5.125597 35 H 4.569999 3.870644 4.129198 5.591724 5.020393 36 H 3.370733 3.037170 5.372288 4.156456 3.878117 37 H 4.549310 4.661481 4.313432 5.514121 5.606585 38 H 4.046936 2.924410 4.970564 5.107534 4.249270 39 H 3.356869 1.083079 6.672146 3.874054 2.149508 40 H 2.155524 3.873951 8.685657 1.082994 3.416403 41 H 3.846107 2.168185 8.978291 3.405601 1.083818 42 H 3.751437 4.831394 7.133466 4.443768 5.402223 43 H 7.623880 8.393376 2.219407 8.964095 9.644113 44 H 5.864281 4.969811 7.982835 6.449178 5.625111 45 H 9.291612 9.602183 2.749740 10.662316 10.943578 46 H 7.397451 6.678722 2.680244 8.660198 8.042554 47 H 11.295003 11.236174 4.663918 12.665843 12.616371 48 H 9.816167 8.884932 4.639968 11.053204 10.218723 21 22 23 24 25 21 C 0.000000 22 C 6.941034 0.000000 23 C 5.127435 8.898298 0.000000 24 C 7.831864 2.544718 9.851219 0.000000 25 C 2.098711 7.726656 5.712704 7.950119 0.000000 26 C 8.877283 3.035047 11.155350 1.407179 9.066982 27 C 7.983719 3.787115 9.814772 1.406611 7.744765 28 C 9.905118 4.421380 12.262657 2.432045 9.878433 29 C 9.109903 4.971313 11.051688 2.432481 8.675332 30 C 10.017407 5.234047 12.223272 2.813016 9.706059 31 C 11.237605 6.641967 13.496274 4.244654 10.773653 32 H 4.989368 4.227436 4.858744 5.705449 6.083956 33 H 3.205891 3.879177 6.150497 4.670238 3.884039 34 H 2.655527 4.673320 5.116013 6.082224 4.152589 35 H 6.453421 4.889920 5.752297 4.938900 6.580809 36 H 6.207589 5.794611 4.344626 6.429728 6.651578 37 H 7.054067 4.629491 5.958906 5.384588 7.646476 38 H 3.703678 5.725041 5.154995 5.651505 3.171800 39 H 4.722286 7.343367 3.376707 7.483804 4.337889 40 H 5.106830 8.548029 2.165198 10.017768 6.407174 41 H 5.822220 9.490692 2.146914 9.898907 5.618239 42 H 1.080729 7.011289 5.210915 8.224967 3.157563 43 H 7.688543 1.079842 9.871253 2.952126 8.542195 44 H 3.143501 8.543313 6.314982 8.510392 1.081165 45 H 9.038213 2.737171 11.397873 2.167684 9.455234 46 H 7.382427 4.053943 8.913807 2.150205 7.038147 47 H 10.756586 5.079449 13.251053 3.414182 10.789724 48 H 9.427499 5.912518 11.204349 3.414831 8.764946 26 27 28 29 30 26 C 0.000000 27 C 2.419102 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459483 1.431639 32 H 6.831115 6.160176 8.101426 7.542365 8.420074 33 H 5.752371 4.977134 6.852408 6.213701 7.058482 34 H 7.113279 6.536626 8.329943 7.841877 8.659554 35 H 6.280465 4.732746 7.225782 5.923564 7.079466 36 H 7.727681 6.404275 8.792533 7.650058 8.765715 37 H 6.549377 5.583730 7.653608 6.841884 7.788172 38 H 6.978464 5.299819 7.830092 6.372452 7.572440 39 H 8.874019 7.088195 9.762802 8.165580 9.453983 40 H 11.187694 10.281411 12.427249 11.614865 12.630779 41 H 11.281664 9.557170 12.219873 10.640736 11.934814 42 H 9.202710 8.538147 10.311347 9.720991 10.554561 43 H 2.924732 4.330847 4.263979 5.333251 5.312517 44 H 9.624306 8.154871 10.322380 8.961741 10.023660 45 H 1.084417 3.408800 2.131950 3.878835 3.394147 46 H 3.397830 1.083163 3.877351 2.147720 3.402622 47 H 2.148402 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376005 3.257178 0.000000 34 H 10.020172 2.626128 1.778237 0.000000 35 H 8.324640 3.063788 4.287527 4.773463 0.000000 36 H 10.049480 2.500721 4.735945 4.551172 1.775448 37 H 9.102471 2.478697 4.868594 4.902408 1.773738 38 H 8.738249 4.050840 2.619377 3.475330 3.510717 39 H 10.604421 4.333885 4.555823 4.592606 3.574806 40 H 13.990816 4.506506 6.160343 4.656373 6.458385 41 H 13.082798 5.820439 6.625563 6.124854 5.583610 42 H 11.821322 4.953420 3.587923 2.556163 6.885651 43 H 6.649945 5.160482 4.728464 5.464104 5.942176 44 H 10.992502 7.016931 4.780554 5.205156 7.180924 45 H 4.589401 6.864737 5.945746 7.129041 6.746264 46 H 4.604349 5.594395 4.503889 6.038860 3.872040 47 H 2.681663 8.978662 7.733268 9.164265 8.246048 48 H 2.681908 8.069332 6.708080 8.365474 6.135932 36 37 38 39 40 36 H 0.000000 37 H 1.771463 0.000000 38 H 4.015107 4.840560 0.000000 39 H 3.198047 4.738568 2.436008 0.000000 40 H 4.954898 6.154722 6.085192 4.956961 0.000000 41 H 4.550110 6.315900 4.796668 2.499767 4.304357 42 H 6.468374 7.229551 4.532099 5.381408 4.740959 43 H 6.825204 5.583018 6.725909 8.406353 9.389925 44 H 7.342487 8.396725 3.698586 4.733751 7.232940 45 H 8.038129 6.764181 7.501033 9.376214 11.223571 46 H 5.573598 4.967347 4.400329 6.075975 9.531371 47 H 9.778428 8.569306 8.856022 10.817919 13.326878 48 H 7.894587 7.251625 6.459172 8.140067 11.957319 41 42 43 44 45 41 H 0.000000 42 H 6.270688 0.000000 43 H 10.537407 7.687403 0.000000 44 H 5.903766 4.173448 9.360320 0.000000 45 H 11.717038 9.241430 2.260305 10.094762 0.000000 46 H 8.543168 8.000149 4.804371 7.424728 4.302485 47 H 13.268716 11.115583 4.710894 11.239758 2.453573 48 H 10.585851 10.127711 6.354866 8.932679 4.963325 46 47 48 46 H 0.000000 47 H 4.961734 0.000000 48 H 2.479039 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6606216011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= 0.000001 -0.000005 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1473 420. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1649 1448. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000745 -0.000003520 -0.000002412 2 9 0.000000057 -0.000002475 -0.000000560 3 9 -0.000000094 0.000000722 -0.000000114 4 8 -0.000000159 0.000000650 0.000000458 5 7 -0.000000959 -0.000000309 0.000002241 6 7 0.000000153 -0.000001050 -0.000001293 7 7 0.000000590 0.000000556 0.000003195 8 7 -0.000000668 -0.000001691 0.000005436 9 7 -0.000000311 0.000003112 0.000000002 10 6 0.000000084 0.000000148 0.000000041 11 6 0.000000292 -0.000000540 -0.000001707 12 6 0.000000243 -0.000001283 0.000001166 13 6 -0.000000137 0.000000099 -0.000000341 14 6 0.000000266 0.000000754 -0.000002839 15 6 0.000000078 0.000000033 -0.000001502 16 6 0.000000135 -0.000001318 -0.000000362 17 6 -0.000000255 0.000001650 0.000000437 18 6 0.000000167 -0.000000702 -0.000001333 19 6 0.000000282 -0.000000907 -0.000000190 20 6 -0.000000235 0.000001692 0.000000329 21 6 -0.000000152 -0.000001505 0.000004034 22 6 0.000000696 -0.000001971 -0.000001536 23 6 -0.000000071 0.000000405 -0.000000255 24 6 0.000000298 -0.000000136 -0.000001112 25 6 -0.000000658 -0.000000879 0.000005483 26 6 0.000000397 -0.000000853 -0.000001337 27 6 -0.000000175 0.000001673 -0.000000941 28 6 0.000000064 0.000000024 -0.000001079 29 6 -0.000000144 0.000002308 -0.000000170 30 6 0.000000011 0.000001625 -0.000000651 31 6 -0.000000644 0.000002320 -0.000000301 32 1 0.000000550 -0.000001407 -0.000002106 33 1 -0.000000014 -0.000001360 0.000001438 34 1 0.000000216 -0.000002344 0.000000706 35 1 0.000000008 0.000001992 -0.000002282 36 1 0.000000246 0.000001296 -0.000002709 37 1 0.000000353 0.000000619 -0.000003918 38 1 -0.000000671 0.000001471 0.000001857 39 1 -0.000000311 0.000002566 0.000000724 40 1 0.000000323 -0.000001964 -0.000000673 41 1 -0.000000510 0.000002860 0.000000528 42 1 -0.000000043 -0.000003010 0.000003347 43 1 0.000000806 -0.000003189 -0.000002059 44 1 -0.000000776 0.000000804 0.000005794 45 1 0.000000369 -0.000001998 -0.000001755 46 1 -0.000000181 0.000002044 -0.000000459 47 1 0.000000232 -0.000000525 -0.000001224 48 1 -0.000000493 0.000003516 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001062 RMS 0.000000201 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= 4.37D-11 DEPred=-5.57D-12 R=-7.84D+00 Trust test=-7.84D+00 RLast= 3.87D-04 DXMaxT set to 1.82D-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 --- 0.00061 0.00240 0.00354 0.00398 0.00515 Eigenvalues --- 0.00735 0.00964 0.01345 0.01394 0.01470 Eigenvalues --- 0.01741 0.01770 0.01885 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02120 0.02129 Eigenvalues --- 0.02131 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02258 0.02396 Eigenvalues --- 0.02445 0.02587 0.02945 0.03765 0.04751 Eigenvalues --- 0.04875 0.04933 0.05344 0.05511 0.05622 Eigenvalues --- 0.05664 0.05807 0.05857 0.06347 0.07075 Eigenvalues --- 0.07859 0.08252 0.08308 0.09432 0.12581 Eigenvalues --- 0.14164 0.15291 0.15473 0.15982 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16013 0.16100 0.16120 0.16246 0.17201 Eigenvalues --- 0.18026 0.19015 0.19635 0.20358 0.21983 Eigenvalues --- 0.22401 0.22732 0.23020 0.23925 0.23969 Eigenvalues --- 0.24261 0.24501 0.24849 0.24993 0.24995 Eigenvalues --- 0.25175 0.25467 0.25761 0.25915 0.26457 Eigenvalues --- 0.26870 0.27723 0.28544 0.29279 0.30398 Eigenvalues --- 0.31486 0.31731 0.33407 0.34301 0.34441 Eigenvalues --- 0.34543 0.34673 0.34689 0.34822 0.35101 Eigenvalues --- 0.35270 0.35439 0.35446 0.35529 0.35535 Eigenvalues --- 0.35615 0.35655 0.35673 0.35917 0.36113 Eigenvalues --- 0.36260 0.40723 0.41133 0.41201 0.41698 Eigenvalues --- 0.41998 0.42797 0.43989 0.44361 0.45031 Eigenvalues --- 0.45604 0.46141 0.46552 0.46885 0.47110 Eigenvalues --- 0.47366 0.47973 0.48347 0.49196 0.50474 Eigenvalues --- 0.51263 0.53070 0.53709 0.54824 0.59551 Eigenvalues --- 0.63041 0.64031 1.25646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.36056585D-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: 0.38878 0.61122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 -0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 -0.00000 0.00000 -0.00000 2.57355 R4 2.54908 0.00000 -0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 -0.00000 0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 0.00000 0.00000 -0.00000 0.00000 1.84882 R7 2.57517 -0.00000 -0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 -0.00000 0.00000 0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00000 2.54598 R10 2.45606 -0.00000 0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 -0.00000 -0.00000 -0.00000 -0.00000 2.50904 R14 2.56810 0.00000 -0.00000 0.00000 0.00000 2.56810 R15 2.20038 0.00000 0.00000 -0.00000 0.00000 2.20038 R16 2.97120 0.00000 -0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 0.00000 -0.00000 0.00000 2.90995 R20 2.85830 0.00000 0.00000 0.00000 0.00000 2.85830 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 -0.00000 0.00000 -0.00000 2.06323 R23 2.05808 -0.00000 -0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R25 2.64666 -0.00000 -0.00000 -0.00000 -0.00000 2.64666 R26 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 -0.00000 0.00000 -0.00000 2.06597 R29 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R30 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R31 2.04672 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00619 D25 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D26 0.00618 -0.00000 -0.00000 -0.00000 -0.00000 0.00618 D27 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D28 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D29 3.13825 0.00000 0.00000 0.00000 0.00000 3.13825 D30 -0.92394 0.00000 0.00000 0.00000 0.00000 -0.92393 D31 1.25172 0.00000 0.00000 0.00000 0.00000 1.25173 D32 -2.98434 0.00000 0.00000 0.00000 0.00000 -2.98434 D33 -2.99162 0.00000 0.00000 0.00000 0.00000 -2.99161 D34 -0.81596 0.00000 -0.00000 0.00000 0.00000 -0.81595 D35 1.23116 0.00000 0.00000 0.00000 0.00000 1.23116 D36 1.17036 -0.00000 0.00000 0.00000 0.00000 1.17036 D37 -2.93716 -0.00000 -0.00000 0.00000 0.00000 -2.93716 D38 -0.89004 -0.00000 -0.00000 0.00000 0.00000 -0.89004 D39 1.14914 0.00000 -0.00000 0.00000 0.00000 1.14914 D40 -0.93719 -0.00000 -0.00000 0.00000 -0.00000 -0.93719 D41 -3.03733 0.00000 -0.00000 0.00000 0.00000 -3.03733 D42 -3.08716 -0.00000 -0.00000 0.00000 0.00000 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0.00185 0.00000 0.00000 0.00000 0.00000 0.00186 D80 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D81 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D82 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D83 3.13285 0.00000 0.00000 0.00000 0.00000 3.13285 D84 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D85 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00005 D86 -3.13906 -0.00000 0.00001 0.00000 0.00001 -3.13904 D87 3.13939 0.00000 -0.00000 0.00000 0.00000 3.13939 D88 0.00039 0.00000 0.00001 0.00000 0.00001 0.00040 D89 -3.08088 0.00000 0.00011 0.00000 0.00011 -3.08076 D90 0.06133 0.00000 0.00011 0.00000 0.00011 0.06145 D91 0.06295 0.00000 0.00012 0.00000 0.00012 0.06307 D92 -3.07803 0.00000 0.00012 0.00000 0.00012 -3.07791 D93 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D96 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D97 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D98 -0.00211 -0.00000 -0.00000 0.00000 -0.00000 -0.00211 D99 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D100 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D101 -3.13852 0.00000 0.00001 0.00000 0.00001 -3.13852 D102 0.00759 0.00000 0.00001 0.00000 0.00001 0.00761 D103 0.00246 0.00000 0.00001 0.00000 0.00001 0.00247 D104 -3.13461 0.00000 0.00001 0.00000 0.00001 -3.13459 D105 3.13912 -0.00000 -0.00001 0.00000 -0.00001 3.13912 D106 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D107 -0.00187 -0.00000 -0.00001 0.00000 -0.00001 -0.00188 D108 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D109 -0.00141 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D110 -3.14080 -0.00000 0.00000 -0.00000 0.00000 -3.14080 D111 3.13573 -0.00000 -0.00001 -0.00000 -0.00001 3.13572 D112 -0.00365 -0.00000 -0.00001 -0.00000 -0.00001 -0.00366 D113 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D114 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14045 D115 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D116 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D119 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D120 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00084 -0.00000 0.00000 -0.00000 0.00000 0.00084 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D124 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.089949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783546 2.572787 2 9 0 -3.576468 -1.129707 1.747057 3 9 0 -7.050842 -1.125932 -1.413771 4 8 0 -0.882217 0.268564 -1.283761 5 7 0 -2.117473 2.064327 0.707246 6 7 0 1.550359 -1.022608 0.242032 7 7 0 -1.795738 2.769051 -0.413853 8 7 0 -3.443659 3.817752 0.728122 9 7 0 8.663256 1.007591 -1.653295 10 6 0 -1.572421 -0.219492 -0.148429 11 6 0 -0.893763 -1.578010 0.258952 12 6 0 -1.438352 0.809796 1.010048 13 6 0 -3.058139 -0.467458 -0.480937 14 6 0 -0.817303 -2.549122 -0.933661 15 6 0 0.478715 -1.404456 0.870496 16 6 0 -3.987074 -0.905980 0.467987 17 6 0 -3.548086 -0.264556 -1.777213 18 6 0 2.664474 -0.994275 1.064311 19 6 0 -5.327155 -1.134704 0.189391 20 6 0 -4.885620 -0.480229 -2.109235 21 6 0 -3.100468 2.706253 1.368159 22 6 0 2.424363 -1.375913 2.363156 23 6 0 -5.753089 -0.911886 -1.114450 24 6 0 3.959093 -0.571841 0.499380 25 6 0 -2.622193 3.805620 -0.354406 26 6 0 5.141410 -0.590343 1.262226 27 6 0 4.026997 -0.135975 -0.836271 28 6 0 6.350589 -0.185674 0.714922 29 6 0 5.231562 0.270641 -1.394823 30 6 0 6.404917 0.249310 -0.621649 31 6 0 7.650251 0.667358 -1.190831 32 1 0 -1.534556 -2.018724 1.027119 33 1 0 -0.379187 1.023448 1.166844 34 1 0 -1.867218 0.423449 1.933585 35 1 0 -0.166816 -2.147261 -1.711414 36 1 0 -1.809842 -2.719515 -1.357565 37 1 0 -0.415219 -3.511154 -0.604960 38 1 0 -1.068597 1.226570 -1.352007 39 1 0 -2.850943 0.064387 -2.538034 40 1 0 -6.007390 -1.472746 0.961326 41 1 0 -5.252359 -0.319705 -3.116407 42 1 0 -3.521775 2.338459 2.292931 43 1 0 3.113646 -1.437596 3.192097 44 1 0 -2.624487 4.573630 -1.115375 45 1 0 5.123579 -0.927129 2.292866 46 1 0 3.119894 -0.119818 -1.428003 47 1 0 7.254453 -0.205586 1.313690 48 1 0 5.270306 0.605550 -2.425604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464664 0.000000 3 F 8.795933 4.697033 0.000000 4 O 4.667780 4.289523 6.325618 0.000000 5 N 5.155461 3.662202 6.246166 2.952072 0.000000 6 N 2.575397 5.344243 8.759738 3.148428 4.816491 7 N 6.015739 4.800088 6.617162 2.800660 1.362723 8 N 7.243371 5.053040 6.483786 4.817198 2.198569 9 N 9.384944 12.881819 15.860080 9.581167 11.086611 10 C 3.911732 2.904748 5.695245 1.415472 2.499018 11 C 2.852758 3.100377 6.396249 2.406228 3.868469 12 C 3.742983 2.979328 6.412643 2.421524 1.458335 13 C 5.064797 2.381427 4.152763 2.433288 2.950689 14 C 3.921232 4.100485 6.411940 2.840095 5.066254 15 C 1.766878 4.157927 7.873352 3.048271 4.335815 16 C 5.268371 1.361863 3.602231 3.753440 3.517866 17 C 6.309378 3.629018 3.625376 2.763072 3.693628 18 C 2.552874 6.279637 10.027242 4.437029 5.687667 19 C 6.571270 2.343342 2.353997 4.888436 4.561144 20 C 7.451015 4.123916 2.364062 4.155638 4.697869 21 C 6.043963 3.883906 6.166865 4.230325 1.347277 22 C 1.724226 6.037397 10.203292 5.190162 5.933427 23 C 7.536861 3.601853 1.348914 5.014730 5.039259 24 C 3.998435 7.658498 11.188647 5.227251 6.627008 25 C 7.159694 5.448324 6.712331 4.049935 2.100940 26 C 4.724293 8.747993 12.493952 6.595746 7.748978 27 C 4.999518 8.091586 11.136967 4.946138 6.706585 28 C 6.102061 10.025117 13.601977 7.517616 8.761885 29 C 6.319571 9.455886 12.361562 6.114789 7.851390 30 C 6.795394 10.350870 13.549029 7.317178 8.814272 31 C 8.222971 11.743077 14.811743 8.542289 10.048017 32 H 2.778381 2.340527 6.097904 3.316233 4.136837 33 H 3.340451 3.898119 7.469296 2.613112 2.077569 34 H 3.491869 2.317029 6.362023 3.368313 2.063739 35 H 4.398830 4.962072 6.965738 2.555562 5.233780 36 H 4.789469 3.909876 5.478206 3.129624 5.219504 37 H 3.803811 4.603994 7.097531 3.868478 5.975411 38 H 5.274140 4.630945 6.428478 0.978351 2.458150 39 H 6.526103 4.507133 4.507768 2.343239 3.881956 40 H 6.965666 2.577679 2.617281 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775226 5.489211 42 H 5.951599 3.511288 6.180288 4.903515 2.135792 43 H 2.456137 6.851319 11.163690 6.237885 6.767759 44 H 8.092326 6.451964 7.222649 4.647306 3.142549 45 H 4.453491 8.719505 12.727733 7.091652 7.993487 46 H 4.932861 7.479448 10.220388 4.023499 6.062985 47 H 6.798886 10.878908 14.592036 8.554354 9.661949 48 H 7.142470 9.934165 12.483290 6.266651 8.156106 6 7 8 9 10 6 N 0.000000 7 N 5.099337 0.000000 8 N 6.971771 2.262637 0.000000 9 N 7.635919 10.678460 12.654862 0.000000 10 C 3.247955 3.008606 4.535330 10.418226 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588865 2.448244 3.626091 10.448684 1.555467 13 C 4.697780 3.474643 4.469169 11.871870 1.542532 14 C 3.052593 5.432357 7.084939 10.151309 2.571763 15 C 1.299691 4.923500 6.532744 8.897988 2.578664 16 C 5.543268 4.368690 4.761997 12.968902 2.584914 17 C 5.535896 3.759288 4.790914 12.278053 2.560902 18 C 1.384990 6.020057 7.783182 6.883184 4.474629 19 C 6.878629 5.298500 5.325843 14.272929 3.879402 20 C 6.873460 4.793694 5.348130 13.637944 3.858760 21 C 6.066529 2.209487 1.327726 12.263761 3.632486 22 C 2.321180 6.534658 8.005072 7.793378 4.860005 23 C 7.429177 5.449840 5.576560 14.553548 4.346331 24 C 2.464024 6.716668 8.609389 5.409045 5.580453 25 C 6.409190 1.327040 1.358978 11.699462 4.164850 26 C 3.758097 7.887890 9.665402 4.843248 6.870445 27 C 2.842990 6.520879 8.595929 4.844602 5.642126 28 C 4.895538 8.738832 10.580874 3.518630 7.969982 29 C 4.231199 7.522453 9.609805 3.519435 6.934546 30 C 5.092195 8.581552 10.561729 2.596031 8.005101 31 C 6.489820 9.708117 11.691117 1.164392 9.323669 32 H 3.335462 5.006736 6.148051 10.969893 2.149554 33 H 2.960537 2.748154 4.170323 9.472022 2.167637 34 H 4.078268 3.319251 3.931870 11.139919 2.198877 35 H 2.833635 5.339211 7.229829 9.376921 2.852182 36 H 4.090129 5.569124 7.053744 11.120456 2.787201 37 H 3.282339 6.432987 8.041232 10.194938 3.518888 38 H 3.802459 1.946308 4.084371 9.738977 1.947700 39 H 5.318063 3.597333 5.010673 11.586594 2.724962 40 H 7.605234 6.133675 5.883577 15.106825 4.740374 41 H 7.619065 5.365858 5.930460 14.055132 4.728729 42 H 6.421021 3.239027 2.154770 12.877068 4.037739 43 H 3.364367 7.402757 8.757175 7.762404 5.882357 44 H 7.112649 2.106054 2.154269 11.849858 5.001585 45 H 4.121036 8.298495 9.917655 5.643105 7.162199 46 H 2.463227 5.791158 7.951954 5.661331 4.864676 47 H 5.861114 9.681882 11.444638 3.501360 8.947161 48 H 4.858517 7.658777 9.808029 3.502885 7.258729 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835619 4.511514 17 C 3.593962 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482276 5.950935 4.304906 2.232343 19 C 4.456043 4.424630 2.458249 4.858043 5.851905 20 C 4.769524 4.824702 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673335 6.174965 5.473221 22 C 3.934270 4.639913 6.242755 4.770097 2.452427 23 C 5.093428 5.108292 2.803857 5.203384 6.558812 24 C 4.961894 5.594829 7.086146 5.364439 3.597778 25 C 5.687455 3.498310 4.297121 6.631433 6.185540 26 C 6.197206 6.731809 8.383694 6.645676 4.749417 27 C 5.243363 5.845803 7.101781 5.412948 4.136714 28 C 7.391018 7.857841 9.488606 7.725438 5.999045 29 C 6.608486 7.110686 8.372522 6.689732 5.525141 30 C 7.575308 8.030782 9.491206 7.751712 6.330981 31 C 8.952303 9.352372 10.791728 9.061532 7.744186 32 H 1.093126 2.830207 2.646123 2.154166 2.110714 33 H 2.802970 1.091816 3.480627 4.167412 2.592014 34 H 2.785292 1.089087 2.835829 4.261408 3.158290 35 H 2.175969 4.215133 3.563083 1.090653 2.763101 36 H 2.180679 4.266103 2.720015 1.092640 3.454146 37 H 2.170804 4.725004 4.032926 1.093262 2.722914 38 H 3.239047 2.426876 2.754410 3.807100 3.775711 39 H 3.788292 3.891007 2.134816 3.679692 4.986201 40 H 5.162712 5.107689 3.433483 5.629082 6.487100 41 H 5.654532 5.731497 3.432511 5.422582 7.065216 42 H 5.136365 2.885004 3.972716 6.450854 5.660093 43 H 4.968137 5.525649 7.247295 5.806008 3.511950 44 H 6.536578 4.482275 5.099327 7.350682 7.022183 45 H 6.385049 6.908072 8.651346 6.952368 4.881162 46 H 4.591468 5.252227 6.259863 4.652678 3.729507 47 H 8.330032 8.757171 10.470855 8.700344 6.895240 48 H 7.068983 7.539995 8.619518 7.016897 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678809 6.870419 0.000000 19 C 1.387713 2.791017 8.040605 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826828 4.349648 6.857171 4.593536 5.043085 22 C 6.702165 7.351729 1.374882 8.054158 8.616286 23 C 2.371277 2.391721 8.695353 1.389630 1.388678 24 C 7.953251 7.850798 1.474325 9.308453 9.221833 25 C 4.973772 4.409987 7.280150 5.658563 5.154709 26 C 9.168406 9.211497 2.517448 10.537464 10.579235 27 C 8.155938 7.634382 2.491056 9.463065 9.009644 28 C 10.365669 10.207876 3.789901 11.728024 11.589436 29 C 9.478278 8.804254 3.773234 10.768994 10.170131 30 C 10.512634 10.033029 4.287176 11.841233 11.411458 31 C 11.859781 11.252336 5.718799 13.174426 12.621747 32 H 2.750577 3.872427 4.322352 3.983351 4.840797 33 H 4.150655 4.513131 3.653162 5.485929 5.770760 34 H 2.899853 4.131428 4.827195 4.176268 5.125601 35 H 4.570004 3.870645 4.129193 5.591728 5.020395 36 H 3.370740 3.037173 5.372284 4.156463 3.878120 37 H 4.549317 4.661483 4.313427 5.514129 5.606588 38 H 4.046932 2.924402 4.970570 5.107528 4.249261 39 H 3.356869 1.083079 6.672142 3.874054 2.149508 40 H 2.155524 3.873951 8.685664 1.082994 3.416402 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751441 4.831403 7.133463 4.443775 5.402235 43 H 7.623884 8.393375 2.219406 8.964101 9.644114 44 H 5.864282 4.969820 7.982838 6.449179 5.625120 45 H 9.291642 9.602204 2.749737 10.662341 10.943595 46 H 7.397420 6.678687 2.680244 8.660173 8.042526 47 H 11.295029 11.236192 4.663917 12.665866 12.616386 48 H 9.816144 8.884905 4.639969 11.053184 10.218701 21 22 23 24 25 21 C 0.000000 22 C 6.941027 0.000000 23 C 5.127444 8.898303 0.000000 24 C 7.831863 2.544718 9.851221 0.000000 25 C 2.098711 7.726652 5.712709 7.950121 0.000000 26 C 8.877349 3.035047 11.155362 1.407179 9.067057 27 C 7.983642 3.787112 9.814760 1.406611 7.744681 28 C 9.905173 4.421379 12.262668 2.432044 9.878497 29 C 9.109830 4.971309 11.051676 2.432480 8.675253 30 C 10.017398 5.234045 12.223271 2.813015 9.706054 31 C 11.237593 6.641964 13.496273 4.244653 10.773644 32 H 4.989369 4.227439 4.858748 5.705449 6.083958 33 H 3.205890 3.879174 6.150500 4.670239 3.884038 34 H 2.655524 4.673318 5.116018 6.082223 4.152586 35 H 6.453425 4.889919 5.752301 4.938895 6.580816 36 H 6.207596 5.794612 4.344632 6.429724 6.651588 37 H 7.054070 4.629492 5.958912 5.384583 7.646481 38 H 3.703683 5.725043 5.154988 5.651511 3.171808 39 H 4.722294 7.343363 3.376707 7.483800 4.337900 40 H 5.106833 8.548038 2.165198 10.017774 6.407172 41 H 5.822232 9.490692 2.146914 9.898905 5.618249 42 H 1.080729 7.011280 5.210927 8.224965 3.157563 43 H 7.688528 1.079842 9.871257 2.952124 8.542180 44 H 3.143501 8.543309 6.314986 8.510395 1.081165 45 H 9.038335 2.737172 11.397892 2.167683 9.455366 46 H 7.382284 4.053939 8.913783 2.150205 7.037985 47 H 10.756680 5.079450 13.251071 3.414182 10.789831 48 H 9.427378 5.912513 11.204329 3.414830 8.764807 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831110 6.160181 8.101423 7.542370 8.420074 33 H 5.752427 4.977067 6.852452 6.213644 7.058475 34 H 7.113323 6.536576 8.329977 7.841832 8.659548 35 H 6.280430 4.732781 7.225753 5.923595 7.079465 36 H 7.727651 6.404304 8.792508 7.650085 8.765715 37 H 6.549324 5.583782 7.653566 6.841929 7.788172 38 H 6.978508 5.299773 7.830131 6.372412 7.572442 39 H 8.874028 7.088173 9.762810 8.165560 9.453977 40 H 11.187713 10.281402 12.427265 11.614856 12.630782 41 H 11.281671 9.557155 12.219879 10.640722 11.934810 42 H 9.202772 8.538073 10.311398 9.720921 10.554551 43 H 2.924733 4.330840 4.263977 5.333242 5.312511 44 H 9.624384 8.154785 10.322449 8.961658 10.023655 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823188 0.000000 33 H 8.375996 3.257179 0.000000 34 H 10.020164 2.626129 1.778237 0.000000 35 H 8.324640 3.063787 4.287525 4.773462 0.000000 36 H 10.049481 2.500721 4.735946 4.551174 1.775448 37 H 9.102473 2.478697 4.868593 4.902408 1.773738 38 H 8.738250 4.050839 2.619380 3.475330 3.510715 39 H 10.604415 4.333883 4.555820 4.592605 3.574805 40 H 13.990818 4.506514 6.160348 4.656379 6.458391 41 H 13.082794 5.820441 6.625564 6.124858 5.583611 42 H 11.821309 4.953420 3.587922 2.556160 6.885653 43 H 6.649938 5.160486 4.728454 5.464096 5.942178 44 H 10.992493 7.016934 4.780552 5.205153 7.180932 45 H 4.589402 6.864725 5.945849 7.129122 6.746203 46 H 4.604349 5.594405 4.503761 6.038766 3.872120 47 H 2.681663 8.978656 7.733340 9.164323 8.246005 48 H 2.681907 8.069341 6.707988 8.365402 6.135987 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015104 4.840559 0.000000 39 H 3.198048 4.738567 2.435998 0.000000 40 H 4.954906 6.154732 6.085187 4.956961 0.000000 41 H 4.550113 6.315903 4.796659 2.499768 4.304356 42 H 6.468380 7.229553 4.532102 5.381416 4.740964 43 H 6.825209 5.583025 6.725907 8.406348 9.389935 44 H 7.342497 8.396732 3.698594 4.733763 7.232938 45 H 8.038073 6.764086 7.501104 9.376231 11.223598 46 H 5.573660 4.967452 4.400227 6.075936 9.531349 47 H 9.778388 8.569239 8.856081 10.817934 13.326902 48 H 7.894635 7.251703 6.459100 8.140036 11.957301 41 42 43 44 45 41 H 0.000000 42 H 6.270701 0.000000 43 H 10.537407 7.687386 0.000000 44 H 5.903776 4.173447 9.360306 0.000000 45 H 11.717051 9.241548 2.260314 10.094899 0.000000 46 H 8.543143 8.000015 4.804362 7.424561 4.302484 47 H 13.268727 11.115672 4.710895 11.239872 2.453575 48 H 10.585830 10.127598 6.354856 8.932531 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691006 0.0621377 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6601730709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.chk" B after Tr= -0.000001 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3170 616. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2300 2167. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 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 0.000000651 -0.000002947 -0.000002008 2 9 0.000000395 -0.000002514 -0.000000684 3 9 -0.000000124 0.000000641 -0.000000158 4 8 -0.000000198 0.000001355 0.000000556 5 7 -0.000000130 -0.000001132 0.000002652 6 7 0.000000035 -0.000000236 -0.000001238 7 7 -0.000000411 0.000000184 0.000003643 8 7 -0.000000519 -0.000001206 0.000004999 9 7 -0.000000399 0.000003080 -0.000000036 10 6 -0.000000071 -0.000000057 0.000000168 11 6 0.000000278 -0.000000508 -0.000001596 12 6 0.000000051 -0.000001387 0.000001213 13 6 -0.000000004 0.000000104 0.000000109 14 6 0.000000179 0.000000984 -0.000002713 15 6 0.000000334 -0.000000737 -0.000001742 16 6 0.000000283 -0.000001098 -0.000000268 17 6 -0.000000328 0.000001560 0.000000247 18 6 0.000000398 -0.000000830 -0.000001358 19 6 0.000000006 -0.000000964 -0.000000557 20 6 -0.000000280 0.000001749 0.000000299 21 6 -0.000000091 -0.000001983 0.000003643 22 6 0.000000497 -0.000002403 -0.000001855 23 6 0.000000094 0.000000493 0.000000065 24 6 0.000000115 -0.000000084 -0.000001160 25 6 -0.000000580 -0.000000130 0.000005014 26 6 0.000000340 -0.000000731 -0.000001380 27 6 -0.000000125 0.000001518 -0.000000724 28 6 0.000000083 0.000000065 -0.000001181 29 6 -0.000000158 0.000002297 -0.000000298 30 6 -0.000000051 0.000001595 -0.000000555 31 6 -0.000000436 0.000002379 -0.000000249 32 1 0.000000429 -0.000001451 -0.000001974 33 1 0.000000006 -0.000001393 0.000001354 34 1 0.000000196 -0.000002506 0.000000877 35 1 0.000000026 0.000001934 -0.000002350 36 1 0.000000159 0.000001297 -0.000002769 37 1 0.000000381 0.000000616 -0.000003900 38 1 -0.000000356 0.000001466 0.000001654 39 1 -0.000000407 0.000002518 0.000000621 40 1 0.000000384 -0.000001953 -0.000000653 41 1 -0.000000440 0.000002867 0.000000541 42 1 -0.000000037 -0.000003146 0.000003413 43 1 0.000000700 -0.000003268 -0.000002041 44 1 -0.000000831 0.000000896 0.000005823 45 1 0.000000450 -0.000001968 -0.000001708 46 1 -0.000000201 0.000002060 -0.000000510 47 1 0.000000187 -0.000000533 -0.000001220 48 1 -0.000000482 0.000003505 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005823 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 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= -4.59D-11 DEPred=-7.09D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 2.38D-04 DXMaxT set to 1.82D-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 --- 0.00054 0.00240 0.00332 0.00375 0.00518 Eigenvalues --- 0.00728 0.00964 0.01363 0.01385 0.01471 Eigenvalues --- 0.01741 0.01776 0.01885 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02110 0.02121 0.02128 Eigenvalues --- 0.02131 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02235 0.02261 0.02392 Eigenvalues --- 0.02445 0.02609 0.02940 0.03766 0.04764 Eigenvalues --- 0.04886 0.05069 0.05345 0.05512 0.05621 Eigenvalues --- 0.05684 0.05809 0.05832 0.06359 0.07098 Eigenvalues --- 0.07859 0.08266 0.08324 0.09438 0.12635 Eigenvalues --- 0.14330 0.15271 0.15530 0.15979 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16088 0.16121 0.16266 0.17136 Eigenvalues --- 0.18024 0.19024 0.19839 0.20474 0.21983 Eigenvalues --- 0.22396 0.22717 0.23022 0.23926 0.24000 Eigenvalues --- 0.24252 0.24481 0.24868 0.24954 0.24998 Eigenvalues --- 0.25140 0.25467 0.25764 0.25991 0.26448 Eigenvalues --- 0.26836 0.27786 0.28541 0.29276 0.30360 Eigenvalues --- 0.31652 0.31856 0.33595 0.34327 0.34438 Eigenvalues --- 0.34544 0.34676 0.34691 0.34834 0.35115 Eigenvalues --- 0.35372 0.35439 0.35454 0.35510 0.35533 Eigenvalues --- 0.35623 0.35660 0.35681 0.35928 0.36117 Eigenvalues --- 0.36230 0.40808 0.41178 0.41336 0.41814 Eigenvalues --- 0.41970 0.42845 0.44067 0.44327 0.44957 Eigenvalues --- 0.45604 0.46134 0.46502 0.46904 0.47103 Eigenvalues --- 0.47270 0.48006 0.48358 0.49411 0.50480 Eigenvalues --- 0.51250 0.53110 0.53710 0.54873 0.59498 Eigenvalues --- 0.63052 0.64528 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.30617588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80109 0.19891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 -0.00000 0.00000 -0.00000 3.25831 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 -0.00000 0.00000 0.00000 1.84882 R7 2.57517 -0.00000 -0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 -0.00000 -0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 -0.00000 0.00000 0.00000 2.54598 R10 2.45606 -0.00000 -0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 0.00000 -0.00000 0.00000 2.50904 R14 2.56810 -0.00000 -0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 -0.00000 -0.00000 0.00000 -0.00000 2.20038 R16 2.97120 0.00000 -0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 -0.00000 0.00000 -0.00000 2.90995 R20 2.85830 0.00000 -0.00000 0.00000 -0.00000 2.85830 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 0.00000 0.00000 -0.00000 0.00000 2.05808 R24 2.64270 -0.00000 -0.00000 0.00000 -0.00000 2.64270 R25 2.64666 0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R27 2.06479 0.00000 0.00000 -0.00000 0.00000 2.06479 R28 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R29 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R30 2.63598 -0.00000 -0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.59815 -0.00000 0.00000 -0.00000 -0.00000 2.59815 R33 2.78607 -0.00000 -0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 -0.00000 -0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 -0.00000 0.00000 2.65918 R41 2.65811 0.00000 -0.00000 0.00000 -0.00000 2.65811 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.62217 -0.00000 -0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R45 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 -0.00000 -0.00000 0.00000 -0.00000 2.04688 R47 2.65813 -0.00000 -0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 -0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 0.00000 -0.00000 0.00000 -0.00000 2.04944 R51 2.70540 -0.00000 0.00000 -0.00000 -0.00000 2.70540 A1 1.55760 0.00000 -0.00000 0.00000 0.00000 1.55760 A2 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A3 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A4 1.90650 0.00000 -0.00000 0.00000 -0.00000 1.90650 A5 2.27547 0.00000 0.00000 -0.00000 0.00000 2.27547 A6 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A7 1.79267 -0.00000 0.00000 -0.00000 0.00000 1.79267 A8 1.79289 -0.00000 0.00000 -0.00000 -0.00000 1.79289 A9 1.87053 -0.00000 0.00000 -0.00000 -0.00000 1.87053 A10 1.90412 -0.00000 -0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90996 0.00000 -0.00000 0.00000 0.00000 1.90996 A14 1.92830 -0.00000 -0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 0.00000 -0.00000 0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 0.00000 0.00000 0.00000 0.00000 1.85189 A18 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 -0.00000 0.00000 -0.00000 1.89558 A20 1.86926 0.00000 -0.00000 0.00000 -0.00000 1.86926 A21 1.95462 -0.00000 -0.00000 0.00000 -0.00000 1.95462 A22 1.88940 0.00000 -0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A24 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A25 1.94215 0.00000 0.00000 -0.00000 0.00000 1.94215 A26 1.90673 -0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.14591 -0.00000 -0.00000 0.00000 -0.00000 2.14591 A28 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A29 2.02760 -0.00000 0.00000 -0.00000 -0.00000 2.02760 A30 1.92788 -0.00000 0.00000 -0.00000 0.00000 1.92788 A31 1.93233 0.00000 -0.00000 0.00000 0.00000 1.93233 A32 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A33 1.89925 -0.00000 -0.00000 -0.00000 -0.00000 1.89925 A34 1.89577 -0.00000 -0.00000 -0.00000 -0.00000 1.89577 A35 1.88968 -0.00000 -0.00000 -0.00000 -0.00000 1.88968 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.719563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783543 2.572785 2 9 0 -3.576467 -1.129714 1.747054 3 9 0 -7.050841 -1.125930 -1.413774 4 8 0 -0.882217 0.268571 -1.283758 5 7 0 -2.117476 2.064326 0.707253 6 7 0 1.550361 -1.022608 0.242030 7 7 0 -1.795741 2.769054 -0.413843 8 7 0 -3.443667 3.817748 0.728131 9 7 0 8.663260 1.007579 -1.653298 10 6 0 -1.572422 -0.219490 -0.148428 11 6 0 -0.893762 -1.578008 0.258949 12 6 0 -1.438354 0.809795 1.010053 13 6 0 -3.058139 -0.467456 -0.480937 14 6 0 -0.817301 -2.549116 -0.933667 15 6 0 0.478715 -1.404454 0.870493 16 6 0 -3.987073 -0.905983 0.467985 17 6 0 -3.548087 -0.264550 -1.777213 18 6 0 2.664475 -0.994273 1.064309 19 6 0 -5.327154 -1.134707 0.189388 20 6 0 -4.885620 -0.480223 -2.109235 21 6 0 -3.100475 2.706248 1.368166 22 6 0 2.424363 -1.375911 2.363155 23 6 0 -5.753089 -0.911885 -1.114452 24 6 0 3.959094 -0.571842 0.499379 25 6 0 -2.622198 3.805620 -0.354395 26 6 0 5.141407 -0.590319 1.262233 27 6 0 4.027004 -0.136003 -0.836281 28 6 0 6.350587 -0.185652 0.714928 29 6 0 5.231571 0.270610 -1.394833 30 6 0 6.404921 0.249303 -0.621651 31 6 0 7.650255 0.667348 -1.190834 32 1 0 -1.534554 -2.018725 1.027114 33 1 0 -0.379190 1.023448 1.166850 34 1 0 -1.867221 0.423444 1.933588 35 1 0 -0.166815 -2.147253 -1.711419 36 1 0 -1.809840 -2.719509 -1.357572 37 1 0 -0.415216 -3.511148 -0.604969 38 1 0 -1.068597 1.226578 -1.352001 39 1 0 -2.850944 0.064397 -2.538033 40 1 0 -6.007389 -1.472753 0.961322 41 1 0 -5.252359 -0.319695 -3.116407 42 1 0 -3.521783 2.338451 2.292936 43 1 0 3.113646 -1.437597 3.192095 44 1 0 -2.624492 4.573633 -1.115362 45 1 0 5.123571 -0.927081 2.292881 46 1 0 3.119906 -0.119865 -1.428019 47 1 0 7.254446 -0.205545 1.313704 48 1 0 5.270319 0.605498 -2.425622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464662 0.000000 3 F 8.795933 4.697033 0.000000 4 O 4.667777 4.289522 6.325619 0.000000 5 N 5.155457 3.662203 6.246165 2.952071 0.000000 6 N 2.575397 5.344243 8.759739 3.148429 4.816495 7 N 6.015734 4.800089 6.617163 2.800659 1.362723 8 N 7.243368 5.053040 6.483781 4.817196 2.198569 9 N 9.384944 12.881822 15.860082 9.581171 11.086622 10 C 3.911731 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100376 6.396249 2.406228 3.868469 12 C 3.742980 2.979327 6.412642 2.421524 1.458335 13 C 5.064796 2.381426 4.152763 2.433289 2.950688 14 C 3.921234 4.100484 6.411940 2.840095 5.066253 15 C 1.766878 4.157926 7.873352 3.048270 4.335815 16 C 5.268370 1.361863 3.602231 3.753440 3.517865 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279637 10.027243 4.437028 5.687669 19 C 6.571270 2.343342 2.353997 4.888437 4.561143 20 C 7.451015 4.123916 2.364062 4.155639 4.697867 21 C 6.043960 3.883906 6.166861 4.230323 1.347277 22 C 1.724226 6.037397 10.203292 5.190160 5.933426 23 C 7.536860 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658499 11.188648 5.227252 6.627013 25 C 7.159690 5.448324 6.712328 4.049934 2.100940 26 C 4.724293 8.747990 12.493951 6.595742 7.748969 27 C 4.999519 8.091592 11.136971 4.946147 6.706608 28 C 6.102061 10.025115 13.601976 7.517614 8.761880 29 C 6.319571 9.455892 12.361566 6.114797 7.851412 30 C 6.795394 10.350872 13.549031 7.317181 8.814281 31 C 8.222971 11.743080 14.811745 8.542292 10.048028 32 H 2.778382 2.340527 6.097905 3.316233 4.136837 33 H 3.340447 3.898118 7.469295 2.613112 2.077569 34 H 3.491866 2.317028 6.362021 3.368313 2.063739 35 H 4.398832 4.962071 6.965738 2.555562 5.233780 36 H 4.789471 3.909875 5.478206 3.129625 5.219503 37 H 3.803815 4.603993 7.097531 3.868478 5.975411 38 H 5.274137 4.630946 6.428480 0.978351 2.458149 39 H 6.526103 4.507133 4.507768 2.343241 3.881954 40 H 6.965665 2.577679 2.617281 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775227 5.489210 42 H 5.951597 3.511288 6.180282 4.903514 2.135793 43 H 2.456137 6.851318 11.163690 6.237884 6.767758 44 H 8.092322 6.451964 7.222647 4.647304 3.142549 45 H 4.453491 8.719498 12.727731 7.091644 7.993465 46 H 4.932861 7.479458 10.220394 4.023516 6.063023 47 H 6.798886 10.878904 14.592035 8.554349 9.661937 48 H 7.142470 9.934174 12.483295 6.266664 8.156139 6 7 8 9 10 6 N 0.000000 7 N 5.099339 0.000000 8 N 6.971775 2.262637 0.000000 9 N 7.635919 10.678471 12.654878 0.000000 10 C 3.247957 3.008606 4.535328 10.418230 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588868 2.448244 3.626092 10.448692 1.555467 13 C 4.697781 3.474643 4.469167 11.871873 1.542532 14 C 3.052592 5.432356 7.084937 10.151305 2.571763 15 C 1.299691 4.923499 6.532744 8.897988 2.578663 16 C 5.543269 4.368690 4.761996 12.968905 2.584914 17 C 5.535897 3.759287 4.790909 12.278056 2.560903 18 C 1.384990 6.020057 7.783185 6.883184 4.474630 19 C 6.878630 5.298501 5.325840 14.272932 3.879401 20 C 6.873462 4.793694 5.348124 13.637946 3.858760 21 C 6.066533 2.209487 1.327726 12.263775 3.632485 22 C 2.321180 6.534656 8.005072 7.793379 4.860005 23 C 7.429177 5.449841 5.576555 14.553550 4.346331 24 C 2.464024 6.716672 8.609396 5.409045 5.580455 25 C 6.409193 1.327040 1.358978 11.699476 4.164849 26 C 3.758098 7.887879 9.665392 4.843248 6.870442 27 C 2.842989 6.520902 8.595956 4.844601 5.642135 28 C 4.895538 8.738825 10.580869 3.518630 7.969981 29 C 4.231199 7.522477 9.609834 3.519434 6.934554 30 C 5.092195 8.581560 10.561742 2.596030 8.005105 31 C 6.489820 9.708127 11.691132 1.164392 9.323672 32 H 3.335462 5.006736 6.148051 10.969893 2.149554 33 H 2.960541 2.748153 4.170324 9.472032 2.167637 34 H 4.078272 3.319251 3.931870 11.139928 2.198877 35 H 2.833634 5.339210 7.229827 9.376917 2.852182 36 H 4.090128 5.569124 7.053742 11.120452 2.787201 37 H 3.282337 6.432987 8.041231 10.194931 3.518888 38 H 3.802460 1.946307 4.084369 9.738982 1.947701 39 H 5.318064 3.597332 5.010667 11.586598 2.724963 40 H 7.605234 6.133676 5.883574 15.106827 4.740374 41 H 7.619067 5.365858 5.930453 14.055134 4.728729 42 H 6.421026 3.239027 2.154770 12.877083 4.037738 43 H 3.364367 7.402755 8.757176 7.762405 5.882356 44 H 7.112652 2.106054 2.154269 11.849872 5.001583 45 H 4.121037 8.298472 9.917631 5.643105 7.162192 46 H 2.463225 5.791199 7.951998 5.661330 4.864691 47 H 5.861115 9.681866 11.444623 3.501361 8.947157 48 H 4.858516 7.658814 9.808071 3.502885 7.258741 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172363 3.119888 1.398455 3.835619 4.511514 17 C 3.593963 3.657053 1.400554 3.658962 4.952259 18 C 3.694645 4.482278 5.950936 4.304906 2.232343 19 C 4.456043 4.424629 2.458249 4.858043 5.851905 20 C 4.769524 4.824701 2.447694 4.713120 6.205569 21 C 4.945179 2.547042 3.673332 6.174963 5.473222 22 C 3.934270 4.639912 6.242754 4.770098 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558812 24 C 4.961894 5.594833 7.086147 5.364438 3.597778 25 C 5.687454 3.498310 4.297119 6.631431 6.185539 26 C 6.197207 6.731803 8.383692 6.645681 4.749417 27 C 5.243362 5.845821 7.101788 5.412938 4.136714 28 C 7.391019 7.857838 9.488605 7.725441 5.999046 29 C 6.608486 7.110703 8.372529 6.689722 5.525141 30 C 7.575308 8.030789 9.491209 7.751709 6.330981 31 C 8.952303 9.352380 10.791731 9.061528 7.744186 32 H 1.093126 2.830207 2.646123 2.154166 2.110714 33 H 2.802970 1.091816 3.480627 4.167413 2.592014 34 H 2.785292 1.089087 2.835828 4.261408 3.158291 35 H 2.175969 4.215134 3.563083 1.090653 2.763102 36 H 2.180679 4.266103 2.720015 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775710 39 H 3.788293 3.891007 2.134816 3.679693 4.986202 40 H 5.162711 5.107688 3.433483 5.629081 6.487100 41 H 5.654533 5.731496 3.432511 5.422583 7.065217 42 H 5.136365 2.885005 3.972713 6.450853 5.660094 43 H 4.968137 5.525648 7.247294 5.806009 3.511950 44 H 6.536577 4.482274 5.099325 7.350680 7.022182 45 H 6.385051 6.908057 8.651341 6.952379 4.881163 46 H 4.591467 5.252256 6.259874 4.652660 3.729506 47 H 8.330033 8.757162 10.470852 8.700351 6.895240 48 H 7.068982 7.540020 8.619527 7.016882 6.153352 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678809 6.870420 0.000000 19 C 1.387713 2.791017 8.040606 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826826 4.349644 6.857174 4.593534 5.043080 22 C 6.702165 7.351729 1.374882 8.054158 8.616286 23 C 2.371277 2.391721 8.695353 1.389629 1.388678 24 C 7.953252 7.850800 1.474325 9.308454 9.221834 25 C 4.973771 4.409984 7.280152 5.658561 5.154706 26 C 9.168403 9.211496 2.517448 10.537463 10.579234 27 C 8.155944 7.634388 2.491056 9.463070 9.009649 28 C 10.365668 10.207875 3.789901 11.728023 11.589435 29 C 9.478284 8.804260 3.773234 10.768999 10.170136 30 C 10.512637 10.033031 4.287176 11.841235 11.411460 31 C 11.859784 11.252339 5.718799 13.174429 12.621749 32 H 2.750577 3.872428 4.322352 3.983352 4.840798 33 H 4.150655 4.513130 3.653165 5.485928 5.770760 34 H 2.899853 4.131427 4.827198 4.176267 5.125599 35 H 4.570003 3.870645 4.129193 5.591727 5.020395 36 H 3.370738 3.037174 5.372284 4.156463 3.878121 37 H 4.549317 4.661484 4.313427 5.514129 5.606589 38 H 4.046933 2.924403 4.970569 5.107529 4.249263 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685664 1.082994 3.416402 41 H 3.846108 2.168185 8.978291 3.405601 1.083818 42 H 3.751439 4.831399 7.133468 4.443771 5.402229 43 H 7.623884 8.393375 2.219406 8.964101 9.644114 44 H 5.864282 4.969817 7.982839 6.449178 5.625116 45 H 9.291637 9.602200 2.749737 10.662337 10.943592 46 H 7.397429 6.678697 2.680244 8.660181 8.042534 47 H 11.295026 11.236189 4.663917 12.665863 12.616384 48 H 9.816152 8.884914 4.639969 11.053191 10.218708 21 22 23 24 25 21 C 0.000000 22 C 6.941027 0.000000 23 C 5.127439 8.898303 0.000000 24 C 7.831870 2.544718 9.851222 0.000000 25 C 2.098710 7.726650 5.712706 7.950126 0.000000 26 C 8.877341 3.035047 11.155361 1.407179 9.067046 27 C 7.983667 3.787112 9.814764 1.406611 7.744708 28 C 9.905169 4.421379 12.262667 2.432044 9.878490 29 C 9.109856 4.971310 11.051681 2.432480 8.675280 30 C 10.017410 5.234045 12.223273 2.813015 9.706064 31 C 11.237606 6.641964 13.496275 4.244653 10.773657 32 H 4.989369 4.227439 4.858749 5.705449 6.083958 33 H 3.205891 3.879173 6.150499 4.670244 3.884038 34 H 2.655524 4.673318 5.116016 6.082228 4.152586 35 H 6.453423 4.889920 5.752300 4.938894 6.580814 36 H 6.207594 5.794612 4.344632 6.429723 6.651586 37 H 7.054070 4.629493 5.958912 5.384580 7.646480 38 H 3.703682 5.725041 5.154989 5.651512 3.171806 39 H 4.722291 7.343364 3.376707 7.483802 4.337896 40 H 5.106830 8.548038 2.165198 10.017775 6.407172 41 H 5.822227 9.490693 2.146914 9.898907 5.618245 42 H 1.080729 7.011281 5.210921 8.224973 3.157563 43 H 7.688529 1.079842 9.871257 2.952124 8.542179 44 H 3.143500 8.543306 6.314983 8.510400 1.081165 45 H 9.038313 2.737172 11.397889 2.167683 9.455340 46 H 7.382324 4.053940 8.913790 2.150205 7.038029 47 H 10.756667 5.079449 13.251068 3.414182 10.789814 48 H 9.427416 5.912514 11.204335 3.414830 8.764849 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406621 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431638 32 H 6.831111 6.160180 8.101423 7.542369 8.420074 33 H 5.752420 4.977089 6.852449 6.213664 7.058484 34 H 7.113318 6.536593 8.329975 7.841849 8.659555 35 H 6.280436 4.732770 7.225757 5.923585 7.079462 36 H 7.727655 6.404295 8.792511 7.650076 8.765712 37 H 6.549332 5.583766 7.653570 6.841914 7.788167 38 H 6.978501 5.299787 7.830126 6.372426 7.572446 39 H 8.874026 7.088180 9.762809 8.165566 9.453980 40 H 11.187711 10.281407 12.427264 11.614861 12.630784 41 H 11.281671 9.557160 12.219879 10.640726 11.934812 42 H 9.202766 8.538097 10.311396 9.720947 10.554563 43 H 2.924732 4.330841 4.263977 5.333244 5.312512 44 H 9.624372 8.154812 10.322441 8.961687 10.023666 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376006 3.257178 0.000000 34 H 10.020172 2.626129 1.778237 0.000000 35 H 8.324637 3.063788 4.287526 4.773462 0.000000 36 H 10.049478 2.500721 4.735946 4.551174 1.775448 37 H 9.102467 2.478697 4.868594 4.902409 1.773738 38 H 8.738255 4.050839 2.619380 3.475330 3.510715 39 H 10.604418 4.333885 4.555820 4.592605 3.574805 40 H 13.990820 4.506514 6.160347 4.656378 6.458389 41 H 13.082796 5.820442 6.625564 6.124856 5.583611 42 H 11.821323 4.953420 3.587923 2.556160 6.885652 43 H 6.649938 5.160486 4.728453 5.464097 5.942179 44 H 10.992506 7.016933 4.780552 5.205153 7.180930 45 H 4.589401 6.864727 5.945829 7.129108 6.746215 46 H 4.604349 5.594403 4.503796 6.038793 3.872099 47 H 2.681663 8.978657 7.733330 9.164316 8.246012 48 H 2.681907 8.069339 6.708017 8.365425 6.135972 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198049 4.738569 2.436000 0.000000 40 H 4.954905 6.154731 6.085188 4.956961 0.000000 41 H 4.550115 6.315904 4.796661 2.499768 4.304356 42 H 6.468377 7.229552 4.532102 5.381412 4.740960 43 H 6.825209 5.583027 6.725904 8.406348 9.389934 44 H 7.342495 8.396731 3.698592 4.733759 7.232937 45 H 8.038083 6.764104 7.501089 9.376227 11.223594 46 H 5.573643 4.967424 4.400254 6.075946 9.531357 47 H 9.778395 8.569249 8.856071 10.817931 13.326899 48 H 7.894622 7.251680 6.459122 8.140045 11.957308 41 42 43 44 45 41 H 0.000000 42 H 6.270695 0.000000 43 H 10.537407 7.687389 0.000000 44 H 5.903772 4.173447 9.360304 0.000000 45 H 11.717048 9.241528 2.260312 10.094872 0.000000 46 H 8.543149 8.000053 4.804364 7.424606 4.302484 47 H 13.268725 11.115661 4.710894 11.239854 2.453575 48 H 10.585836 10.127634 6.354858 8.932576 4.963325 46 47 48 46 H 0.000000 47 H 4.961734 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691008 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6601014805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2428 921. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 1649 1448. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 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 0.000000621 -0.000002923 -0.000002010 2 9 0.000000377 -0.000002535 -0.000000621 3 9 -0.000000113 0.000000642 -0.000000142 4 8 -0.000000241 0.000001310 0.000000533 5 7 -0.000000296 -0.000001027 0.000002799 6 7 0.000000088 -0.000000176 -0.000001248 7 7 -0.000000387 0.000000224 0.000003511 8 7 -0.000000463 -0.000001382 0.000005124 9 7 -0.000000389 0.000003085 -0.000000041 10 6 -0.000000017 -0.000000009 0.000000082 11 6 0.000000248 -0.000000486 -0.000001565 12 6 0.000000071 -0.000001388 0.000001268 13 6 -0.000000067 0.000000112 0.000000007 14 6 0.000000200 0.000000953 -0.000002742 15 6 0.000000374 -0.000000847 -0.000001701 16 6 0.000000251 -0.000001081 -0.000000398 17 6 -0.000000254 0.000001545 0.000000358 18 6 0.000000322 -0.000000875 -0.000001416 19 6 0.000000137 -0.000000973 -0.000000377 20 6 -0.000000204 0.000001768 0.000000271 21 6 -0.000000151 -0.000002020 0.000003740 22 6 0.000000515 -0.000002389 -0.000001862 23 6 -0.000000037 0.000000486 -0.000000052 24 6 0.000000130 -0.000000054 -0.000001162 25 6 -0.000000553 -0.000000021 0.000004922 26 6 0.000000284 -0.000000774 -0.000001336 27 6 -0.000000115 0.000001534 -0.000000720 28 6 0.000000094 -0.000000014 -0.000000997 29 6 -0.000000316 0.000002316 -0.000000364 30 6 -0.000000133 0.000001592 -0.000000609 31 6 -0.000000270 0.000002434 -0.000000312 32 1 0.000000452 -0.000001423 -0.000002005 33 1 0.000000010 -0.000001395 0.000001367 34 1 0.000000220 -0.000002495 0.000000864 35 1 0.000000020 0.000001939 -0.000002342 36 1 0.000000167 0.000001307 -0.000002752 37 1 0.000000373 0.000000633 -0.000003889 38 1 -0.000000395 0.000001370 0.000001710 39 1 -0.000000394 0.000002521 0.000000636 40 1 0.000000346 -0.000001957 -0.000000661 41 1 -0.000000455 0.000002861 0.000000535 42 1 0.000000020 -0.000003118 0.000003307 43 1 0.000000692 -0.000003263 -0.000002035 44 1 -0.000000811 0.000000914 0.000005788 45 1 0.000000466 -0.000001970 -0.000001752 46 1 -0.000000187 0.000002073 -0.000000492 47 1 0.000000234 -0.000000545 -0.000001219 48 1 -0.000000468 0.000003522 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005788 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -1.96D-11 DEPred=-4.72D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 4.75D-05 DXMaxT set to 1.82D-01 ITU= 0 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 --- 0.00053 0.00240 0.00313 0.00373 0.00514 Eigenvalues --- 0.00729 0.00963 0.01355 0.01398 0.01471 Eigenvalues --- 0.01741 0.01788 0.01886 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02111 0.02121 0.02129 Eigenvalues --- 0.02131 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02260 0.02393 Eigenvalues --- 0.02445 0.02597 0.02938 0.03766 0.04766 Eigenvalues --- 0.04881 0.04960 0.05353 0.05512 0.05620 Eigenvalues --- 0.05659 0.05808 0.05850 0.06386 0.07113 Eigenvalues --- 0.07874 0.08246 0.08324 0.09435 0.12659 Eigenvalues --- 0.14106 0.15192 0.15606 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16084 0.16122 0.16282 0.17121 Eigenvalues --- 0.18034 0.19030 0.19690 0.20176 0.21983 Eigenvalues --- 0.22411 0.22711 0.23057 0.23945 0.24000 Eigenvalues --- 0.24224 0.24483 0.24865 0.24937 0.24997 Eigenvalues --- 0.25124 0.25466 0.25770 0.25969 0.26564 Eigenvalues --- 0.26770 0.27733 0.28537 0.29316 0.30301 Eigenvalues --- 0.31581 0.31794 0.33948 0.34320 0.34431 Eigenvalues --- 0.34543 0.34678 0.34748 0.34824 0.35073 Eigenvalues --- 0.35409 0.35448 0.35469 0.35501 0.35534 Eigenvalues --- 0.35621 0.35661 0.35686 0.35922 0.36102 Eigenvalues --- 0.36365 0.40768 0.41180 0.41226 0.41814 Eigenvalues --- 0.41957 0.42949 0.44079 0.44305 0.44972 Eigenvalues --- 0.45629 0.46143 0.46466 0.46860 0.47107 Eigenvalues --- 0.47227 0.48018 0.48356 0.49360 0.50431 Eigenvalues --- 0.51243 0.53094 0.53706 0.54797 0.59268 Eigenvalues --- 0.63066 0.65011 1.25543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.99268967D-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: 0.44398 0.55602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 -0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 0.00000 0.00000 -0.00000 0.00000 2.57355 R4 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R5 2.67485 -0.00000 -0.00000 0.00000 0.00000 2.67485 R6 1.84882 -0.00000 -0.00000 0.00000 -0.00000 1.84882 R7 2.57517 0.00000 0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 0.00000 0.00000 -0.00000 0.00000 2.75585 R9 2.54598 -0.00000 -0.00000 0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.914215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783539 2.572787 2 9 0 -3.576468 -1.129712 1.747054 3 9 0 -7.050840 -1.125933 -1.413775 4 8 0 -0.882217 0.268570 -1.283758 5 7 0 -2.117478 2.064327 0.707251 6 7 0 1.550361 -1.022608 0.242031 7 7 0 -1.795743 2.769053 -0.413846 8 7 0 -3.443668 3.817749 0.728128 9 7 0 8.663260 1.007578 -1.653298 10 6 0 -1.572422 -0.219490 -0.148427 11 6 0 -0.893762 -1.578008 0.258951 12 6 0 -1.438355 0.809796 1.010052 13 6 0 -3.058139 -0.467457 -0.480937 14 6 0 -0.817301 -2.549117 -0.933665 15 6 0 0.478716 -1.404452 0.870495 16 6 0 -3.987073 -0.905983 0.467985 17 6 0 -3.548086 -0.264552 -1.777213 18 6 0 2.664475 -0.994272 1.064310 19 6 0 -5.327154 -1.134707 0.189388 20 6 0 -4.885619 -0.480226 -2.109236 21 6 0 -3.100476 2.706250 1.368164 22 6 0 2.424363 -1.375907 2.363156 23 6 0 -5.753088 -0.911887 -1.114453 24 6 0 3.959095 -0.571842 0.499379 25 6 0 -2.622200 3.805620 -0.354399 26 6 0 5.141410 -0.590332 1.262229 27 6 0 4.027002 -0.135990 -0.836277 28 6 0 6.350589 -0.185666 0.714924 29 6 0 5.231569 0.270623 -1.394829 30 6 0 6.404921 0.249303 -0.621651 31 6 0 7.650256 0.667348 -1.190834 32 1 0 -1.534554 -2.018724 1.027117 33 1 0 -0.379191 1.023450 1.166849 34 1 0 -1.867222 0.423447 1.933588 35 1 0 -0.166815 -2.147254 -1.711416 36 1 0 -1.809839 -2.719510 -1.357569 37 1 0 -0.415215 -3.511148 -0.604966 38 1 0 -1.068597 1.226577 -1.352002 39 1 0 -2.850943 0.064394 -2.538033 40 1 0 -6.007389 -1.472753 0.961323 41 1 0 -5.252358 -0.319700 -3.116408 42 1 0 -3.521783 2.338454 2.292934 43 1 0 3.113646 -1.437591 3.192097 44 1 0 -2.624495 4.573631 -1.115366 45 1 0 5.123576 -0.927105 2.292873 46 1 0 3.119901 -0.119843 -1.428012 47 1 0 7.254451 -0.205569 1.313696 48 1 0 5.270315 0.605520 -2.425614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464662 0.000000 3 F 8.795933 4.697033 0.000000 4 O 4.667777 4.289523 6.325619 0.000000 5 N 5.155457 3.662202 6.246165 2.952072 0.000000 6 N 2.575397 5.344244 8.759739 3.148429 4.816496 7 N 6.015734 4.800088 6.617162 2.800659 1.362723 8 N 7.243367 5.053040 6.483782 4.817197 2.198569 9 N 9.384944 12.881823 15.860082 9.581171 11.086624 10 C 3.911730 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742979 2.979327 6.412642 2.421524 1.458335 13 C 5.064796 2.381426 4.152763 2.433289 2.950688 14 C 3.921234 4.100484 6.411940 2.840095 5.066253 15 C 1.766878 4.157926 7.873352 3.048270 4.335816 16 C 5.268370 1.361863 3.602231 3.753440 3.517865 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279638 10.027243 4.437029 5.687670 19 C 6.571270 2.343342 2.353997 4.888437 4.561143 20 C 7.451015 4.123916 2.364062 4.155639 4.697867 21 C 6.043960 3.883906 6.166862 4.230324 1.347277 22 C 1.724226 6.037398 10.203293 5.190160 5.933427 23 C 7.536860 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658500 11.188648 5.227253 6.627015 25 C 7.159690 5.448324 6.712328 4.049934 2.100940 26 C 4.724292 8.747993 12.493952 6.595744 7.748978 27 C 4.999518 8.091591 11.136969 4.946144 6.706602 28 C 6.102061 10.025118 13.601977 7.517616 8.761888 29 C 6.319571 9.455891 12.361565 6.114795 7.851407 30 C 6.795394 10.350873 13.549031 7.317181 8.814282 31 C 8.222971 11.743080 14.811745 8.542292 10.048029 32 H 2.778382 2.340527 6.097905 3.316233 4.136837 33 H 3.340447 3.898118 7.469295 2.613112 2.077569 34 H 3.491866 2.317028 6.362021 3.368313 2.063738 35 H 4.398832 4.962071 6.965737 2.555562 5.233780 36 H 4.789471 3.909875 5.478206 3.129625 5.219503 37 H 3.803815 4.603994 7.097531 3.868478 5.975411 38 H 5.274137 4.630946 6.428480 0.978351 2.458150 39 H 6.526103 4.507133 4.507768 2.343241 3.881955 40 H 6.965666 2.577679 2.617281 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775228 5.489210 42 H 5.951596 3.511288 6.180284 4.903514 2.135793 43 H 2.456137 6.851319 11.163690 6.237883 6.767758 44 H 8.092322 6.451963 7.222646 4.647304 3.142548 45 H 4.453491 8.719503 12.727733 7.091648 7.993480 46 H 4.932861 7.479455 10.220392 4.023509 6.063010 47 H 6.798886 10.878908 14.592036 8.554352 9.661948 48 H 7.142470 9.934171 12.483294 6.266660 8.156129 6 7 8 9 10 6 N 0.000000 7 N 5.099341 0.000000 8 N 6.971777 2.262637 0.000000 9 N 7.635919 10.678473 12.654879 0.000000 10 C 3.247958 3.008606 4.535329 10.418231 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588870 2.448244 3.626091 10.448693 1.555467 13 C 4.697781 3.474643 4.469167 11.871873 1.542532 14 C 3.052591 5.432356 7.084937 10.151305 2.571763 15 C 1.299691 4.923499 6.532744 8.897988 2.578663 16 C 5.543269 4.368689 4.761996 12.968905 2.584914 17 C 5.535897 3.759287 4.790910 12.278056 2.560903 18 C 1.384990 6.020059 7.783186 6.883184 4.474631 19 C 6.878630 5.298500 5.325841 14.272932 3.879402 20 C 6.873461 4.793693 5.348125 13.637946 3.858760 21 C 6.066534 2.209487 1.327726 12.263776 3.632485 22 C 2.321180 6.534657 8.005072 7.793378 4.860005 23 C 7.429177 5.449840 5.576556 14.553550 4.346331 24 C 2.464024 6.716674 8.609398 5.409044 5.580455 25 C 6.409194 1.327040 1.358978 11.699478 4.164849 26 C 3.758098 7.887888 9.665402 4.843248 6.870445 27 C 2.842990 6.520896 8.595949 4.844601 5.642133 28 C 4.895538 8.738834 10.580878 3.518630 7.969983 29 C 4.231199 7.522472 9.609828 3.519435 6.934552 30 C 5.092196 8.581562 10.561743 2.596030 8.005105 31 C 6.489820 9.708129 11.691133 1.164392 9.323673 32 H 3.335462 5.006736 6.148051 10.969893 2.149554 33 H 2.960543 2.748153 4.170324 9.472033 2.167637 34 H 4.078273 3.319251 3.931870 11.139929 2.198877 35 H 2.833633 5.339210 7.229827 9.376917 2.852182 36 H 4.090127 5.569123 7.053742 11.120452 2.787201 37 H 3.282336 6.432986 8.041231 10.194931 3.518888 38 H 3.802461 1.946307 4.084370 9.738983 1.947701 39 H 5.318064 3.597332 5.010669 11.586597 2.724963 40 H 7.605234 6.133675 5.883575 15.106827 4.740374 41 H 7.619066 5.365857 5.930455 14.055134 4.728729 42 H 6.421027 3.239027 2.154770 12.877083 4.037738 43 H 3.364367 7.402755 8.757175 7.762404 5.882356 44 H 7.112653 2.106054 2.154269 11.849874 5.001583 45 H 4.121036 8.298487 9.917648 5.643105 7.162196 46 H 2.463226 5.791184 7.951982 5.661330 4.864686 47 H 5.861114 9.681879 11.444637 3.501361 8.947160 48 H 4.858517 7.658803 9.808058 3.502885 7.258737 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835618 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482279 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858043 5.851905 20 C 4.769524 4.824702 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673333 6.174964 5.473222 22 C 3.934270 4.639912 6.242754 4.770098 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558812 24 C 4.961894 5.594835 7.086147 5.364437 3.597778 25 C 5.687454 3.498310 4.297119 6.631431 6.185539 26 C 6.197206 6.731809 8.383694 6.645677 4.749417 27 C 5.243363 5.845817 7.101786 5.412941 4.136714 28 C 7.391018 7.857843 9.488607 7.725438 5.999045 29 C 6.608486 7.110699 8.372527 6.689725 5.525141 30 C 7.575308 8.030790 9.491209 7.751709 6.330981 31 C 8.952303 9.352381 10.791731 9.061528 7.744186 32 H 1.093126 2.830207 2.646123 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592015 34 H 2.785292 1.089087 2.835828 4.261408 3.158291 35 H 2.175969 4.215134 3.563082 1.090653 2.763102 36 H 2.180679 4.266103 2.720015 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775710 39 H 3.788293 3.891007 2.134816 3.679693 4.986201 40 H 5.162711 5.107688 3.433483 5.629081 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065217 42 H 5.136366 2.885005 3.972714 6.450853 5.660094 43 H 4.968137 5.525648 7.247294 5.806009 3.511950 44 H 6.536577 4.482274 5.099325 7.350680 7.022182 45 H 6.385050 6.908067 8.651344 6.952372 4.881162 46 H 4.591468 5.252246 6.259870 4.652667 3.729507 47 H 8.330032 8.757171 10.470855 8.700346 6.895240 48 H 7.068983 7.540012 8.619524 7.016887 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870420 0.000000 19 C 1.387713 2.791017 8.040606 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826826 4.349645 6.857175 4.593534 5.043082 22 C 6.702166 7.351729 1.374882 8.054158 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953252 7.850800 1.474325 9.308455 9.221834 25 C 4.973770 4.409984 7.280153 5.658561 5.154706 26 C 9.168406 9.211497 2.517448 10.537465 10.579235 27 C 8.155942 7.634386 2.491056 9.463069 9.009647 28 C 10.365670 10.207877 3.789901 11.728025 11.589436 29 C 9.478282 8.804258 3.773234 10.768998 10.170135 30 C 10.512637 10.033031 4.287176 11.841235 11.411460 31 C 11.859784 11.252339 5.718799 13.174429 12.621749 32 H 2.750577 3.872428 4.322352 3.983352 4.840798 33 H 4.150655 4.513131 3.653166 5.485928 5.770760 34 H 2.899852 4.131427 4.827199 4.176267 5.125599 35 H 4.570002 3.870645 4.129192 5.591727 5.020394 36 H 3.370738 3.037173 5.372284 4.156462 3.878120 37 H 4.549317 4.661484 4.313426 5.514129 5.606588 38 H 4.046933 2.924403 4.970570 5.107529 4.249263 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685665 1.082994 3.416402 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751440 4.831401 7.133469 4.443773 5.402231 43 H 7.623884 8.393375 2.219406 8.964101 9.644114 44 H 5.864281 4.969817 7.982841 6.449177 5.625116 45 H 9.291641 9.602203 2.749737 10.662340 10.943594 46 H 7.397426 6.678693 2.680244 8.660178 8.042531 47 H 11.295029 11.236191 4.663917 12.665865 12.616386 48 H 9.816150 8.884911 4.639969 11.053189 10.218705 21 22 23 24 25 21 C 0.000000 22 C 6.941028 0.000000 23 C 5.127441 8.898303 0.000000 24 C 7.831871 2.544718 9.851222 0.000000 25 C 2.098710 7.726651 5.712706 7.950128 0.000000 26 C 8.877350 3.035047 11.155362 1.407179 9.067056 27 C 7.983660 3.787112 9.814763 1.406611 7.744700 28 C 9.905177 4.421379 12.262668 2.432044 9.878500 29 C 9.109850 4.971309 11.051680 2.432480 8.675274 30 C 10.017411 5.234045 12.223273 2.813015 9.706066 31 C 11.237607 6.641964 13.496275 4.244653 10.773659 32 H 4.989369 4.227439 4.858749 5.705449 6.083958 33 H 3.205890 3.879173 6.150499 4.670246 3.884038 34 H 2.655524 4.673319 5.116016 6.082230 4.152586 35 H 6.453424 4.889920 5.752300 4.938893 6.580814 36 H 6.207594 5.794612 4.344631 6.429722 6.651586 37 H 7.054070 4.629493 5.958912 5.384579 7.646480 38 H 3.703683 5.725041 5.154989 5.651514 3.171806 39 H 4.722292 7.343363 3.376707 7.483801 4.337897 40 H 5.106831 8.548038 2.165198 10.017775 6.407171 41 H 5.822229 9.490692 2.146914 9.898906 5.618246 42 H 1.080729 7.011281 5.210923 8.224974 3.157562 43 H 7.688528 1.079842 9.871257 2.952124 8.542179 44 H 3.143500 8.543307 6.314983 8.510402 1.081165 45 H 9.038328 2.737172 11.397891 2.167683 9.455357 46 H 7.382309 4.053940 8.913787 2.150205 7.038013 47 H 10.756680 5.079449 13.251070 3.414182 10.789829 48 H 9.427405 5.912514 11.204333 3.414830 8.764837 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406621 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431638 32 H 6.831111 6.160181 8.101423 7.542370 8.420074 33 H 5.752428 4.977083 6.852455 6.213660 7.058486 34 H 7.113324 6.536589 8.329981 7.841845 8.659557 35 H 6.280431 4.732774 7.225753 5.923588 7.079462 36 H 7.727652 6.404298 8.792508 7.650079 8.765712 37 H 6.549326 5.583771 7.653565 6.841918 7.788166 38 H 6.978506 5.299783 7.830131 6.372423 7.572447 39 H 8.874028 7.088178 9.762810 8.165564 9.453980 40 H 11.187713 10.281405 12.427266 11.614860 12.630784 41 H 11.281671 9.557158 12.219880 10.640725 11.934812 42 H 9.202774 8.538091 10.311403 9.720941 10.554564 43 H 2.924733 4.330841 4.263977 5.333243 5.312511 44 H 9.624383 8.154805 10.322452 8.961680 10.023668 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376007 3.257179 0.000000 34 H 10.020173 2.626130 1.778237 0.000000 35 H 8.324636 3.063788 4.287526 4.773462 0.000000 36 H 10.049477 2.500721 4.735947 4.551173 1.775448 37 H 9.102466 2.478697 4.868594 4.902409 1.773738 38 H 8.738255 4.050839 2.619380 3.475330 3.510715 39 H 10.604418 4.333885 4.555820 4.592605 3.574805 40 H 13.990820 4.506514 6.160347 4.656378 6.458389 41 H 13.082795 5.820442 6.625564 6.124856 5.583610 42 H 11.821323 4.953420 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728453 5.464097 5.942179 44 H 10.992508 7.016933 4.780552 5.205153 7.180930 45 H 4.589401 6.864726 5.945842 7.129118 6.746208 46 H 4.604349 5.594404 4.503784 6.038784 3.872107 47 H 2.681663 8.978656 7.733340 9.164324 8.246007 48 H 2.681907 8.069340 6.708009 8.365418 6.135977 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198049 4.738568 2.436000 0.000000 40 H 4.954905 6.154731 6.085188 4.956961 0.000000 41 H 4.550114 6.315903 4.796660 2.499768 4.304356 42 H 6.468378 7.229553 4.532102 5.381414 4.740962 43 H 6.825210 5.583027 6.725904 8.406348 9.389935 44 H 7.342495 8.396731 3.698593 4.733759 7.232936 45 H 8.038077 6.764093 7.501098 9.376229 11.223597 46 H 5.573650 4.967435 4.400244 6.075942 9.531354 47 H 9.778390 8.569241 8.856078 10.817933 13.326902 48 H 7.894626 7.251688 6.459115 8.140042 11.957306 41 42 43 44 45 41 H 0.000000 42 H 6.270698 0.000000 43 H 10.537407 7.687388 0.000000 44 H 5.903772 4.173447 9.360304 0.000000 45 H 11.717050 9.241542 2.260313 10.094889 0.000000 46 H 8.543147 8.000040 4.804363 7.424590 4.302484 47 H 13.268727 11.115672 4.710895 11.239869 2.453575 48 H 10.585834 10.127623 6.354857 8.932563 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691008 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6600584406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2889 1209. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 2 cycles NFock= 2 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 0.000000610 -0.000002903 -0.000002024 2 9 0.000000383 -0.000002541 -0.000000596 3 9 -0.000000141 0.000000641 -0.000000142 4 8 -0.000000248 0.000001345 0.000000552 5 7 -0.000000340 -0.000001028 0.000002917 6 7 0.000000078 -0.000000129 -0.000001246 7 7 -0.000000407 0.000000235 0.000003509 8 7 -0.000000453 -0.000001417 0.000005145 9 7 -0.000000357 0.000003099 -0.000000060 10 6 -0.000000038 -0.000000030 0.000000039 11 6 0.000000253 -0.000000456 -0.000001543 12 6 0.000000072 -0.000001403 0.000001269 13 6 -0.000000121 0.000000108 -0.000000017 14 6 0.000000200 0.000000962 -0.000002733 15 6 0.000000366 -0.000000912 -0.000001707 16 6 0.000000297 -0.000001048 -0.000000490 17 6 -0.000000205 0.000001539 0.000000440 18 6 0.000000337 -0.000000877 -0.000001431 19 6 0.000000159 -0.000000984 -0.000000315 20 6 -0.000000158 0.000001783 0.000000251 21 6 -0.000000132 -0.000002068 0.000003712 22 6 0.000000526 -0.000002399 -0.000001866 23 6 -0.000000063 0.000000478 -0.000000073 24 6 0.000000114 -0.000000040 -0.000001198 25 6 -0.000000544 0.000000055 0.000004850 26 6 0.000000268 -0.000000772 -0.000001337 27 6 -0.000000081 0.000001524 -0.000000692 28 6 0.000000118 0.000000020 -0.000001048 29 6 -0.000000289 0.000002300 -0.000000337 30 6 -0.000000122 0.000001607 -0.000000645 31 6 -0.000000367 0.000002389 -0.000000250 32 1 0.000000455 -0.000001419 -0.000002008 33 1 0.000000017 -0.000001404 0.000001360 34 1 0.000000232 -0.000002492 0.000000864 35 1 0.000000017 0.000001936 -0.000002340 36 1 0.000000169 0.000001307 -0.000002752 37 1 0.000000377 0.000000628 -0.000003889 38 1 -0.000000384 0.000001335 0.000001709 39 1 -0.000000412 0.000002519 0.000000640 40 1 0.000000331 -0.000001959 -0.000000664 41 1 -0.000000463 0.000002861 0.000000532 42 1 0.000000036 -0.000003113 0.000003283 43 1 0.000000691 -0.000003268 -0.000002024 44 1 -0.000000810 0.000000920 0.000005787 45 1 0.000000464 -0.000001956 -0.000001737 46 1 -0.000000191 0.000002056 -0.000000495 47 1 0.000000225 -0.000000531 -0.000001217 48 1 -0.000000464 0.000003501 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005787 RMS 0.000001584 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 0.000000027 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= 4.18D-11 DEPred=-2.91D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.60D-05 DXMaxT set to 9.08D-02 ITU= -1 0 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 --- 0.00052 0.00239 0.00323 0.00336 0.00520 Eigenvalues --- 0.00730 0.00962 0.01366 0.01392 0.01471 Eigenvalues --- 0.01741 0.01777 0.01884 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02111 0.02120 0.02129 Eigenvalues --- 0.02131 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02262 0.02395 Eigenvalues --- 0.02445 0.02603 0.02942 0.03761 0.04768 Eigenvalues --- 0.04888 0.05074 0.05358 0.05513 0.05621 Eigenvalues --- 0.05678 0.05826 0.05846 0.06412 0.07157 Eigenvalues --- 0.07858 0.08274 0.08335 0.09441 0.12692 Eigenvalues --- 0.14251 0.15184 0.15644 0.15977 0.15994 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16080 0.16129 0.16328 0.17097 Eigenvalues --- 0.18039 0.18981 0.19756 0.20327 0.21980 Eigenvalues --- 0.22414 0.22710 0.23070 0.23935 0.24017 Eigenvalues --- 0.24219 0.24523 0.24875 0.24912 0.24999 Eigenvalues --- 0.25114 0.25470 0.25771 0.25986 0.26604 Eigenvalues --- 0.26708 0.27769 0.28485 0.29221 0.30294 Eigenvalues --- 0.31583 0.31829 0.34016 0.34366 0.34436 Eigenvalues --- 0.34542 0.34681 0.34752 0.34835 0.35080 Eigenvalues --- 0.35416 0.35449 0.35494 0.35531 0.35540 Eigenvalues --- 0.35627 0.35661 0.35746 0.35922 0.36087 Eigenvalues --- 0.36607 0.40806 0.41171 0.41312 0.41860 Eigenvalues --- 0.41945 0.43143 0.43945 0.44621 0.45056 Eigenvalues --- 0.45635 0.46143 0.46439 0.46908 0.47105 Eigenvalues --- 0.47229 0.48039 0.48369 0.49513 0.50513 Eigenvalues --- 0.51254 0.53126 0.53687 0.54839 0.59068 Eigenvalues --- 0.63119 0.65052 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.27126155D-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: 0.71883 0.28117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 -0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 -0.00000 0.00000 0.00000 3.25831 R3 2.57355 0.00000 -0.00000 0.00000 0.00000 2.57355 R4 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R5 2.67485 -0.00000 -0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 -0.00000 0.00000 -0.00000 -0.00000 1.84882 R7 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 -0.00000 0.00000 0.00000 2.75585 R9 2.54598 -0.00000 0.00000 -0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 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0.00000 -0.00000 -3.14002 D97 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D98 -0.00211 -0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D100 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D101 -3.13852 0.00000 -0.00000 0.00000 -0.00000 -3.13852 D102 0.00761 -0.00000 -0.00000 0.00000 -0.00000 0.00761 D103 0.00247 0.00000 -0.00000 0.00000 -0.00000 0.00247 D104 -3.13460 -0.00000 -0.00000 0.00000 -0.00000 -3.13460 D105 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D106 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D107 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D108 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D109 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D110 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D111 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D112 -0.00366 0.00000 0.00000 -0.00000 0.00000 -0.00366 D113 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D114 -3.14045 -0.00000 -0.00000 -0.00000 -0.00000 -3.14045 D115 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D116 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D117 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D119 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00084 0.00000 -0.00000 0.00000 -0.00000 0.00084 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D124 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.580919D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783535 2.572788 2 9 0 -3.576469 -1.129713 1.747054 3 9 0 -7.050840 -1.125933 -1.413777 4 8 0 -0.882217 0.268572 -1.283757 5 7 0 -2.117479 2.064326 0.707254 6 7 0 1.550361 -1.022608 0.242030 7 7 0 -1.795745 2.769054 -0.413843 8 7 0 -3.443671 3.817748 0.728132 9 7 0 8.663262 1.007574 -1.653300 10 6 0 -1.572422 -0.219489 -0.148427 11 6 0 -0.893761 -1.578007 0.258950 12 6 0 -1.438356 0.809796 1.010053 13 6 0 -3.058139 -0.467456 -0.480937 14 6 0 -0.817300 -2.549115 -0.933666 15 6 0 0.478716 -1.404452 0.870495 16 6 0 -3.987074 -0.905983 0.467984 17 6 0 -3.548085 -0.264551 -1.777214 18 6 0 2.664475 -0.994271 1.064310 19 6 0 -5.327154 -1.134708 0.189386 20 6 0 -4.885618 -0.480225 -2.109237 21 6 0 -3.100478 2.706248 1.368167 22 6 0 2.424363 -1.375904 2.363156 23 6 0 -5.753088 -0.911886 -1.114455 24 6 0 3.959095 -0.571842 0.499378 25 6 0 -2.622202 3.805620 -0.354395 26 6 0 5.141409 -0.590327 1.262230 27 6 0 4.027004 -0.135996 -0.836279 28 6 0 6.350589 -0.185662 0.714925 29 6 0 5.231570 0.270615 -1.394832 30 6 0 6.404922 0.249300 -0.621653 31 6 0 7.650257 0.667344 -1.190835 32 1 0 -1.534553 -2.018725 1.027116 33 1 0 -0.379192 1.023450 1.166851 34 1 0 -1.867222 0.423446 1.933589 35 1 0 -0.166814 -2.147252 -1.711417 36 1 0 -1.809839 -2.719509 -1.357570 37 1 0 -0.415214 -3.511147 -0.604967 38 1 0 -1.068598 1.226578 -1.352000 39 1 0 -2.850942 0.064396 -2.538033 40 1 0 -6.007389 -1.472754 0.961320 41 1 0 -5.252357 -0.319698 -3.116409 42 1 0 -3.521785 2.338451 2.292937 43 1 0 3.113646 -1.437586 3.192098 44 1 0 -2.624498 4.573633 -1.115362 45 1 0 5.123574 -0.927095 2.292876 46 1 0 3.119904 -0.119852 -1.428016 47 1 0 7.254450 -0.205561 1.313698 48 1 0 5.270318 0.605508 -2.425619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464662 0.000000 3 F 8.795934 4.697033 0.000000 4 O 4.667775 4.289523 6.325619 0.000000 5 N 5.155454 3.662202 6.246165 2.952072 0.000000 6 N 2.575397 5.344245 8.759739 3.148430 4.816498 7 N 6.015731 4.800088 6.617161 2.800660 1.362723 8 N 7.243364 5.053039 6.483782 4.817197 2.198569 9 N 9.384944 12.881825 15.860082 9.581172 11.086628 10 C 3.911729 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742977 2.979328 6.412642 2.421524 1.458335 13 C 5.064795 2.381426 4.152763 2.433289 2.950688 14 C 3.921236 4.100484 6.411940 2.840095 5.066254 15 C 1.766878 4.157927 7.873353 3.048269 4.335816 16 C 5.268370 1.361863 3.602231 3.753440 3.517865 17 C 6.309376 3.629018 3.625377 2.763073 3.693627 18 C 2.552874 6.279639 10.027243 4.437028 5.687671 19 C 6.571270 2.343342 2.353997 4.888436 4.561142 20 C 7.451015 4.123916 2.364062 4.155639 4.697867 21 C 6.043956 3.883905 6.166862 4.230324 1.347277 22 C 1.724226 6.037398 10.203293 5.190159 5.933425 23 C 7.536861 3.601853 1.348914 5.014731 5.039257 24 C 3.998435 7.658501 11.188648 5.227252 6.627016 25 C 7.159687 5.448323 6.712327 4.049935 2.100940 26 C 4.724292 8.747993 12.493952 6.595743 7.748977 27 C 4.999519 8.091593 11.136970 4.946146 6.706607 28 C 6.102061 10.025118 13.601977 7.517616 8.761888 29 C 6.319571 9.455893 12.361566 6.114797 7.851413 30 C 6.795394 10.350875 13.549031 7.317182 8.814285 31 C 8.222971 11.743082 14.811745 8.542293 10.048033 32 H 2.778382 2.340528 6.097906 3.316233 4.136837 33 H 3.340444 3.898119 7.469295 2.613112 2.077569 34 H 3.491863 2.317029 6.362022 3.368313 2.063738 35 H 4.398833 4.962071 6.965737 2.555562 5.233780 36 H 4.789472 3.909875 5.478206 3.129625 5.219504 37 H 3.803818 4.603994 7.097531 3.868478 5.975411 38 H 5.274135 4.630946 6.428479 0.978351 2.458150 39 H 6.526101 4.507133 4.507768 2.343240 3.881955 40 H 6.965666 2.577679 2.617282 5.860032 5.263733 41 H 8.407404 5.207494 2.604517 4.775227 5.489210 42 H 5.951593 3.511287 6.180285 4.903514 2.135793 43 H 2.456137 6.851319 11.163690 6.237882 6.767755 44 H 8.092319 6.451963 7.222645 4.647305 3.142549 45 H 4.453491 8.719502 12.727732 7.091646 7.993476 46 H 4.932861 7.479458 10.220393 4.023513 6.063018 47 H 6.798886 10.878908 14.592036 8.554351 9.661947 48 H 7.142470 9.934174 12.483294 6.266663 8.156138 6 7 8 9 10 6 N 0.000000 7 N 5.099343 0.000000 8 N 6.971778 2.262637 0.000000 9 N 7.635919 10.678478 12.654885 0.000000 10 C 3.247958 3.008606 4.535329 10.418232 0.000000 11 C 2.506490 4.490342 5.986346 10.083582 1.572294 12 C 3.588871 2.448244 3.626091 10.448696 1.555467 13 C 4.697781 3.474642 4.469167 11.871874 1.542532 14 C 3.052590 5.432356 7.084937 10.151304 2.571763 15 C 1.299691 4.923499 6.532744 8.897988 2.578663 16 C 5.543270 4.368689 4.761995 12.968906 2.584914 17 C 5.535897 3.759286 4.790910 12.278056 2.560902 18 C 1.384990 6.020060 7.783186 6.883184 4.474631 19 C 6.878631 5.298500 5.325840 14.272933 3.879402 20 C 6.873461 4.793693 5.348125 13.637946 3.858760 21 C 6.066535 2.209487 1.327726 12.263781 3.632485 22 C 2.321180 6.534655 8.005070 7.793378 4.860004 23 C 7.429178 5.449839 5.576556 14.553550 4.346331 24 C 2.464024 6.716676 8.609400 5.409044 5.580456 25 C 6.409196 1.327040 1.358979 11.699484 4.164849 26 C 3.758098 7.887887 9.665401 4.843248 6.870444 27 C 2.842990 6.520902 8.595955 4.844601 5.642135 28 C 4.895538 8.738834 10.580878 3.518630 7.969983 29 C 4.231199 7.522479 9.609835 3.519435 6.934554 30 C 5.092196 8.581566 10.561747 2.596030 8.005106 31 C 6.489820 9.708133 11.691138 1.164392 9.323674 32 H 3.335462 5.006736 6.148051 10.969892 2.149554 33 H 2.960544 2.748153 4.170324 9.472036 2.167637 34 H 4.078274 3.319251 3.931870 11.139931 2.198877 35 H 2.833632 5.339211 7.229827 9.376915 2.852182 36 H 4.090127 5.569124 7.053742 11.120451 2.787201 37 H 3.282335 6.432987 8.041231 10.194928 3.518888 38 H 3.802462 1.946308 4.084371 9.738985 1.947701 39 H 5.318063 3.597332 5.010670 11.586597 2.724962 40 H 7.605235 6.133674 5.883573 15.106828 4.740374 41 H 7.619066 5.365856 5.930455 14.055133 4.728729 42 H 6.421028 3.239027 2.154770 12.877087 4.037738 43 H 3.364367 7.402753 8.757172 7.762404 5.882355 44 H 7.112655 2.106054 2.154269 11.849881 5.001584 45 H 4.121036 8.298483 9.917643 5.643105 7.162194 46 H 2.463226 5.791194 7.951992 5.661330 4.864689 47 H 5.861114 9.681877 11.444635 3.501361 8.947160 48 H 4.858517 7.658812 9.808069 3.502885 7.258740 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835618 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482279 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858043 5.851906 20 C 4.769524 4.824701 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673333 6.174964 5.473222 22 C 3.934270 4.639911 6.242754 4.770099 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961894 5.594836 7.086148 5.364436 3.597778 25 C 5.687455 3.498310 4.297119 6.631432 6.185539 26 C 6.197206 6.731808 8.383694 6.645677 4.749417 27 C 5.243363 5.845821 7.101787 5.412939 4.136714 28 C 7.391018 7.857843 9.488607 7.725438 5.999045 29 C 6.608486 7.110703 8.372529 6.689723 5.525141 30 C 7.575308 8.030792 9.491210 7.751708 6.330981 31 C 8.952303 9.352384 10.791732 9.061527 7.744186 32 H 1.093126 2.830208 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592015 34 H 2.785292 1.089087 2.835829 4.261408 3.158291 35 H 2.175969 4.215134 3.563082 1.090653 2.763102 36 H 2.180679 4.266103 2.720015 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754410 3.807100 3.775709 39 H 3.788292 3.891007 2.134816 3.679692 4.986201 40 H 5.162712 5.107688 3.433483 5.629081 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065216 42 H 5.136365 2.885004 3.972714 6.450853 5.660094 43 H 4.968137 5.525646 7.247294 5.806010 3.511950 44 H 6.536578 4.482275 5.099325 7.350681 7.022183 45 H 6.385050 6.908064 8.651343 6.952374 4.881162 46 H 4.591468 5.252253 6.259872 4.652663 3.729507 47 H 8.330032 8.757169 10.470854 8.700347 6.895240 48 H 7.068983 7.540018 8.619526 7.016884 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826826 4.349646 6.857175 4.593534 5.043082 22 C 6.702166 7.351728 1.374882 8.054159 8.616285 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953253 7.850799 1.474325 9.308455 9.221834 25 C 4.973770 4.409984 7.280154 5.658560 5.154705 26 C 9.168406 9.211496 2.517448 10.537465 10.579234 27 C 8.155944 7.634387 2.491056 9.463070 9.009647 28 C 10.365670 10.207876 3.789901 11.728025 11.589435 29 C 9.478284 8.804259 3.773234 10.768999 10.170135 30 C 10.512638 10.033031 4.287176 11.841236 11.411460 31 C 11.859785 11.252339 5.718799 13.174430 12.621749 32 H 2.750578 3.872428 4.322352 3.983353 4.840798 33 H 4.150655 4.513130 3.653167 5.485929 5.770760 34 H 2.899853 4.131427 4.827199 4.176268 5.125600 35 H 4.570002 3.870644 4.129192 5.591727 5.020393 36 H 3.370738 3.037173 5.372284 4.156462 3.878120 37 H 4.549317 4.661484 4.313425 5.514129 5.606588 38 H 4.046932 2.924402 4.970570 5.107528 4.249262 39 H 3.356869 1.083079 6.672142 3.874054 2.149508 40 H 2.155524 3.873951 8.685666 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751439 4.831401 7.133468 4.443773 5.402232 43 H 7.623884 8.393374 2.219406 8.964102 9.644113 44 H 5.864281 4.969817 7.982841 6.449176 5.625116 45 H 9.291640 9.602201 2.749737 10.662340 10.943593 46 H 7.397428 6.678694 2.680244 8.660180 8.042532 47 H 11.295028 11.236190 4.663917 12.665865 12.616385 48 H 9.816152 8.884912 4.639969 11.053190 10.218706 21 22 23 24 25 21 C 0.000000 22 C 6.941025 0.000000 23 C 5.127441 8.898303 0.000000 24 C 7.831873 2.544718 9.851222 0.000000 25 C 2.098710 7.726649 5.712705 7.950130 0.000000 26 C 8.877349 3.035047 11.155362 1.407179 9.067055 27 C 7.983666 3.787112 9.814763 1.406611 7.744707 28 C 9.905177 4.421379 12.262668 2.432044 9.878500 29 C 9.109857 4.971309 11.051680 2.432480 8.675282 30 C 10.017414 5.234045 12.223273 2.813015 9.706071 31 C 11.237611 6.641964 13.496275 4.244653 10.773664 32 H 4.989369 4.227439 4.858750 5.705449 6.083958 33 H 3.205890 3.879171 6.150499 4.670247 3.884038 34 H 2.655524 4.673317 5.116017 6.082230 4.152586 35 H 6.453424 4.889921 5.752299 4.938893 6.580815 36 H 6.207594 5.794613 4.344631 6.429722 6.651586 37 H 7.054070 4.629495 5.958912 5.384578 7.646481 38 H 3.703683 5.725040 5.154988 5.651514 3.171808 39 H 4.722292 7.343362 3.376707 7.483800 4.337897 40 H 5.106830 8.548039 2.165198 10.017776 6.407170 41 H 5.822229 9.490692 2.146914 9.898906 5.618245 42 H 1.080729 7.011279 5.210923 8.224975 3.157562 43 H 7.688525 1.079842 9.871257 2.952124 8.542176 44 H 3.143501 8.543305 6.314982 8.510404 1.081165 45 H 9.038324 2.737172 11.397890 2.167683 9.455352 46 H 7.382318 4.053940 8.913788 2.150205 7.038024 47 H 10.756678 5.079449 13.251070 3.414182 10.789827 48 H 9.427414 5.912514 11.204334 3.414830 8.764848 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388630 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431638 32 H 6.831110 6.160181 8.101423 7.542369 8.420073 33 H 5.752426 4.977088 6.852455 6.213665 7.058488 34 H 7.113323 6.536593 8.329980 7.841849 8.659558 35 H 6.280432 4.732771 7.225754 5.923585 7.079461 36 H 7.727652 6.404296 8.792508 7.650077 8.765711 37 H 6.549327 5.583767 7.653565 6.841914 7.788164 38 H 6.978505 5.299786 7.830130 6.372426 7.572449 39 H 8.874026 7.088178 9.762809 8.165564 9.453979 40 H 11.187713 10.281407 12.427266 11.614861 12.630785 41 H 11.281670 9.557158 12.219879 10.640725 11.934811 42 H 9.202772 8.538096 10.311403 9.720947 10.554567 43 H 2.924732 4.330841 4.263977 5.333243 5.312511 44 H 9.624382 8.154812 10.322452 8.961689 10.023673 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376010 3.257179 0.000000 34 H 10.020175 2.626129 1.778237 0.000000 35 H 8.324635 3.063788 4.287526 4.773462 0.000000 36 H 10.049476 2.500721 4.735947 4.551173 1.775448 37 H 9.102464 2.478698 4.868595 4.902409 1.773738 38 H 8.738257 4.050839 2.619380 3.475330 3.510715 39 H 10.604417 4.333885 4.555820 4.592605 3.574804 40 H 13.990821 4.506515 6.160347 4.656378 6.458389 41 H 13.082795 5.820442 6.625563 6.124857 5.583609 42 H 11.821327 4.953420 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728450 5.464095 5.942180 44 H 10.992514 7.016934 4.780553 5.205153 7.180931 45 H 4.589401 6.864726 5.945839 7.129115 6.746210 46 H 4.604349 5.594404 4.503792 6.038790 3.872103 47 H 2.681663 8.978656 7.733338 9.164323 8.246008 48 H 2.681907 8.069339 6.708015 8.365423 6.135974 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198049 4.738568 2.435999 0.000000 40 H 4.954905 6.154732 6.085187 4.956961 0.000000 41 H 4.550114 6.315903 4.796659 2.499768 4.304357 42 H 6.468378 7.229552 4.532103 5.381415 4.740961 43 H 6.825211 5.583029 6.725902 8.406346 9.389935 44 H 7.342496 8.396732 3.698594 4.733760 7.232935 45 H 8.038079 6.764096 7.501095 9.376227 11.223597 46 H 5.573647 4.967429 4.400250 6.075943 9.531356 47 H 9.778391 8.569243 8.856076 10.817932 13.326902 48 H 7.894623 7.251682 6.459120 8.140043 11.957307 41 42 43 44 45 41 H 0.000000 42 H 6.270698 0.000000 43 H 10.537406 7.687384 0.000000 44 H 5.903771 4.173447 9.360302 0.000000 45 H 11.717049 9.241538 2.260312 10.094885 0.000000 46 H 8.543147 8.000048 4.804363 7.424601 4.302484 47 H 13.268725 11.115670 4.710894 11.239868 2.453575 48 H 10.585834 10.127631 6.354857 8.932575 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691009 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6600425471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1646 1443. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1649 1448. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000002905 -0.000002033 2 9 0.000000409 -0.000002523 -0.000000649 3 9 -0.000000061 0.000000654 -0.000000124 4 8 -0.000000218 0.000001333 0.000000523 5 7 -0.000000202 -0.000001124 0.000002794 6 7 0.000000165 -0.000000128 -0.000001300 7 7 -0.000000411 0.000000220 0.000003521 8 7 -0.000000463 -0.000001305 0.000005047 9 7 -0.000000450 0.000003068 -0.000000016 10 6 0.000000011 -0.000000046 0.000000140 11 6 0.000000233 -0.000000450 -0.000001588 12 6 0.000000045 -0.000001385 0.000001251 13 6 -0.000000003 0.000000119 0.000000047 14 6 0.000000201 0.000000937 -0.000002738 15 6 0.000000340 -0.000000888 -0.000001628 16 6 0.000000156 -0.000001126 -0.000000296 17 6 -0.000000297 0.000001558 0.000000276 18 6 0.000000289 -0.000000861 -0.000001423 19 6 0.000000141 -0.000000960 -0.000000430 20 6 -0.000000289 0.000001739 0.000000310 21 6 -0.000000160 -0.000001981 0.000003681 22 6 0.000000531 -0.000002413 -0.000001848 23 6 -0.000000010 0.000000485 -0.000000061 24 6 0.000000145 -0.000000055 -0.000001144 25 6 -0.000000586 -0.000000027 0.000004982 26 6 0.000000255 -0.000000775 -0.000001355 27 6 -0.000000157 0.000001499 -0.000000655 28 6 0.000000097 -0.000000014 -0.000000957 29 6 -0.000000332 0.000002321 -0.000000415 30 6 -0.000000175 0.000001570 -0.000000555 31 6 -0.000000100 0.000002479 -0.000000380 32 1 0.000000418 -0.000001418 -0.000001992 33 1 0.000000023 -0.000001412 0.000001355 34 1 0.000000218 -0.000002512 0.000000880 35 1 0.000000024 0.000001943 -0.000002344 36 1 0.000000155 0.000001305 -0.000002757 37 1 0.000000375 0.000000630 -0.000003883 38 1 -0.000000386 0.000001423 0.000001690 39 1 -0.000000391 0.000002527 0.000000617 40 1 0.000000353 -0.000001950 -0.000000681 41 1 -0.000000444 0.000002862 0.000000540 42 1 0.000000001 -0.000003146 0.000003362 43 1 0.000000673 -0.000003273 -0.000002043 44 1 -0.000000810 0.000000904 0.000005794 45 1 0.000000471 -0.000001965 -0.000001760 46 1 -0.000000204 0.000002075 -0.000000503 47 1 0.000000237 -0.000000541 -0.000001237 48 1 -0.000000456 0.000003532 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001584 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 0.000000022 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 Trust test= 0.00D+00 RLast= 8.88D-06 DXMaxT set to 9.08D-02 ITU= 0 -1 0 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 --- 0.00055 0.00240 0.00311 0.00352 0.00515 Eigenvalues --- 0.00731 0.00964 0.01362 0.01402 0.01473 Eigenvalues --- 0.01741 0.01787 0.01888 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02112 0.02121 0.02129 Eigenvalues --- 0.02131 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02263 0.02395 Eigenvalues --- 0.02445 0.02602 0.02933 0.03764 0.04766 Eigenvalues --- 0.04884 0.04940 0.05353 0.05512 0.05621 Eigenvalues --- 0.05654 0.05813 0.05851 0.06431 0.07180 Eigenvalues --- 0.07879 0.08246 0.08327 0.09436 0.12703 Eigenvalues --- 0.14074 0.15123 0.15667 0.15976 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16079 0.16125 0.16324 0.17088 Eigenvalues --- 0.18057 0.18961 0.19646 0.20124 0.21979 Eigenvalues --- 0.22421 0.22699 0.23092 0.23938 0.24020 Eigenvalues --- 0.24206 0.24508 0.24869 0.24908 0.24999 Eigenvalues --- 0.25107 0.25472 0.25771 0.25984 0.26632 Eigenvalues --- 0.26699 0.27833 0.28504 0.29224 0.30261 Eigenvalues --- 0.31552 0.31819 0.34099 0.34329 0.34427 Eigenvalues --- 0.34541 0.34682 0.34756 0.34823 0.35068 Eigenvalues --- 0.35424 0.35452 0.35481 0.35531 0.35539 Eigenvalues --- 0.35629 0.35664 0.35715 0.35919 0.36093 Eigenvalues --- 0.36610 0.40728 0.41159 0.41207 0.41865 Eigenvalues --- 0.41949 0.43026 0.43991 0.44272 0.45008 Eigenvalues --- 0.45657 0.46148 0.46435 0.46859 0.47111 Eigenvalues --- 0.47202 0.48045 0.48375 0.49422 0.50486 Eigenvalues --- 0.51222 0.53117 0.53712 0.54868 0.59193 Eigenvalues --- 0.63126 0.64774 1.25485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.10924219D-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= 5.53333845D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 0.00000 0.00000 3.33892 R2 3.25831 -0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 0.00000 0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 0.00000 0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00000 2.54599 R10 2.45606 -0.00000 0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 -0.00000 0.00000 -0.00000 -0.00000 2.50904 R14 2.56810 -0.00000 0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 -0.00000 0.00000 0.00000 0.00000 2.20038 R16 2.97120 0.00000 0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 0.00000 0.00000 0.00000 2.90995 R20 2.85830 0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 0.00000 0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R25 2.64666 0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06104 R27 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R29 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 -0.00000 -0.00000 2.59815 R33 2.78607 -0.00000 0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 -0.00000 0.00000 0.00000 0.00000 2.62602 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65918 0.00000 0.00000 -0.00000 -0.00000 2.65918 R41 2.65811 0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R44 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R45 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R47 2.65813 0.00000 0.00000 0.00000 0.00000 2.65813 R48 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R49 2.65573 0.00000 0.00000 0.00000 0.00000 2.65573 R50 2.04944 0.00000 0.00000 0.00000 0.00000 2.04944 R51 2.70540 0.00000 0.00000 0.00000 0.00000 2.70540 A1 1.55760 -0.00000 0.00000 0.00000 0.00000 1.55760 A2 1.87621 -0.00000 0.00000 -0.00000 -0.00000 1.87621 A3 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A4 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A5 2.27547 0.00000 0.00000 0.00000 0.00000 2.27547 A6 1.96297 0.00000 0.00000 -0.00000 -0.00000 1.96297 A7 1.79267 -0.00000 0.00000 -0.00000 -0.00000 1.79267 A8 1.79289 -0.00000 0.00000 -0.00000 -0.00000 1.79289 A9 1.87053 -0.00000 0.00000 0.00000 0.00000 1.87053 A10 1.90412 -0.00000 0.00000 0.00000 0.00000 1.90412 A11 1.93070 0.00000 0.00000 -0.00000 -0.00000 1.93070 A12 1.91939 0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90996 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A14 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A15 1.94514 -0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.97935 0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 0.00000 0.00000 -0.00000 -0.00000 1.85189 A18 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A19 1.89558 0.00000 0.00000 0.00000 0.00000 1.89558 A20 1.86926 -0.00000 0.00000 0.00000 0.00000 1.86926 A21 1.95462 -0.00000 0.00000 0.00000 0.00000 1.95462 A22 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A23 1.87325 0.00000 0.00000 0.00000 0.00000 1.87325 A24 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A25 1.94215 0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90673 -0.00000 0.00000 -0.00000 -0.00000 1.90673 A27 2.14591 -0.00000 0.00000 0.00000 0.00000 2.14591 A28 2.10966 0.00000 0.00000 -0.00000 -0.00000 2.10966 A29 2.02760 -0.00000 0.00000 -0.00000 -0.00000 2.02760 A30 1.92788 -0.00000 0.00000 -0.00000 -0.00000 1.92788 A31 1.93233 -0.00000 0.00000 0.00000 0.00000 1.93233 A32 1.91808 -0.00000 0.00000 -0.00000 -0.00000 1.91808 A33 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A34 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A35 1.88968 0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 -0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10655 -0.00000 0.00000 0.00000 0.00000 2.10655 A38 2.19739 0.00000 0.00000 -0.00000 -0.00000 2.19739 A39 2.08121 0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 A41 2.16146 -0.00000 0.00000 -0.00000 -0.00000 2.16146 A42 2.13334 -0.00000 0.00000 0.00000 0.00000 2.13334 A43 2.05894 -0.00000 0.00000 -0.00000 -0.00000 2.05894 A44 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A45 1.99842 0.00000 0.00000 0.00000 0.00000 1.99842 A46 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A47 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A48 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12505 0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06750 0.00000 0.00000 -0.00000 -0.00000 2.06750 A52 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A53 2.09481 -0.00000 0.00000 -0.00000 -0.00000 2.09481 A54 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21008 -0.00000 0.00000 -0.00000 -0.00000 2.21008 A57 1.92713 0.00000 0.00000 -0.00000 -0.00000 1.92713 A58 2.10425 0.00000 0.00000 0.00000 0.00000 2.10426 A59 2.25180 -0.00000 0.00000 -0.00000 -0.00000 2.25180 A60 2.06876 -0.00000 0.00000 -0.00000 -0.00000 2.06876 A61 2.08443 -0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.12999 0.00000 0.00000 -0.00000 -0.00000 2.12999 A63 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12504 A64 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A65 2.06949 0.00000 0.00000 0.00000 0.00000 2.06949 A66 2.00326 0.00000 0.00000 0.00000 0.00000 2.00326 A67 2.12311 -0.00000 0.00000 -0.00000 -0.00000 2.12311 A68 2.15680 -0.00000 0.00000 -0.00000 -0.00000 2.15680 A69 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A70 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A71 2.07119 -0.00000 0.00000 0.00000 0.00000 2.07119 A72 2.11128 0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.09710 -0.00000 0.00000 0.00000 0.00000 2.09710 A75 2.09281 -0.00000 0.00000 -0.00000 -0.00000 2.09281 A76 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A77 2.09227 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.630166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783523 2.572799 2 9 0 -3.576469 -1.129695 1.747062 3 9 0 -7.050840 -1.125946 -1.413769 4 8 0 -0.882217 0.268559 -1.283762 5 7 0 -2.117477 2.064331 0.707234 6 7 0 1.550361 -1.022608 0.242036 7 7 0 -1.795742 2.769050 -0.413868 8 7 0 -3.443669 3.817753 0.728099 9 7 0 8.663257 1.007590 -1.653293 10 6 0 -1.572422 -0.219492 -0.148428 11 6 0 -0.893762 -1.578007 0.258960 12 6 0 -1.438354 0.809804 1.010044 13 6 0 -3.058139 -0.467461 -0.480935 14 6 0 -0.817299 -2.549124 -0.933648 15 6 0 0.478715 -1.404447 0.870504 16 6 0 -3.987074 -0.905978 0.467990 17 6 0 -3.548085 -0.264569 -1.777214 18 6 0 2.664475 -0.994269 1.064315 19 6 0 -5.327154 -1.134705 0.189395 20 6 0 -4.885618 -0.480245 -2.109235 21 6 0 -3.100475 2.706259 1.368143 22 6 0 2.424364 -1.375894 2.363164 23 6 0 -5.753088 -0.911897 -1.114448 24 6 0 3.959095 -0.571842 0.499382 25 6 0 -2.622201 3.805616 -0.354428 26 6 0 5.141426 -0.590415 1.262206 27 6 0 4.026986 -0.135908 -0.836248 28 6 0 6.350605 -0.185746 0.714901 29 6 0 5.231551 0.270709 -1.394800 30 6 0 6.404919 0.249308 -0.621647 31 6 0 7.650253 0.667356 -1.190829 32 1 0 -1.534554 -2.018718 1.027128 33 1 0 -0.379190 1.023459 1.166838 34 1 0 -1.867219 0.423461 1.933583 35 1 0 -0.166813 -2.147265 -1.711403 36 1 0 -1.809837 -2.719521 -1.357552 37 1 0 -0.415213 -3.511153 -0.604942 38 1 0 -1.068598 1.226565 -1.352014 39 1 0 -2.850942 0.064370 -2.538036 40 1 0 -6.007389 -1.472743 0.961332 41 1 0 -5.252357 -0.319729 -3.116408 42 1 0 -3.521782 2.338469 2.292916 43 1 0 3.113646 -1.437565 3.192107 44 1 0 -2.624497 4.573622 -1.115401 45 1 0 5.123604 -0.927262 2.292825 46 1 0 3.119873 -0.119698 -1.427963 47 1 0 7.254479 -0.205714 1.313652 48 1 0 5.270285 0.605671 -2.425564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464664 0.000000 3 F 8.795933 4.697033 0.000000 4 O 4.667779 4.289523 6.325619 0.000000 5 N 5.155459 3.662200 6.246166 2.952073 0.000000 6 N 2.575397 5.344245 8.759739 3.148430 4.816497 7 N 6.015736 4.800086 6.617163 2.800660 1.362722 8 N 7.243369 5.053035 6.483783 4.817198 2.198569 9 N 9.384943 12.881821 15.860082 9.581169 11.086615 10 C 3.911732 2.904748 5.695245 1.415472 2.499018 11 C 2.852759 3.100379 6.396249 2.406228 3.868469 12 C 3.742981 2.979327 6.412643 2.421524 1.458335 13 C 5.064797 2.381427 4.152763 2.433289 2.950689 14 C 3.921234 4.100488 6.411940 2.840094 5.066254 15 C 1.766878 4.157927 7.873352 3.048270 4.335815 16 C 5.268371 1.361863 3.602231 3.753440 3.517864 17 C 6.309377 3.629018 3.625376 2.763073 3.693629 18 C 2.552873 6.279639 10.027243 4.437030 5.687672 19 C 6.571271 2.343342 2.353997 4.888436 4.561142 20 C 7.451015 4.123916 2.364062 4.155639 4.697869 21 C 6.043961 3.883902 6.166864 4.230325 1.347277 22 C 1.724226 6.037399 10.203293 5.190162 5.933428 23 C 7.536861 3.601853 1.348914 5.014731 5.039259 24 C 3.998434 7.658500 11.188648 5.227253 6.627016 25 C 7.159692 5.448320 6.712328 4.049935 2.100939 26 C 4.724292 8.748005 12.493957 6.595761 7.749022 27 C 4.999518 8.091578 11.136962 4.946123 6.706550 28 C 6.102060 10.025128 13.601983 7.517630 8.761924 29 C 6.319570 9.455879 12.361559 6.114777 7.851359 30 C 6.795393 10.350872 13.549031 7.317180 8.814277 31 C 8.222969 11.743078 14.811744 8.542290 10.048022 32 H 2.778383 2.340530 6.097903 3.316233 4.136837 33 H 3.340449 3.898118 7.469296 2.613112 2.077569 34 H 3.491866 2.317028 6.362024 3.368313 2.063738 35 H 4.398832 4.962074 6.965738 2.555560 5.233779 36 H 4.789471 3.909880 5.478207 3.129625 5.219505 37 H 3.803814 4.603999 7.097532 3.868477 5.975411 38 H 5.274139 4.630945 6.428479 0.978351 2.458151 39 H 6.526102 4.507133 4.507768 2.343240 3.881958 40 H 6.965666 2.577679 2.617281 5.860032 5.263732 41 H 8.407404 5.207494 2.604517 4.775227 5.489213 42 H 5.951596 3.511284 6.180287 4.903515 2.135793 43 H 2.456138 6.851320 11.163690 6.237883 6.767756 44 H 8.092324 6.451959 7.222646 4.647305 3.142548 45 H 4.453490 8.719525 12.727742 7.091676 7.993560 46 H 4.932860 7.479430 10.220378 4.023464 6.062911 47 H 6.798885 10.878925 14.592045 8.554374 9.662008 48 H 7.142469 9.934151 12.483282 6.266629 8.156049 6 7 8 9 10 6 N 0.000000 7 N 5.099342 0.000000 8 N 6.971778 2.262638 0.000000 9 N 7.635920 10.678464 12.654869 0.000000 10 C 3.247958 3.008606 4.535329 10.418228 0.000000 11 C 2.506489 4.490342 5.986346 10.083582 1.572294 12 C 3.588870 2.448244 3.626092 10.448686 1.555468 13 C 4.697781 3.474643 4.469167 11.871871 1.542532 14 C 3.052589 5.432357 7.084938 10.151308 2.571763 15 C 1.299691 4.923499 6.532744 8.897989 2.578663 16 C 5.543270 4.368689 4.761993 12.968904 2.584914 17 C 5.535896 3.759290 4.790913 12.278055 2.560903 18 C 1.384990 6.020062 7.783189 6.883184 4.474631 19 C 6.878630 5.298500 5.325839 14.272930 3.879402 20 C 6.873461 4.793696 5.348128 13.637946 3.858760 21 C 6.066534 2.209487 1.327726 12.263766 3.632485 22 C 2.321180 6.534659 8.005074 7.793377 4.860006 23 C 7.429177 5.449841 5.576557 14.553549 4.346331 24 C 2.464024 6.716676 8.609400 5.409044 5.580455 25 C 6.409196 1.327040 1.358979 11.699469 4.164849 26 C 3.758095 7.887936 9.665457 4.843248 6.870460 27 C 2.842992 6.520840 8.595888 4.844602 5.642114 28 C 4.895537 8.738874 10.580925 3.518630 7.969995 29 C 4.231201 7.522419 9.609769 3.519435 6.934536 30 C 5.092196 8.581557 10.561738 2.596031 8.005103 31 C 6.489820 9.708121 11.691124 1.164392 9.323670 32 H 3.335462 5.006737 6.148051 10.969893 2.149554 33 H 2.960543 2.748153 4.170324 9.472024 2.167637 34 H 4.078272 3.319251 3.931870 11.139920 2.198877 35 H 2.833631 5.339210 7.229827 9.376920 2.852181 36 H 4.090125 5.569125 7.053744 11.120455 2.787202 37 H 3.282332 6.432987 8.041232 10.194935 3.518888 38 H 3.802463 1.946309 4.084371 9.738980 1.947701 39 H 5.318063 3.597336 5.010673 11.586596 2.724962 40 H 7.605235 6.133674 5.883571 15.106826 4.740374 41 H 7.619065 5.365861 5.930459 14.055134 4.728729 42 H 6.421026 3.239027 2.154770 12.877072 4.037738 43 H 3.364367 7.402754 8.757173 7.762400 5.882356 44 H 7.112655 2.106054 2.154269 11.849865 5.001583 45 H 4.121031 8.298571 9.917747 5.643106 7.162222 46 H 2.463232 5.791073 7.951868 5.661331 4.864648 47 H 5.861112 9.681945 11.444716 3.501361 8.947180 48 H 4.858520 7.658712 9.807958 3.502885 7.258710 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091866 0.000000 15 C 1.512548 2.932154 3.900470 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835621 4.511514 17 C 3.593961 3.657054 1.400554 3.658960 4.952258 18 C 3.694644 4.482280 5.950936 4.304902 2.232343 19 C 4.456044 4.424629 2.458249 4.858045 5.851905 20 C 4.769523 4.824703 2.447694 4.713118 6.205567 21 C 4.945180 2.547042 3.673334 6.174964 5.473221 22 C 3.934270 4.639913 6.242755 4.770096 2.452427 23 C 5.093428 5.108292 2.803857 5.203385 6.558812 24 C 4.961893 5.594834 7.086147 5.364435 3.597778 25 C 5.687455 3.498310 4.297119 6.631432 6.185539 26 C 6.197203 6.731842 8.383705 6.645654 4.749415 27 C 5.243366 5.845776 7.101772 5.412965 4.136716 28 C 7.391016 7.857869 9.488617 7.725420 5.999044 29 C 6.608489 7.110663 8.372515 6.689746 5.525142 30 C 7.575308 8.030785 9.491208 7.751710 6.330980 31 C 8.952303 9.352375 10.791729 9.061530 7.744186 32 H 1.093126 2.830209 2.646123 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592014 34 H 2.785292 1.089087 2.835829 4.261409 3.158289 35 H 2.175969 4.215133 3.563083 1.090653 2.763102 36 H 2.180679 4.266104 2.720017 1.092640 3.454146 37 H 2.170804 4.725004 4.032927 1.093262 2.722914 38 H 3.239047 2.426876 2.754410 3.807099 3.775710 39 H 3.788291 3.891009 2.134816 3.679690 4.986200 40 H 5.162712 5.107688 3.433483 5.629084 6.487100 41 H 5.654532 5.731498 3.432511 5.422580 7.065215 42 H 5.136365 2.885005 3.972715 6.450853 5.660093 43 H 4.968137 5.525647 7.247294 5.806010 3.511951 44 H 6.536578 4.482274 5.099324 7.350681 7.022183 45 H 6.385042 6.908127 8.651364 6.952331 4.881157 46 H 4.591474 5.252169 6.259843 4.652717 3.729510 47 H 8.330029 8.757214 10.470871 8.700317 6.895238 48 H 7.068988 7.539954 8.619503 7.016924 6.153355 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826825 4.349648 6.857177 4.593534 5.043085 22 C 6.702166 7.351729 1.374882 8.054159 8.616286 23 C 2.371277 2.391721 8.695353 1.389630 1.388678 24 C 7.953252 7.850800 1.474325 9.308455 9.221834 25 C 4.973768 4.409987 7.280157 5.658559 5.154708 26 C 9.168416 9.211506 2.517447 10.537473 10.579242 27 C 8.155930 7.634374 2.491056 9.463058 9.009638 28 C 10.365679 10.207885 3.789901 11.728032 11.589443 29 C 9.478271 8.804247 3.773234 10.768989 10.170126 30 C 10.512636 10.033030 4.287175 11.841234 11.411459 31 C 11.859782 11.252338 5.718798 13.174428 12.621748 32 H 2.750577 3.872426 4.322352 3.983352 4.840796 33 H 4.150655 4.513131 3.653168 5.485929 5.770761 34 H 2.899854 4.131429 4.827198 4.176269 5.125602 35 H 4.570004 3.870643 4.129189 5.591729 5.020393 36 H 3.370742 3.037172 5.372281 4.156466 3.878120 37 H 4.549320 4.661483 4.313421 5.514132 5.606587 38 H 4.046932 2.924402 4.970573 5.107528 4.249262 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685665 1.082994 3.416402 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751438 4.831403 7.133469 4.443772 5.402235 43 H 7.623885 8.393374 2.219406 8.964102 9.644113 44 H 5.864279 4.969819 7.982844 6.449174 5.625118 45 H 9.291659 9.602218 2.749735 10.662355 10.943605 46 H 7.397402 6.678670 2.680245 8.660159 8.042513 47 H 11.295044 11.236205 4.663916 12.665878 12.616397 48 H 9.816131 8.884893 4.639969 11.053173 10.218691 21 22 23 24 25 21 C 0.000000 22 C 6.941029 0.000000 23 C 5.127443 8.898303 0.000000 24 C 7.831872 2.544717 9.851222 0.000000 25 C 2.098710 7.726653 5.712706 7.950131 0.000000 26 C 8.877399 3.035047 11.155369 1.407179 9.067111 27 C 7.983605 3.787110 9.814754 1.406611 7.744640 28 C 9.905217 4.421379 12.262675 2.432044 9.878546 29 C 9.109798 4.971307 11.051672 2.432480 8.675215 30 C 10.017404 5.234043 12.223272 2.813014 9.706062 31 C 11.237598 6.641962 13.496275 4.244653 10.773651 32 H 4.989369 4.227440 4.858748 5.705449 6.083958 33 H 3.205890 3.879175 6.150500 4.670246 3.884038 34 H 2.655524 4.673318 5.116019 6.082228 4.152586 35 H 6.453423 4.889919 5.752300 4.938891 6.580814 36 H 6.207596 5.794611 4.344633 6.429720 6.651587 37 H 7.054070 4.629491 5.958913 5.384575 7.646480 38 H 3.703684 5.725044 5.154988 5.651516 3.171808 39 H 4.722296 7.343363 3.376707 7.483801 4.337901 40 H 5.106829 8.548039 2.165198 10.017775 6.407168 41 H 5.822233 9.490692 2.146914 9.898906 5.618249 42 H 1.080729 7.011282 5.210925 8.224973 3.157562 43 H 7.688525 1.079842 9.871257 2.952122 8.542178 44 H 3.143500 8.543310 6.314982 8.510405 1.081165 45 H 9.038418 2.737173 11.397903 2.167682 9.455453 46 H 7.382206 4.053937 8.913770 2.150206 7.037896 47 H 10.756748 5.079450 13.251081 3.414182 10.789906 48 H 9.427317 5.912511 11.204320 3.414830 8.764735 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794236 0.000000 29 C 2.794518 1.388630 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831107 6.160185 8.101420 7.542373 8.420074 33 H 5.752467 4.977034 6.852486 6.213617 7.058479 34 H 7.113353 6.536552 8.330003 7.841811 8.659550 35 H 6.280408 4.732801 7.225735 5.923611 7.079463 36 H 7.727631 6.404320 8.792491 7.650099 8.765713 37 H 6.549288 5.583807 7.653535 6.841951 7.788167 38 H 6.978535 5.299747 7.830155 6.372391 7.572445 39 H 8.874036 7.088165 9.762818 8.165553 9.453979 40 H 11.187721 10.281396 12.427273 11.614851 12.630783 41 H 11.281677 9.557150 12.219885 10.640718 11.934811 42 H 9.202819 8.538038 10.311440 9.720890 10.554556 43 H 2.924734 4.330836 4.263976 5.333238 5.312507 44 H 9.624440 8.154742 10.322501 8.961619 10.023664 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877352 2.147720 3.402622 47 H 2.148403 3.878615 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823188 0.000000 33 H 8.375999 3.257180 0.000000 34 H 10.020166 2.626131 1.778237 0.000000 35 H 8.324639 3.063788 4.287524 4.773461 0.000000 36 H 10.049480 2.500721 4.735947 4.551175 1.775448 37 H 9.102469 2.478698 4.868594 4.902409 1.773738 38 H 8.738253 4.050839 2.619380 3.475330 3.510713 39 H 10.604417 4.333882 4.555821 4.592606 3.574801 40 H 13.990819 4.506514 6.160348 4.656379 6.458392 41 H 13.082795 5.820439 6.625565 6.124859 5.583609 42 H 11.821314 4.953420 3.587922 2.556160 6.885652 43 H 6.649934 5.160488 4.728452 5.464094 5.942179 44 H 10.992501 7.016933 4.780552 5.205152 7.180930 45 H 4.589402 6.864717 5.945915 7.129174 6.746167 46 H 4.604349 5.594412 4.503692 6.038717 3.872166 47 H 2.681663 8.978651 7.733390 9.164363 8.245978 48 H 2.681907 8.069346 6.707940 8.365365 6.136018 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015104 4.840558 0.000000 39 H 3.198046 4.738565 2.435999 0.000000 40 H 4.954909 6.154736 6.085186 4.956961 0.000000 41 H 4.550112 6.315901 4.796660 2.499768 4.304356 42 H 6.468380 7.229553 4.532103 5.381418 4.740960 43 H 6.825210 5.583027 6.725904 8.406347 9.389935 44 H 7.342496 8.396731 3.698594 4.733764 7.232933 45 H 8.038038 6.764026 7.501147 9.376244 11.223611 46 H 5.573695 4.967510 4.400168 6.075917 9.531336 47 H 9.778363 8.569194 8.856117 10.817947 13.326914 48 H 7.894662 7.251744 6.459060 8.140023 11.957291 41 42 43 44 45 41 H 0.000000 42 H 6.270702 0.000000 43 H 10.537406 7.687384 0.000000 44 H 5.903775 4.173447 9.360303 0.000000 45 H 11.717059 9.241629 2.260320 10.094989 0.000000 46 H 8.543131 7.999944 4.804358 7.424468 4.302484 47 H 13.268736 11.115737 4.710896 11.239951 2.453577 48 H 10.585821 10.127540 6.354850 8.932454 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691009 0.0621377 0.0589589 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6601775116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1635 723. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2416 905. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000002752 -0.000002040 2 9 0.000000414 -0.000002523 -0.000000709 3 9 -0.000000110 0.000000649 -0.000000141 4 8 -0.000000216 0.000001364 0.000000562 5 7 -0.000000069 -0.000001068 0.000002954 6 7 0.000000034 0.000000083 -0.000001179 7 7 -0.000000697 0.000000161 0.000003468 8 7 -0.000000286 -0.000001376 0.000004943 9 7 -0.000000520 0.000003045 0.000000014 10 6 -0.000000078 -0.000000139 0.000000226 11 6 0.000000225 -0.000000346 -0.000001605 12 6 0.000000075 -0.000001393 0.000001221 13 6 0.000000048 0.000000149 -0.000000031 14 6 0.000000202 0.000000944 -0.000002730 15 6 0.000000494 -0.000001194 -0.000001707 16 6 0.000000208 -0.000001131 -0.000000169 17 6 -0.000000260 0.000001568 0.000000298 18 6 0.000000335 -0.000000900 -0.000001488 19 6 0.000000050 -0.000000956 -0.000000541 20 6 -0.000000361 0.000001727 0.000000313 21 6 -0.000000260 -0.000002177 0.000003685 22 6 0.000000489 -0.000002521 -0.000001838 23 6 0.000000091 0.000000483 0.000000028 24 6 0.000000155 -0.000000048 -0.000001127 25 6 -0.000000493 0.000000195 0.000004888 26 6 0.000000314 -0.000000712 -0.000001417 27 6 -0.000000151 0.000001491 -0.000000675 28 6 0.000000018 0.000000055 -0.000001144 29 6 -0.000000152 0.000002292 -0.000000311 30 6 -0.000000131 0.000001573 -0.000000534 31 6 -0.000000178 0.000002445 -0.000000350 32 1 0.000000440 -0.000001415 -0.000001951 33 1 0.000000037 -0.000001408 0.000001347 34 1 0.000000193 -0.000002542 0.000000881 35 1 0.000000010 0.000001937 -0.000002321 36 1 0.000000130 0.000001308 -0.000002773 37 1 0.000000373 0.000000619 -0.000003887 38 1 -0.000000377 0.000001483 0.000001687 39 1 -0.000000381 0.000002534 0.000000607 40 1 0.000000370 -0.000001950 -0.000000671 41 1 -0.000000431 0.000002868 0.000000539 42 1 -0.000000012 -0.000003170 0.000003393 43 1 0.000000672 -0.000003286 -0.000002022 44 1 -0.000000815 0.000000938 0.000005782 45 1 0.000000494 -0.000001947 -0.000001713 46 1 -0.000000227 0.000002058 -0.000000516 47 1 0.000000220 -0.000000529 -0.000001228 48 1 -0.000000466 0.000003511 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005782 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000040 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= -3.09D-11 DEPred=-8.63D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 1.67D-04 DXMaxT set to 9.08D-02 ITU= 0 0 -1 0 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 --- 0.00093 0.00239 0.00308 0.00334 0.00519 Eigenvalues --- 0.00726 0.00963 0.01342 0.01398 0.01470 Eigenvalues --- 0.01742 0.01779 0.01882 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02121 0.02129 Eigenvalues --- 0.02131 0.02147 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02265 0.02396 Eigenvalues --- 0.02445 0.02589 0.02933 0.03763 0.04765 Eigenvalues --- 0.04872 0.04916 0.05360 0.05512 0.05607 Eigenvalues --- 0.05624 0.05817 0.05838 0.06449 0.07220 Eigenvalues --- 0.07872 0.08208 0.08330 0.09436 0.12708 Eigenvalues --- 0.13979 0.15103 0.15649 0.15983 0.15993 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16008 0.16076 0.16127 0.16344 0.17018 Eigenvalues --- 0.18051 0.18958 0.19740 0.20171 0.21977 Eigenvalues --- 0.22424 0.22713 0.23064 0.23940 0.24021 Eigenvalues --- 0.24181 0.24467 0.24850 0.24905 0.24999 Eigenvalues --- 0.25099 0.25477 0.25771 0.26012 0.26603 Eigenvalues --- 0.26759 0.27860 0.28509 0.29157 0.30228 Eigenvalues --- 0.31533 0.31751 0.33335 0.34318 0.34425 Eigenvalues --- 0.34539 0.34674 0.34687 0.34827 0.35104 Eigenvalues --- 0.35387 0.35443 0.35456 0.35482 0.35533 Eigenvalues --- 0.35626 0.35665 0.35682 0.35923 0.36077 Eigenvalues --- 0.36173 0.40706 0.41159 0.41314 0.41874 Eigenvalues --- 0.41950 0.42848 0.44102 0.44150 0.44941 Eigenvalues --- 0.45672 0.46141 0.46381 0.46843 0.47112 Eigenvalues --- 0.47162 0.48036 0.48387 0.49329 0.50468 Eigenvalues --- 0.51215 0.53134 0.53699 0.54902 0.59010 Eigenvalues --- 0.63089 0.63888 1.25409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.34642969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35404 0.64596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 -0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 -0.00000 -0.00000 -0.00000 3.25831 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 0.00000 -0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 -0.00000 0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R8 2.75585 -0.00000 0.00000 0.00000 0.00000 2.75585 R9 2.54599 -0.00000 -0.00000 -0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 -0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 -0.00000 -0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 0.00000 0.00000 0.00000 2.50904 R14 2.56810 -0.00000 0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 -0.00000 -0.00000 -0.00000 -0.00000 2.20038 R16 2.97120 -0.00000 -0.00000 -0.00000 -0.00000 2.97120 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 2.90995 0.00000 -0.00000 0.00000 0.00000 2.90995 R20 2.85830 0.00000 0.00000 0.00000 0.00000 2.85830 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R24 2.64270 0.00000 -0.00000 0.00000 0.00000 2.64270 R25 2.64666 0.00000 -0.00000 0.00000 -0.00000 2.64666 R26 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R28 2.06597 0.00000 0.00000 -0.00000 0.00000 2.06597 R29 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R30 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R31 2.04672 0.00000 -0.00000 0.00000 0.00000 2.04672 R32 2.59815 0.00000 0.00000 0.00000 0.00000 2.59815 R33 2.78607 0.00000 0.00000 0.00000 0.00000 2.78607 R34 2.62602 -0.00000 -0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 -0.00000 0.00000 0.00000 2.04228 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 0.00000 0.00000 2.65918 R41 2.65811 0.00000 0.00000 0.00000 0.00000 2.65811 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.62217 -0.00000 -0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 0.00000 0.00000 -0.00000 0.00000 2.04925 R45 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 -0.00000 0.00000 -0.00000 2.04688 R47 2.65813 -0.00000 -0.00000 0.00000 -0.00000 2.65813 R48 2.04919 0.00000 -0.00000 0.00000 0.00000 2.04919 R49 2.65573 -0.00000 -0.00000 0.00000 -0.00000 2.65573 R50 2.04944 0.00000 -0.00000 0.00000 0.00000 2.04944 R51 2.70540 -0.00000 -0.00000 0.00000 0.00000 2.70540 A1 1.55760 -0.00000 -0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A3 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A4 1.90650 -0.00000 -0.00000 -0.00000 -0.00000 1.90650 A5 2.27547 0.00000 -0.00000 0.00000 -0.00000 2.27547 A6 1.96297 0.00000 0.00000 0.00000 0.00000 1.96297 A7 1.79267 0.00000 0.00000 -0.00000 0.00000 1.79267 A8 1.79289 0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 0.00000 -0.00000 -0.00000 -0.00000 1.87053 A10 1.90412 -0.00000 -0.00000 0.00000 -0.00000 1.90412 A11 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 0.00000 -0.00000 0.00000 0.00000 1.91939 A13 1.90995 0.00000 0.00000 0.00000 0.00000 1.90996 A14 1.92830 -0.00000 -0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 -0.00000 -0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 0.00000 0.00000 1.97935 A17 1.85189 0.00000 0.00000 0.00000 0.00000 1.85189 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.384341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783535 2.572791 2 9 0 -3.576469 -1.129707 1.747057 3 9 0 -7.050840 -1.125937 -1.413773 4 8 0 -0.882217 0.268566 -1.283759 5 7 0 -2.117477 2.064328 0.707245 6 7 0 1.550361 -1.022608 0.242033 7 7 0 -1.795742 2.769052 -0.413854 8 7 0 -3.443666 3.817751 0.728118 9 7 0 8.663258 1.007584 -1.653297 10 6 0 -1.572422 -0.219491 -0.148427 11 6 0 -0.893762 -1.578008 0.258954 12 6 0 -1.438355 0.809798 1.010049 13 6 0 -3.058139 -0.467458 -0.480936 14 6 0 -0.817301 -2.549120 -0.933659 15 6 0 0.478716 -1.404451 0.870498 16 6 0 -3.987074 -0.905982 0.467987 17 6 0 -3.548086 -0.264557 -1.777213 18 6 0 2.664475 -0.994272 1.064312 19 6 0 -5.327154 -1.134707 0.189390 20 6 0 -4.885619 -0.480232 -2.109236 21 6 0 -3.100475 2.706253 1.368156 22 6 0 2.424364 -1.375904 2.363159 23 6 0 -5.753088 -0.911890 -1.114452 24 6 0 3.959094 -0.571842 0.499380 25 6 0 -2.622198 3.805619 -0.354409 26 6 0 5.141415 -0.590359 1.262221 27 6 0 4.026996 -0.135963 -0.836267 28 6 0 6.350594 -0.185691 0.714917 29 6 0 5.231562 0.270652 -1.394819 30 6 0 6.404920 0.249306 -0.621650 31 6 0 7.650254 0.667352 -1.190833 32 1 0 -1.534554 -2.018723 1.027121 33 1 0 -0.379191 1.023452 1.166846 34 1 0 -1.867222 0.423451 1.933586 35 1 0 -0.166815 -2.147259 -1.711411 36 1 0 -1.809839 -2.719514 -1.357563 37 1 0 -0.415216 -3.511151 -0.604957 38 1 0 -1.068597 1.226572 -1.352006 39 1 0 -2.850942 0.064387 -2.538034 40 1 0 -6.007389 -1.472750 0.961325 41 1 0 -5.252357 -0.319708 -3.116408 42 1 0 -3.521782 2.338460 2.292928 43 1 0 3.113647 -1.437584 3.192100 44 1 0 -2.624493 4.573628 -1.115379 45 1 0 5.123585 -0.927157 2.292857 46 1 0 3.119891 -0.119795 -1.427995 47 1 0 7.254460 -0.205615 1.313681 48 1 0 5.270304 0.605571 -2.425598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464664 0.000000 3 F 8.795934 4.697033 0.000000 4 O 4.667777 4.289523 6.325619 0.000000 5 N 5.155458 3.662202 6.246165 2.952072 0.000000 6 N 2.575397 5.344244 8.759739 3.148429 4.816496 7 N 6.015735 4.800088 6.617162 2.800659 1.362723 8 N 7.243369 5.053040 6.483784 4.817197 2.198569 9 N 9.384944 12.881822 15.860081 9.581169 11.086619 10 C 3.911731 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742981 2.979327 6.412642 2.421524 1.458335 13 C 5.064797 2.381427 4.152763 2.433289 2.950689 14 C 3.921234 4.100485 6.411940 2.840095 5.066254 15 C 1.766878 4.157927 7.873353 3.048270 4.335816 16 C 5.268371 1.361863 3.602231 3.753440 3.517865 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279639 10.027243 4.437029 5.687671 19 C 6.571271 2.343342 2.353997 4.888437 4.561143 20 C 7.451016 4.123916 2.364062 4.155639 4.697867 21 C 6.043961 3.883906 6.166863 4.230324 1.347277 22 C 1.724226 6.037399 10.203293 5.190161 5.933428 23 C 7.536861 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658500 11.188648 5.227252 6.627014 25 C 7.159691 5.448324 6.712329 4.049934 2.100940 26 C 4.724293 8.747997 12.493954 6.595749 7.748992 27 C 4.999518 8.091586 11.136966 4.946136 6.706583 28 C 6.102061 10.025121 13.601979 7.517620 8.761899 29 C 6.319570 9.455887 12.361562 6.114788 7.851390 30 C 6.795394 10.350873 13.549030 7.317180 8.814279 31 C 8.222971 11.743080 14.811744 8.542290 10.048025 32 H 2.778382 2.340528 6.097905 3.316233 4.136837 33 H 3.340448 3.898118 7.469296 2.613112 2.077569 34 H 3.491867 2.317028 6.362021 3.368313 2.063738 35 H 4.398832 4.962072 6.965738 2.555562 5.233779 36 H 4.789471 3.909876 5.478206 3.129625 5.219503 37 H 3.803815 4.603995 7.097531 3.868478 5.975411 38 H 5.274137 4.630946 6.428480 0.978351 2.458150 39 H 6.526103 4.507133 4.507768 2.343240 3.881955 40 H 6.965666 2.577678 2.617282 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775227 5.489210 42 H 5.951598 3.511289 6.180285 4.903515 2.135793 43 H 2.456137 6.851320 11.163691 6.237883 6.767758 44 H 8.092323 6.451963 7.222647 4.647305 3.142548 45 H 4.453491 8.719511 12.727736 7.091657 7.993506 46 H 4.932861 7.479446 10.220387 4.023493 6.062976 47 H 6.798886 10.878914 14.592039 8.554359 9.661967 48 H 7.142470 9.934164 12.483289 6.266648 8.156101 6 7 8 9 10 6 N 0.000000 7 N 5.099340 0.000000 8 N 6.971776 2.262637 0.000000 9 N 7.635920 10.678468 12.654873 0.000000 10 C 3.247957 3.008606 4.535329 10.418229 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588869 2.448244 3.626091 10.448690 1.555467 13 C 4.697781 3.474643 4.469168 11.871872 1.542532 14 C 3.052591 5.432356 7.084938 10.151307 2.571763 15 C 1.299691 4.923499 6.532744 8.897989 2.578663 16 C 5.543269 4.368689 4.761996 12.968904 2.584914 17 C 5.535897 3.759287 4.790911 12.278054 2.560903 18 C 1.384990 6.020059 7.783186 6.883184 4.474631 19 C 6.878630 5.298500 5.325842 14.272931 3.879402 20 C 6.873461 4.793694 5.348127 13.637945 3.858760 21 C 6.066534 2.209487 1.327726 12.263771 3.632485 22 C 2.321180 6.534658 8.005073 7.793378 4.860005 23 C 7.429177 5.449840 5.576557 14.553549 4.346331 24 C 2.464024 6.716673 8.609397 5.409045 5.580455 25 C 6.409194 1.327040 1.358978 11.699472 4.164849 26 C 3.758097 7.887903 9.665419 4.843248 6.870449 27 C 2.842990 6.520876 8.595927 4.844602 5.642126 28 C 4.895538 8.738845 10.580891 3.518630 7.969987 29 C 4.231199 7.522452 9.609806 3.519435 6.934546 30 C 5.092196 8.581559 10.561739 2.596031 8.005104 31 C 6.489820 9.708124 11.691127 1.164392 9.323672 32 H 3.335462 5.006737 6.148052 10.969893 2.149554 33 H 2.960543 2.748154 4.170324 9.472030 2.167638 34 H 4.078273 3.319251 3.931870 11.139926 2.198877 35 H 2.833633 5.339210 7.229827 9.376918 2.852182 36 H 4.090127 5.569123 7.053743 11.120454 2.787201 37 H 3.282336 6.432987 8.041232 10.194934 3.518888 38 H 3.802461 1.946307 4.084370 9.738980 1.947701 39 H 5.318063 3.597332 5.010670 11.586596 2.724963 40 H 7.605235 6.133675 5.883575 15.106826 4.740374 41 H 7.619066 5.365857 5.930456 14.055133 4.728729 42 H 6.421026 3.239027 2.154770 12.877078 4.037739 43 H 3.364367 7.402755 8.757175 7.762403 5.882356 44 H 7.112653 2.106054 2.154269 11.849867 5.001584 45 H 4.121035 8.298514 9.917679 5.643106 7.162205 46 H 2.463228 5.791145 7.951942 5.661331 4.864672 47 H 5.861114 9.681899 11.444661 3.501361 8.947167 48 H 4.858518 7.658770 9.808022 3.502885 7.258728 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835619 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482280 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858043 5.851905 20 C 4.769524 4.824702 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673334 6.174964 5.473222 22 C 3.934270 4.639913 6.242755 4.770097 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961894 5.594834 7.086147 5.364437 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197205 6.731820 8.383698 6.645670 4.749417 27 C 5.243364 5.845803 7.101781 5.412950 4.136715 28 C 7.391017 7.857851 9.488610 7.725433 5.999045 29 C 6.608487 7.110687 8.372522 6.689733 5.525141 30 C 7.575308 8.030788 9.491208 7.751710 6.330981 31 C 8.952303 9.352379 10.791730 9.061529 7.744186 32 H 1.093126 2.830208 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592015 34 H 2.785292 1.089087 2.835828 4.261409 3.158291 35 H 2.175969 4.215134 3.563082 1.090653 2.763101 36 H 2.180679 4.266103 2.720015 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807100 3.775709 39 H 3.788292 3.891007 2.134816 3.679692 4.986201 40 H 5.162712 5.107688 3.433483 5.629081 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065217 42 H 5.136366 2.885005 3.972715 6.450854 5.660095 43 H 4.968137 5.525648 7.247295 5.806010 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022182 45 H 6.385048 6.908087 8.651351 6.952359 4.881161 46 H 4.591470 5.252220 6.259860 4.652684 3.729507 47 H 8.330031 8.757185 10.470860 8.700337 6.895239 48 H 7.068984 7.539992 8.619516 7.016900 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826827 4.349646 6.857176 4.593535 5.043083 22 C 6.702166 7.351729 1.374882 8.054159 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953252 7.850799 1.474325 9.308455 9.221834 25 C 4.973771 4.409985 7.280154 5.658561 5.154707 26 C 9.168409 9.211500 2.517448 10.537468 10.579237 27 C 8.155938 7.634381 2.491056 9.463065 9.009643 28 C 10.365673 10.207879 3.789901 11.728027 11.589438 29 C 9.478278 8.804254 3.773234 10.768994 10.170131 30 C 10.512636 10.033030 4.287176 11.841235 11.411459 31 C 11.859783 11.252338 5.718799 13.174428 12.621748 32 H 2.750578 3.872428 4.322352 3.983352 4.840798 33 H 4.150655 4.513131 3.653167 5.485929 5.770760 34 H 2.899852 4.131427 4.827200 4.176267 5.125599 35 H 4.570003 3.870644 4.129191 5.591727 5.020394 36 H 3.370739 3.037173 5.372283 4.156463 3.878120 37 H 4.549317 4.661484 4.313425 5.514129 5.606588 38 H 4.046933 2.924403 4.970570 5.107529 4.249263 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685665 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751441 4.831401 7.133469 4.443774 5.402233 43 H 7.623885 8.393375 2.219406 8.964102 9.644114 44 H 5.864282 4.969818 7.982841 6.449177 5.625117 45 H 9.291647 9.602208 2.749736 10.662346 10.943598 46 H 7.397418 6.678684 2.680244 8.660171 8.042524 47 H 11.295034 11.236195 4.663917 12.665870 12.616389 48 H 9.816143 8.884904 4.639969 11.053183 10.218699 21 22 23 24 25 21 C 0.000000 22 C 6.941029 0.000000 23 C 5.127442 8.898303 0.000000 24 C 7.831870 2.544718 9.851222 0.000000 25 C 2.098710 7.726651 5.712707 7.950127 0.000000 26 C 8.877365 3.035047 11.155364 1.407179 9.067072 27 C 7.983641 3.787111 9.814759 1.406611 7.744678 28 C 9.905189 4.421379 12.262670 2.432044 9.878513 29 C 9.109831 4.971309 11.051676 2.432480 8.675252 30 C 10.017407 5.234044 12.223272 2.813015 9.706062 31 C 11.237603 6.641964 13.496274 4.244653 10.773653 32 H 4.989370 4.227439 4.858749 5.705449 6.083958 33 H 3.205890 3.879174 6.150499 4.670246 3.884038 34 H 2.655524 4.673320 5.116016 6.082230 4.152586 35 H 6.453424 4.889920 5.752300 4.938893 6.580814 36 H 6.207595 5.794612 4.344631 6.429722 6.651586 37 H 7.054070 4.629493 5.958912 5.384579 7.646480 38 H 3.703683 5.725042 5.154989 5.651513 3.171807 39 H 4.722293 7.343363 3.376707 7.483800 4.337898 40 H 5.106832 8.548039 2.165198 10.017775 6.407171 41 H 5.822230 9.490693 2.146914 9.898906 5.618247 42 H 1.080729 7.011282 5.210924 8.224973 3.157562 43 H 7.688528 1.079842 9.871258 2.952123 8.542179 44 H 3.143500 8.543308 6.314984 8.510401 1.081165 45 H 9.038357 2.737173 11.397895 2.167683 9.455387 46 H 7.382274 4.053939 8.913781 2.150206 7.037972 47 H 10.756701 5.079450 13.251074 3.414182 10.789852 48 H 9.427373 5.912513 11.204328 3.414830 8.764800 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831109 6.160182 8.101422 7.542371 8.420074 33 H 5.752440 4.977067 6.852465 6.213645 7.058483 34 H 7.113335 6.536577 8.329989 7.841834 8.659555 35 H 6.280424 4.732783 7.225748 5.923596 7.079463 36 H 7.727645 6.404306 8.792503 7.650086 8.765713 37 H 6.549315 5.583784 7.653557 6.841930 7.788168 38 H 6.978514 5.299769 7.830137 6.372410 7.572445 39 H 8.874030 7.088172 9.762812 8.165559 9.453978 40 H 11.187716 10.281402 12.427268 11.614856 12.630784 41 H 11.281673 9.557155 12.219881 10.640722 11.934810 42 H 9.202788 8.538073 10.311415 9.720923 10.554560 43 H 2.924733 4.330839 4.263977 5.333241 5.312510 44 H 9.624399 8.154781 10.322465 8.961657 10.023663 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877352 2.147720 3.402622 47 H 2.148403 3.878615 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823188 0.000000 33 H 8.376004 3.257179 0.000000 34 H 10.020171 2.626130 1.778237 0.000000 35 H 8.324638 3.063787 4.287526 4.773462 0.000000 36 H 10.049479 2.500721 4.735947 4.551173 1.775448 37 H 9.102469 2.478697 4.868594 4.902409 1.773738 38 H 8.738253 4.050839 2.619380 3.475330 3.510715 39 H 10.604416 4.333884 4.555820 4.592605 3.574804 40 H 13.990820 4.506514 6.160347 4.656378 6.458390 41 H 13.082794 5.820442 6.625564 6.124856 5.583610 42 H 11.821319 4.953421 3.587922 2.556160 6.885653 43 H 6.649937 5.160487 4.728453 5.464097 5.942179 44 H 10.992502 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864723 5.945866 7.129138 6.746195 46 H 4.604349 5.594407 4.503754 6.038762 3.872127 47 H 2.681663 8.978654 7.733356 9.164338 8.245997 48 H 2.681907 8.069342 6.707986 8.365400 6.135991 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840558 0.000000 39 H 3.198048 4.738567 2.436000 0.000000 40 H 4.954905 6.154732 6.085187 4.956961 0.000000 41 H 4.550114 6.315903 4.796660 2.499768 4.304357 42 H 6.468379 7.229553 4.532102 5.381415 4.740962 43 H 6.825210 5.583028 6.725904 8.406347 9.389936 44 H 7.342495 8.396731 3.698593 4.733761 7.232937 45 H 8.038065 6.764072 7.501113 9.376234 11.223602 46 H 5.573665 4.967461 4.400217 6.075933 9.531348 47 H 9.778382 8.569227 8.856089 10.817937 13.326906 48 H 7.894638 7.251707 6.459095 8.140034 11.957300 41 42 43 44 45 41 H 0.000000 42 H 6.270699 0.000000 43 H 10.537407 7.687388 0.000000 44 H 5.903773 4.173447 9.360304 0.000000 45 H 11.717053 9.241571 2.260316 10.094921 0.000000 46 H 8.543141 8.000007 4.804361 7.424547 4.302484 47 H 13.268729 11.115693 4.710895 11.239893 2.453576 48 H 10.585828 10.127594 6.354855 8.932523 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691008 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6600701100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3136 326. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3157 594. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 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 0.000000626 -0.000002878 -0.000002066 2 9 0.000000408 -0.000002526 -0.000000659 3 9 -0.000000072 0.000000648 -0.000000123 4 8 -0.000000239 0.000001358 0.000000545 5 7 -0.000000147 -0.000001144 0.000002797 6 7 0.000000194 -0.000000074 -0.000001306 7 7 -0.000000482 0.000000219 0.000003617 8 7 -0.000000413 -0.000001302 0.000005000 9 7 -0.000000375 0.000003097 -0.000000056 10 6 0.000000009 -0.000000045 0.000000080 11 6 0.000000249 -0.000000449 -0.000001571 12 6 0.000000024 -0.000001360 0.000001269 13 6 -0.000000032 0.000000116 0.000000036 14 6 0.000000197 0.000000955 -0.000002711 15 6 0.000000275 -0.000000968 -0.000001587 16 6 0.000000184 -0.000001102 -0.000000332 17 6 -0.000000253 0.000001548 0.000000332 18 6 0.000000322 -0.000000888 -0.000001423 19 6 0.000000186 -0.000000967 -0.000000386 20 6 -0.000000247 0.000001756 0.000000294 21 6 -0.000000171 -0.000002050 0.000003715 22 6 0.000000537 -0.000002394 -0.000001894 23 6 -0.000000067 0.000000484 -0.000000081 24 6 0.000000124 -0.000000047 -0.000001172 25 6 -0.000000601 0.000000048 0.000004902 26 6 0.000000237 -0.000000775 -0.000001376 27 6 -0.000000098 0.000001512 -0.000000637 28 6 0.000000133 0.000000018 -0.000001057 29 6 -0.000000298 0.000002318 -0.000000375 30 6 -0.000000156 0.000001581 -0.000000579 31 6 -0.000000295 0.000002406 -0.000000275 32 1 0.000000426 -0.000001413 -0.000001993 33 1 0.000000022 -0.000001420 0.000001346 34 1 0.000000224 -0.000002507 0.000000884 35 1 0.000000027 0.000001942 -0.000002353 36 1 0.000000153 0.000001305 -0.000002762 37 1 0.000000381 0.000000625 -0.000003886 38 1 -0.000000386 0.000001383 0.000001690 39 1 -0.000000403 0.000002525 0.000000620 40 1 0.000000334 -0.000001953 -0.000000679 41 1 -0.000000439 0.000002863 0.000000540 42 1 0.000000012 -0.000003154 0.000003358 43 1 0.000000670 -0.000003276 -0.000002026 44 1 -0.000000808 0.000000908 0.000005798 45 1 0.000000469 -0.000001969 -0.000001736 46 1 -0.000000203 0.000002072 -0.000000501 47 1 0.000000220 -0.000000542 -0.000001237 48 1 -0.000000458 0.000003518 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005798 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000012 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= 4.27D-11 DEPred=-1.38D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 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 --- 0.00069 0.00240 0.00318 0.00355 0.00514 Eigenvalues --- 0.00733 0.00964 0.01360 0.01406 0.01473 Eigenvalues --- 0.01742 0.01793 0.01893 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02112 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02266 0.02397 Eigenvalues --- 0.02445 0.02593 0.02934 0.03765 0.04762 Eigenvalues --- 0.04870 0.04908 0.05358 0.05511 0.05622 Eigenvalues --- 0.05628 0.05809 0.05848 0.06470 0.07225 Eigenvalues --- 0.07896 0.08255 0.08321 0.09433 0.12704 Eigenvalues --- 0.14025 0.15098 0.15646 0.15981 0.15994 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16009 0.16078 0.16127 0.16351 0.17061 Eigenvalues --- 0.18057 0.18952 0.19682 0.20100 0.21979 Eigenvalues --- 0.22428 0.22701 0.23077 0.23936 0.24019 Eigenvalues --- 0.24201 0.24488 0.24852 0.24908 0.24999 Eigenvalues --- 0.25101 0.25469 0.25770 0.26017 0.26612 Eigenvalues --- 0.26825 0.27926 0.28541 0.29260 0.30270 Eigenvalues --- 0.31540 0.31808 0.34082 0.34308 0.34424 Eigenvalues --- 0.34539 0.34687 0.34739 0.34817 0.35067 Eigenvalues --- 0.35422 0.35449 0.35457 0.35533 0.35538 Eigenvalues --- 0.35630 0.35670 0.35700 0.35923 0.36091 Eigenvalues --- 0.36485 0.40722 0.41160 0.41233 0.41913 Eigenvalues --- 0.41954 0.42955 0.44146 0.44253 0.45000 Eigenvalues --- 0.45653 0.46151 0.46401 0.46847 0.47117 Eigenvalues --- 0.47171 0.48021 0.48413 0.49459 0.50487 Eigenvalues --- 0.51213 0.53107 0.53720 0.54892 0.59279 Eigenvalues --- 0.63114 0.64062 1.25464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.19673834D-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: 0.66099 0.33901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 -0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 -0.00000 0.00000 0.00000 2.54908 R5 2.67485 0.00000 -0.00000 0.00000 0.00000 2.67485 R6 1.84882 -0.00000 -0.00000 0.00000 0.00000 1.84882 R7 2.57517 -0.00000 -0.00000 0.00000 -0.00000 2.57517 R8 2.75585 -0.00000 -0.00000 0.00000 -0.00000 2.75585 R9 2.54598 0.00000 0.00000 -0.00000 0.00000 2.54598 R10 2.45606 0.00000 0.00000 -0.00000 0.00000 2.45606 R11 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 -0.00000 0.00000 0.00000 2.50904 R14 2.56810 -0.00000 0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 0.00000 0.00000 -0.00000 0.00000 2.20038 R16 2.97120 0.00000 0.00000 -0.00000 -0.00000 2.97120 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 2.90995 -0.00000 -0.00000 0.00000 0.00000 2.90995 R20 2.85830 -0.00000 -0.00000 0.00000 -0.00000 2.85830 R21 2.06571 -0.00000 -0.00000 0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 0.00000 -0.00000 0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 -0.00000 0.00000 0.00000 2.64270 R25 2.64666 -0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 0.00000 0.00000 -0.00000 0.00000 2.06104 R27 2.06479 0.00000 -0.00000 0.00000 0.00000 2.06479 R28 2.06597 0.00000 -0.00000 0.00000 0.00000 2.06597 R29 2.62240 -0.00000 -0.00000 0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 -0.00000 0.00000 -0.00000 2.63598 R31 2.04672 -0.00000 -0.00000 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D97 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D98 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D101 -3.13852 -0.00000 0.00000 -0.00000 0.00000 -3.13851 D102 0.00761 0.00000 0.00000 -0.00000 0.00000 0.00761 D103 0.00247 -0.00000 0.00000 -0.00000 0.00000 0.00247 D104 -3.13459 0.00000 0.00000 -0.00000 0.00000 -3.13459 D105 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D106 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D107 -0.00188 -0.00000 -0.00000 0.00000 -0.00000 -0.00188 D108 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D109 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D110 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D111 3.13572 0.00000 -0.00000 0.00000 -0.00000 3.13572 D112 -0.00366 -0.00000 -0.00000 0.00000 -0.00000 -0.00366 D113 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D114 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D116 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D119 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D120 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D121 0.00084 -0.00000 0.00000 -0.00000 0.00000 0.00084 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.009183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762183 -1.783533 2.572794 2 9 0 -3.576469 -1.129704 1.747058 3 9 0 -7.050840 -1.125939 -1.413773 4 8 0 -0.882216 0.268563 -1.283759 5 7 0 -2.117476 2.064329 0.707241 6 7 0 1.550360 -1.022608 0.242035 7 7 0 -1.795740 2.769050 -0.413859 8 7 0 -3.443666 3.817752 0.728110 9 7 0 8.663256 1.007588 -1.653297 10 6 0 -1.572422 -0.219492 -0.148427 11 6 0 -0.893762 -1.578008 0.258957 12 6 0 -1.438355 0.809800 1.010048 13 6 0 -3.058139 -0.467459 -0.480936 14 6 0 -0.817301 -2.549122 -0.933654 15 6 0 0.478715 -1.404451 0.870501 16 6 0 -3.987074 -0.905981 0.467988 17 6 0 -3.548085 -0.264561 -1.777214 18 6 0 2.664475 -0.994272 1.064314 19 6 0 -5.327155 -1.134706 0.189391 20 6 0 -4.885618 -0.480236 -2.109236 21 6 0 -3.100474 2.706256 1.368151 22 6 0 2.424364 -1.375902 2.363161 23 6 0 -5.753088 -0.911891 -1.114451 24 6 0 3.959094 -0.571841 0.499381 25 6 0 -2.622197 3.805618 -0.354417 26 6 0 5.141419 -0.590378 1.262216 27 6 0 4.026991 -0.135943 -0.836260 28 6 0 6.350597 -0.185709 0.714911 29 6 0 5.231557 0.270673 -1.394812 30 6 0 6.404918 0.249308 -0.621650 31 6 0 7.650252 0.667356 -1.190832 32 1 0 -1.534554 -2.018721 1.027125 33 1 0 -0.379191 1.023453 1.166845 34 1 0 -1.867222 0.423454 1.933585 35 1 0 -0.166815 -2.147263 -1.711407 36 1 0 -1.809840 -2.719517 -1.357557 37 1 0 -0.415216 -3.511153 -0.604951 38 1 0 -1.068596 1.226569 -1.352008 39 1 0 -2.850941 0.064381 -2.538034 40 1 0 -6.007390 -1.472747 0.961327 41 1 0 -5.252356 -0.319714 -3.116408 42 1 0 -3.521782 2.338464 2.292922 43 1 0 3.113647 -1.437579 3.192102 44 1 0 -2.624491 4.573626 -1.115388 45 1 0 5.123593 -0.927194 2.292846 46 1 0 3.119883 -0.119760 -1.427983 47 1 0 7.254466 -0.205649 1.313670 48 1 0 5.270295 0.605608 -2.425586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464665 0.000000 3 F 8.795935 4.697033 0.000000 4 O 4.667778 4.289523 6.325619 0.000000 5 N 5.155460 3.662202 6.246166 2.952072 0.000000 6 N 2.575397 5.344245 8.759739 3.148428 4.816495 7 N 6.015736 4.800088 6.617162 2.800659 1.362723 8 N 7.243370 5.053040 6.483784 4.817197 2.198569 9 N 9.384944 12.881821 15.860080 9.581167 11.086615 10 C 3.911732 2.904748 5.695245 1.415472 2.499018 11 C 2.852759 3.100378 6.396249 2.406228 3.868469 12 C 3.742982 2.979328 6.412642 2.421524 1.458335 13 C 5.064797 2.381427 4.152763 2.433289 2.950689 14 C 3.921234 4.100485 6.411940 2.840095 5.066254 15 C 1.766878 4.157928 7.873352 3.048270 4.335816 16 C 5.268372 1.361863 3.602231 3.753440 3.517865 17 C 6.309378 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279640 10.027243 4.437028 5.687671 19 C 6.571272 2.343342 2.353997 4.888436 4.561143 20 C 7.451016 4.123916 2.364062 4.155639 4.697868 21 C 6.043963 3.883906 6.166863 4.230324 1.347277 22 C 1.724226 6.037400 10.203294 5.190161 5.933429 23 C 7.536862 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658500 11.188647 5.227251 6.627013 25 C 7.159692 5.448324 6.712329 4.049934 2.100940 26 C 4.724293 8.748001 12.493955 6.595752 7.749001 27 C 4.999518 8.091583 11.136964 4.946130 6.706569 28 C 6.102061 10.025124 13.601979 7.517622 8.761906 29 C 6.319570 9.455883 12.361559 6.114782 7.851377 30 C 6.795394 10.350872 13.549029 7.317178 8.814276 31 C 8.222970 11.743079 14.811743 8.542288 10.048022 32 H 2.778382 2.340528 6.097905 3.316233 4.136837 33 H 3.340449 3.898118 7.469296 2.613112 2.077569 34 H 3.491869 2.317028 6.362021 3.368313 2.063738 35 H 4.398831 4.962072 6.965737 2.555562 5.233779 36 H 4.789471 3.909876 5.478205 3.129625 5.219504 37 H 3.803814 4.603995 7.097531 3.868478 5.975411 38 H 5.274138 4.630946 6.428479 0.978351 2.458149 39 H 6.526103 4.507133 4.507768 2.343240 3.881955 40 H 6.965668 2.577678 2.617282 5.860032 5.263734 41 H 8.407406 5.207494 2.604517 4.775227 5.489210 42 H 5.951600 3.511288 6.180285 4.903514 2.135793 43 H 2.456138 6.851321 11.163691 6.237883 6.767758 44 H 8.092324 6.451964 7.222648 4.647304 3.142548 45 H 4.453491 8.719517 12.727739 7.091663 7.993524 46 H 4.932860 7.479440 10.220382 4.023481 6.062950 47 H 6.798886 10.878919 14.592041 8.554363 9.661980 48 H 7.142470 9.934159 12.483284 6.266639 8.156080 6 7 8 9 10 6 N 0.000000 7 N 5.099339 0.000000 8 N 6.971775 2.262637 0.000000 9 N 7.635920 10.678463 12.654868 0.000000 10 C 3.247957 3.008606 4.535329 10.418227 0.000000 11 C 2.506489 4.490341 5.986346 10.083582 1.572294 12 C 3.588869 2.448244 3.626092 10.448687 1.555467 13 C 4.697781 3.474643 4.469168 11.871870 1.542532 14 C 3.052591 5.432356 7.084938 10.151308 2.571763 15 C 1.299691 4.923499 6.532745 8.897988 2.578663 16 C 5.543269 4.368690 4.761996 12.968903 2.584914 17 C 5.535896 3.759287 4.790911 12.278052 2.560903 18 C 1.384990 6.020059 7.783187 6.883184 4.474631 19 C 6.878630 5.298501 5.325842 14.272930 3.879402 20 C 6.873461 4.793694 5.348127 13.637943 3.858760 21 C 6.066533 2.209487 1.327726 12.263767 3.632485 22 C 2.321180 6.534658 8.005074 7.793378 4.860006 23 C 7.429177 5.449840 5.576557 14.553547 4.346331 24 C 2.464024 6.716672 8.609396 5.409044 5.580454 25 C 6.409193 1.327040 1.358978 11.699466 4.164849 26 C 3.758096 7.887912 9.665431 4.843248 6.870453 27 C 2.842991 6.520860 8.595910 4.844602 5.642120 28 C 4.895537 8.738853 10.580901 3.518630 7.969989 29 C 4.231200 7.522437 9.609789 3.519435 6.934541 30 C 5.092195 8.581555 10.561735 2.596031 8.005103 31 C 6.489820 9.708120 11.691123 1.164392 9.323670 32 H 3.335462 5.006737 6.148052 10.969893 2.149554 33 H 2.960542 2.748153 4.170324 9.472027 2.167638 34 H 4.078273 3.319251 3.931870 11.139924 2.198877 35 H 2.833633 5.339210 7.229827 9.376919 2.852181 36 H 4.090127 5.569124 7.053743 11.120455 2.787201 37 H 3.282336 6.432987 8.041232 10.194936 3.518888 38 H 3.802460 1.946307 4.084370 9.738977 1.947701 39 H 5.318062 3.597333 5.010670 11.586593 2.724962 40 H 7.605234 6.133675 5.883575 15.106825 4.740374 41 H 7.619065 5.365858 5.930456 14.055131 4.728729 42 H 6.421026 3.239027 2.154770 12.877074 4.037738 43 H 3.364367 7.402755 8.757175 7.762403 5.882356 44 H 7.112652 2.106054 2.154269 11.849861 5.001584 45 H 4.121033 8.298533 9.917703 5.643106 7.162211 46 H 2.463229 5.791116 7.951913 5.661330 4.864662 47 H 5.861113 9.681913 11.444678 3.501361 8.947171 48 H 4.858518 7.658745 9.807996 3.502885 7.258720 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932155 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835619 4.511514 17 C 3.593962 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482280 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858043 5.851906 20 C 4.769524 4.824702 2.447694 4.713118 6.205568 21 C 4.945180 2.547042 3.673334 6.174964 5.473222 22 C 3.934270 4.639914 6.242755 4.770097 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961893 5.594834 7.086147 5.364437 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197204 6.731828 8.383700 6.645665 4.749416 27 C 5.243364 5.845792 7.101777 5.412956 4.136715 28 C 7.391017 7.857857 9.488612 7.725429 5.999045 29 C 6.608487 7.110677 8.372518 6.689738 5.525141 30 C 7.575308 8.030786 9.491207 7.751710 6.330980 31 C 8.952303 9.352376 10.791728 9.061530 7.744186 32 H 1.093126 2.830208 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592015 34 H 2.785292 1.089087 2.835828 4.261409 3.158292 35 H 2.175969 4.215133 3.563082 1.090653 2.763101 36 H 2.180679 4.266103 2.720015 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807100 3.775709 39 H 3.788292 3.891007 2.134816 3.679692 4.986200 40 H 5.162712 5.107688 3.433483 5.629081 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065216 42 H 5.136366 2.885005 3.972715 6.450854 5.660095 43 H 4.968137 5.525649 7.247295 5.806010 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022182 45 H 6.385046 6.908102 8.651355 6.952350 4.881160 46 H 4.591471 5.252201 6.259853 4.652697 3.729508 47 H 8.330030 8.757195 10.470863 8.700331 6.895239 48 H 7.068985 7.539977 8.619510 7.016909 6.153354 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826827 4.349646 6.857176 4.593535 5.043082 22 C 6.702167 7.351729 1.374882 8.054160 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953252 7.850799 1.474325 9.308454 9.221833 25 C 4.973771 4.409986 7.280154 5.658562 5.154707 26 C 9.168412 9.211501 2.517448 10.537470 10.579238 27 C 8.155934 7.634377 2.491056 9.463062 9.009640 28 C 10.365674 10.207880 3.789901 11.728029 11.589438 29 C 9.478274 8.804250 3.773234 10.768991 10.170127 30 C 10.512635 10.033029 4.287176 11.841234 11.411457 31 C 11.859782 11.252336 5.718799 13.174427 12.621746 32 H 2.750578 3.872428 4.322352 3.983353 4.840798 33 H 4.150655 4.513131 3.653167 5.485929 5.770760 34 H 2.899852 4.131427 4.827200 4.176267 5.125599 35 H 4.570003 3.870644 4.129191 5.591727 5.020393 36 H 3.370738 3.037173 5.372283 4.156462 3.878120 37 H 4.549317 4.661483 4.313425 5.514129 5.606588 38 H 4.046933 2.924403 4.970570 5.107529 4.249262 39 H 3.356869 1.083079 6.672142 3.874054 2.149508 40 H 2.155524 3.873951 8.685666 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751440 4.831401 7.133470 4.443773 5.402232 43 H 7.623886 8.393375 2.219406 8.964103 9.644114 44 H 5.864282 4.969818 7.982841 6.449178 5.625118 45 H 9.291652 9.602211 2.749736 10.662350 10.943600 46 H 7.397411 6.678677 2.680244 8.660166 8.042518 47 H 11.295037 11.236198 4.663917 12.665873 12.616391 48 H 9.816137 8.884898 4.639969 11.053178 10.218694 21 22 23 24 25 21 C 0.000000 22 C 6.941030 0.000000 23 C 5.127442 8.898304 0.000000 24 C 7.831870 2.544717 9.851222 0.000000 25 C 2.098710 7.726652 5.712707 7.950126 0.000000 26 C 8.877376 3.035048 11.155366 1.407179 9.067083 27 C 7.983626 3.787111 9.814756 1.406611 7.744661 28 C 9.905198 4.421380 12.262671 2.432044 9.878522 29 C 9.109817 4.971308 11.051673 2.432480 8.675235 30 C 10.017404 5.234044 12.223271 2.813015 9.706058 31 C 11.237599 6.641964 13.496273 4.244653 10.773648 32 H 4.989370 4.227439 4.858750 5.705449 6.083958 33 H 3.205890 3.879175 6.150499 4.670245 3.884038 34 H 2.655524 4.673321 5.116016 6.082229 4.152586 35 H 6.453423 4.889919 5.752299 4.938893 6.580814 36 H 6.207595 5.794612 4.344631 6.429722 6.651586 37 H 7.054070 4.629492 5.958911 5.384579 7.646480 38 H 3.703683 5.725042 5.154989 5.651512 3.171807 39 H 4.722293 7.343363 3.376707 7.483799 4.337898 40 H 5.106831 8.548040 2.165198 10.017775 6.407172 41 H 5.822230 9.490693 2.146914 9.898905 5.618247 42 H 1.080729 7.011284 5.210924 8.224973 3.157562 43 H 7.688529 1.079842 9.871258 2.952123 8.542179 44 H 3.143500 8.543309 6.314984 8.510399 1.081165 45 H 9.038379 2.737173 11.397898 2.167683 9.455409 46 H 7.382248 4.053938 8.913776 2.150206 7.037941 47 H 10.756716 5.079450 13.251076 3.414182 10.789868 48 H 9.427350 5.912512 11.204323 3.414830 8.764772 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831109 6.160183 8.101421 7.542371 8.420074 33 H 5.752449 4.977054 6.852472 6.213634 7.058481 34 H 7.113342 6.536568 8.329994 7.841826 8.659553 35 H 6.280419 4.732790 7.225744 5.923602 7.079463 36 H 7.727641 6.404311 8.792499 7.650091 8.765713 37 H 6.549307 5.583794 7.653551 6.841939 7.788169 38 H 6.978520 5.299759 7.830141 6.372401 7.572442 39 H 8.874031 7.088168 9.762813 8.165555 9.453976 40 H 11.187718 10.281399 12.427270 11.614853 12.630783 41 H 11.281674 9.557151 12.219881 10.640718 11.934809 42 H 9.202800 8.538059 10.311423 9.720910 10.554558 43 H 2.924734 4.330838 4.263977 5.333240 5.312510 44 H 9.624411 8.154763 10.322474 8.961638 10.023659 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877352 2.147720 3.402622 47 H 2.148403 3.878615 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823188 0.000000 33 H 8.376002 3.257179 0.000000 34 H 10.020169 2.626130 1.778237 0.000000 35 H 8.324639 3.063787 4.287526 4.773462 0.000000 36 H 10.049480 2.500721 4.735947 4.551173 1.775448 37 H 9.102471 2.478697 4.868594 4.902409 1.773738 38 H 8.738250 4.050839 2.619380 3.475330 3.510714 39 H 10.604414 4.333884 4.555820 4.592605 3.574803 40 H 13.990819 4.506515 6.160347 4.656378 6.458389 41 H 13.082792 5.820442 6.625564 6.124856 5.583609 42 H 11.821316 4.953421 3.587922 2.556160 6.885652 43 H 6.649936 5.160487 4.728453 5.464098 5.942179 44 H 10.992497 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864721 5.945883 7.129152 6.746186 46 H 4.604349 5.594408 4.503731 6.038745 3.872142 47 H 2.681663 8.978653 7.733367 9.164347 8.245991 48 H 2.681907 8.069343 6.707969 8.365387 6.136001 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840558 0.000000 39 H 3.198048 4.738567 2.435999 0.000000 40 H 4.954905 6.154732 6.085187 4.956961 0.000000 41 H 4.550113 6.315903 4.796660 2.499768 4.304357 42 H 6.468379 7.229553 4.532102 5.381415 4.740962 43 H 6.825210 5.583027 6.725904 8.406347 9.389937 44 H 7.342495 8.396731 3.698593 4.733761 7.232937 45 H 8.038056 6.764057 7.501123 9.376237 11.223606 46 H 5.573676 4.967480 4.400197 6.075925 9.531343 47 H 9.778376 8.569217 8.856097 10.817939 13.326909 48 H 7.894647 7.251722 6.459079 8.140028 11.957295 41 42 43 44 45 41 H 0.000000 42 H 6.270698 0.000000 43 H 10.537407 7.687389 0.000000 44 H 5.903774 4.173447 9.360304 0.000000 45 H 11.717055 9.241592 2.260318 10.094943 0.000000 46 H 8.543135 7.999983 4.804360 7.424515 4.302484 47 H 13.268731 11.115709 4.710896 11.239910 2.453576 48 H 10.585823 10.127573 6.354853 8.932493 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589589 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6601429745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3138 1675. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2416 905. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000002881 -0.000002074 2 9 0.000000417 -0.000002525 -0.000000659 3 9 -0.000000068 0.000000650 -0.000000122 4 8 -0.000000236 0.000001360 0.000000554 5 7 -0.000000165 -0.000001119 0.000002791 6 7 0.000000159 -0.000000083 -0.000001319 7 7 -0.000000460 0.000000207 0.000003596 8 7 -0.000000415 -0.000001322 0.000005027 9 7 -0.000000359 0.000003101 -0.000000064 10 6 -0.000000004 -0.000000064 0.000000084 11 6 0.000000250 -0.000000437 -0.000001574 12 6 0.000000023 -0.000001380 0.000001266 13 6 -0.000000022 0.000000121 0.000000038 14 6 0.000000194 0.000000952 -0.000002709 15 6 0.000000305 -0.000000955 -0.000001583 16 6 0.000000187 -0.000001104 -0.000000332 17 6 -0.000000247 0.000001551 0.000000339 18 6 0.000000288 -0.000000878 -0.000001431 19 6 0.000000175 -0.000000966 -0.000000398 20 6 -0.000000262 0.000001752 0.000000297 21 6 -0.000000186 -0.000002033 0.000003722 22 6 0.000000537 -0.000002415 -0.000001855 23 6 -0.000000061 0.000000482 -0.000000074 24 6 0.000000135 -0.000000048 -0.000001157 25 6 -0.000000598 0.000000035 0.000004908 26 6 0.000000288 -0.000000762 -0.000001356 27 6 -0.000000096 0.000001516 -0.000000686 28 6 0.000000136 0.000000065 -0.000001153 29 6 -0.000000192 0.000002311 -0.000000336 30 6 -0.000000097 0.000001597 -0.000000593 31 6 -0.000000445 0.000002356 -0.000000208 32 1 0.000000421 -0.000001413 -0.000001994 33 1 0.000000023 -0.000001417 0.000001346 34 1 0.000000223 -0.000002508 0.000000884 35 1 0.000000026 0.000001941 -0.000002351 36 1 0.000000155 0.000001304 -0.000002763 37 1 0.000000380 0.000000627 -0.000003888 38 1 -0.000000380 0.000001400 0.000001685 39 1 -0.000000408 0.000002524 0.000000617 40 1 0.000000337 -0.000001953 -0.000000682 41 1 -0.000000439 0.000002866 0.000000536 42 1 0.000000017 -0.000003150 0.000003347 43 1 0.000000673 -0.000003280 -0.000002021 44 1 -0.000000808 0.000000912 0.000005794 45 1 0.000000458 -0.000001953 -0.000001728 46 1 -0.000000217 0.000002052 -0.000000507 47 1 0.000000196 -0.000000529 -0.000001229 48 1 -0.000000470 0.000003496 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005794 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000016 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= -6.50D-11 DEPred=-3.01D-12 R= 2.16D+01 Trust test= 2.16D+01 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 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 --- 0.00072 0.00239 0.00314 0.00337 0.00522 Eigenvalues --- 0.00730 0.00964 0.01354 0.01398 0.01472 Eigenvalues --- 0.01742 0.01780 0.01883 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02111 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02268 0.02396 Eigenvalues --- 0.02445 0.02599 0.02939 0.03768 0.04767 Eigenvalues --- 0.04887 0.04972 0.05359 0.05512 0.05623 Eigenvalues --- 0.05637 0.05810 0.05847 0.06479 0.07251 Eigenvalues --- 0.07889 0.08241 0.08323 0.09433 0.12712 Eigenvalues --- 0.14055 0.15093 0.15643 0.15984 0.15992 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16009 0.16076 0.16132 0.16367 0.17025 Eigenvalues --- 0.18057 0.18956 0.19783 0.20182 0.21984 Eigenvalues --- 0.22429 0.22718 0.23067 0.23932 0.24026 Eigenvalues --- 0.24193 0.24472 0.24845 0.24908 0.25001 Eigenvalues --- 0.25101 0.25469 0.25767 0.26044 0.26561 Eigenvalues --- 0.26836 0.27949 0.28531 0.29197 0.30309 Eigenvalues --- 0.31554 0.31820 0.33728 0.34324 0.34425 Eigenvalues --- 0.34539 0.34681 0.34697 0.34819 0.35089 Eigenvalues --- 0.35394 0.35443 0.35457 0.35504 0.35534 Eigenvalues --- 0.35626 0.35666 0.35692 0.35924 0.36085 Eigenvalues --- 0.36250 0.40780 0.41161 0.41384 0.41930 Eigenvalues --- 0.41944 0.42962 0.44174 0.44296 0.44947 Eigenvalues --- 0.45653 0.46148 0.46381 0.46861 0.47114 Eigenvalues --- 0.47162 0.48004 0.48427 0.49473 0.50498 Eigenvalues --- 0.51233 0.53129 0.53715 0.54945 0.59193 Eigenvalues --- 0.63108 0.63648 1.25457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.75475159D-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= 7.21194926D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 0.00000 0.00000 0.00000 3.33892 R2 3.25831 -0.00000 0.00000 -0.00000 -0.00000 3.25831 R3 2.57355 -0.00000 0.00000 0.00000 0.00000 2.57355 R4 2.54908 -0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 0.00000 0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 -0.00000 0.00000 -0.00000 -0.00000 1.84882 R7 2.57517 -0.00000 0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 -0.00000 0.00000 0.00000 0.00000 2.75585 R9 2.54598 0.00000 0.00000 -0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 0.00000 0.00000 0.00000 0.00000 2.50904 R14 2.56810 -0.00000 0.00000 0.00000 0.00000 2.56810 R15 2.20038 0.00000 0.00000 -0.00000 -0.00000 2.20038 R16 2.97120 -0.00000 0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 -0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06323 -0.00000 0.00000 0.00000 0.00000 2.06323 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 0.00000 0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R28 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R29 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 -0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 0.00000 0.00000 2.59815 R33 2.78607 0.00000 0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 0.00000 0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 0.00000 0.00000 2.65918 R41 2.65811 0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R45 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R51 2.70540 -0.00000 0.00000 -0.00000 -0.00000 2.70540 A1 1.55760 0.00000 0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A3 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A4 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A5 2.27547 -0.00000 0.00000 0.00000 0.00000 2.27547 A6 1.96297 -0.00000 0.00000 0.00000 0.00000 1.96297 A7 1.79267 0.00000 0.00000 0.00000 0.00000 1.79267 A8 1.79289 0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 0.00000 0.00000 -0.00000 -0.00000 1.87053 A10 1.90412 0.00000 0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 -0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 -0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90996 0.00000 0.00000 0.00000 0.00000 1.90996 A14 1.92830 0.00000 0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 0.00000 0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85189 A18 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A20 1.86926 0.00000 0.00000 -0.00000 -0.00000 1.86926 A21 1.95462 0.00000 0.00000 -0.00000 -0.00000 1.95462 A22 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 -0.00000 0.00000 0.00000 0.00000 1.87325 A24 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94216 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.14591 -0.00000 0.00000 -0.00000 -0.00000 2.14591 A28 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A29 2.02760 0.00000 0.00000 -0.00000 -0.00000 2.02760 A30 1.92788 -0.00000 0.00000 0.00000 0.00000 1.92788 A31 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A32 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A33 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A34 1.89577 -0.00000 0.00000 -0.00000 -0.00000 1.89577 A35 1.88968 -0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 -0.00000 0.00000 -0.00000 -0.00000 1.97863 A37 2.10655 0.00000 0.00000 -0.00000 -0.00000 2.10655 A38 2.19739 -0.00000 0.00000 0.00000 0.00000 2.19739 A39 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 A41 2.16146 0.00000 0.00000 0.00000 0.00000 2.16146 A42 2.13334 -0.00000 0.00000 -0.00000 -0.00000 2.13334 A43 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 A44 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A45 1.99842 0.00000 0.00000 -0.00000 -0.00000 1.99842 A46 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A47 2.20791 0.00000 0.00000 0.00000 0.00000 2.20791 A48 2.04646 -0.00000 0.00000 -0.00000 -0.00000 2.04646 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A52 2.12087 -0.00000 0.00000 -0.00000 -0.00000 2.12087 A53 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A54 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21008 0.00000 0.00000 0.00000 0.00000 2.21008 A57 1.92713 -0.00000 0.00000 0.00000 0.00000 1.92713 A58 2.10425 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09227 A78 2.09268 0.00000 0.00000 0.00000 0.00000 2.09268 A79 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A80 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A81 2.08888 0.00000 0.00000 -0.00000 -0.00000 2.08887 A82 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A83 2.09798 -0.00000 0.00000 0.00000 0.00000 2.09798 A84 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 A85 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D1 0.00659 0.00000 0.00000 -0.00000 -0.00000 0.00659 D2 3.11279 0.00000 0.00000 0.00000 0.00000 3.11279 D3 -0.00344 -0.00000 0.00000 0.00000 0.00000 -0.00344 D4 3.13580 -0.00000 0.00000 0.00001 0.00001 3.13581 D5 -2.79685 0.00000 0.00000 0.00000 0.00000 -2.79684 D6 -0.71929 -0.00000 0.00000 0.00000 0.00000 -0.71929 D7 1.40535 -0.00000 0.00000 0.00000 0.00000 1.40535 D8 3.12205 0.00000 0.00000 -0.00000 -0.00000 3.12204 D9 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D10 -0.98903 -0.00000 0.00000 0.00000 0.00000 -0.98903 D11 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0.00000 3.13913 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D124 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.170491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762181 -1.783529 2.572787 2 9 0 -3.576467 -1.129724 1.747049 3 9 0 -7.050838 -1.125930 -1.413782 4 8 0 -0.882215 0.268580 -1.283751 5 7 0 -2.117482 2.064324 0.707263 6 7 0 1.550363 -1.022608 0.242028 7 7 0 -1.795746 2.769056 -0.413832 8 7 0 -3.443680 3.817741 0.728139 9 7 0 8.663265 1.007560 -1.653307 10 6 0 -1.572422 -0.219487 -0.148425 11 6 0 -0.893760 -1.578006 0.258948 12 6 0 -1.438358 0.809794 1.010060 13 6 0 -3.058138 -0.467454 -0.480937 14 6 0 -0.817300 -2.549110 -0.933672 15 6 0 0.478717 -1.404452 0.870492 16 6 0 -3.987072 -0.905987 0.467981 17 6 0 -3.548084 -0.264541 -1.777213 18 6 0 2.664476 -0.994270 1.064309 19 6 0 -5.327152 -1.134712 0.189382 20 6 0 -4.885617 -0.480215 -2.109237 21 6 0 -3.100486 2.706241 1.368173 22 6 0 2.424362 -1.375900 2.363156 23 6 0 -5.753086 -0.911884 -1.114458 24 6 0 3.959096 -0.571842 0.499377 25 6 0 -2.622207 3.805619 -0.354385 26 6 0 5.141405 -0.590300 1.262238 27 6 0 4.027011 -0.136026 -0.836290 28 6 0 6.350586 -0.185638 0.714931 29 6 0 5.231578 0.270582 -1.394844 30 6 0 6.404924 0.249293 -0.621656 31 6 0 7.650260 0.667333 -1.190840 32 1 0 -1.534551 -2.018727 1.027112 33 1 0 -0.379195 1.023448 1.166859 34 1 0 -1.867226 0.423440 1.933593 35 1 0 -0.166815 -2.147243 -1.711423 36 1 0 -1.809838 -2.719502 -1.357576 37 1 0 -0.415213 -3.511143 -0.604978 38 1 0 -1.068595 1.226586 -1.351990 39 1 0 -2.850942 0.064410 -2.538031 40 1 0 -6.007386 -1.472763 0.961314 41 1 0 -5.252355 -0.319683 -3.116408 42 1 0 -3.521796 2.338440 2.292940 43 1 0 3.113644 -1.437583 3.192098 44 1 0 -2.624502 4.573634 -1.115349 45 1 0 5.123566 -0.927042 2.292891 46 1 0 3.119915 -0.119902 -1.428033 47 1 0 7.254442 -0.205516 1.313711 48 1 0 5.270329 0.605451 -2.425638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464657 0.000000 3 F 8.795932 4.697033 0.000000 4 O 4.667770 4.289521 6.325620 0.000000 5 N 5.155445 3.662204 6.246163 2.952070 0.000000 6 N 2.575397 5.344244 8.759739 3.148429 4.816501 7 N 6.015722 4.800089 6.617160 2.800657 1.362723 8 N 7.243357 5.053040 6.483772 4.817193 2.198569 9 N 9.384945 12.881826 15.860082 9.581172 11.086638 10 C 3.911725 2.904746 5.695244 1.415472 2.499017 11 C 2.852759 3.100374 6.396249 2.406228 3.868469 12 C 3.742968 2.979327 6.412641 2.421523 1.458335 13 C 5.064792 2.381426 4.152763 2.433289 2.950687 14 C 3.921240 4.100479 6.411937 2.840096 5.066253 15 C 1.766878 4.157925 7.873352 3.048268 4.335816 16 C 5.268367 1.361863 3.602231 3.753440 3.517865 17 C 6.309374 3.629018 3.625377 2.763074 3.693624 18 C 2.552874 6.279638 10.027243 4.437026 5.687671 19 C 6.571268 2.343342 2.353997 4.888437 4.561142 20 C 7.451013 4.123916 2.364062 4.155640 4.697864 21 C 6.043949 3.883906 6.166854 4.230321 1.347277 22 C 1.724226 6.037395 10.203292 5.190154 5.933420 23 C 7.536859 3.601853 1.348915 5.014732 5.039256 24 C 3.998435 7.658500 11.188648 5.227251 6.627020 25 C 7.159678 5.448325 6.712323 4.049931 2.100940 26 C 4.724293 8.747989 12.493949 6.595736 7.748966 27 C 4.999519 8.091597 11.136971 4.946153 6.706630 28 C 6.102062 10.025115 13.601975 7.517610 8.761881 29 C 6.319571 9.455898 12.361567 6.114803 7.851436 30 C 6.795395 10.350876 13.549031 7.317182 8.814294 31 C 8.222972 11.743083 14.811745 8.542293 10.048043 32 H 2.778382 2.340524 6.097907 3.316233 4.136837 33 H 3.340433 3.898117 7.469294 2.613110 2.077569 34 H 3.491856 2.317028 6.362020 3.368313 2.063739 35 H 4.398838 4.962066 6.965733 2.555563 5.233779 36 H 4.789476 3.909868 5.478202 3.129628 5.219502 37 H 3.803826 4.603989 7.097529 3.868479 5.975411 38 H 5.274127 4.630946 6.428482 0.978351 2.458148 39 H 6.526101 4.507134 4.507768 2.343243 3.881952 40 H 6.965663 2.577678 2.617282 5.860032 5.263733 41 H 8.407403 5.207493 2.604517 4.775229 5.489206 42 H 5.951588 3.511288 6.180274 4.903511 2.135793 43 H 2.456136 6.851316 11.163689 6.237877 6.767750 44 H 8.092310 6.451965 7.222641 4.647302 3.142549 45 H 4.453493 8.719495 12.727729 7.091636 7.993452 46 H 4.932861 7.479466 10.220396 4.023528 6.063057 47 H 6.798887 10.878903 14.592032 8.554342 9.661931 48 H 7.142470 9.934181 12.483296 6.266673 8.156172 6 7 8 9 10 6 N 0.000000 7 N 5.099344 0.000000 8 N 6.971782 2.262637 0.000000 9 N 7.635919 10.678487 12.654901 0.000000 10 C 3.247959 3.008605 4.535326 10.418234 0.000000 11 C 2.506490 4.490341 5.986344 10.083581 1.572294 12 C 3.588875 2.448244 3.626091 10.448705 1.555467 13 C 4.697782 3.474641 4.469161 11.871875 1.542532 14 C 3.052590 5.432354 7.084933 10.151300 2.571763 15 C 1.299691 4.923498 6.532745 8.897988 2.578663 16 C 5.543270 4.368689 4.761992 12.968907 2.584913 17 C 5.535897 3.759283 4.790900 12.278056 2.560903 18 C 1.384990 6.020058 7.783189 6.883185 4.474630 19 C 6.878630 5.298500 5.325835 14.272933 3.879401 20 C 6.873462 4.793690 5.348114 13.637945 3.858760 21 C 6.066540 2.209487 1.327726 12.263796 3.632483 22 C 2.321179 6.534649 8.005067 7.793380 4.860001 23 C 7.429177 5.449837 5.576547 14.553550 4.346330 24 C 2.464024 6.716678 8.609405 5.409045 5.580456 25 C 6.409198 1.327040 1.358979 11.699496 4.164847 26 C 3.758098 7.887874 9.665390 4.843248 6.870440 27 C 2.842988 6.520925 8.595983 4.844601 5.642142 28 C 4.895538 8.738824 10.580872 3.518630 7.969980 29 C 4.231198 7.522502 9.609864 3.519434 6.934561 30 C 5.092195 8.581573 10.561760 2.596031 8.005108 31 C 6.489820 9.708142 11.691153 1.164392 9.323677 32 H 3.335462 5.006736 6.148049 10.969892 2.149554 33 H 2.960549 2.748153 4.170325 9.472047 2.167637 34 H 4.078279 3.319251 3.931871 11.139942 2.198878 35 H 2.833633 5.339209 7.229823 9.376912 2.852181 36 H 4.090127 5.569122 7.053736 11.120447 2.787201 37 H 3.282334 6.432985 8.041228 10.194922 3.518888 38 H 3.802461 1.946305 4.084366 9.738987 1.947701 39 H 5.318065 3.597327 5.010658 11.586597 2.724964 40 H 7.605234 6.133675 5.883570 15.106829 4.740373 41 H 7.619066 5.365852 5.930441 14.055132 4.728729 42 H 6.421034 3.239026 2.154771 12.877104 4.037736 43 H 3.364367 7.402746 8.757169 7.762407 5.882352 44 H 7.112657 2.106054 2.154269 11.849893 5.001582 45 H 4.121038 8.298456 9.917617 5.643105 7.162187 46 H 2.463224 5.791235 7.952036 5.661330 4.864703 47 H 5.861115 9.681859 11.444619 3.501361 8.947154 48 H 4.858515 7.658849 9.808113 3.502885 7.258751 11 12 13 14 15 11 C 0.000000 12 C 2.561708 0.000000 13 C 2.542693 2.545215 0.000000 14 C 1.539880 3.930145 3.091863 0.000000 15 C 1.512548 2.932156 3.900470 2.498982 0.000000 16 C 3.172362 3.119887 1.398455 3.835615 4.511513 17 C 3.593964 3.657052 1.400554 3.658961 4.952259 18 C 3.694645 4.482281 5.950936 4.304906 2.232344 19 C 4.456043 4.424628 2.458249 4.858039 5.851905 20 C 4.769525 4.824700 2.447693 4.713118 6.205568 21 C 4.945178 2.547042 3.673328 6.174960 5.473223 22 C 3.934269 4.639907 6.242752 4.770101 2.452427 23 C 5.093428 5.108290 2.803857 5.203381 6.558812 24 C 4.961893 5.594839 7.086148 5.364436 3.597778 25 C 5.687454 3.498310 4.297116 6.631429 6.185539 26 C 6.197207 6.731801 8.383690 6.645684 4.749418 27 C 5.243361 5.845840 7.101792 5.412929 4.136713 28 C 7.391019 7.857839 9.488604 7.725443 5.999046 29 C 6.608485 7.110721 8.372533 6.689713 5.525140 30 C 7.575308 8.030800 9.491211 7.751705 6.330981 31 C 8.952302 9.352392 10.791733 9.061524 7.744186 32 H 1.093126 2.830207 2.646125 2.154166 2.110714 33 H 2.802971 1.091816 3.480626 4.167414 2.592016 34 H 2.785293 1.089087 2.835828 4.261409 3.158294 35 H 2.175969 4.215134 3.563080 1.090653 2.763102 36 H 2.180679 4.266102 2.720013 1.092640 3.454147 37 H 2.170804 4.725004 4.032925 1.093262 2.722916 38 H 3.239047 2.426875 2.754412 3.807102 3.775707 39 H 3.788295 3.891007 2.134817 3.679695 4.986202 40 H 5.162709 5.107686 3.433483 5.629076 6.487099 41 H 5.654534 5.731494 3.432511 5.422582 7.065217 42 H 5.136365 2.885005 3.972708 6.450850 5.660097 43 H 4.968136 5.525642 7.247291 5.806013 3.511950 44 H 6.536577 4.482275 5.099322 7.350678 7.022182 45 H 6.385053 6.908047 8.651337 6.952388 4.881164 46 H 4.591465 5.252283 6.259881 4.652644 3.729505 47 H 8.330033 8.757159 10.470849 8.700355 6.895241 48 H 7.068980 7.540044 8.619533 7.016869 6.153351 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678809 6.870419 0.000000 19 C 1.387713 2.791017 8.040606 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826822 4.349637 6.857179 4.593529 5.043072 22 C 6.702163 7.351727 1.374882 8.054157 8.616284 23 C 2.371277 2.391721 8.695353 1.389629 1.388678 24 C 7.953253 7.850799 1.474325 9.308455 9.221833 25 C 4.973769 4.409977 7.280154 5.658559 5.154698 26 C 9.168402 9.211493 2.517448 10.537462 10.579231 27 C 8.155948 7.634390 2.491056 9.463073 9.009650 28 C 10.365667 10.207873 3.789901 11.728023 11.589433 29 C 9.478288 8.804262 3.773234 10.769002 10.170137 30 C 10.512639 10.033031 4.287176 11.841237 11.411459 31 C 11.859786 11.252339 5.718799 13.174431 12.621748 32 H 2.750577 3.872431 4.322352 3.983353 4.840800 33 H 4.150654 4.513129 3.653168 5.485928 5.770758 34 H 2.899852 4.131426 4.827202 4.176266 5.125598 35 H 4.569998 3.870643 4.129194 5.591723 5.020392 36 H 3.370733 3.037174 5.372285 4.156457 3.878120 37 H 4.549314 4.661484 4.313427 5.514126 5.606588 38 H 4.046934 2.924405 4.970566 5.107531 4.249264 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685664 1.082994 3.416403 41 H 3.846107 2.168185 8.978290 3.405601 1.083818 42 H 3.751435 4.831392 7.133474 4.443766 5.402221 43 H 7.623882 8.393372 2.219406 8.964100 9.644111 44 H 5.864280 4.969810 7.982841 6.449175 5.625109 45 H 9.291634 9.602196 2.749738 10.662336 10.943589 46 H 7.397436 6.678702 2.680244 8.660185 8.042537 47 H 11.295024 11.236186 4.663917 12.665861 12.616381 48 H 9.816158 8.884917 4.639968 11.053195 10.218709 21 22 23 24 25 21 C 0.000000 22 C 6.941024 0.000000 23 C 5.127432 8.898301 0.000000 24 C 7.831879 2.544718 9.851222 0.000000 25 C 2.098711 7.726644 5.712701 7.950134 0.000000 26 C 8.877340 3.035047 11.155359 1.407179 9.067042 27 C 7.983692 3.787113 9.814766 1.406611 7.744733 28 C 9.905173 4.421380 12.262666 2.432044 9.878491 29 C 9.109884 4.971310 11.051682 2.432480 8.675309 30 C 10.017427 5.234046 12.223273 2.813015 9.706080 31 C 11.237626 6.641965 13.496275 4.244654 10.773675 32 H 4.989368 4.227438 4.858751 5.705448 6.083957 33 H 3.205892 3.879166 6.150498 4.670252 3.884039 34 H 2.655525 4.673315 5.116015 6.082236 4.152587 35 H 6.453421 4.889924 5.752296 4.938893 6.580811 36 H 6.207589 5.794615 4.344628 6.429722 6.651582 37 H 7.054068 4.629500 5.958910 5.384577 7.646478 38 H 3.703680 5.725033 5.154991 5.651512 3.171803 39 H 4.722284 7.343361 3.376707 7.483801 4.337888 40 H 5.106826 8.548036 2.165198 10.017775 6.407170 41 H 5.822218 9.490691 2.146914 9.898905 5.618236 42 H 1.080729 7.011280 5.210913 8.224983 3.157563 43 H 7.688523 1.079842 9.871255 2.952125 8.542171 44 H 3.143501 8.543300 6.314978 8.510407 1.081165 45 H 9.038301 2.737172 11.397887 2.167683 9.455324 46 H 7.382360 4.053941 8.913793 2.150205 7.038068 47 H 10.756665 5.079449 13.251066 3.414182 10.789808 48 H 9.427453 5.912515 11.204338 3.414830 8.764890 26 27 28 29 30 26 C 0.000000 27 C 2.419102 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431350 0.000000 30 C 2.418771 2.418473 1.406621 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831112 6.160179 8.101423 7.542368 8.420073 33 H 5.752417 4.977111 6.852451 6.213687 7.058497 34 H 7.113318 6.536611 8.329979 7.841867 8.659567 35 H 6.280440 4.732761 7.225759 5.923575 7.079459 36 H 7.727659 6.404287 8.792512 7.650068 8.765709 37 H 6.549338 5.583751 7.653573 6.841899 7.788160 38 H 6.978493 5.299798 7.830121 6.372438 7.572449 39 H 8.874023 7.088182 9.762806 8.165568 9.453980 40 H 11.187710 10.281409 12.427263 11.614863 12.630785 41 H 11.281668 9.557160 12.219876 10.640726 11.934810 42 H 9.202767 8.538123 10.311401 9.720974 10.554581 43 H 2.924733 4.330842 4.263979 5.333245 5.312513 44 H 9.624367 8.154838 10.322441 8.961716 10.023681 45 H 1.084417 3.408800 2.131951 3.878835 3.394147 46 H 3.397830 1.083163 3.877351 2.147720 3.402622 47 H 2.148402 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376020 3.257178 0.000000 34 H 10.020185 2.626130 1.778237 0.000000 35 H 8.324632 3.063788 4.287528 4.773463 0.000000 36 H 10.049474 2.500721 4.735947 4.551172 1.775448 37 H 9.102459 2.478698 4.868595 4.902410 1.773738 38 H 8.738259 4.050840 2.619378 3.475330 3.510716 39 H 10.604418 4.333888 4.555820 4.592605 3.574805 40 H 13.990822 4.506513 6.160346 4.656376 6.458384 41 H 13.082794 5.820445 6.625562 6.124855 5.583608 42 H 11.821343 4.953419 3.587924 2.556160 6.885650 43 H 6.649940 5.160486 4.728445 5.464092 5.942183 44 H 10.992525 7.016933 4.780554 5.205154 7.180927 45 H 4.589401 6.864729 5.945817 7.129100 6.746225 46 H 4.604349 5.594401 4.503830 6.038818 3.872081 47 H 2.681663 8.978657 7.733326 9.164315 8.246017 48 H 2.681907 8.069337 6.708046 8.365448 6.135957 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015107 4.840559 0.000000 39 H 3.198052 4.738570 2.436002 0.000000 40 H 4.954898 6.154727 6.085189 4.956961 0.000000 41 H 4.550115 6.315904 4.796662 2.499767 4.304357 42 H 6.468372 7.229551 4.532100 5.381406 4.740955 43 H 6.825213 5.583034 6.725895 8.406345 9.389932 44 H 7.342492 8.396729 3.698590 4.733751 7.232936 45 H 8.038092 6.764118 7.501076 9.376223 11.223592 46 H 5.573630 4.967400 4.400276 6.075952 9.531361 47 H 9.778399 8.569256 8.856062 10.817928 13.326897 48 H 7.894609 7.251658 6.459140 8.140049 11.957311 41 42 43 44 45 41 H 0.000000 42 H 6.270686 0.000000 43 H 10.537405 7.687385 0.000000 44 H 5.903762 4.173448 9.360296 0.000000 45 H 11.717045 9.241518 2.260312 10.094855 0.000000 46 H 8.543151 8.000088 4.804365 7.424646 4.302484 47 H 13.268722 11.115660 4.710895 11.239846 2.453574 48 H 10.585836 10.127670 6.354859 8.932619 4.963325 46 47 48 46 H 0.000000 47 H 4.961734 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691011 0.0621375 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6603264794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3397 442. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3457 3183. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003153 -0.000002161 2 9 0.000000296 -0.000002510 -0.000000702 3 9 -0.000000021 0.000000660 -0.000000094 4 8 -0.000000250 0.000001097 0.000000396 5 7 -0.000000401 -0.000001141 0.000002509 6 7 0.000000242 -0.000000394 -0.000001422 7 7 -0.000000002 0.000000204 0.000003490 8 7 -0.000000589 -0.000001261 0.000005067 9 7 -0.000000285 0.000003109 -0.000000068 10 6 0.000000215 0.000000050 0.000000209 11 6 0.000000148 -0.000000445 -0.000001526 12 6 0.000000058 -0.000001248 0.000001288 13 6 -0.000000083 0.000000105 -0.000000156 14 6 0.000000258 0.000000793 -0.000002827 15 6 0.000000255 -0.000000530 -0.000001475 16 6 0.000000027 -0.000001215 -0.000000206 17 6 -0.000000284 0.000001544 0.000000319 18 6 0.000000087 -0.000000835 -0.000001431 19 6 0.000000396 -0.000000944 -0.000000198 20 6 -0.000000257 0.000001728 0.000000340 21 6 -0.000000049 -0.000001739 0.000003767 22 6 0.000000600 -0.000002283 -0.000001699 23 6 -0.000000132 0.000000516 -0.000000298 24 6 0.000000242 -0.000000061 -0.000001113 25 6 -0.000000817 -0.000000237 0.000005353 26 6 0.000000345 -0.000000810 -0.000001237 27 6 -0.000000161 0.000001559 -0.000000883 28 6 0.000000173 -0.000000045 -0.000000892 29 6 -0.000000296 0.000002344 -0.000000393 30 6 -0.000000081 0.000001610 -0.000000661 31 6 -0.000000491 0.000002386 -0.000000245 32 1 0.000000448 -0.000001371 -0.000002072 33 1 -0.000000010 -0.000001407 0.000001404 34 1 0.000000257 -0.000002466 0.000000798 35 1 0.000000034 0.000001977 -0.000002352 36 1 0.000000196 0.000001316 -0.000002717 37 1 0.000000348 0.000000664 -0.000003870 38 1 -0.000000472 0.000001425 0.000001738 39 1 -0.000000356 0.000002533 0.000000670 40 1 0.000000300 -0.000001958 -0.000000696 41 1 -0.000000478 0.000002859 0.000000525 42 1 -0.000000005 -0.000003109 0.000003316 43 1 0.000000719 -0.000003256 -0.000002065 44 1 -0.000000769 0.000000841 0.000005785 45 1 0.000000427 -0.000001962 -0.000001806 46 1 -0.000000175 0.000002074 -0.000000461 47 1 0.000000220 -0.000000545 -0.000001240 48 1 -0.000000484 0.000003529 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005785 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000077 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= 7.32D-11 DEPred=-8.17D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 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 --- 0.00064 0.00240 0.00332 0.00351 0.00515 Eigenvalues --- 0.00730 0.00964 0.01363 0.01410 0.01475 Eigenvalues --- 0.01742 0.01788 0.01890 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02112 0.02121 0.02129 Eigenvalues --- 0.02132 0.02148 0.02162 0.02169 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02268 0.02396 Eigenvalues --- 0.02446 0.02593 0.02936 0.03765 0.04757 Eigenvalues --- 0.04880 0.04899 0.05355 0.05511 0.05622 Eigenvalues --- 0.05654 0.05820 0.05851 0.06489 0.07256 Eigenvalues --- 0.07911 0.08248 0.08311 0.09430 0.12715 Eigenvalues --- 0.13892 0.15077 0.15630 0.15981 0.15994 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16011 0.16077 0.16131 0.16349 0.17050 Eigenvalues --- 0.18060 0.18895 0.19578 0.20125 0.21983 Eigenvalues --- 0.22434 0.22706 0.23081 0.23938 0.24018 Eigenvalues --- 0.24199 0.24501 0.24842 0.24910 0.25000 Eigenvalues --- 0.25098 0.25471 0.25764 0.26024 0.26573 Eigenvalues --- 0.26887 0.27974 0.28557 0.29253 0.30229 Eigenvalues --- 0.31481 0.31820 0.33959 0.34330 0.34425 Eigenvalues --- 0.34538 0.34673 0.34710 0.34817 0.35078 Eigenvalues --- 0.35377 0.35437 0.35456 0.35533 0.35541 Eigenvalues --- 0.35624 0.35666 0.35681 0.35924 0.36089 Eigenvalues --- 0.36341 0.40778 0.41171 0.41270 0.41943 Eigenvalues --- 0.41964 0.42973 0.44140 0.44214 0.44982 Eigenvalues --- 0.45651 0.46157 0.46400 0.46875 0.47115 Eigenvalues --- 0.47170 0.47989 0.48445 0.49414 0.50499 Eigenvalues --- 0.51215 0.53105 0.53729 0.54968 0.59381 Eigenvalues --- 0.63104 0.63575 1.25445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.25927403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35033 0.64967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 -0.00000 -0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 -0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 -0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 0.00000 0.00000 0.00000 1.84882 R7 2.57517 -0.00000 0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 0.00000 -0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00000 2.54598 R10 2.45606 0.00000 0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 -0.00000 -0.00000 -0.00000 -0.00000 2.50904 R14 2.56810 -0.00000 -0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 0.00000 0.00000 0.00000 0.00000 2.20038 R16 2.97120 0.00000 -0.00000 -0.00000 -0.00000 2.97120 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 2.90995 0.00000 0.00000 0.00000 0.00000 2.90995 R20 2.85830 0.00000 0.00000 0.00000 0.00000 2.85830 R21 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 -0.00000 -0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R25 2.64666 -0.00000 -0.00000 -0.00000 -0.00000 2.64666 R26 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R27 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R29 2.62240 -0.00000 -0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 0.00000 0.00000 0.00000 2.63598 R31 2.04672 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.095820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783535 2.572791 2 9 0 -3.576469 -1.129709 1.747056 3 9 0 -7.050840 -1.125936 -1.413775 4 8 0 -0.882217 0.268567 -1.283758 5 7 0 -2.117478 2.064328 0.707247 6 7 0 1.550361 -1.022608 0.242033 7 7 0 -1.795742 2.769052 -0.413852 8 7 0 -3.443667 3.817751 0.728121 9 7 0 8.663259 1.007582 -1.653298 10 6 0 -1.572422 -0.219491 -0.148427 11 6 0 -0.893762 -1.578008 0.258954 12 6 0 -1.438356 0.809798 1.010051 13 6 0 -3.058139 -0.467458 -0.480936 14 6 0 -0.817301 -2.549119 -0.933660 15 6 0 0.478716 -1.404451 0.870498 16 6 0 -3.987074 -0.905982 0.467986 17 6 0 -3.548085 -0.264556 -1.777214 18 6 0 2.664475 -0.994272 1.064312 19 6 0 -5.327154 -1.134707 0.189389 20 6 0 -4.885618 -0.480230 -2.109236 21 6 0 -3.100475 2.706252 1.368159 22 6 0 2.424364 -1.375904 2.363159 23 6 0 -5.753088 -0.911889 -1.114453 24 6 0 3.959094 -0.571842 0.499379 25 6 0 -2.622199 3.805619 -0.354406 26 6 0 5.141414 -0.590351 1.262223 27 6 0 4.026998 -0.135970 -0.836270 28 6 0 6.350593 -0.185684 0.714918 29 6 0 5.231564 0.270644 -1.394822 30 6 0 6.404920 0.249304 -0.621651 31 6 0 7.650254 0.667350 -1.190834 32 1 0 -1.534554 -2.018723 1.027121 33 1 0 -0.379192 1.023452 1.166849 34 1 0 -1.867223 0.423450 1.933587 35 1 0 -0.166815 -2.147257 -1.711412 36 1 0 -1.809839 -2.719513 -1.357564 37 1 0 -0.415216 -3.511150 -0.604959 38 1 0 -1.068597 1.226573 -1.352004 39 1 0 -2.850942 0.064389 -2.538033 40 1 0 -6.007389 -1.472751 0.961323 41 1 0 -5.252357 -0.319706 -3.116408 42 1 0 -3.521783 2.338458 2.292930 43 1 0 3.113647 -1.437584 3.192100 44 1 0 -2.624493 4.573629 -1.115375 45 1 0 5.123583 -0.927143 2.292861 46 1 0 3.119894 -0.119808 -1.428000 47 1 0 7.254457 -0.205603 1.313685 48 1 0 5.270306 0.605556 -2.425603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464664 0.000000 3 F 8.795935 4.697033 0.000000 4 O 4.667777 4.289523 6.325619 0.000000 5 N 5.155457 3.662203 6.246165 2.952072 0.000000 6 N 2.575397 5.344245 8.759739 3.148429 4.816496 7 N 6.015734 4.800088 6.617162 2.800659 1.362723 8 N 7.243368 5.053041 6.483784 4.817197 2.198569 9 N 9.384944 12.881823 15.860081 9.581169 11.086621 10 C 3.911731 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742980 2.979328 6.412642 2.421524 1.458335 13 C 5.064797 2.381427 4.152763 2.433289 2.950689 14 C 3.921235 4.100484 6.411940 2.840095 5.066254 15 C 1.766878 4.157927 7.873353 3.048269 4.335816 16 C 5.268371 1.361863 3.602231 3.753440 3.517866 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279640 10.027243 4.437028 5.687671 19 C 6.571271 2.343342 2.353997 4.888437 4.561143 20 C 7.451016 4.123916 2.364062 4.155639 4.697867 21 C 6.043960 3.883907 6.166863 4.230324 1.347277 22 C 1.724226 6.037399 10.203293 5.190160 5.933427 23 C 7.536861 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658501 11.188648 5.227252 6.627015 25 C 7.159690 5.448324 6.712329 4.049934 2.100940 26 C 4.724293 8.747997 12.493953 6.595747 7.748988 27 C 4.999518 8.091588 11.136967 4.946138 6.706589 28 C 6.102061 10.025121 13.601978 7.517618 8.761897 29 C 6.319571 9.455888 12.361562 6.114789 7.851395 30 C 6.795394 10.350873 13.549030 7.317179 8.814280 31 C 8.222970 11.743080 14.811743 8.542290 10.048027 32 H 2.778382 2.340528 6.097906 3.316233 4.136837 33 H 3.340446 3.898118 7.469295 2.613112 2.077569 34 H 3.491867 2.317028 6.362021 3.368313 2.063738 35 H 4.398832 4.962071 6.965737 2.555562 5.233779 36 H 4.789471 3.909875 5.478205 3.129625 5.219503 37 H 3.803816 4.603994 7.097531 3.868478 5.975411 38 H 5.274137 4.630946 6.428480 0.978351 2.458149 39 H 6.526103 4.507133 4.507768 2.343240 3.881955 40 H 6.965667 2.577678 2.617282 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775227 5.489210 42 H 5.951597 3.511289 6.180285 4.903514 2.135793 43 H 2.456137 6.851320 11.163691 6.237883 6.767757 44 H 8.092322 6.451964 7.222647 4.647304 3.142548 45 H 4.453491 8.719509 12.727735 7.091654 7.993499 46 H 4.932861 7.479449 10.220387 4.023497 6.062985 47 H 6.798886 10.878913 14.592038 8.554356 9.661962 48 H 7.142470 9.934167 12.483289 6.266651 8.156109 6 7 8 9 10 6 N 0.000000 7 N 5.099340 0.000000 8 N 6.971777 2.262637 0.000000 9 N 7.635919 10.678469 12.654875 0.000000 10 C 3.247958 3.008606 4.535329 10.418229 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588870 2.448244 3.626091 10.448692 1.555467 13 C 4.697781 3.474643 4.469168 11.871872 1.542532 14 C 3.052591 5.432356 7.084938 10.151306 2.571763 15 C 1.299691 4.923499 6.532745 8.897988 2.578663 16 C 5.543270 4.368690 4.761997 12.968905 2.584914 17 C 5.535896 3.759287 4.790911 12.278054 2.560903 18 C 1.384990 6.020059 7.783186 6.883184 4.474631 19 C 6.878630 5.298501 5.325842 14.272931 3.879402 20 C 6.873461 4.793693 5.348126 13.637944 3.858760 21 C 6.066534 2.209487 1.327726 12.263773 3.632485 22 C 2.321180 6.534657 8.005072 7.793378 4.860005 23 C 7.429177 5.449840 5.576557 14.553548 4.346331 24 C 2.464024 6.716674 8.609397 5.409044 5.580455 25 C 6.409194 1.327040 1.358978 11.699473 4.164849 26 C 3.758097 7.887899 9.665415 4.843248 6.870448 27 C 2.842990 6.520881 8.595933 4.844601 5.642128 28 C 4.895538 8.738842 10.580888 3.518630 7.969986 29 C 4.231199 7.522458 9.609812 3.519435 6.934548 30 C 5.092195 8.581560 10.561740 2.596030 8.005104 31 C 6.489820 9.708125 11.691129 1.164392 9.323672 32 H 3.335462 5.006736 6.148052 10.969893 2.149554 33 H 2.960543 2.748154 4.170324 9.472032 2.167638 34 H 4.078274 3.319251 3.931870 11.139928 2.198877 35 H 2.833633 5.339210 7.229827 9.376917 2.852182 36 H 4.090127 5.569123 7.053743 11.120453 2.787201 37 H 3.282336 6.432986 8.041232 10.194933 3.518888 38 H 3.802461 1.946307 4.084370 9.738981 1.947701 39 H 5.318063 3.597332 5.010670 11.586595 2.724963 40 H 7.605235 6.133675 5.883576 15.106827 4.740374 41 H 7.619066 5.365857 5.930456 14.055132 4.728729 42 H 6.421027 3.239027 2.154770 12.877080 4.037739 43 H 3.364367 7.402754 8.757174 7.762403 5.882356 44 H 7.112653 2.106054 2.154269 11.849869 5.001584 45 H 4.121035 8.298506 9.917671 5.643105 7.162202 46 H 2.463228 5.791156 7.951953 5.661330 4.864676 47 H 5.861114 9.681893 11.444655 3.501361 8.947165 48 H 4.858518 7.658779 9.808032 3.502885 7.258730 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091865 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835618 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482280 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858043 5.851906 20 C 4.769524 4.824701 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673334 6.174964 5.473222 22 C 3.934270 4.639913 6.242755 4.770098 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961894 5.594835 7.086147 5.364437 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197205 6.731818 8.383697 6.645672 4.749417 27 C 5.243363 5.845807 7.101782 5.412947 4.136714 28 C 7.391018 7.857850 9.488609 7.725434 5.999045 29 C 6.608487 7.110691 8.372524 6.689730 5.525141 30 C 7.575308 8.030789 9.491208 7.751709 6.330981 31 C 8.952303 9.352380 10.791730 9.061529 7.744186 32 H 1.093126 2.830208 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167413 2.592015 34 H 2.785292 1.089087 2.835828 4.261409 3.158292 35 H 2.175969 4.215134 3.563082 1.090653 2.763101 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807100 3.775709 39 H 3.788293 3.891007 2.134816 3.679692 4.986201 40 H 5.162711 5.107688 3.433483 5.629080 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065217 42 H 5.136366 2.885005 3.972715 6.450854 5.660095 43 H 4.968137 5.525648 7.247295 5.806010 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022182 45 H 6.385048 6.908082 8.651349 6.952363 4.881161 46 H 4.591469 5.252228 6.259863 4.652679 3.729507 47 H 8.330032 8.757182 10.470859 8.700339 6.895240 48 H 7.068984 7.539998 8.619518 7.016896 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826827 4.349646 6.857176 4.593535 5.043082 22 C 6.702167 7.351729 1.374882 8.054160 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953252 7.850799 1.474325 9.308455 9.221833 25 C 4.973771 4.409985 7.280153 5.658562 5.154706 26 C 9.168409 9.211499 2.517448 10.537467 10.579236 27 C 8.155939 7.634382 2.491056 9.463066 9.009644 28 C 10.365672 10.207878 3.789901 11.728027 11.589437 29 C 9.478279 8.804254 3.773234 10.768995 10.170131 30 C 10.512637 10.033030 4.287176 11.841235 11.411458 31 C 11.859783 11.252337 5.718799 13.174428 12.621747 32 H 2.750578 3.872428 4.322352 3.983353 4.840798 33 H 4.150655 4.513131 3.653167 5.485929 5.770760 34 H 2.899852 4.131427 4.827200 4.176267 5.125599 35 H 4.570002 3.870644 4.129191 5.591727 5.020394 36 H 3.370738 3.037173 5.372283 4.156462 3.878120 37 H 4.549317 4.661484 4.313425 5.514129 5.606588 38 H 4.046933 2.924403 4.970569 5.107529 4.249263 39 H 3.356869 1.083079 6.672142 3.874054 2.149508 40 H 2.155524 3.873951 8.685666 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751441 4.831401 7.133470 4.443774 5.402232 43 H 7.623886 8.393375 2.219406 8.964103 9.644114 44 H 5.864282 4.969818 7.982840 6.449178 5.625117 45 H 9.291646 9.602206 2.749736 10.662345 10.943596 46 H 7.397420 6.678686 2.680244 8.660173 8.042525 47 H 11.295033 11.236194 4.663917 12.665869 12.616388 48 H 9.816145 8.884905 4.639969 11.053184 10.218700 21 22 23 24 25 21 C 0.000000 22 C 6.941028 0.000000 23 C 5.127442 8.898304 0.000000 24 C 7.831871 2.544718 9.851222 0.000000 25 C 2.098710 7.726651 5.712707 7.950128 0.000000 26 C 8.877362 3.035047 11.155364 1.407179 9.067068 27 C 7.983646 3.787112 9.814760 1.406611 7.744684 28 C 9.905186 4.421379 12.262669 2.432044 9.878509 29 C 9.109837 4.971309 11.051677 2.432480 8.675258 30 C 10.017409 5.234044 12.223272 2.813015 9.706063 31 C 11.237604 6.641964 13.496274 4.244653 10.773654 32 H 4.989370 4.227439 4.858750 5.705449 6.083958 33 H 3.205890 3.879174 6.150499 4.670247 3.884038 34 H 2.655524 4.673320 5.116016 6.082231 4.152586 35 H 6.453424 4.889920 5.752299 4.938893 6.580814 36 H 6.207595 5.794612 4.344631 6.429722 6.651586 37 H 7.054070 4.629493 5.958911 5.384579 7.646480 38 H 3.703683 5.725041 5.154989 5.651513 3.171807 39 H 4.722292 7.343363 3.376707 7.483800 4.337897 40 H 5.106832 8.548040 2.165198 10.017776 6.407172 41 H 5.822229 9.490693 2.146914 9.898905 5.618246 42 H 1.080729 7.011283 5.210924 8.224974 3.157562 43 H 7.688528 1.079842 9.871258 2.952123 8.542178 44 H 3.143500 8.543307 6.314984 8.510401 1.081165 45 H 9.038350 2.737173 11.397894 2.167683 9.455379 46 H 7.382284 4.053939 8.913782 2.150206 7.037983 47 H 10.756696 5.079449 13.251073 3.414182 10.789845 48 H 9.427382 5.912513 11.204329 3.414830 8.764810 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388630 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831110 6.160182 8.101422 7.542370 8.420074 33 H 5.752438 4.977072 6.852463 6.213651 7.058485 34 H 7.113333 6.536581 8.329988 7.841838 8.659556 35 H 6.280426 4.732780 7.225749 5.923593 7.079462 36 H 7.727647 6.404304 8.792504 7.650084 8.765712 37 H 6.549318 5.583780 7.653559 6.841927 7.788167 38 H 6.978512 5.299772 7.830135 6.372413 7.572445 39 H 8.874028 7.088173 9.762811 8.165560 9.453978 40 H 11.187715 10.281403 12.427268 11.614857 12.630784 41 H 11.281672 9.557155 12.219880 10.640721 11.934810 42 H 9.202785 8.538078 10.311413 9.720929 10.554562 43 H 2.924733 4.330839 4.263977 5.333242 5.312510 44 H 9.624395 8.154787 10.322461 8.961663 10.023664 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376006 3.257178 0.000000 34 H 10.020173 2.626130 1.778237 0.000000 35 H 8.324637 3.063787 4.287526 4.773462 0.000000 36 H 10.049478 2.500721 4.735947 4.551173 1.775448 37 H 9.102468 2.478697 4.868595 4.902409 1.773738 38 H 8.738253 4.050839 2.619381 3.475330 3.510715 39 H 10.604415 4.333885 4.555820 4.592604 3.574804 40 H 13.990820 4.506514 6.160347 4.656377 6.458389 41 H 13.082793 5.820443 6.625564 6.124856 5.583610 42 H 11.821321 4.953421 3.587922 2.556160 6.885653 43 H 6.649937 5.160487 4.728452 5.464098 5.942179 44 H 10.992503 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864724 5.945860 7.129134 6.746198 46 H 4.604349 5.594406 4.503763 6.038769 3.872122 47 H 2.681663 8.978655 7.733352 9.164335 8.246000 48 H 2.681907 8.069341 6.707993 8.365406 6.135987 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198048 4.738567 2.435999 0.000000 40 H 4.954904 6.154731 6.085188 4.956961 0.000000 41 H 4.550114 6.315903 4.796660 2.499768 4.304357 42 H 6.468379 7.229553 4.532102 5.381415 4.740963 43 H 6.825210 5.583028 6.725903 8.406347 9.389936 44 H 7.342495 8.396731 3.698593 4.733760 7.232937 45 H 8.038068 6.764078 7.501108 9.376232 11.223601 46 H 5.573661 4.967454 4.400224 6.075935 9.531349 47 H 9.778384 8.569231 8.856086 10.817935 13.326905 48 H 7.894635 7.251702 6.459100 8.140035 11.957301 41 42 43 44 45 41 H 0.000000 42 H 6.270698 0.000000 43 H 10.537407 7.687388 0.000000 44 H 5.903773 4.173447 9.360303 0.000000 45 H 11.717052 9.241564 2.260315 10.094912 0.000000 46 H 8.543141 8.000017 4.804362 7.424558 4.302484 47 H 13.268728 11.115688 4.710895 11.239886 2.453575 48 H 10.585828 10.127603 6.354855 8.932533 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6600649526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2156 1077. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2735 1972. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 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 0.000000613 -0.000002889 -0.000002055 2 9 0.000000407 -0.000002528 -0.000000648 3 9 -0.000000098 0.000000646 -0.000000134 4 8 -0.000000246 0.000001338 0.000000564 5 7 -0.000000304 -0.000001053 0.000002895 6 7 0.000000192 -0.000000087 -0.000001300 7 7 -0.000000402 0.000000298 0.000003469 8 7 -0.000000444 -0.000001440 0.000005165 9 7 -0.000000497 0.000003050 -0.000000001 10 6 -0.000000058 -0.000000089 0.000000054 11 6 0.000000233 -0.000000441 -0.000001594 12 6 0.000000069 -0.000001466 0.000001265 13 6 -0.000000055 0.000000117 0.000000044 14 6 0.000000196 0.000000962 -0.000002715 15 6 0.000000301 -0.000000956 -0.000001588 16 6 0.000000219 -0.000001073 -0.000000424 17 6 -0.000000172 0.000001549 0.000000430 18 6 0.000000335 -0.000000856 -0.000001492 19 6 0.000000198 -0.000000969 -0.000000372 20 6 -0.000000256 0.000001763 0.000000261 21 6 -0.000000233 -0.000001986 0.000003758 22 6 0.000000535 -0.000002407 -0.000001858 23 6 -0.000000068 0.000000466 -0.000000019 24 6 0.000000153 -0.000000050 -0.000001126 25 6 -0.000000513 -0.000000002 0.000004829 26 6 0.000000149 -0.000000775 -0.000001366 27 6 -0.000000174 0.000001458 -0.000000577 28 6 0.000000099 -0.000000017 -0.000000892 29 6 -0.000000406 0.000002308 -0.000000481 30 6 -0.000000229 0.000001552 -0.000000534 31 6 0.000000099 0.000002543 -0.000000456 32 1 0.000000434 -0.000001412 -0.000001994 33 1 0.000000039 -0.000001403 0.000001352 34 1 0.000000225 -0.000002498 0.000000881 35 1 0.000000019 0.000001933 -0.000002342 36 1 0.000000172 0.000001307 -0.000002753 37 1 0.000000380 0.000000630 -0.000003889 38 1 -0.000000386 0.000001408 0.000001690 39 1 -0.000000413 0.000002530 0.000000608 40 1 0.000000336 -0.000001953 -0.000000688 41 1 -0.000000450 0.000002869 0.000000518 42 1 0.000000047 -0.000003130 0.000003281 43 1 0.000000671 -0.000003274 -0.000002026 44 1 -0.000000811 0.000000920 0.000005789 45 1 0.000000473 -0.000001941 -0.000001754 46 1 -0.000000198 0.000002055 -0.000000518 47 1 0.000000259 -0.000000517 -0.000001223 48 1 -0.000000439 0.000003512 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005789 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000039 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= -2.14D-11 DEPred=-2.10D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 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 --- 0.00054 0.00239 0.00297 0.00338 0.00521 Eigenvalues --- 0.00726 0.00963 0.01365 0.01398 0.01471 Eigenvalues --- 0.01743 0.01782 0.01886 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02112 0.02121 0.02129 Eigenvalues --- 0.02131 0.02148 0.02162 0.02170 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02270 0.02397 Eigenvalues --- 0.02445 0.02607 0.02944 0.03766 0.04770 Eigenvalues --- 0.04890 0.05098 0.05361 0.05512 0.05623 Eigenvalues --- 0.05694 0.05799 0.05860 0.06502 0.07271 Eigenvalues --- 0.07899 0.08249 0.08329 0.09431 0.12709 Eigenvalues --- 0.14130 0.15076 0.15669 0.15983 0.15994 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16007 Eigenvalues --- 0.16011 0.16075 0.16131 0.16393 0.17035 Eigenvalues --- 0.18046 0.18945 0.19760 0.20281 0.21987 Eigenvalues --- 0.22431 0.22708 0.23060 0.23933 0.24033 Eigenvalues --- 0.24216 0.24496 0.24849 0.24910 0.25002 Eigenvalues --- 0.25099 0.25475 0.25763 0.26063 0.26543 Eigenvalues --- 0.26919 0.28000 0.28561 0.29282 0.30378 Eigenvalues --- 0.31619 0.31918 0.34063 0.34357 0.34426 Eigenvalues --- 0.34538 0.34695 0.34752 0.34828 0.35065 Eigenvalues --- 0.35432 0.35449 0.35469 0.35533 0.35568 Eigenvalues --- 0.35639 0.35673 0.35742 0.35927 0.36089 Eigenvalues --- 0.36713 0.40656 0.41155 0.41296 0.41933 Eigenvalues --- 0.41942 0.42963 0.44157 0.44515 0.45143 Eigenvalues --- 0.45732 0.46168 0.46407 0.46926 0.47118 Eigenvalues --- 0.47199 0.47994 0.48466 0.49485 0.50595 Eigenvalues --- 0.51237 0.53269 0.53740 0.54976 0.59231 Eigenvalues --- 0.63050 0.64001 1.25432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.79402357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61814 0.38186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 -0.00000 -0.00000 3.33892 R2 3.25831 0.00000 -0.00000 0.00000 -0.00000 3.25831 R3 2.57355 0.00000 0.00000 -0.00000 0.00000 2.57355 R4 2.54908 0.00000 0.00000 -0.00000 0.00000 2.54908 R5 2.67485 -0.00000 -0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 0.00000 -0.00000 0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 0.00000 0.00000 0.00000 2.75585 R9 2.54598 -0.00000 -0.00000 0.00000 -0.00000 2.54598 R10 2.45606 0.00000 -0.00000 0.00000 0.00000 2.45606 R11 2.61725 -0.00000 0.00000 -0.00000 0.00000 2.61725 R12 2.50774 -0.00000 -0.00000 0.00000 -0.00000 2.50774 R13 2.50904 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-0.00000 -3.14002 D97 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D98 -0.00211 0.00000 0.00000 -0.00000 0.00000 -0.00211 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D101 -3.13852 -0.00000 -0.00000 -0.00000 -0.00000 -3.13852 D102 0.00761 -0.00000 -0.00000 -0.00000 -0.00000 0.00761 D103 0.00247 0.00000 -0.00000 0.00000 -0.00000 0.00247 D104 -3.13459 -0.00000 -0.00000 0.00000 -0.00000 -3.13460 D105 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D106 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D107 -0.00188 0.00000 0.00000 -0.00000 0.00000 -0.00188 D108 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D109 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D110 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D111 3.13572 -0.00000 0.00000 0.00000 0.00000 3.13572 D112 -0.00366 0.00000 0.00000 -0.00000 0.00000 -0.00366 D113 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D114 -3.14045 -0.00000 -0.00000 0.00000 -0.00000 -3.14045 D115 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D116 -0.00068 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D117 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00026 D118 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D119 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D120 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D121 0.00084 0.00000 -0.00000 0.00000 -0.00000 0.00084 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 D124 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.377946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783531 2.572789 2 9 0 -3.576469 -1.129715 1.747053 3 9 0 -7.050839 -1.125936 -1.413778 4 8 0 -0.882217 0.268573 -1.283756 5 7 0 -2.117481 2.064327 0.707254 6 7 0 1.550362 -1.022607 0.242030 7 7 0 -1.795746 2.769055 -0.413843 8 7 0 -3.443674 3.817747 0.728131 9 7 0 8.663264 1.007570 -1.653301 10 6 0 -1.572422 -0.219489 -0.148426 11 6 0 -0.893761 -1.578006 0.258951 12 6 0 -1.438357 0.809797 1.010054 13 6 0 -3.058139 -0.467456 -0.480937 14 6 0 -0.817299 -2.549114 -0.933665 15 6 0 0.478716 -1.404450 0.870495 16 6 0 -3.987073 -0.905984 0.467984 17 6 0 -3.548085 -0.264551 -1.777214 18 6 0 2.664476 -0.994270 1.064310 19 6 0 -5.327154 -1.134710 0.189386 20 6 0 -4.885618 -0.480225 -2.109237 21 6 0 -3.100480 2.706248 1.368166 22 6 0 2.424363 -1.375901 2.363157 23 6 0 -5.753087 -0.911888 -1.114455 24 6 0 3.959096 -0.571842 0.499378 25 6 0 -2.622204 3.805620 -0.354396 26 6 0 5.141411 -0.590331 1.262229 27 6 0 4.027004 -0.135993 -0.836278 28 6 0 6.350591 -0.185668 0.714924 29 6 0 5.231571 0.270618 -1.394831 30 6 0 6.404923 0.249298 -0.621653 31 6 0 7.650259 0.667341 -1.190836 32 1 0 -1.534552 -2.018724 1.027117 33 1 0 -0.379194 1.023452 1.166852 34 1 0 -1.867224 0.423446 1.933589 35 1 0 -0.166813 -2.147250 -1.711417 36 1 0 -1.809838 -2.719508 -1.357569 37 1 0 -0.415213 -3.511146 -0.604967 38 1 0 -1.068598 1.226579 -1.352000 39 1 0 -2.850942 0.064397 -2.538033 40 1 0 -6.007388 -1.472757 0.961320 41 1 0 -5.252357 -0.319699 -3.116409 42 1 0 -3.521788 2.338451 2.292936 43 1 0 3.113646 -1.437581 3.192099 44 1 0 -2.624500 4.573632 -1.115363 45 1 0 5.123576 -0.927103 2.292873 46 1 0 3.119903 -0.119846 -1.428014 47 1 0 7.254452 -0.205570 1.313696 48 1 0 5.270318 0.605513 -2.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464661 0.000000 3 F 8.795933 4.697033 0.000000 4 O 4.667775 4.289523 6.325619 0.000000 5 N 5.155453 3.662203 6.246165 2.952072 0.000000 6 N 2.575397 5.344245 8.759740 3.148430 4.816499 7 N 6.015730 4.800088 6.617161 2.800659 1.362723 8 N 7.243363 5.053040 6.483781 4.817197 2.198569 9 N 9.384944 12.881826 15.860084 9.581174 11.086632 10 C 3.911728 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742975 2.979328 6.412642 2.421524 1.458335 13 C 5.064795 2.381426 4.152763 2.433289 2.950688 14 C 3.921237 4.100483 6.411939 2.840095 5.066254 15 C 1.766878 4.157927 7.873353 3.048269 4.335816 16 C 5.268369 1.361863 3.602231 3.753440 3.517865 17 C 6.309376 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279639 10.027243 4.437028 5.687672 19 C 6.571270 2.343342 2.353997 4.888437 4.561143 20 C 7.451015 4.123916 2.364062 4.155639 4.697867 21 C 6.043955 3.883906 6.166861 4.230324 1.347277 22 C 1.724226 6.037398 10.203293 5.190159 5.933425 23 C 7.536860 3.601853 1.348914 5.014731 5.039257 24 C 3.998435 7.658501 11.188648 5.227253 6.627019 25 C 7.159685 5.448324 6.712327 4.049934 2.100940 26 C 4.724292 8.747994 12.493952 6.595745 7.748981 27 C 4.999519 8.091593 11.136970 4.946146 6.706608 28 C 6.102061 10.025120 13.601978 7.517617 8.761893 29 C 6.319571 9.455894 12.361566 6.114797 7.851415 30 C 6.795394 10.350876 13.549032 7.317183 8.814289 31 C 8.222971 11.743083 14.811746 8.542294 10.048037 32 H 2.778382 2.340527 6.097906 3.316233 4.136837 33 H 3.340442 3.898118 7.469295 2.613112 2.077569 34 H 3.491862 2.317028 6.362021 3.368313 2.063738 35 H 4.398834 4.962070 6.965736 2.555562 5.233780 36 H 4.789473 3.909873 5.478205 3.129626 5.219503 37 H 3.803819 4.603993 7.097531 3.868478 5.975411 38 H 5.274134 4.630946 6.428479 0.978351 2.458150 39 H 6.526102 4.507133 4.507768 2.343240 3.881954 40 H 6.965665 2.577678 2.617282 5.860032 5.263734 41 H 8.407404 5.207494 2.604517 4.775227 5.489209 42 H 5.951592 3.511288 6.180283 4.903514 2.135793 43 H 2.456137 6.851319 11.163690 6.237881 6.767755 44 H 8.092317 6.451964 7.222646 4.647305 3.142549 45 H 4.453491 8.719504 12.727733 7.091648 7.993482 46 H 4.932861 7.479457 10.220393 4.023512 6.063016 47 H 6.798886 10.878910 14.592037 8.554353 9.661953 48 H 7.142470 9.934174 12.483294 6.266663 8.156138 6 7 8 9 10 6 N 0.000000 7 N 5.099344 0.000000 8 N 6.971780 2.262637 0.000000 9 N 7.635920 10.678482 12.654890 0.000000 10 C 3.247959 3.008606 4.535329 10.418234 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588873 2.448244 3.626091 10.448699 1.555467 13 C 4.697782 3.474643 4.469167 11.871875 1.542532 14 C 3.052590 5.432356 7.084937 10.151303 2.571763 15 C 1.299691 4.923499 6.532745 8.897989 2.578663 16 C 5.543270 4.368689 4.761995 12.968908 2.584914 17 C 5.535897 3.759286 4.790909 12.278057 2.560903 18 C 1.384990 6.020061 7.783188 6.883184 4.474631 19 C 6.878631 5.298500 5.325840 14.272934 3.879401 20 C 6.873462 4.793693 5.348124 13.637948 3.858760 21 C 6.066537 2.209487 1.327726 12.263786 3.632485 22 C 2.321180 6.534654 8.005070 7.793379 4.860004 23 C 7.429178 5.449839 5.576555 14.553551 4.346331 24 C 2.464024 6.716678 8.609402 5.409045 5.580457 25 C 6.409197 1.327040 1.358978 11.699489 4.164849 26 C 3.758098 7.887892 9.665407 4.843248 6.870446 27 C 2.842990 6.520902 8.595956 4.844602 5.642135 28 C 4.895538 8.738839 10.580885 3.518630 7.969985 29 C 4.231199 7.522480 9.609837 3.519435 6.934555 30 C 5.092196 8.581569 10.561752 2.596031 8.005107 31 C 6.489820 9.708137 11.691143 1.164392 9.323676 32 H 3.335462 5.006736 6.148051 10.969893 2.149554 33 H 2.960547 2.748153 4.170324 9.472040 2.167638 34 H 4.078276 3.319251 3.931870 11.139935 2.198877 35 H 2.833632 5.339211 7.229827 9.376915 2.852182 36 H 4.090126 5.569124 7.053742 11.120450 2.787201 37 H 3.282334 6.432987 8.041231 10.194927 3.518888 38 H 3.802463 1.946307 4.084370 9.738988 1.947701 39 H 5.318064 3.597331 5.010668 11.586599 2.724963 40 H 7.605235 6.133675 5.883574 15.106829 4.740374 41 H 7.619066 5.365856 5.930453 14.055135 4.728729 42 H 6.421030 3.239027 2.154770 12.877093 4.037738 43 H 3.364367 7.402752 8.757172 7.762404 5.882354 44 H 7.112656 2.106054 2.154269 11.849885 5.001584 45 H 4.121036 8.298489 9.917650 5.643106 7.162196 46 H 2.463227 5.791191 7.951990 5.661331 4.864688 47 H 5.861114 9.681883 11.444643 3.501361 8.947162 48 H 4.858517 7.658812 9.808069 3.502885 7.258741 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091864 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835618 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482281 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858042 5.851905 20 C 4.769524 4.824701 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673333 6.174963 5.473222 22 C 3.934270 4.639911 6.242754 4.770099 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961894 5.594838 7.086148 5.364436 3.597778 25 C 5.687455 3.498310 4.297119 6.631431 6.185539 26 C 6.197206 6.731812 8.383695 6.645676 4.749417 27 C 5.243363 5.845822 7.101788 5.412939 4.136714 28 C 7.391018 7.857847 9.488608 7.725437 5.999045 29 C 6.608486 7.110705 8.372529 6.689723 5.525141 30 C 7.575308 8.030795 9.491211 7.751707 6.330981 31 C 8.952303 9.352387 10.791733 9.061526 7.744186 32 H 1.093126 2.830207 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592015 34 H 2.785293 1.089087 2.835828 4.261409 3.158292 35 H 2.175969 4.215134 3.563082 1.090653 2.763102 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775709 39 H 3.788293 3.891007 2.134816 3.679693 4.986201 40 H 5.162711 5.107688 3.433483 5.629080 6.487100 41 H 5.654533 5.731496 3.432511 5.422582 7.065217 42 H 5.136366 2.885004 3.972714 6.450853 5.660095 43 H 4.968137 5.525646 7.247294 5.806011 3.511950 44 H 6.536578 4.482275 5.099325 7.350681 7.022182 45 H 6.385050 6.908069 8.651344 6.952371 4.881162 46 H 4.591468 5.252252 6.259872 4.652665 3.729507 47 H 8.330032 8.757174 10.470856 8.700345 6.895240 48 H 7.068983 7.540019 8.619526 7.016885 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678810 6.870420 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826826 4.349644 6.857177 4.593534 5.043080 22 C 6.702165 7.351728 1.374882 8.054159 8.616285 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953253 7.850800 1.474325 9.308456 9.221834 25 C 4.973770 4.409984 7.280155 5.658561 5.154705 26 C 9.168407 9.211497 2.517448 10.537466 10.579235 27 C 8.155944 7.634387 2.491056 9.463070 9.009648 28 C 10.365671 10.207877 3.789901 11.728026 11.589437 29 C 9.478284 8.804259 3.773234 10.769000 10.170135 30 C 10.512639 10.033032 4.287176 11.841237 11.411461 31 C 11.859786 11.252340 5.718799 13.174431 12.621750 32 H 2.750578 3.872429 4.322352 3.983353 4.840799 33 H 4.150655 4.513130 3.653168 5.485928 5.770760 34 H 2.899852 4.131427 4.827201 4.176267 5.125599 35 H 4.570002 3.870644 4.129192 5.591726 5.020394 36 H 3.370737 3.037173 5.372283 4.156461 3.878120 37 H 4.549316 4.661484 4.313425 5.514128 5.606588 38 H 4.046933 2.924403 4.970570 5.107529 4.249262 39 H 3.356869 1.083079 6.672143 3.874054 2.149508 40 H 2.155524 3.873951 8.685666 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751439 4.831400 7.133471 4.443772 5.402230 43 H 7.623884 8.393374 2.219406 8.964101 9.644113 44 H 5.864281 4.969816 7.982842 6.449177 5.625115 45 H 9.291641 9.602203 2.749737 10.662341 10.943594 46 H 7.397428 6.678694 2.680244 8.660179 8.042532 47 H 11.295030 11.236192 4.663917 12.665867 12.616386 48 H 9.816152 8.884912 4.639969 11.053190 10.218706 21 22 23 24 25 21 C 0.000000 22 C 6.941026 0.000000 23 C 5.127440 8.898303 0.000000 24 C 7.831876 2.544718 9.851223 0.000000 25 C 2.098710 7.726648 5.712705 7.950133 0.000000 26 C 8.877355 3.035047 11.155363 1.407179 9.067060 27 C 7.983667 3.787112 9.814764 1.406611 7.744707 28 C 9.905183 4.421379 12.262669 2.432044 9.878506 29 C 9.109858 4.971309 11.051681 2.432480 8.675283 30 C 10.017419 5.234045 12.223274 2.813015 9.706075 31 C 11.237616 6.641964 13.496277 4.244653 10.773668 32 H 4.989369 4.227439 4.858750 5.705449 6.083958 33 H 3.205890 3.879171 6.150499 4.670250 3.884038 34 H 2.655524 4.673318 5.116016 6.082233 4.152586 35 H 6.453423 4.889921 5.752299 4.938892 6.580814 36 H 6.207594 5.794613 4.344631 6.429721 6.651586 37 H 7.054070 4.629495 5.958911 5.384576 7.646480 38 H 3.703683 5.725039 5.154989 5.651515 3.171807 39 H 4.722291 7.343362 3.376707 7.483801 4.337896 40 H 5.106830 8.548038 2.165198 10.017776 6.407171 41 H 5.822227 9.490692 2.146914 9.898906 5.618244 42 H 1.080729 7.011280 5.210922 8.224978 3.157562 43 H 7.688525 1.079842 9.871257 2.952124 8.542176 44 H 3.143500 8.543305 6.314982 8.510406 1.081165 45 H 9.038331 2.737172 11.397891 2.167683 9.455359 46 H 7.382316 4.053940 8.913788 2.150205 7.038021 47 H 10.756685 5.079449 13.251071 3.414182 10.789834 48 H 9.427414 5.912514 11.204335 3.414830 8.764847 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831110 6.160181 8.101422 7.542370 8.420073 33 H 5.752431 4.977089 6.852460 6.213667 7.058492 34 H 7.113328 6.536594 8.329985 7.841851 8.659562 35 H 6.280430 4.732772 7.225752 5.923585 7.079460 36 H 7.727651 6.404296 8.792506 7.650077 8.765710 37 H 6.549324 5.583767 7.653562 6.841914 7.788162 38 H 6.978507 5.299786 7.830133 6.372427 7.572450 39 H 8.874027 7.088178 9.762811 8.165565 9.453980 40 H 11.187714 10.281407 12.427267 11.614861 12.630786 41 H 11.281671 9.557158 12.219880 10.640725 11.934812 42 H 9.202778 8.538097 10.311409 9.720949 10.554571 43 H 2.924732 4.330840 4.263977 5.333243 5.312511 44 H 9.624387 8.154812 10.322458 8.961689 10.023676 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376014 3.257179 0.000000 34 H 10.020179 2.626130 1.778237 0.000000 35 H 8.324635 3.063788 4.287527 4.773462 0.000000 36 H 10.049476 2.500721 4.735947 4.551173 1.775448 37 H 9.102463 2.478697 4.868595 4.902409 1.773738 38 H 8.738260 4.050839 2.619380 3.475330 3.510715 39 H 10.604419 4.333885 4.555820 4.592605 3.574804 40 H 13.990822 4.506514 6.160347 4.656378 6.458388 41 H 13.082796 5.820443 6.625564 6.124856 5.583610 42 H 11.821332 4.953420 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728450 5.464095 5.942180 44 H 10.992519 7.016934 4.780553 5.205153 7.180931 45 H 4.589402 6.864725 5.945844 7.129120 6.746208 46 H 4.604349 5.594404 4.503791 6.038789 3.872105 47 H 2.681663 8.978655 7.733344 9.164328 8.246005 48 H 2.681907 8.069340 6.708016 8.365424 6.135974 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198049 4.738568 2.435999 0.000000 40 H 4.954903 6.154731 6.085188 4.956961 0.000000 41 H 4.550114 6.315904 4.796660 2.499768 4.304357 42 H 6.468377 7.229552 4.532102 5.381413 4.740961 43 H 6.825211 5.583030 6.725901 8.406346 9.389935 44 H 7.342495 8.396731 3.698593 4.733759 7.232936 45 H 8.038076 6.764092 7.501098 9.376229 11.223597 46 H 5.573648 4.967431 4.400248 6.075943 9.531355 47 H 9.778389 8.569239 8.856080 10.817934 13.326903 48 H 7.894624 7.251683 6.459120 8.140043 11.957307 41 42 43 44 45 41 H 0.000000 42 H 6.270696 0.000000 43 H 10.537406 7.687385 0.000000 44 H 5.903770 4.173447 9.360301 0.000000 45 H 11.717050 9.241545 2.260313 10.094892 0.000000 46 H 8.543147 8.000047 4.804363 7.424598 4.302484 47 H 13.268727 11.115678 4.710894 11.239875 2.453575 48 H 10.585834 10.127632 6.354856 8.932574 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691009 0.0621375 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6599758427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3543 232. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1649 1448. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 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 0.000000633 -0.000002899 -0.000002072 2 9 0.000000400 -0.000002521 -0.000000657 3 9 -0.000000047 0.000000654 -0.000000113 4 8 -0.000000242 0.000001335 0.000000522 5 7 -0.000000144 -0.000001171 0.000002755 6 7 0.000000153 -0.000000118 -0.000001315 7 7 -0.000000450 0.000000154 0.000003646 8 7 -0.000000448 -0.000001249 0.000004987 9 7 -0.000000357 0.000003100 -0.000000060 10 6 0.000000052 -0.000000026 0.000000139 11 6 0.000000240 -0.000000432 -0.000001577 12 6 0.000000009 -0.000001307 0.000001257 13 6 -0.000000000 0.000000120 0.000000005 14 6 0.000000212 0.000000933 -0.000002736 15 6 0.000000333 -0.000000922 -0.000001598 16 6 0.000000149 -0.000001137 -0.000000255 17 6 -0.000000306 0.000001555 0.000000271 18 6 0.000000239 -0.000000879 -0.000001422 19 6 0.000000168 -0.000000963 -0.000000398 20 6 -0.000000272 0.000001740 0.000000320 21 6 -0.000000107 -0.000002029 0.000003657 22 6 0.000000539 -0.000002418 -0.000001824 23 6 -0.000000048 0.000000495 -0.000000128 24 6 0.000000152 -0.000000042 -0.000001170 25 6 -0.000000639 0.000000035 0.000004980 26 6 0.000000335 -0.000000763 -0.000001343 27 6 -0.000000092 0.000001532 -0.000000720 28 6 0.000000136 0.000000051 -0.000001131 29 6 -0.000000190 0.000002318 -0.000000325 30 6 -0.000000126 0.000001594 -0.000000597 31 6 -0.000000457 0.000002357 -0.000000210 32 1 0.000000418 -0.000001417 -0.000001991 33 1 0.000000016 -0.000001424 0.000001353 34 1 0.000000227 -0.000002510 0.000000875 35 1 0.000000024 0.000001945 -0.000002346 36 1 0.000000151 0.000001305 -0.000002758 37 1 0.000000377 0.000000629 -0.000003883 38 1 -0.000000385 0.000001393 0.000001690 39 1 -0.000000392 0.000002526 0.000000626 40 1 0.000000337 -0.000001952 -0.000000678 41 1 -0.000000436 0.000002861 0.000000550 42 1 -0.000000008 -0.000003158 0.000003382 43 1 0.000000675 -0.000003270 -0.000002038 44 1 -0.000000806 0.000000909 0.000005787 45 1 0.000000461 -0.000001973 -0.000001747 46 1 -0.000000211 0.000002072 -0.000000495 47 1 0.000000202 -0.000000548 -0.000001241 48 1 -0.000000472 0.000003518 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005787 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000023 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -4.46D-11 DEPred=-6.38D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00052 0.00240 0.00292 0.00352 0.00514 Eigenvalues --- 0.00729 0.00965 0.01358 0.01414 0.01474 Eigenvalues --- 0.01742 0.01803 0.01890 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02114 0.02121 0.02129 Eigenvalues --- 0.02132 0.02148 0.02162 0.02170 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02270 0.02396 Eigenvalues --- 0.02446 0.02602 0.02938 0.03765 0.04770 Eigenvalues --- 0.04887 0.04897 0.05361 0.05511 0.05623 Eigenvalues --- 0.05646 0.05813 0.05850 0.06506 0.07259 Eigenvalues --- 0.07913 0.08251 0.08311 0.09427 0.12721 Eigenvalues --- 0.13958 0.15040 0.15681 0.15980 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16011 0.16077 0.16130 0.16372 0.17035 Eigenvalues --- 0.18063 0.18914 0.19557 0.20089 0.21986 Eigenvalues --- 0.22441 0.22709 0.23105 0.23936 0.24040 Eigenvalues --- 0.24224 0.24519 0.24847 0.24914 0.25001 Eigenvalues --- 0.25098 0.25475 0.25762 0.26031 0.26537 Eigenvalues --- 0.26999 0.28042 0.28587 0.29294 0.30296 Eigenvalues --- 0.31532 0.31856 0.34177 0.34348 0.34429 Eigenvalues --- 0.34539 0.34692 0.34733 0.34817 0.35093 Eigenvalues --- 0.35420 0.35441 0.35458 0.35535 0.35592 Eigenvalues --- 0.35632 0.35671 0.35690 0.35926 0.36090 Eigenvalues --- 0.36520 0.40775 0.41169 0.41380 0.41945 Eigenvalues --- 0.41962 0.42971 0.44185 0.44241 0.45012 Eigenvalues --- 0.45662 0.46159 0.46408 0.46896 0.47116 Eigenvalues --- 0.47173 0.48027 0.48474 0.49446 0.50577 Eigenvalues --- 0.51222 0.53094 0.53732 0.55036 0.59415 Eigenvalues --- 0.63051 0.63636 1.25467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.26582529D-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: 0.58647 0.41353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 0.00000 0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 -0.00000 0.00000 -0.00000 2.57355 R4 2.54908 -0.00000 -0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 -0.00000 -0.00000 -0.00000 -0.00000 1.84882 R7 2.57517 -0.00000 -0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 -0.00000 -0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 0.00000 0.00000 -0.00000 0.00000 2.54598 R10 2.45606 -0.00000 -0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 0.00000 0.00000 -0.00000 0.00000 2.50904 R14 2.56810 -0.00000 -0.00000 0.00000 -0.00000 2.56810 R15 2.20038 0.00000 0.00000 -0.00000 0.00000 2.20038 R16 2.97120 0.00000 -0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 0.00000 0.00000 0.00000 2.90995 R20 2.85830 0.00000 0.00000 0.00000 0.00000 2.85830 R21 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R22 2.06323 -0.00000 -0.00000 0.00000 -0.00000 2.06323 R23 2.05808 -0.00000 -0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R25 2.64666 0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 0.00000 0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 -0.00000 -0.00000 -0.00000 2.06597 R29 2.62240 0.00000 -0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 -0.00000 -0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 -0.00000 0.00000 -0.00000 2.04672 R32 2.59815 0.00000 -0.00000 0.00000 0.00000 2.59815 R33 2.78607 0.00000 0.00000 0.00000 0.00000 2.78607 R34 2.62602 0.00000 0.00000 0.00000 0.00000 2.62602 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62422 -0.00000 -0.00000 -0.00000 -0.00000 2.62422 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 0.00000 -0.00000 0.00000 2.04228 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65918 0.00000 0.00000 -0.00000 0.00000 2.65918 R41 2.65811 0.00000 0.00000 0.00000 0.00000 2.65811 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.62217 -0.00000 -0.00000 0.00000 -0.00000 2.62217 R44 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R45 2.62413 -0.00000 -0.00000 0.00000 -0.00000 2.62413 R46 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R47 2.65813 -0.00000 -0.00000 0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 -0.00000 0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 -0.00000 0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R51 2.70541 -0.00000 -0.00000 0.00000 -0.00000 2.70541 A1 1.55760 0.00000 0.00000 -0.00000 0.00000 1.55760 A2 1.87621 -0.00000 -0.00000 -0.00000 -0.00000 1.87621 A3 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A4 1.90650 -0.00000 -0.00000 0.00000 -0.00000 1.90650 A5 2.27547 0.00000 0.00000 -0.00000 0.00000 2.27547 A6 1.96297 0.00000 -0.00000 0.00000 -0.00000 1.96297 A7 1.79267 0.00000 -0.00000 -0.00000 -0.00000 1.79267 A8 1.79289 -0.00000 -0.00000 -0.00000 -0.00000 1.79289 A9 1.87053 -0.00000 0.00000 -0.00000 -0.00000 1.87053 A10 1.90412 0.00000 0.00000 0.00000 0.00000 1.90412 A11 1.93070 0.00000 -0.00000 -0.00000 -0.00000 1.93070 A12 1.91939 0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90996 -0.00000 -0.00000 0.00000 -0.00000 1.90996 A14 1.92830 -0.00000 0.00000 0.00000 0.00000 1.92830 A15 1.94514 -0.00000 -0.00000 0.00000 0.00000 1.94514 A16 1.97935 0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 0.00000 0.00000 -0.00000 0.00000 1.85189 A18 1.91818 -0.00000 -0.00000 -0.00000 -0.00000 1.91818 A19 1.89558 0.00000 -0.00000 0.00000 0.00000 1.89558 A20 1.86926 -0.00000 0.00000 -0.00000 0.00000 1.86926 A21 1.95462 -0.00000 0.00000 0.00000 0.00000 1.95462 A22 1.88940 0.00000 0.00000 0.00000 0.00000 1.88940 A23 1.87325 0.00000 0.00000 -0.00000 -0.00000 1.87325 A24 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A25 1.94215 0.00000 -0.00000 -0.00000 -0.00000 1.94215 A26 1.90673 -0.00000 -0.00000 -0.00000 -0.00000 1.90673 A27 2.14591 0.00000 0.00000 0.00000 0.00000 2.14591 A28 2.10966 -0.00000 -0.00000 -0.00000 -0.00000 2.10966 A29 2.02760 -0.00000 0.00000 -0.00000 -0.00000 2.02760 A30 1.92788 -0.00000 -0.00000 0.00000 -0.00000 1.92788 A31 1.93233 -0.00000 0.00000 -0.00000 -0.00000 1.93233 A32 1.91808 -0.00000 -0.00000 -0.00000 -0.00000 1.91808 A33 1.89925 0.00000 0.00000 0.00000 0.00000 1.89925 A34 1.89577 0.00000 0.00000 0.00000 0.00000 1.89577 A35 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A36 1.97863 -0.00000 -0.00000 -0.00000 -0.00000 1.97863 A37 2.10655 0.00000 0.00000 0.00000 0.00000 2.10655 A38 2.19739 -0.00000 -0.00000 -0.00000 -0.00000 2.19739 A39 2.08121 0.00000 0.00000 0.00000 0.00000 2.08121 A40 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04051 A41 2.16146 -0.00000 -0.00000 -0.00000 -0.00000 2.16146 A42 2.13334 0.00000 0.00000 0.00000 0.00000 2.13334 A43 2.05894 -0.00000 -0.00000 -0.00000 -0.00000 2.05894 A44 2.09088 0.00000 0.00000 0.00000 0.00000 2.09088 A45 1.99842 0.00000 0.00000 0.00000 0.00000 1.99842 A46 2.07686 -0.00000 -0.00000 0.00000 -0.00000 2.07686 A47 2.20791 0.00000 -0.00000 -0.00000 -0.00000 2.20791 A48 2.04646 0.00000 0.00000 0.00000 0.00000 2.04646 A49 2.11168 -0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12505 -0.00000 -0.00000 -0.00000 -0.00000 2.12505 A51 2.06750 0.00000 -0.00000 -0.00000 -0.00000 2.06750 A52 2.12087 -0.00000 0.00000 0.00000 0.00000 2.12087 A53 2.09481 -0.00000 -0.00000 -0.00000 -0.00000 2.09481 A54 1.92942 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 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.782570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783531 2.572790 2 9 0 -3.576469 -1.129713 1.747054 3 9 0 -7.050839 -1.125936 -1.413778 4 8 0 -0.882217 0.268571 -1.283756 5 7 0 -2.117480 2.064327 0.707252 6 7 0 1.550362 -1.022608 0.242031 7 7 0 -1.795745 2.769054 -0.413846 8 7 0 -3.443672 3.817748 0.728128 9 7 0 8.663262 1.007573 -1.653301 10 6 0 -1.572422 -0.219489 -0.148426 11 6 0 -0.893761 -1.578007 0.258952 12 6 0 -1.438357 0.809797 1.010053 13 6 0 -3.058139 -0.467457 -0.480937 14 6 0 -0.817300 -2.549116 -0.933663 15 6 0 0.478716 -1.404450 0.870497 16 6 0 -3.987074 -0.905984 0.467984 17 6 0 -3.548085 -0.264552 -1.777214 18 6 0 2.664476 -0.994270 1.064311 19 6 0 -5.327154 -1.134709 0.189386 20 6 0 -4.885618 -0.480227 -2.109237 21 6 0 -3.100479 2.706249 1.368163 22 6 0 2.424363 -1.375901 2.363158 23 6 0 -5.753087 -0.911889 -1.114455 24 6 0 3.959095 -0.571841 0.499379 25 6 0 -2.622203 3.805620 -0.354399 26 6 0 5.141412 -0.590339 1.262227 27 6 0 4.027002 -0.135984 -0.836275 28 6 0 6.350592 -0.185675 0.714921 29 6 0 5.231568 0.270627 -1.394828 30 6 0 6.404922 0.249300 -0.621653 31 6 0 7.650257 0.667343 -1.190836 32 1 0 -1.534553 -2.018723 1.027118 33 1 0 -0.379193 1.023452 1.166851 34 1 0 -1.867224 0.423447 1.933588 35 1 0 -0.166814 -2.147252 -1.711415 36 1 0 -1.809838 -2.719510 -1.357567 37 1 0 -0.415213 -3.511147 -0.604964 38 1 0 -1.068598 1.226577 -1.352001 39 1 0 -2.850942 0.064394 -2.538033 40 1 0 -6.007389 -1.472755 0.961320 41 1 0 -5.252356 -0.319701 -3.116409 42 1 0 -3.521787 2.338453 2.292934 43 1 0 3.113646 -1.437581 3.192099 44 1 0 -2.624498 4.573631 -1.115366 45 1 0 5.123579 -0.927118 2.292869 46 1 0 3.119900 -0.119831 -1.428008 47 1 0 7.254454 -0.205583 1.313691 48 1 0 5.270314 0.605529 -2.425612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464663 0.000000 3 F 8.795934 4.697033 0.000000 4 O 4.667775 4.289523 6.325619 0.000000 5 N 5.155454 3.662203 6.246165 2.952072 0.000000 6 N 2.575397 5.344246 8.759740 3.148430 4.816499 7 N 6.015731 4.800088 6.617162 2.800659 1.362723 8 N 7.243364 5.053040 6.483782 4.817197 2.198569 9 N 9.384944 12.881826 15.860082 9.581172 11.086629 10 C 3.911729 2.904747 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396249 2.406228 3.868469 12 C 3.742976 2.979328 6.412642 2.421524 1.458335 13 C 5.064795 2.381427 4.152763 2.433289 2.950688 14 C 3.921236 4.100484 6.411939 2.840095 5.066254 15 C 1.766878 4.157928 7.873353 3.048269 4.335816 16 C 5.268370 1.361863 3.602231 3.753440 3.517865 17 C 6.309376 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279640 10.027243 4.437028 5.687672 19 C 6.571271 2.343342 2.353997 4.888437 4.561143 20 C 7.451015 4.123916 2.364062 4.155639 4.697867 21 C 6.043956 3.883906 6.166862 4.230324 1.347277 22 C 1.724226 6.037399 10.203293 5.190159 5.933425 23 C 7.536861 3.601853 1.348914 5.014731 5.039257 24 C 3.998435 7.658502 11.188648 5.227253 6.627018 25 C 7.159686 5.448324 6.712328 4.049934 2.100940 26 C 4.724292 8.747996 12.493953 6.595746 7.748985 27 C 4.999518 8.091592 11.136969 4.946143 6.706601 28 C 6.102061 10.025121 13.601978 7.517618 8.761895 29 C 6.319571 9.455892 12.361565 6.114794 7.851408 30 C 6.795394 10.350875 13.549031 7.317182 8.814287 31 C 8.222971 11.743083 14.811745 8.542293 10.048034 32 H 2.778382 2.340528 6.097906 3.316233 4.136837 33 H 3.340443 3.898118 7.469295 2.613112 2.077569 34 H 3.491864 2.317028 6.362021 3.368313 2.063738 35 H 4.398834 4.962071 6.965736 2.555562 5.233780 36 H 4.789473 3.909874 5.478205 3.129626 5.219503 37 H 3.803818 4.603993 7.097531 3.868478 5.975411 38 H 5.274134 4.630946 6.428479 0.978351 2.458150 39 H 6.526102 4.507133 4.507768 2.343240 3.881954 40 H 6.965666 2.577678 2.617282 5.860032 5.263734 41 H 8.407405 5.207494 2.604517 4.775227 5.489209 42 H 5.951593 3.511289 6.180284 4.903514 2.135793 43 H 2.456137 6.851320 11.163691 6.237881 6.767755 44 H 8.092318 6.451964 7.222646 4.647305 3.142548 45 H 4.453491 8.719507 12.727734 7.091650 7.993489 46 H 4.932861 7.479455 10.220390 4.023506 6.063005 47 H 6.798886 10.878912 14.592038 8.554354 9.661957 48 H 7.142470 9.934172 12.483292 6.266658 8.156128 6 7 8 9 10 6 N 0.000000 7 N 5.099343 0.000000 8 N 6.971779 2.262637 0.000000 9 N 7.635920 10.678478 12.654886 0.000000 10 C 3.247959 3.008606 4.535329 10.418232 0.000000 11 C 2.506490 4.490341 5.986346 10.083582 1.572294 12 C 3.588872 2.448244 3.626091 10.448698 1.555467 13 C 4.697782 3.474643 4.469167 11.871874 1.542532 14 C 3.052590 5.432356 7.084937 10.151304 2.571763 15 C 1.299691 4.923499 6.532745 8.897989 2.578663 16 C 5.543270 4.368690 4.761996 12.968907 2.584914 17 C 5.535897 3.759287 4.790910 12.278056 2.560903 18 C 1.384990 6.020060 7.783188 6.883184 4.474631 19 C 6.878631 5.298500 5.325841 14.272933 3.879402 20 C 6.873461 4.793693 5.348125 13.637946 3.858760 21 C 6.066537 2.209487 1.327726 12.263783 3.632485 22 C 2.321180 6.534655 8.005070 7.793378 4.860004 23 C 7.429178 5.449840 5.576556 14.553550 4.346331 24 C 2.464024 6.716677 8.609401 5.409045 5.580456 25 C 6.409197 1.327040 1.358978 11.699484 4.164849 26 C 3.758097 7.887895 9.665411 4.843248 6.870447 27 C 2.842990 6.520895 8.595948 4.844602 5.642132 28 C 4.895538 8.738841 10.580887 3.518630 7.969985 29 C 4.231199 7.522472 9.609828 3.519435 6.934552 30 C 5.092196 8.581566 10.561749 2.596031 8.005107 31 C 6.489820 9.708134 11.691139 1.164392 9.323675 32 H 3.335462 5.006736 6.148051 10.969893 2.149554 33 H 2.960546 2.748153 4.170324 9.472039 2.167638 34 H 4.078276 3.319251 3.931870 11.139934 2.198877 35 H 2.833632 5.339211 7.229827 9.376915 2.852182 36 H 4.090126 5.569124 7.053742 11.120451 2.787201 37 H 3.282334 6.432987 8.041231 10.194928 3.518888 38 H 3.802462 1.946307 4.084370 9.738986 1.947701 39 H 5.318064 3.597332 5.010669 11.586597 2.724963 40 H 7.605235 6.133675 5.883575 15.106829 4.740374 41 H 7.619066 5.365857 5.930454 14.055133 4.728729 42 H 6.421030 3.239027 2.154770 12.877090 4.037738 43 H 3.364367 7.402752 8.757172 7.762404 5.882355 44 H 7.112656 2.106054 2.154269 11.849881 5.001584 45 H 4.121036 8.298496 9.917659 5.643106 7.162199 46 H 2.463227 5.791178 7.951976 5.661331 4.864684 47 H 5.861114 9.681888 11.444649 3.501361 8.947163 48 H 4.858517 7.658800 9.808056 3.502885 7.258737 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091864 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835618 4.511514 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482281 5.950936 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858042 5.851906 20 C 4.769524 4.824701 2.447694 4.713119 6.205568 21 C 4.945180 2.547042 3.673333 6.174964 5.473222 22 C 3.934270 4.639911 6.242754 4.770099 2.452427 23 C 5.093428 5.108291 2.803857 5.203384 6.558813 24 C 4.961894 5.594837 7.086148 5.364436 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197206 6.731815 8.383696 6.645674 4.749417 27 C 5.243363 5.845817 7.101786 5.412942 4.136714 28 C 7.391018 7.857849 9.488609 7.725435 5.999045 29 C 6.608486 7.110700 8.372527 6.689725 5.525141 30 C 7.575308 8.030794 9.491210 7.751707 6.330981 31 C 8.952303 9.352386 10.791732 9.061527 7.744186 32 H 1.093126 2.830207 2.646124 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592015 34 H 2.785293 1.089087 2.835828 4.261409 3.158292 35 H 2.175969 4.215134 3.563082 1.090653 2.763102 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032926 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775709 39 H 3.788293 3.891007 2.134816 3.679693 4.986201 40 H 5.162711 5.107688 3.433483 5.629080 6.487101 41 H 5.654533 5.731496 3.432511 5.422582 7.065217 42 H 5.136366 2.885005 3.972714 6.450853 5.660095 43 H 4.968137 5.525646 7.247294 5.806011 3.511950 44 H 6.536578 4.482274 5.099325 7.350681 7.022182 45 H 6.385049 6.908075 8.651346 6.952368 4.881162 46 H 4.591469 5.252243 6.259868 4.652670 3.729507 47 H 8.330032 8.757178 10.470857 8.700342 6.895240 48 H 7.068983 7.540012 8.619523 7.016889 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375933 0.000000 18 C 6.678811 6.870419 0.000000 19 C 1.387713 2.791017 8.040607 0.000000 20 C 2.762376 1.394901 8.206069 2.430426 0.000000 21 C 3.826826 4.349645 6.857177 4.593534 5.043081 22 C 6.702166 7.351729 1.374882 8.054159 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953253 7.850800 1.474325 9.308456 9.221834 25 C 4.973771 4.409984 7.280155 5.658561 5.154705 26 C 9.168408 9.211498 2.517448 10.537467 10.579235 27 C 8.155942 7.634385 2.491056 9.463068 9.009646 28 C 10.365672 10.207877 3.789901 11.728027 11.589437 29 C 9.478283 8.804257 3.773234 10.768998 10.170133 30 C 10.512638 10.033031 4.287176 11.841236 11.411460 31 C 11.859786 11.252339 5.718799 13.174430 12.621749 32 H 2.750578 3.872429 4.322352 3.983353 4.840799 33 H 4.150655 4.513131 3.653168 5.485929 5.770760 34 H 2.899852 4.131427 4.827201 4.176267 5.125599 35 H 4.570002 3.870644 4.129191 5.591726 5.020393 36 H 3.370737 3.037173 5.372283 4.156461 3.878120 37 H 4.549316 4.661484 4.313425 5.514128 5.606588 38 H 4.046933 2.924403 4.970570 5.107529 4.249262 39 H 3.356869 1.083079 6.672142 3.874054 2.149508 40 H 2.155524 3.873951 8.685666 1.082994 3.416403 41 H 3.846108 2.168185 8.978290 3.405601 1.083818 42 H 3.751440 4.831400 7.133471 4.443773 5.402231 43 H 7.623885 8.393374 2.219406 8.964102 9.644113 44 H 5.864281 4.969817 7.982842 6.449177 5.625116 45 H 9.291644 9.602204 2.749737 10.662343 10.943595 46 H 7.397425 6.678691 2.680244 8.660177 8.042529 47 H 11.295031 11.236193 4.663917 12.665868 12.616387 48 H 9.816149 8.884909 4.639969 11.053188 10.218703 21 22 23 24 25 21 C 0.000000 22 C 6.941026 0.000000 23 C 5.127441 8.898303 0.000000 24 C 7.831875 2.544718 9.851223 0.000000 25 C 2.098710 7.726649 5.712706 7.950131 0.000000 26 C 8.877358 3.035047 11.155363 1.407179 9.067064 27 C 7.983660 3.787112 9.814762 1.406611 7.744699 28 C 9.905185 4.421379 12.262669 2.432044 9.878508 29 C 9.109851 4.971309 11.051679 2.432480 8.675274 30 C 10.017416 5.234045 12.223273 2.813015 9.706071 31 C 11.237613 6.641964 13.496276 4.244653 10.773664 32 H 4.989369 4.227439 4.858750 5.705449 6.083958 33 H 3.205890 3.879172 6.150499 4.670249 3.884038 34 H 2.655524 4.673319 5.116016 6.082233 4.152586 35 H 6.453424 4.889921 5.752299 4.938892 6.580814 36 H 6.207594 5.794613 4.344631 6.429721 6.651586 37 H 7.054070 4.629495 5.958911 5.384577 7.646480 38 H 3.703683 5.725039 5.154989 5.651514 3.171807 39 H 4.722291 7.343362 3.376707 7.483801 4.337896 40 H 5.106831 8.548039 2.165198 10.017776 6.407171 41 H 5.822228 9.490692 2.146914 9.898906 5.618245 42 H 1.080729 7.011281 5.210923 8.224977 3.157562 43 H 7.688525 1.079842 9.871258 2.952124 8.542176 44 H 3.143500 8.543305 6.314983 8.510405 1.081165 45 H 9.038339 2.737172 11.397893 2.167683 9.455367 46 H 7.382305 4.053940 8.913786 2.150206 7.038007 47 H 10.756690 5.079449 13.251072 3.414182 10.789839 48 H 9.427403 5.912513 11.204332 3.414830 8.764834 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831110 6.160181 8.101422 7.542370 8.420074 33 H 5.752434 4.977084 6.852462 6.213662 7.058490 34 H 7.113330 6.536590 8.329987 7.841847 8.659561 35 H 6.280428 4.732775 7.225750 5.923588 7.079460 36 H 7.727649 6.404299 8.792505 7.650079 8.765711 37 H 6.549321 5.583771 7.653560 6.841918 7.788163 38 H 6.978509 5.299781 7.830134 6.372422 7.572449 39 H 8.874028 7.088176 9.762810 8.165563 9.453979 40 H 11.187715 10.281406 12.427268 11.614860 12.630786 41 H 11.281671 9.557157 12.219880 10.640724 11.934811 42 H 9.202782 8.538091 10.311412 9.720942 10.554569 43 H 2.924733 4.330840 4.263977 5.333242 5.312511 44 H 9.624390 8.154803 10.322460 8.961680 10.023673 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878615 1.084384 3.413931 2.161985 48 H 3.879030 2.149804 3.414082 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376012 3.257178 0.000000 34 H 10.020178 2.626130 1.778237 0.000000 35 H 8.324635 3.063788 4.287527 4.773462 0.000000 36 H 10.049476 2.500721 4.735947 4.551173 1.775448 37 H 9.102464 2.478697 4.868595 4.902409 1.773738 38 H 8.738258 4.050839 2.619380 3.475330 3.510715 39 H 10.604417 4.333885 4.555820 4.592604 3.574804 40 H 13.990822 4.506515 6.160347 4.656378 6.458388 41 H 13.082795 5.820443 6.625564 6.124856 5.583609 42 H 11.821330 4.953420 3.587922 2.556160 6.885652 43 H 6.649937 5.160487 4.728450 5.464096 5.942180 44 H 10.992514 7.016934 4.780553 5.205153 7.180931 45 H 4.589402 6.864725 5.945851 7.129126 6.746204 46 H 4.604349 5.594405 4.503781 6.038782 3.872111 47 H 2.681663 8.978655 7.733348 9.164332 8.246003 48 H 2.681907 8.069340 6.708009 8.365418 6.135979 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015105 4.840559 0.000000 39 H 3.198049 4.738568 2.435999 0.000000 40 H 4.954904 6.154731 6.085187 4.956961 0.000000 41 H 4.550114 6.315903 4.796660 2.499768 4.304357 42 H 6.468378 7.229553 4.532102 5.381414 4.740962 43 H 6.825211 5.583029 6.725901 8.406346 9.389936 44 H 7.342495 8.396731 3.698593 4.733759 7.232937 45 H 8.038073 6.764086 7.501102 9.376230 11.223599 46 H 5.573653 4.967439 4.400239 6.075940 9.531353 47 H 9.778386 8.569235 8.856082 10.817934 13.326904 48 H 7.894628 7.251689 6.459113 8.140040 11.957305 41 42 43 44 45 41 H 0.000000 42 H 6.270697 0.000000 43 H 10.537406 7.687386 0.000000 44 H 5.903771 4.173447 9.360300 0.000000 45 H 11.717050 9.241553 2.260314 10.094900 0.000000 46 H 8.543144 8.000036 4.804363 7.424583 4.302484 47 H 13.268727 11.115683 4.710895 11.239880 2.453575 48 H 10.585831 10.127622 6.354856 8.932560 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691009 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6599829304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3406 471. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1635 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000002884 -0.000002050 2 9 0.000000422 -0.000002529 -0.000000638 3 9 -0.000000003 0.000000658 -0.000000100 4 8 -0.000000254 0.000001350 0.000000528 5 7 -0.000000051 -0.000001169 0.000002659 6 7 0.000000164 -0.000000084 -0.000001328 7 7 -0.000000505 0.000000062 0.000003795 8 7 -0.000000458 -0.000001160 0.000004916 9 7 -0.000000395 0.000003088 -0.000000045 10 6 0.000000095 0.000000001 0.000000146 11 6 0.000000249 -0.000000451 -0.000001588 12 6 -0.000000045 -0.000001224 0.000001253 13 6 0.000000067 0.000000131 0.000000013 14 6 0.000000206 0.000000930 -0.000002725 15 6 0.000000351 -0.000000934 -0.000001597 16 6 0.000000112 -0.000001156 -0.000000202 17 6 -0.000000376 0.000001558 0.000000183 18 6 0.000000219 -0.000000905 -0.000001386 19 6 0.000000111 -0.000000964 -0.000000461 20 6 -0.000000288 0.000001728 0.000000367 21 6 -0.000000050 -0.000002123 0.000003638 22 6 0.000000532 -0.000002415 -0.000001850 23 6 -0.000000035 0.000000505 -0.000000149 24 6 0.000000129 -0.000000045 -0.000001182 25 6 -0.000000660 0.000000065 0.000004973 26 6 0.000000334 -0.000000758 -0.000001329 27 6 -0.000000099 0.000001524 -0.000000719 28 6 0.000000138 0.000000049 -0.000001111 29 6 -0.000000229 0.000002310 -0.000000347 30 6 -0.000000155 0.000001578 -0.000000571 31 6 -0.000000328 0.000002397 -0.000000264 32 1 0.000000401 -0.000001421 -0.000001982 33 1 0.000000011 -0.000001440 0.000001346 34 1 0.000000227 -0.000002526 0.000000884 35 1 0.000000031 0.000001950 -0.000002353 36 1 0.000000137 0.000001304 -0.000002765 37 1 0.000000379 0.000000628 -0.000003882 38 1 -0.000000382 0.000001387 0.000001689 39 1 -0.000000387 0.000002526 0.000000629 40 1 0.000000348 -0.000001952 -0.000000673 41 1 -0.000000422 0.000002862 0.000000566 42 1 -0.000000030 -0.000003169 0.000003423 43 1 0.000000663 -0.000003274 -0.000002042 44 1 -0.000000808 0.000000920 0.000005783 45 1 0.000000456 -0.000001959 -0.000001736 46 1 -0.000000212 0.000002058 -0.000000497 47 1 0.000000202 -0.000000533 -0.000001235 48 1 -0.000000465 0.000003505 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005783 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000030 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= 5.41D-11 DEPred=-1.78D-12 R=-3.04D+01 Trust test=-3.04D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00058 0.00238 0.00299 0.00323 0.00524 Eigenvalues --- 0.00726 0.00963 0.01367 0.01404 0.01473 Eigenvalues --- 0.01743 0.01788 0.01887 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02129 Eigenvalues --- 0.02132 0.02148 0.02162 0.02170 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02272 0.02396 Eigenvalues --- 0.02446 0.02601 0.02947 0.03764 0.04768 Eigenvalues --- 0.04889 0.05013 0.05362 0.05512 0.05623 Eigenvalues --- 0.05674 0.05818 0.05850 0.06515 0.07272 Eigenvalues --- 0.07900 0.08281 0.08355 0.09426 0.12723 Eigenvalues --- 0.14107 0.15037 0.15703 0.15983 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16011 0.16074 0.16132 0.16419 0.17021 Eigenvalues --- 0.18045 0.18939 0.19683 0.20166 0.21991 Eigenvalues --- 0.22442 0.22725 0.23098 0.23939 0.24043 Eigenvalues --- 0.24225 0.24538 0.24848 0.24915 0.25003 Eigenvalues --- 0.25102 0.25482 0.25763 0.26064 0.26483 Eigenvalues --- 0.26988 0.28100 0.28583 0.29211 0.30326 Eigenvalues --- 0.31559 0.31914 0.33994 0.34413 0.34494 Eigenvalues --- 0.34537 0.34674 0.34701 0.34812 0.35109 Eigenvalues --- 0.35418 0.35442 0.35457 0.35526 0.35596 Eigenvalues --- 0.35640 0.35679 0.35729 0.35944 0.36085 Eigenvalues --- 0.36276 0.40725 0.41182 0.41430 0.41936 Eigenvalues --- 0.42027 0.43034 0.44183 0.44345 0.45029 Eigenvalues --- 0.45678 0.46162 0.46418 0.46956 0.47114 Eigenvalues --- 0.47179 0.48059 0.48477 0.49581 0.50678 Eigenvalues --- 0.51261 0.53042 0.53725 0.55131 0.59424 Eigenvalues --- 0.62940 0.63300 1.25464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.81570446D-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= 5.76314641D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00000 0.00000 0.00000 0.00000 3.33892 R2 3.25831 -0.00000 0.00000 -0.00000 -0.00000 3.25831 R3 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R4 2.54908 -0.00000 0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 0.00000 0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 -0.00000 0.00000 -0.00000 -0.00000 1.84882 R7 2.57517 -0.00000 0.00000 -0.00000 -0.00000 2.57517 R8 2.75585 -0.00000 0.00000 -0.00000 -0.00000 2.75585 R9 2.54598 -0.00000 0.00000 -0.00000 -0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 0.00000 0.00000 0.00000 0.00000 2.50904 R14 2.56810 -0.00000 0.00000 -0.00000 -0.00000 2.56810 R15 2.20038 0.00000 0.00000 -0.00000 -0.00000 2.20038 R16 2.97120 0.00000 0.00000 0.00000 0.00000 2.97120 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 2.90995 0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R22 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R24 2.64270 0.00000 0.00000 0.00000 0.00000 2.64270 R25 2.64666 0.00000 0.00000 0.00000 0.00000 2.64666 R26 2.06104 0.00000 0.00000 0.00000 0.00000 2.06104 R27 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R28 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R29 2.62240 0.00000 0.00000 0.00000 0.00000 2.62240 R30 2.63598 -0.00000 0.00000 -0.00000 -0.00000 2.63598 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59815 -0.00000 0.00000 -0.00000 -0.00000 2.59815 R33 2.78607 0.00000 0.00000 0.00000 0.00000 2.78607 R34 2.62602 -0.00000 0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 -0.00000 0.00000 -0.00000 -0.00000 2.62422 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.65918 0.00000 0.00000 0.00000 0.00000 2.65918 R41 2.65811 0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R45 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R46 2.04688 -0.00000 0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R51 2.70541 -0.00000 0.00000 0.00000 0.00000 2.70541 A1 1.55760 -0.00000 0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 -0.00000 0.00000 0.00000 0.00000 1.87621 A3 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A4 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A5 2.27547 0.00000 0.00000 0.00000 0.00000 2.27547 A6 1.96297 -0.00000 0.00000 0.00000 0.00000 1.96297 A7 1.79267 0.00000 0.00000 0.00000 0.00000 1.79267 A8 1.79289 -0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 -0.00000 0.00000 -0.00000 -0.00000 1.87053 A10 1.90412 0.00000 0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 -0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 0.00000 0.00000 0.00000 0.00000 1.91939 A13 1.90996 -0.00000 0.00000 0.00000 0.00000 1.90996 A14 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 0.00000 0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85189 A18 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 0.00000 0.00000 0.00000 1.89558 A20 1.86926 0.00000 0.00000 0.00000 0.00000 1.86926 A21 1.95462 -0.00000 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D47 1.11977 0.00000 0.00000 -0.00000 -0.00000 1.11976 D48 -3.10088 -0.00000 0.00000 -0.00000 -0.00000 -3.10088 D49 0.04554 -0.00000 0.00000 -0.00000 -0.00000 0.04554 D50 1.12528 0.00000 0.00000 -0.00000 -0.00000 1.12528 D51 -2.01148 0.00000 0.00000 -0.00000 -0.00000 -2.01148 D52 -0.99054 -0.00000 0.00000 -0.00000 -0.00000 -0.99054 D53 2.15588 -0.00000 0.00000 -0.00000 -0.00000 2.15588 D54 1.12817 -0.00000 0.00000 -0.00000 -0.00000 1.12817 D55 -0.97685 -0.00000 0.00000 -0.00000 -0.00000 -0.97685 D56 -3.06356 -0.00000 0.00000 -0.00000 -0.00000 -3.06356 D57 -1.08138 0.00000 0.00000 -0.00000 -0.00000 -1.08138 D58 3.09678 0.00000 0.00000 -0.00000 -0.00000 3.09678 D59 1.01007 0.00000 0.00000 -0.00000 -0.00000 1.01007 D60 -3.12107 -0.00000 0.00000 -0.00000 -0.00000 -3.12107 D61 1.05709 -0.00000 0.00000 -0.00000 -0.00000 1.05709 D62 -1.02962 -0.00000 0.00000 -0.00000 -0.00000 -1.02962 D63 1.96276 -0.00000 0.00000 -0.00001 -0.00001 1.96276 D64 -1.21894 -0.00000 0.00000 -0.00000 -0.00000 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-3.14138 D83 3.13285 0.00000 0.00000 -0.00000 -0.00000 3.13285 D84 -0.00747 0.00000 0.00000 -0.00000 -0.00000 -0.00747 D85 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D86 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13905 D87 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D88 0.00040 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D89 -3.08076 -0.00000 0.00000 -0.00003 -0.00003 -3.08080 D90 0.06144 -0.00000 0.00000 -0.00003 -0.00003 0.06141 D91 0.06307 -0.00000 0.00000 -0.00003 -0.00003 0.06303 D92 -3.07791 -0.00000 0.00000 -0.00003 -0.00003 -3.07794 D93 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D97 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D101 -3.13852 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D102 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00760 D103 0.00247 0.00000 0.00000 -0.00000 -0.00000 0.00246 D104 -3.13460 -0.00000 0.00000 -0.00000 -0.00000 -3.13460 D105 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D106 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D107 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D108 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D109 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D110 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D111 3.13572 0.00000 0.00000 0.00000 0.00000 3.13572 D112 -0.00366 0.00000 0.00000 0.00000 0.00000 -0.00366 D113 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D114 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D115 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D116 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D117 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D118 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D119 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D124 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.874884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762182 -1.783529 2.572789 2 9 0 -3.576471 -1.129725 1.747049 3 9 0 -7.050836 -1.125933 -1.413789 4 8 0 -0.882215 0.268580 -1.283749 5 7 0 -2.117484 2.064325 0.707264 6 7 0 1.550363 -1.022607 0.242029 7 7 0 -1.795746 2.769057 -0.413830 8 7 0 -3.443679 3.817744 0.728141 9 7 0 8.663265 1.007558 -1.653310 10 6 0 -1.572422 -0.219487 -0.148423 11 6 0 -0.893760 -1.578005 0.258950 12 6 0 -1.438361 0.809795 1.010062 13 6 0 -3.058138 -0.467454 -0.480937 14 6 0 -0.817299 -2.549110 -0.933668 15 6 0 0.478717 -1.404450 0.870495 16 6 0 -3.987074 -0.905988 0.467980 17 6 0 -3.548083 -0.264542 -1.777214 18 6 0 2.664477 -0.994269 1.064309 19 6 0 -5.327154 -1.134714 0.189378 20 6 0 -4.885615 -0.480217 -2.109241 21 6 0 -3.100487 2.706243 1.368174 22 6 0 2.424364 -1.375899 2.363157 23 6 0 -5.753085 -0.911886 -1.114462 24 6 0 3.959096 -0.571842 0.499377 25 6 0 -2.622205 3.805621 -0.354382 26 6 0 5.141406 -0.590301 1.262236 27 6 0 4.027010 -0.136025 -0.836290 28 6 0 6.350587 -0.185641 0.714928 29 6 0 5.231577 0.270583 -1.394845 30 6 0 6.404924 0.249292 -0.621659 31 6 0 7.650260 0.667332 -1.190844 32 1 0 -1.534551 -2.018725 1.027115 33 1 0 -0.379198 1.023449 1.166864 34 1 0 -1.867231 0.423440 1.933594 35 1 0 -0.166814 -2.147243 -1.711420 36 1 0 -1.809838 -2.719503 -1.357572 37 1 0 -0.415212 -3.511142 -0.604973 38 1 0 -1.068596 1.226586 -1.351989 39 1 0 -2.850939 0.064410 -2.538030 40 1 0 -6.007389 -1.472765 0.961309 41 1 0 -5.252352 -0.319685 -3.116412 42 1 0 -3.521798 2.338442 2.292941 43 1 0 3.113646 -1.437581 3.192098 44 1 0 -2.624498 4.573636 -1.115346 45 1 0 5.123568 -0.927045 2.292889 46 1 0 3.119913 -0.119900 -1.428032 47 1 0 7.254444 -0.205520 1.313707 48 1 0 5.270328 0.605453 -2.425639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464663 0.000000 3 F 8.795936 4.697033 0.000000 4 O 4.667770 4.289523 6.325619 0.000000 5 N 5.155448 3.662206 6.246165 2.952071 0.000000 6 N 2.575397 5.344247 8.759739 3.148428 4.816502 7 N 6.015723 4.800091 6.617162 2.800657 1.362722 8 N 7.243359 5.053044 6.483779 4.817195 2.198569 9 N 9.384945 12.881831 15.860080 9.581172 11.086641 10 C 3.911726 2.904747 5.695245 1.415472 2.499017 11 C 2.852759 3.100376 6.396250 2.406228 3.868469 12 C 3.742971 2.979329 6.412641 2.421524 1.458335 13 C 5.064795 2.381427 4.152763 2.433289 2.950688 14 C 3.921239 4.100479 6.411937 2.840096 5.066253 15 C 1.766878 4.157929 7.873353 3.048267 4.335816 16 C 5.268371 1.361863 3.602231 3.753440 3.517867 17 C 6.309376 3.629018 3.625376 2.763074 3.693625 18 C 2.552874 6.279642 10.027243 4.437025 5.687673 19 C 6.571272 2.343342 2.353997 4.888437 4.561144 20 C 7.451015 4.123916 2.364061 4.155640 4.697865 21 C 6.043952 3.883909 6.166858 4.230322 1.347277 22 C 1.724226 6.037401 10.203294 5.190154 5.933422 23 C 7.536862 3.601853 1.348914 5.014731 5.039257 24 C 3.998435 7.658505 11.188647 5.227250 6.627022 25 C 7.159679 5.448328 6.712327 4.049932 2.100940 26 C 4.724293 8.747994 12.493950 6.595736 7.748969 27 C 4.999519 8.091601 11.136970 4.946152 6.706631 28 C 6.102062 10.025120 13.601975 7.517609 8.761885 29 C 6.319571 9.455901 12.361565 6.114802 7.851437 30 C 6.795395 10.350880 13.549030 7.317181 8.814296 31 C 8.222972 11.743088 14.811743 8.542293 10.048046 32 H 2.778383 2.340526 6.097909 3.316233 4.136837 33 H 3.340434 3.898118 7.469295 2.613112 2.077569 34 H 3.491861 2.317029 6.362020 3.368313 2.063739 35 H 4.398837 4.962067 6.965731 2.555563 5.233779 36 H 4.789475 3.909867 5.478201 3.129629 5.219503 37 H 3.803824 4.603989 7.097529 3.868479 5.975411 38 H 5.274128 4.630947 6.428481 0.978351 2.458148 39 H 6.526101 4.507134 4.507768 2.343241 3.881952 40 H 6.965668 2.577678 2.617282 5.860032 5.263735 41 H 8.407405 5.207494 2.604517 4.775228 5.489207 42 H 5.951592 3.511291 6.180279 4.903513 2.135793 43 H 2.456137 6.851322 11.163692 6.237876 6.767752 44 H 8.092311 6.451967 7.222646 4.647302 3.142549 45 H 4.453492 8.719501 12.727731 7.091635 7.993456 46 H 4.932861 7.479468 10.220394 4.023527 6.063056 47 H 6.798886 10.878909 14.592033 8.554342 9.661936 48 H 7.142471 9.934184 12.483293 6.266672 8.156172 6 7 8 9 10 6 N 0.000000 7 N 5.099344 0.000000 8 N 6.971783 2.262637 0.000000 9 N 7.635919 10.678488 12.654902 0.000000 10 C 3.247960 3.008605 4.535328 10.418235 0.000000 11 C 2.506490 4.490341 5.986346 10.083581 1.572294 12 C 3.588877 2.448244 3.626092 10.448709 1.555467 13 C 4.697782 3.474643 4.469165 11.871875 1.542532 14 C 3.052589 5.432355 7.084935 10.151299 2.571763 15 C 1.299691 4.923497 6.532745 8.897988 2.578663 16 C 5.543271 4.368691 4.761997 12.968909 2.584914 17 C 5.535897 3.759285 4.790905 12.278054 2.560903 18 C 1.384990 6.020058 7.783190 6.883185 4.474631 19 C 6.878631 5.298502 5.325841 14.272934 3.879402 20 C 6.873461 4.793692 5.348119 13.637943 3.858760 21 C 6.066542 2.209487 1.327727 12.263799 3.632484 22 C 2.321179 6.534649 8.005069 7.793380 4.860002 23 C 7.429178 5.449840 5.576553 14.553549 4.346331 24 C 2.464024 6.716678 8.609406 5.409045 5.580457 25 C 6.409198 1.327040 1.358978 11.699496 4.164848 26 C 3.758098 7.887874 9.665392 4.843248 6.870441 27 C 2.842988 6.520924 8.595983 4.844602 5.642142 28 C 4.895538 8.738825 10.580874 3.518630 7.969981 29 C 4.231198 7.522501 9.609864 3.519435 6.934561 30 C 5.092195 8.581573 10.561761 2.596031 8.005109 31 C 6.489820 9.708142 11.691154 1.164392 9.323677 32 H 3.335462 5.006736 6.148051 10.969892 2.149554 33 H 2.960552 2.748153 4.170325 9.472052 2.167637 34 H 4.078282 3.319251 3.931871 11.139947 2.198877 35 H 2.833631 5.339210 7.229825 9.376910 2.852181 36 H 4.090126 5.569124 7.053739 11.120446 2.787201 37 H 3.282332 6.432986 8.041230 10.194920 3.518888 38 H 3.802461 1.946305 4.084368 9.738988 1.947701 39 H 5.318063 3.597329 5.010662 11.586594 2.724963 40 H 7.605236 6.133677 5.883576 15.106831 4.740373 41 H 7.619065 5.365855 5.930447 14.055128 4.728729 42 H 6.421036 3.239026 2.154771 12.877108 4.037737 43 H 3.364367 7.402746 8.757171 7.762406 5.882353 44 H 7.112656 2.106054 2.154269 11.849891 5.001583 45 H 4.121038 8.298458 9.917620 5.643105 7.162187 46 H 2.463224 5.791233 7.952035 5.661330 4.864703 47 H 5.861115 9.681861 11.444622 3.501361 8.947155 48 H 4.858516 7.658848 9.808112 3.502885 7.258751 11 12 13 14 15 11 C 0.000000 12 C 2.561708 0.000000 13 C 2.542693 2.545215 0.000000 14 C 1.539880 3.930145 3.091863 0.000000 15 C 1.512548 2.932157 3.900471 2.498981 0.000000 16 C 3.172363 3.119888 1.398455 3.835614 4.511515 17 C 3.593964 3.657052 1.400554 3.658961 4.952259 18 C 3.694645 4.482283 5.950936 4.304905 2.232344 19 C 4.456044 4.424629 2.458249 4.858039 5.851907 20 C 4.769525 4.824700 2.447694 4.713118 6.205569 21 C 4.945180 2.547042 3.673331 6.174962 5.473224 22 C 3.934270 4.639910 6.242753 4.770100 2.452427 23 C 5.093429 5.108290 2.803857 5.203381 6.558813 24 C 4.961893 5.594843 7.086148 5.364435 3.597778 25 C 5.687454 3.498310 4.297119 6.631430 6.185538 26 C 6.197207 6.731805 8.383691 6.645683 4.749418 27 C 5.243361 5.845842 7.101792 5.412928 4.136713 28 C 7.391019 7.857843 9.488605 7.725441 5.999046 29 C 6.608485 7.110724 8.372533 6.689712 5.525140 30 C 7.575308 8.030803 9.491211 7.751704 6.330981 31 C 8.952303 9.352396 10.791733 9.061523 7.744186 32 H 1.093126 2.830206 2.646126 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592016 34 H 2.785293 1.089087 2.835827 4.261409 3.158296 35 H 2.175969 4.215135 3.563079 1.090653 2.763102 36 H 2.180679 4.266102 2.720012 1.092640 3.454147 37 H 2.170804 4.725005 4.032925 1.093262 2.722915 38 H 3.239047 2.426876 2.754412 3.807102 3.775707 39 H 3.788295 3.891006 2.134817 3.679695 4.986201 40 H 5.162711 5.107688 3.433483 5.629075 6.487102 41 H 5.654534 5.731495 3.432511 5.422582 7.065217 42 H 5.136366 2.885005 3.972711 6.450851 5.660098 43 H 4.968137 5.525645 7.247293 5.806012 3.511950 44 H 6.536577 4.482275 5.099325 7.350679 7.022181 45 H 6.385052 6.908051 8.651338 6.952386 4.881164 46 H 4.591465 5.252285 6.259880 4.652644 3.729505 47 H 8.330033 8.757164 10.470850 8.700353 6.895241 48 H 7.068981 7.540046 8.619532 7.016868 6.153352 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678812 6.870418 0.000000 19 C 1.387713 2.791017 8.040609 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826826 4.349640 6.857181 4.593534 5.043076 22 C 6.702167 7.351727 1.374882 8.054161 8.616285 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953255 7.850798 1.474325 9.308457 9.221832 25 C 4.973772 4.409981 7.280154 5.658563 5.154702 26 C 9.168405 9.211492 2.517448 10.537464 10.579231 27 C 8.155949 7.634388 2.491056 9.463073 9.009647 28 C 10.365670 10.207872 3.789902 11.728025 11.589432 29 C 9.478289 8.804260 3.773234 10.769002 10.170134 30 C 10.512641 10.033030 4.287176 11.841238 11.411457 31 C 11.859788 11.252337 5.718799 13.174431 12.621746 32 H 2.750579 3.872432 4.322352 3.983354 4.840802 33 H 4.150655 4.513130 3.653171 5.485928 5.770759 34 H 2.899852 4.131426 4.827207 4.176266 5.125598 35 H 4.569998 3.870642 4.129192 5.591722 5.020390 36 H 3.370732 3.037174 5.372284 4.156456 3.878120 37 H 4.549314 4.661485 4.313425 5.514126 5.606588 38 H 4.046934 2.924403 4.970566 5.107530 4.249263 39 H 3.356869 1.083079 6.672141 3.874054 2.149508 40 H 2.155524 3.873951 8.685668 1.082994 3.416402 41 H 3.846108 2.168185 8.978288 3.405601 1.083818 42 H 3.751439 4.831395 7.133477 4.443770 5.402225 43 H 7.623886 8.393373 2.219406 8.964104 9.644113 44 H 5.864283 4.969814 7.982839 6.449179 5.625113 45 H 9.291638 9.602196 2.749738 10.662339 10.943589 46 H 7.397436 6.678699 2.680244 8.660185 8.042534 47 H 11.295027 11.236185 4.663917 12.665864 12.616380 48 H 9.816158 8.884915 4.639969 11.053194 10.218706 21 22 23 24 25 21 C 0.000000 22 C 6.941026 0.000000 23 C 5.127437 8.898304 0.000000 24 C 7.831881 2.544718 9.851222 0.000000 25 C 2.098711 7.726644 5.712705 7.950133 0.000000 26 C 8.877344 3.035047 11.155360 1.407179 9.067042 27 C 7.983693 3.787113 9.814764 1.406611 7.744732 28 C 9.905176 4.421380 12.262666 2.432044 9.878492 29 C 9.109885 4.971310 11.051681 2.432480 8.675307 30 C 10.017429 5.234046 12.223272 2.813015 9.706080 31 C 11.237628 6.641965 13.496274 4.244654 10.773675 32 H 4.989369 4.227439 4.858752 5.705449 6.083958 33 H 3.205891 3.879168 6.150498 4.670256 3.884039 34 H 2.655524 4.673320 5.116015 6.082241 4.152586 35 H 6.453422 4.889923 5.752294 4.938891 6.580812 36 H 6.207591 5.794615 4.344627 6.429721 6.651585 37 H 7.054069 4.629498 5.958910 5.384575 7.646479 38 H 3.703681 5.725033 5.154990 5.651512 3.171804 39 H 4.722286 7.343360 3.376707 7.483798 4.337891 40 H 5.106831 8.548041 2.165198 10.017778 6.407174 41 H 5.822222 9.490691 2.146914 9.898903 5.618241 42 H 1.080729 7.011283 5.210918 8.224987 3.157563 43 H 7.688526 1.079842 9.871259 2.952124 8.542171 44 H 3.143501 8.543299 6.314983 8.510405 1.081165 45 H 9.038305 2.737172 11.397888 2.167683 9.455326 46 H 7.382359 4.053941 8.913791 2.150205 7.038065 47 H 10.756669 5.079449 13.251067 3.414182 10.789809 48 H 9.427453 5.912515 11.204335 3.414830 8.764888 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406621 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831112 6.160179 8.101423 7.542368 8.420073 33 H 5.752422 4.977115 6.852455 6.213691 7.058501 34 H 7.113324 6.536615 8.329985 7.841871 8.659572 35 H 6.280438 4.732760 7.225757 5.923574 7.079457 36 H 7.727657 6.404287 8.792511 7.650067 8.765708 37 H 6.549335 5.583750 7.653570 6.841898 7.788158 38 H 6.978494 5.299797 7.830122 6.372437 7.572449 39 H 8.874021 7.088178 9.762804 8.165564 9.453976 40 H 11.187714 10.281410 12.427267 11.614865 12.630787 41 H 11.281666 9.557156 12.219874 10.640722 11.934807 42 H 9.202771 8.538125 10.311406 9.720976 10.554584 43 H 2.924733 4.330842 4.263978 5.333245 5.312513 44 H 9.624366 8.154835 10.322440 8.961713 10.023680 45 H 1.084417 3.408800 2.131951 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376025 3.257176 0.000000 34 H 10.020191 2.626129 1.778237 0.000000 35 H 8.324631 3.063788 4.287529 4.773463 0.000000 36 H 10.049472 2.500721 4.735947 4.551172 1.775448 37 H 9.102457 2.478698 4.868595 4.902410 1.773738 38 H 8.738260 4.050839 2.619380 3.475330 3.510716 39 H 10.604414 4.333889 4.555820 4.592604 3.574803 40 H 13.990824 4.506515 6.160347 4.656377 6.458383 41 H 13.082790 5.820446 6.625563 6.124854 5.583606 42 H 11.821347 4.953420 3.587923 2.556160 6.885651 43 H 6.649940 5.160487 4.728446 5.464098 5.942182 44 H 10.992523 7.016934 4.780553 5.205153 7.180928 45 H 4.589402 6.864729 5.945821 7.129107 6.746222 46 H 4.604349 5.594401 4.503832 6.038820 3.872081 47 H 2.681663 8.978657 7.733331 9.164322 8.246014 48 H 2.681907 8.069337 6.708050 8.365451 6.135956 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015108 4.840559 0.000000 39 H 3.198053 4.738570 2.436000 0.000000 40 H 4.954897 6.154727 6.085189 4.956961 0.000000 41 H 4.550115 6.315904 4.796661 2.499767 4.304357 42 H 6.468374 7.229552 4.532101 5.381408 4.740961 43 H 6.825212 5.583032 6.725895 8.406344 9.389938 44 H 7.342495 8.396730 3.698591 4.733754 7.232940 45 H 8.038090 6.764114 7.501077 9.376221 11.223596 46 H 5.573630 4.967400 4.400275 6.075948 9.531361 47 H 9.778397 8.569253 8.856063 10.817925 13.326902 48 H 7.894608 7.251657 6.459140 8.140045 11.957312 41 42 43 44 45 41 H 0.000000 42 H 6.270690 0.000000 43 H 10.537405 7.687389 0.000000 44 H 5.903767 4.173447 9.360295 0.000000 45 H 11.717044 9.241524 2.260311 10.094855 0.000000 46 H 8.543147 8.000088 4.804365 7.424642 4.302484 47 H 13.268720 11.115666 4.710895 11.239846 2.453575 48 H 10.585831 10.127671 6.354859 8.932616 4.963325 46 47 48 46 H 0.000000 47 H 4.961734 0.000000 48 H 2.479040 4.310116 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691008 0.0621375 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6599494429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3365 2828. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1635 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 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 0.000000608 -0.000003004 -0.000002119 2 9 0.000000347 -0.000002506 -0.000000737 3 9 -0.000000157 0.000000635 -0.000000142 4 8 -0.000000254 0.000001227 0.000000489 5 7 -0.000000476 -0.000000996 0.000002820 6 7 0.000000233 -0.000000233 -0.000001344 7 7 -0.000000170 0.000000373 0.000003266 8 7 -0.000000465 -0.000001495 0.000005205 9 7 -0.000000312 0.000003111 -0.000000072 10 6 -0.000000002 -0.000000088 0.000000070 11 6 0.000000179 -0.000000423 -0.000001544 12 6 0.000000108 -0.000001492 0.000001282 13 6 -0.000000192 0.000000102 -0.000000026 14 6 0.000000214 0.000000906 -0.000002761 15 6 0.000000226 -0.000000784 -0.000001518 16 6 0.000000225 -0.000001088 -0.000000424 17 6 -0.000000089 0.000001533 0.000000540 18 6 0.000000278 -0.000000815 -0.000001500 19 6 0.000000378 -0.000000959 -0.000000207 20 6 -0.000000217 0.000001773 0.000000223 21 6 -0.000000268 -0.000001848 0.000003892 22 6 0.000000567 -0.000002357 -0.000001799 23 6 -0.000000113 0.000000475 -0.000000081 24 6 0.000000206 -0.000000051 -0.000001112 25 6 -0.000000589 -0.000000139 0.000005022 26 6 0.000000218 -0.000000799 -0.000001336 27 6 -0.000000149 0.000001507 -0.000000689 28 6 0.000000138 -0.000000021 -0.000000949 29 6 -0.000000296 0.000002338 -0.000000410 30 6 -0.000000092 0.000001610 -0.000000633 31 6 -0.000000416 0.000002382 -0.000000246 32 1 0.000000462 -0.000001387 -0.000002047 33 1 0.000000026 -0.000001375 0.000001384 34 1 0.000000237 -0.000002476 0.000000836 35 1 0.000000021 0.000001944 -0.000002341 36 1 0.000000200 0.000001314 -0.000002728 37 1 0.000000367 0.000000645 -0.000003880 38 1 -0.000000416 0.000001422 0.000001722 39 1 -0.000000399 0.000002522 0.000000629 40 1 0.000000307 -0.000001955 -0.000000696 41 1 -0.000000484 0.000002865 0.000000485 42 1 0.000000066 -0.000003090 0.000003216 43 1 0.000000706 -0.000003267 -0.000002027 44 1 -0.000000788 0.000000864 0.000005799 45 1 0.000000456 -0.000001964 -0.000001784 46 1 -0.000000190 0.000002079 -0.000000491 47 1 0.000000231 -0.000000546 -0.000001234 48 1 -0.000000471 0.000003530 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005799 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000053 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -6.91D-11 DEPred=-1.87D-12 R= 3.69D+01 Trust test= 3.69D+01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00059 0.00240 0.00306 0.00341 0.00521 Eigenvalues --- 0.00728 0.00965 0.01370 0.01414 0.01475 Eigenvalues --- 0.01743 0.01789 0.01890 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02129 Eigenvalues --- 0.02133 0.02148 0.02162 0.02171 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02272 0.02396 Eigenvalues --- 0.02446 0.02597 0.02937 0.03766 0.04762 Eigenvalues --- 0.04885 0.04898 0.05359 0.05511 0.05622 Eigenvalues --- 0.05662 0.05828 0.05847 0.06518 0.07280 Eigenvalues --- 0.07912 0.08251 0.08313 0.09425 0.12730 Eigenvalues --- 0.13888 0.15025 0.15679 0.15981 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16012 0.16074 0.16130 0.16379 0.17044 Eigenvalues --- 0.18048 0.18861 0.19566 0.20120 0.21984 Eigenvalues --- 0.22447 0.22695 0.23086 0.23945 0.24038 Eigenvalues --- 0.24235 0.24525 0.24834 0.24917 0.25001 Eigenvalues --- 0.25099 0.25476 0.25758 0.26059 0.26527 Eigenvalues --- 0.27042 0.28063 0.28609 0.29288 0.30339 Eigenvalues --- 0.31539 0.31902 0.34024 0.34373 0.34431 Eigenvalues --- 0.34536 0.34687 0.34710 0.34821 0.35076 Eigenvalues --- 0.35379 0.35437 0.35458 0.35536 0.35597 Eigenvalues --- 0.35631 0.35669 0.35690 0.35934 0.36087 Eigenvalues --- 0.36432 0.40754 0.41164 0.41319 0.41936 Eigenvalues --- 0.42008 0.42959 0.44076 0.44420 0.45021 Eigenvalues --- 0.45667 0.46164 0.46397 0.46873 0.47110 Eigenvalues --- 0.47175 0.48036 0.48508 0.49405 0.50645 Eigenvalues --- 0.51239 0.53132 0.53730 0.55075 0.59479 Eigenvalues --- 0.62771 0.63467 1.25446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.75608002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19061 0.80939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 -0.00000 0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 -0.00000 0.00000 3.25831 R3 2.57355 -0.00000 -0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 0.00000 -0.00000 -0.00000 2.54908 R5 2.67485 -0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 0.00000 -0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 -0.00000 0.00000 2.57517 R8 2.75585 0.00000 0.00000 -0.00000 0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00000 2.54598 R10 2.45606 0.00000 0.00000 -0.00000 0.00000 2.45606 R11 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 -0.00000 0.00000 0.00000 2.50774 R13 2.50904 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D116 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D119 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D120 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D121 0.00084 -0.00000 0.00000 -0.00000 0.00000 0.00084 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 -0.00000 0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.036285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762183 -1.783531 2.572791 2 9 0 -3.576471 -1.129716 1.747053 3 9 0 -7.050838 -1.125936 -1.413783 4 8 0 -0.882216 0.268573 -1.283754 5 7 0 -2.117481 2.064327 0.707254 6 7 0 1.550362 -1.022607 0.242032 7 7 0 -1.795744 2.769054 -0.413842 8 7 0 -3.443672 3.817749 0.728130 9 7 0 8.663262 1.007571 -1.653304 10 6 0 -1.572422 -0.219489 -0.148425 11 6 0 -0.893761 -1.578006 0.258953 12 6 0 -1.438359 0.809797 1.010056 13 6 0 -3.058139 -0.467457 -0.480937 14 6 0 -0.817300 -2.549115 -0.933662 15 6 0 0.478716 -1.404450 0.870497 16 6 0 -3.987074 -0.905985 0.467983 17 6 0 -3.548084 -0.264551 -1.777214 18 6 0 2.664476 -0.994270 1.064311 19 6 0 -5.327154 -1.134711 0.189383 20 6 0 -4.885616 -0.480225 -2.109239 21 6 0 -3.100481 2.706249 1.368165 22 6 0 2.424364 -1.375901 2.363158 23 6 0 -5.753087 -0.911889 -1.114458 24 6 0 3.959095 -0.571842 0.499378 25 6 0 -2.622202 3.805621 -0.354395 26 6 0 5.141411 -0.590332 1.262228 27 6 0 4.027003 -0.135992 -0.836278 28 6 0 6.350591 -0.185668 0.714921 29 6 0 5.231569 0.270619 -1.394832 30 6 0 6.404922 0.249299 -0.621655 31 6 0 7.650257 0.667342 -1.190839 32 1 0 -1.534553 -2.018723 1.027119 33 1 0 -0.379195 1.023451 1.166856 34 1 0 -1.867227 0.423446 1.933590 35 1 0 -0.166814 -2.147251 -1.711414 36 1 0 -1.809838 -2.719509 -1.357566 37 1 0 -0.415213 -3.511146 -0.604964 38 1 0 -1.068597 1.226579 -1.351997 39 1 0 -2.850940 0.064397 -2.538032 40 1 0 -6.007390 -1.472758 0.961316 41 1 0 -5.252354 -0.319698 -3.116411 42 1 0 -3.521790 2.338452 2.292935 43 1 0 3.113647 -1.437581 3.192099 44 1 0 -2.624495 4.573633 -1.115362 45 1 0 5.123577 -0.927105 2.292872 46 1 0 3.119901 -0.119844 -1.428013 47 1 0 7.254453 -0.205572 1.313693 48 1 0 5.270315 0.605515 -2.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464665 0.000000 3 F 8.795936 4.697033 0.000000 4 O 4.667774 4.289523 6.325619 0.000000 5 N 5.155454 3.662204 6.246166 2.952071 0.000000 6 N 2.575397 5.344247 8.759739 3.148429 4.816499 7 N 6.015729 4.800090 6.617163 2.800659 1.362722 8 N 7.243365 5.053043 6.483784 4.817197 2.198569 9 N 9.384944 12.881827 15.860080 9.581171 11.086631 10 C 3.911729 2.904748 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396250 2.406228 3.868469 12 C 3.742977 2.979328 6.412642 2.421524 1.458335 13 C 5.064796 2.381427 4.152763 2.433289 2.950689 14 C 3.921236 4.100482 6.411938 2.840095 5.066254 15 C 1.766878 4.157929 7.873353 3.048268 4.335816 16 C 5.268372 1.361863 3.602231 3.753440 3.517866 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279642 10.027243 4.437027 5.687673 19 C 6.571273 2.343342 2.353997 4.888437 4.561144 20 C 7.451016 4.123916 2.364062 4.155639 4.697867 21 C 6.043957 3.883909 6.166863 4.230324 1.347277 22 C 1.724226 6.037401 10.203294 5.190157 5.933426 23 C 7.536863 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658504 11.188648 5.227251 6.627019 25 C 7.159686 5.448326 6.712330 4.049934 2.100940 26 C 4.724293 8.747997 12.493952 6.595743 7.748982 27 C 4.999519 8.091594 11.136968 4.946143 6.706607 28 C 6.102061 10.025122 13.601977 7.517615 8.761894 29 C 6.319571 9.455895 12.361563 6.114794 7.851413 30 C 6.795394 10.350877 13.549030 7.317180 8.814288 31 C 8.222971 11.743085 14.811743 8.542292 10.048036 32 H 2.778383 2.340528 6.097907 3.316233 4.136837 33 H 3.340441 3.898118 7.469295 2.613113 2.077569 34 H 3.491866 2.317028 6.362021 3.368313 2.063738 35 H 4.398834 4.962069 6.965734 2.555562 5.233780 36 H 4.789473 3.909871 5.478204 3.129627 5.219503 37 H 3.803819 4.603992 7.097530 3.868478 5.975411 38 H 5.274133 4.630947 6.428480 0.978351 2.458149 39 H 6.526102 4.507134 4.507768 2.343240 3.881954 40 H 6.965669 2.577678 2.617282 5.860032 5.263735 41 H 8.407406 5.207494 2.604517 4.775227 5.489209 42 H 5.951596 3.511291 6.180284 4.903514 2.135793 43 H 2.456137 6.851323 11.163692 6.237880 6.767756 44 H 8.092317 6.451966 7.222648 4.647304 3.142548 45 H 4.453491 8.719508 12.727734 7.091647 7.993483 46 H 4.932861 7.479457 10.220389 4.023509 6.063014 47 H 6.798886 10.878913 14.592036 8.554351 9.661954 48 H 7.142470 9.934175 12.483290 6.266659 8.156135 6 7 8 9 10 6 N 0.000000 7 N 5.099342 0.000000 8 N 6.971780 2.262637 0.000000 9 N 7.635920 10.678478 12.654887 0.000000 10 C 3.247959 3.008606 4.535329 10.418232 0.000000 11 C 2.506490 4.490341 5.986347 10.083582 1.572294 12 C 3.588874 2.448244 3.626091 10.448700 1.555467 13 C 4.697782 3.474643 4.469168 11.871874 1.542532 14 C 3.052589 5.432356 7.084938 10.151302 2.571763 15 C 1.299691 4.923498 6.532745 8.897989 2.578663 16 C 5.543271 4.368691 4.761998 12.968907 2.584914 17 C 5.535896 3.759287 4.790910 12.278054 2.560903 18 C 1.384990 6.020059 7.783188 6.883184 4.474631 19 C 6.878631 5.298502 5.325843 14.272933 3.879402 20 C 6.873461 4.793694 5.348125 13.637944 3.858760 21 C 6.066538 2.209487 1.327726 12.263785 3.632485 22 C 2.321180 6.534653 8.005071 7.793379 4.860004 23 C 7.429177 5.449841 5.576557 14.553548 4.346331 24 C 2.464024 6.716676 8.609402 5.409045 5.580456 25 C 6.409196 1.327040 1.358978 11.699484 4.164849 26 C 3.758098 7.887890 9.665407 4.843248 6.870446 27 C 2.842990 6.520899 8.595954 4.844602 5.642134 28 C 4.895538 8.738837 10.580884 3.518630 7.969984 29 C 4.231199 7.522476 9.609834 3.519435 6.934554 30 C 5.092195 8.581566 10.561750 2.596031 8.005107 31 C 6.489820 9.708133 11.691141 1.164392 9.323675 32 H 3.335462 5.006736 6.148052 10.969893 2.149554 33 H 2.960548 2.748153 4.170324 9.472042 2.167638 34 H 4.078278 3.319251 3.931870 11.139938 2.198877 35 H 2.833631 5.339210 7.229827 9.376914 2.852181 36 H 4.090126 5.569124 7.053742 11.120450 2.787201 37 H 3.282333 6.432987 8.041232 10.194927 3.518888 38 H 3.802461 1.946307 4.084369 9.738985 1.947701 39 H 5.318062 3.597331 5.010668 11.586594 2.724963 40 H 7.605236 6.133677 5.883577 15.106829 4.740374 41 H 7.619065 5.365857 5.930454 14.055130 4.728729 42 H 6.421032 3.239027 2.154770 12.877093 4.037738 43 H 3.364367 7.402751 8.757173 7.762404 5.882355 44 H 7.112654 2.106054 2.154269 11.849879 5.001584 45 H 4.121036 8.298488 9.917652 5.643105 7.162197 46 H 2.463226 5.791187 7.951986 5.661330 4.864687 47 H 5.861114 9.681882 11.444644 3.501361 8.947162 48 H 4.858517 7.658807 9.808065 3.502885 7.258739 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091864 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835617 4.511515 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482282 5.950937 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858041 5.851907 20 C 4.769525 4.824701 2.447694 4.713118 6.205569 21 C 4.945180 2.547042 3.673334 6.174964 5.473223 22 C 3.934270 4.639912 6.242755 4.770099 2.452427 23 C 5.093429 5.108291 2.803857 5.203382 6.558813 24 C 4.961894 5.594839 7.086148 5.364435 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197206 6.731814 8.383695 6.645675 4.749417 27 C 5.243363 5.845822 7.101786 5.412939 4.136714 28 C 7.391018 7.857849 9.488608 7.725436 5.999045 29 C 6.608486 7.110705 8.372527 6.689723 5.525141 30 C 7.575308 8.030796 9.491210 7.751707 6.330981 31 C 8.952303 9.352388 10.791731 9.061526 7.744186 32 H 1.093126 2.830207 2.646125 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592015 34 H 2.785293 1.089087 2.835828 4.261409 3.158294 35 H 2.175969 4.215134 3.563081 1.090653 2.763102 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032925 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775708 39 H 3.788293 3.891007 2.134816 3.679693 4.986200 40 H 5.162712 5.107688 3.433483 5.629078 6.487102 41 H 5.654534 5.731496 3.432511 5.422582 7.065217 42 H 5.136367 2.885005 3.972714 6.450853 5.660097 43 H 4.968137 5.525647 7.247295 5.806011 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022181 45 H 6.385050 6.908071 8.651345 6.952371 4.881162 46 H 4.591468 5.252251 6.259870 4.652665 3.729507 47 H 8.330032 8.757176 10.470856 8.700344 6.895240 48 H 7.068983 7.540019 8.619524 7.016885 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678812 6.870419 0.000000 19 C 1.387713 2.791017 8.040608 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826828 4.349645 6.857178 4.593536 5.043081 22 C 6.702168 7.351729 1.374882 8.054161 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953254 7.850799 1.474325 9.308456 9.221833 25 C 4.973773 4.409985 7.280154 5.658563 5.154706 26 C 9.168408 9.211496 2.517448 10.537467 10.579234 27 C 8.155944 7.634384 2.491056 9.463069 9.009645 28 C 10.365672 10.207875 3.789901 11.728027 11.589435 29 C 9.478284 8.804256 3.773234 10.768998 10.170132 30 C 10.512639 10.033029 4.287176 11.841236 11.411457 31 C 11.859786 11.252337 5.718799 13.174430 12.621746 32 H 2.750578 3.872430 4.322352 3.983354 4.840800 33 H 4.150655 4.513131 3.653170 5.485929 5.770760 34 H 2.899852 4.131426 4.827204 4.176267 5.125598 35 H 4.570000 3.870643 4.129191 5.591724 5.020392 36 H 3.370735 3.037174 5.372283 4.156459 3.878120 37 H 4.549315 4.661484 4.313424 5.514127 5.606588 38 H 4.046933 2.924403 4.970568 5.107529 4.249262 39 H 3.356869 1.083079 6.672141 3.874054 2.149508 40 H 2.155524 3.873951 8.685667 1.082994 3.416402 41 H 3.846108 2.168185 8.978289 3.405601 1.083818 42 H 3.751441 4.831400 7.133473 4.443774 5.402231 43 H 7.623887 8.393374 2.219406 8.964104 9.644114 44 H 5.864283 4.969817 7.982840 6.449179 5.625117 45 H 9.291644 9.602202 2.749737 10.662343 10.943593 46 H 7.397427 6.678691 2.680244 8.660178 8.042528 47 H 11.295031 11.236190 4.663917 12.665868 12.616385 48 H 9.816151 8.884908 4.639969 11.053188 10.218702 21 22 23 24 25 21 C 0.000000 22 C 6.941028 0.000000 23 C 5.127441 8.898304 0.000000 24 C 7.831876 2.544718 9.851222 0.000000 25 C 2.098710 7.726648 5.712708 7.950131 0.000000 26 C 8.877356 3.035047 11.155363 1.407179 9.067059 27 C 7.983666 3.787112 9.814761 1.406611 7.744704 28 C 9.905184 4.421379 12.262668 2.432044 9.878503 29 C 9.109857 4.971309 11.051678 2.432480 8.675278 30 C 10.017418 5.234045 12.223272 2.813015 9.706071 31 C 11.237616 6.641964 13.496274 4.244653 10.773664 32 H 4.989369 4.227439 4.858751 5.705449 6.083958 33 H 3.205890 3.879172 6.150499 4.670252 3.884038 34 H 2.655524 4.673322 5.116016 6.082236 4.152586 35 H 6.453423 4.889921 5.752297 4.938891 6.580814 36 H 6.207594 5.794613 4.344629 6.429721 6.651587 37 H 7.054070 4.629495 5.958911 5.384576 7.646480 38 H 3.703682 5.725038 5.154989 5.651513 3.171806 39 H 4.722291 7.343361 3.376707 7.483799 4.337896 40 H 5.106833 8.548042 2.165198 10.017777 6.407174 41 H 5.822228 9.490692 2.146914 9.898904 5.618246 42 H 1.080729 7.011283 5.210923 8.224980 3.157562 43 H 7.688527 1.079842 9.871259 2.952124 8.542175 44 H 3.143500 8.543303 6.314985 8.510403 1.081165 45 H 9.038334 2.737172 11.397892 2.167683 9.455359 46 H 7.382314 4.053940 8.913785 2.150205 7.038016 47 H 10.756687 5.079449 13.251071 3.414182 10.789832 48 H 9.427412 5.912514 11.204331 3.414830 8.764842 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831111 6.160181 8.101423 7.542370 8.420074 33 H 5.752433 4.977091 6.852462 6.213668 7.058493 34 H 7.113332 6.536596 8.329989 7.841853 8.659565 35 H 6.280430 4.732772 7.225751 5.923585 7.079459 36 H 7.727650 6.404296 8.792506 7.650076 8.765710 37 H 6.549323 5.583767 7.653562 6.841914 7.788162 38 H 6.978505 5.299783 7.830130 6.372424 7.572447 39 H 8.874025 7.088174 9.762807 8.165561 9.453976 40 H 11.187716 10.281406 12.427268 11.614861 12.630786 41 H 11.281669 9.557155 12.219877 10.640721 11.934808 42 H 9.202782 8.538098 10.311412 9.720949 10.554573 43 H 2.924733 4.330840 4.263977 5.333243 5.312511 44 H 9.624384 8.154807 10.322454 8.961683 10.023671 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376016 3.257177 0.000000 34 H 10.020182 2.626129 1.778237 0.000000 35 H 8.324634 3.063788 4.287528 4.773463 0.000000 36 H 10.049475 2.500721 4.735947 4.551172 1.775448 37 H 9.102462 2.478698 4.868595 4.902409 1.773738 38 H 8.738257 4.050839 2.619381 3.475330 3.510715 39 H 10.604414 4.333886 4.555820 4.592604 3.574803 40 H 13.990822 4.506515 6.160347 4.656377 6.458386 41 H 13.082791 5.820444 6.625564 6.124855 5.583608 42 H 11.821333 4.953421 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728450 5.464099 5.942180 44 H 10.992512 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864726 5.945846 7.129125 6.746207 46 H 4.604349 5.594404 4.503792 6.038790 3.872105 47 H 2.681663 8.978656 7.733346 9.164332 8.246005 48 H 2.681907 8.069340 6.708017 8.365426 6.135974 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015106 4.840559 0.000000 39 H 3.198051 4.738568 2.435999 0.000000 40 H 4.954901 6.154730 6.085188 4.956961 0.000000 41 H 4.550114 6.315904 4.796660 2.499768 4.304356 42 H 6.468377 7.229553 4.532102 5.381413 4.740963 43 H 6.825211 5.583029 6.725900 8.406345 9.389939 44 H 7.342496 8.396731 3.698592 4.733759 7.232939 45 H 8.038076 6.764091 7.501096 9.376227 11.223601 46 H 5.573648 4.967432 4.400244 6.075939 9.531354 47 H 9.778388 8.569238 8.856078 10.817931 13.326905 48 H 7.894624 7.251684 6.459116 8.140038 11.957306 41 42 43 44 45 41 H 0.000000 42 H 6.270696 0.000000 43 H 10.537406 7.687389 0.000000 44 H 5.903772 4.173447 9.360299 0.000000 45 H 11.717049 9.241550 2.260313 10.094890 0.000000 46 H 8.543143 8.000046 4.804363 7.424592 4.302484 47 H 13.268724 11.115682 4.710895 11.239871 2.453575 48 H 10.585829 10.127631 6.354856 8.932567 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6598978283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1635 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000002882 -0.000002071 2 9 0.000000411 -0.000002524 -0.000000659 3 9 -0.000000087 0.000000646 -0.000000128 4 8 -0.000000256 0.000001329 0.000000555 5 7 -0.000000235 -0.000001084 0.000002842 6 7 0.000000141 -0.000000093 -0.000001309 7 7 -0.000000407 0.000000237 0.000003508 8 7 -0.000000402 -0.000001393 0.000005069 9 7 -0.000000389 0.000003089 -0.000000050 10 6 -0.000000015 -0.000000085 0.000000077 11 6 0.000000247 -0.000000432 -0.000001578 12 6 0.000000043 -0.000001425 0.000001254 13 6 -0.000000035 0.000000125 0.000000038 14 6 0.000000197 0.000000963 -0.000002714 15 6 0.000000311 -0.000000955 -0.000001593 16 6 0.000000202 -0.000001088 -0.000000371 17 6 -0.000000214 0.000001548 0.000000379 18 6 0.000000305 -0.000000867 -0.000001468 19 6 0.000000183 -0.000000967 -0.000000388 20 6 -0.000000260 0.000001755 0.000000283 21 6 -0.000000227 -0.000001997 0.000003752 22 6 0.000000528 -0.000002421 -0.000001832 23 6 -0.000000060 0.000000476 -0.000000045 24 6 0.000000149 -0.000000044 -0.000001148 25 6 -0.000000598 0.000000039 0.000004909 26 6 0.000000269 -0.000000768 -0.000001352 27 6 -0.000000122 0.000001504 -0.000000665 28 6 0.000000129 0.000000046 -0.000001106 29 6 -0.000000218 0.000002319 -0.000000364 30 6 -0.000000114 0.000001592 -0.000000583 31 6 -0.000000349 0.000002391 -0.000000253 32 1 0.000000430 -0.000001412 -0.000001997 33 1 0.000000031 -0.000001404 0.000001354 34 1 0.000000224 -0.000002505 0.000000877 35 1 0.000000020 0.000001933 -0.000002343 36 1 0.000000164 0.000001306 -0.000002755 37 1 0.000000380 0.000000629 -0.000003887 38 1 -0.000000381 0.000001413 0.000001692 39 1 -0.000000404 0.000002525 0.000000613 40 1 0.000000339 -0.000001952 -0.000000683 41 1 -0.000000444 0.000002866 0.000000524 42 1 0.000000034 -0.000003137 0.000003310 43 1 0.000000681 -0.000003274 -0.000002019 44 1 -0.000000803 0.000000907 0.000005790 45 1 0.000000460 -0.000001963 -0.000001740 46 1 -0.000000217 0.000002063 -0.000000507 47 1 0.000000210 -0.000000539 -0.000001228 48 1 -0.000000469 0.000003510 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005790 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000011 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= 5.64D-11 DEPred=-1.04D-11 R=-5.44D+00 Trust test=-5.44D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 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 --- 0.00060 0.00239 0.00299 0.00332 0.00521 Eigenvalues --- 0.00725 0.00964 0.01373 0.01405 0.01474 Eigenvalues --- 0.01743 0.01787 0.01888 0.02001 0.02017 Eigenvalues --- 0.02081 0.02088 0.02113 0.02121 0.02129 Eigenvalues --- 0.02132 0.02148 0.02162 0.02170 0.02190 Eigenvalues --- 0.02202 0.02227 0.02236 0.02273 0.02397 Eigenvalues --- 0.02446 0.02604 0.02948 0.03765 0.04769 Eigenvalues --- 0.04889 0.05000 0.05361 0.05512 0.05623 Eigenvalues --- 0.05676 0.05825 0.05855 0.06530 0.07283 Eigenvalues --- 0.07917 0.08277 0.08349 0.09424 0.12720 Eigenvalues --- 0.14070 0.15023 0.15709 0.15982 0.15995 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16007 Eigenvalues --- 0.16012 0.16075 0.16136 0.16423 0.17034 Eigenvalues --- 0.18037 0.18906 0.19697 0.20190 0.21991 Eigenvalues --- 0.22443 0.22720 0.23082 0.23937 0.24046 Eigenvalues --- 0.24238 0.24533 0.24846 0.24919 0.25002 Eigenvalues --- 0.25100 0.25478 0.25760 0.26080 0.26491 Eigenvalues --- 0.27054 0.28123 0.28614 0.29285 0.30383 Eigenvalues --- 0.31578 0.31936 0.33984 0.34408 0.34466 Eigenvalues --- 0.34537 0.34694 0.34703 0.34819 0.35104 Eigenvalues --- 0.35418 0.35439 0.35462 0.35535 0.35609 Eigenvalues --- 0.35645 0.35677 0.35710 0.35935 0.36090 Eigenvalues --- 0.36379 0.40773 0.41182 0.41488 0.41931 Eigenvalues --- 0.42024 0.42995 0.44271 0.44344 0.45039 Eigenvalues --- 0.45660 0.46163 0.46411 0.46954 0.47113 Eigenvalues --- 0.47189 0.48053 0.48493 0.49506 0.50640 Eigenvalues --- 0.51268 0.53087 0.53735 0.55139 0.59473 Eigenvalues --- 0.62741 0.63435 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.09036577D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.95507953D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 0.00000 -0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 -0.00000 0.00000 -0.00000 -0.00000 2.67485 R6 1.84882 0.00000 0.00000 0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 0.00000 0.00000 0.00000 2.75585 R9 2.54598 0.00000 0.00000 0.00000 0.00000 2.54598 R10 2.45606 -0.00000 0.00000 -0.00000 -0.00000 2.45606 R11 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R12 2.50774 0.00000 0.00000 0.00000 0.00000 2.50774 R13 2.50904 -0.00000 0.00000 -0.00000 -0.00000 2.50904 R14 2.56810 0.00000 0.00000 0.00000 0.00000 2.56810 R15 2.20038 0.00000 0.00000 0.00000 0.00000 2.20038 R16 2.97120 -0.00000 0.00000 -0.00000 -0.00000 2.97120 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 2.90995 -0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 -0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R23 2.05808 -0.00000 0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 -0.00000 0.00000 -0.00000 -0.00000 2.64666 R26 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 0.00000 -0.00000 -0.00000 2.06597 R29 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R31 2.04672 0.00000 0.00000 0.00000 0.00000 2.04672 R32 2.59815 0.00000 0.00000 0.00000 0.00000 2.59815 R33 2.78607 0.00000 0.00000 0.00000 0.00000 2.78607 R34 2.62602 -0.00000 0.00000 -0.00000 -0.00000 2.62602 R35 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R36 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65918 -0.00000 0.00000 -0.00000 -0.00000 2.65918 R41 2.65811 0.00000 0.00000 0.00000 0.00000 2.65811 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R45 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 0.00000 -0.00000 -0.00000 2.04919 R49 2.65573 -0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R51 2.70541 -0.00000 0.00000 -0.00000 -0.00000 2.70540 A1 1.55760 0.00000 0.00000 -0.00000 -0.00000 1.55760 A2 1.87621 -0.00000 0.00000 -0.00000 -0.00000 1.87621 A3 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A4 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A5 2.27547 -0.00000 0.00000 -0.00000 -0.00000 2.27547 A6 1.96297 0.00000 0.00000 -0.00000 -0.00000 1.96297 A7 1.79267 -0.00000 0.00000 -0.00000 -0.00000 1.79267 A8 1.79289 0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 0.00000 0.00000 0.00000 0.00000 1.87053 A10 1.90412 0.00000 0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 -0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 -0.00000 0.00000 -0.00000 -0.00000 1.91939 A13 1.90996 0.00000 0.00000 0.00000 0.00000 1.90996 A14 1.92830 -0.00000 0.00000 -0.00000 -0.00000 1.92830 A15 1.94514 0.00000 0.00000 0.00000 0.00000 1.94514 A16 1.97935 -0.00000 0.00000 -0.00000 -0.00000 1.97935 A17 1.85189 -0.00000 0.00000 -0.00000 -0.00000 1.85189 A18 1.91818 0.00000 0.00000 0.00000 0.00000 1.91818 A19 1.89558 -0.00000 0.00000 -0.00000 -0.00000 1.89558 A20 1.86926 -0.00000 0.00000 -0.00000 -0.00000 1.86926 A21 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A22 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A24 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A25 1.94215 -0.00000 0.00000 -0.00000 -0.00000 1.94215 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.14591 -0.00000 0.00000 -0.00000 -0.00000 2.14591 A28 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A29 2.02760 0.00000 0.00000 0.00000 0.00000 2.02760 A30 1.92788 0.00000 0.00000 0.00000 0.00000 1.92788 A31 1.93233 -0.00000 0.00000 -0.00000 -0.00000 1.93233 A32 1.91808 -0.00000 0.00000 -0.00000 -0.00000 1.91808 A33 1.89925 -0.00000 0.00000 -0.00000 -0.00000 1.89925 A34 1.89577 -0.00000 0.00000 -0.00000 -0.00000 1.89577 A35 1.88968 0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10655 -0.00000 0.00000 0.00000 0.00000 2.10655 A38 2.19739 0.00000 0.00000 -0.00000 -0.00000 2.19739 A39 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 A41 2.16146 0.00000 0.00000 0.00000 0.00000 2.16146 A42 2.13334 -0.00000 0.00000 -0.00000 -0.00000 2.13334 A43 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 A44 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A45 1.99842 -0.00000 0.00000 -0.00000 -0.00000 1.99842 A46 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A47 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A48 2.04646 -0.00000 0.00000 -0.00000 -0.00000 2.04646 A49 2.11168 0.00000 0.00000 -0.00000 -0.00000 2.11168 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A52 2.12087 0.00000 0.00000 -0.00000 -0.00000 2.12087 A53 2.09481 0.00000 0.00000 0.00000 0.00000 2.09481 A54 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A55 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A56 2.21008 0.00000 0.00000 0.00000 0.00000 2.21008 A57 1.92713 -0.00000 0.00000 0.00000 0.00000 1.92713 A58 2.10425 0.00000 0.00000 0.00000 0.00000 2.10425 A59 2.25180 -0.00000 0.00000 -0.00000 -0.00000 2.25180 A60 2.06876 0.00000 0.00000 0.00000 0.00000 2.06876 A61 2.08443 0.00000 0.00000 0.00000 0.00000 2.08443 A62 2.12999 -0.00000 0.00000 -0.00000 -0.00000 2.12999 A63 2.12504 -0.00000 0.00000 -0.00000 -0.00000 2.12504 A64 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A65 2.06949 -0.00000 0.00000 -0.00000 -0.00000 2.06949 A66 2.00326 0.00000 0.00000 0.00000 0.00000 2.00326 A67 2.12311 -0.00000 0.00000 -0.00000 -0.00000 2.12311 A68 2.15680 0.00000 0.00000 0.00000 0.00000 2.15680 A69 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A70 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A71 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 A72 2.11128 -0.00000 0.00000 -0.00000 -0.00000 2.11128 A73 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A74 2.09710 0.00000 0.00000 0.00000 0.00000 2.09710 A75 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A76 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A77 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A78 2.09268 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-0.07418 -0.00000 0.00000 -0.00000 -0.00000 -0.07419 D68 3.02730 -0.00000 0.00000 -0.00000 -0.00000 3.02730 D69 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13591 0.00000 0.00000 -0.00000 -0.00000 3.13591 D72 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00475 D73 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D74 0.00732 0.00000 0.00000 -0.00000 -0.00000 0.00732 D75 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12976 0.00000 0.00000 0.00000 0.00000 -3.12976 D77 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D78 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D79 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D80 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D81 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D82 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D83 3.13285 -0.00000 0.00000 -0.00000 -0.00000 3.13285 D84 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D85 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D86 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D87 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D88 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D89 -3.08077 0.00000 0.00000 0.00000 0.00000 -3.08077 D90 0.06144 -0.00000 0.00000 0.00000 0.00000 0.06144 D91 0.06306 0.00000 0.00000 0.00000 0.00000 0.06306 D92 -3.07791 -0.00000 0.00000 0.00000 0.00000 -3.07791 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D97 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D98 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 D99 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D100 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D101 -3.13852 -0.00000 0.00000 -0.00000 -0.00000 -3.13852 D102 0.00761 -0.00000 0.00000 -0.00000 -0.00000 0.00761 D103 0.00247 0.00000 0.00000 0.00000 0.00000 0.00247 D104 -3.13460 0.00000 0.00000 0.00000 0.00000 -3.13460 D105 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D106 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D107 -0.00188 0.00000 0.00000 -0.00000 -0.00000 -0.00188 D108 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D109 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D110 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D111 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D112 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D113 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D114 -3.14045 -0.00000 0.00000 -0.00000 -0.00000 -3.14045 D115 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D116 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D119 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D120 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D121 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.281217D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7669 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3619 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3489 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4155 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3627 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4583 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3473 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2997 -DE/DX = 0.0 ! ! R11 R(6,18) 1.385 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3277 -DE/DX = 0.0 ! ! R14 R(8,25) 1.359 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1644 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5723 -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) 1.5125 -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) 1.0933 -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) 1.4072 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4066 -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) 1.0832 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4066 -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) 1.4316 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2438 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.499 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3809 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2345 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3751 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.47 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7124 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7252 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1737 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.098 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.621 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.973 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4324 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4833 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4482 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4082 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1052 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9038 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6086 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1009 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9913 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2544 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3293 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6667 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2773 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2473 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9517 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8746 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1732 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4591 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7146 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.898 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.819 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6194 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2708 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3673 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6967 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.901 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2445 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9127 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8428 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2314 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9687 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7985 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.501 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9951 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5038 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2534 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9905 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7561 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4592 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5171 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0237 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5476 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.823 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6284 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4162 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5649 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0188 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5314 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4291 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0394 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7557 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6715 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5728 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7785 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6453 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5757 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9651 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3642 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6703 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9675 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8772 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1552 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9092 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2123 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8784 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9015 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2462 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8522 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6837 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1106 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2056 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9789 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9802 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3777 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3499 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1972 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6685 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.2475 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.2123 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.5203 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.88 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1103 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.6675 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1125 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0777 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.0811 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.1389 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3291 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1641 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8152 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0207 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.3282 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4467 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.294 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2953 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5913 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3549 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8995 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3538 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9885 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4514 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8086 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9377 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.7185 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9903 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.407 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7509 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5403 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0567 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2871 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9959 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8411 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6973 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0262 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8814 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5802 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7488 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.9748 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5132 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.1578 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.6673 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6093 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4741 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2493 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.7539 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5228 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6396 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9693 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5292 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9587 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.4325 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8726 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8243 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5669 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.993 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.458 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.8402 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0556 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.6462 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.2504 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4514 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0611 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9925 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6743 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2721 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9872 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4193 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2458 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.322 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8413 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1677 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1063 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8847 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0609 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.988 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4993 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4279 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0028 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.854 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8739 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0226 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.5152 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.5202 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.6131 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.3515 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9874 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0994 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0035 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9097 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9668 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1208 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.105 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8074 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8238 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4358 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1413 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5991 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8582 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.039 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1076 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9953 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0812 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9544 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6635 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2097 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0143 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9348 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9102 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0389 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0149 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9795 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8588 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1058 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0481 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9873 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9973 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762183 -1.783531 2.572791 2 9 0 -3.576471 -1.129716 1.747053 3 9 0 -7.050838 -1.125936 -1.413783 4 8 0 -0.882216 0.268573 -1.283754 5 7 0 -2.117481 2.064327 0.707254 6 7 0 1.550362 -1.022607 0.242032 7 7 0 -1.795744 2.769054 -0.413842 8 7 0 -3.443672 3.817749 0.728130 9 7 0 8.663262 1.007571 -1.653304 10 6 0 -1.572422 -0.219489 -0.148425 11 6 0 -0.893761 -1.578006 0.258953 12 6 0 -1.438359 0.809797 1.010056 13 6 0 -3.058139 -0.467457 -0.480937 14 6 0 -0.817300 -2.549115 -0.933662 15 6 0 0.478716 -1.404450 0.870497 16 6 0 -3.987074 -0.905985 0.467983 17 6 0 -3.548084 -0.264551 -1.777214 18 6 0 2.664476 -0.994270 1.064311 19 6 0 -5.327154 -1.134711 0.189383 20 6 0 -4.885616 -0.480225 -2.109239 21 6 0 -3.100481 2.706249 1.368165 22 6 0 2.424364 -1.375901 2.363158 23 6 0 -5.753087 -0.911889 -1.114458 24 6 0 3.959095 -0.571842 0.499378 25 6 0 -2.622202 3.805621 -0.354395 26 6 0 5.141411 -0.590332 1.262228 27 6 0 4.027003 -0.135992 -0.836278 28 6 0 6.350591 -0.185668 0.714921 29 6 0 5.231569 0.270619 -1.394832 30 6 0 6.404922 0.249299 -0.621655 31 6 0 7.650257 0.667342 -1.190839 32 1 0 -1.534553 -2.018723 1.027119 33 1 0 -0.379195 1.023451 1.166856 34 1 0 -1.867227 0.423446 1.933590 35 1 0 -0.166814 -2.147251 -1.711414 36 1 0 -1.809838 -2.719509 -1.357566 37 1 0 -0.415213 -3.511146 -0.604964 38 1 0 -1.068597 1.226579 -1.351997 39 1 0 -2.850940 0.064397 -2.538032 40 1 0 -6.007390 -1.472758 0.961316 41 1 0 -5.252354 -0.319698 -3.116411 42 1 0 -3.521790 2.338452 2.292935 43 1 0 3.113647 -1.437581 3.192099 44 1 0 -2.624495 4.573633 -1.115362 45 1 0 5.123577 -0.927105 2.292872 46 1 0 3.119901 -0.119844 -1.428013 47 1 0 7.254453 -0.205572 1.313693 48 1 0 5.270315 0.605515 -2.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464665 0.000000 3 F 8.795936 4.697033 0.000000 4 O 4.667774 4.289523 6.325619 0.000000 5 N 5.155454 3.662204 6.246166 2.952071 0.000000 6 N 2.575397 5.344247 8.759739 3.148429 4.816499 7 N 6.015729 4.800090 6.617163 2.800659 1.362722 8 N 7.243365 5.053043 6.483784 4.817197 2.198569 9 N 9.384944 12.881827 15.860080 9.581171 11.086631 10 C 3.911729 2.904748 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396250 2.406228 3.868469 12 C 3.742977 2.979328 6.412642 2.421524 1.458335 13 C 5.064796 2.381427 4.152763 2.433289 2.950689 14 C 3.921236 4.100482 6.411938 2.840095 5.066254 15 C 1.766878 4.157929 7.873353 3.048268 4.335816 16 C 5.268372 1.361863 3.602231 3.753440 3.517866 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279642 10.027243 4.437027 5.687673 19 C 6.571273 2.343342 2.353997 4.888437 4.561144 20 C 7.451016 4.123916 2.364062 4.155639 4.697867 21 C 6.043957 3.883909 6.166863 4.230324 1.347277 22 C 1.724226 6.037401 10.203294 5.190157 5.933426 23 C 7.536863 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658504 11.188648 5.227251 6.627019 25 C 7.159686 5.448326 6.712330 4.049934 2.100940 26 C 4.724293 8.747997 12.493952 6.595743 7.748982 27 C 4.999519 8.091594 11.136968 4.946143 6.706607 28 C 6.102061 10.025122 13.601977 7.517615 8.761894 29 C 6.319571 9.455895 12.361563 6.114794 7.851413 30 C 6.795394 10.350877 13.549030 7.317180 8.814288 31 C 8.222971 11.743085 14.811743 8.542292 10.048036 32 H 2.778383 2.340528 6.097907 3.316233 4.136837 33 H 3.340441 3.898118 7.469295 2.613113 2.077569 34 H 3.491866 2.317028 6.362021 3.368313 2.063738 35 H 4.398834 4.962069 6.965734 2.555562 5.233780 36 H 4.789473 3.909871 5.478204 3.129627 5.219503 37 H 3.803819 4.603992 7.097530 3.868478 5.975411 38 H 5.274133 4.630947 6.428480 0.978351 2.458149 39 H 6.526102 4.507134 4.507768 2.343240 3.881954 40 H 6.965669 2.577678 2.617282 5.860032 5.263735 41 H 8.407406 5.207494 2.604517 4.775227 5.489209 42 H 5.951596 3.511291 6.180284 4.903514 2.135793 43 H 2.456137 6.851323 11.163692 6.237880 6.767756 44 H 8.092317 6.451966 7.222648 4.647304 3.142548 45 H 4.453491 8.719508 12.727734 7.091647 7.993483 46 H 4.932861 7.479457 10.220389 4.023509 6.063014 47 H 6.798886 10.878913 14.592036 8.554351 9.661954 48 H 7.142470 9.934175 12.483290 6.266659 8.156135 6 7 8 9 10 6 N 0.000000 7 N 5.099342 0.000000 8 N 6.971780 2.262637 0.000000 9 N 7.635920 10.678478 12.654887 0.000000 10 C 3.247959 3.008606 4.535329 10.418232 0.000000 11 C 2.506490 4.490341 5.986347 10.083582 1.572294 12 C 3.588874 2.448244 3.626091 10.448700 1.555467 13 C 4.697782 3.474643 4.469168 11.871874 1.542532 14 C 3.052589 5.432356 7.084938 10.151302 2.571763 15 C 1.299691 4.923498 6.532745 8.897989 2.578663 16 C 5.543271 4.368691 4.761998 12.968907 2.584914 17 C 5.535896 3.759287 4.790910 12.278054 2.560903 18 C 1.384990 6.020059 7.783188 6.883184 4.474631 19 C 6.878631 5.298502 5.325843 14.272933 3.879402 20 C 6.873461 4.793694 5.348125 13.637944 3.858760 21 C 6.066538 2.209487 1.327726 12.263785 3.632485 22 C 2.321180 6.534653 8.005071 7.793379 4.860004 23 C 7.429177 5.449841 5.576557 14.553548 4.346331 24 C 2.464024 6.716676 8.609402 5.409045 5.580456 25 C 6.409196 1.327040 1.358978 11.699484 4.164849 26 C 3.758098 7.887890 9.665407 4.843248 6.870446 27 C 2.842990 6.520899 8.595954 4.844602 5.642134 28 C 4.895538 8.738837 10.580884 3.518630 7.969984 29 C 4.231199 7.522476 9.609834 3.519435 6.934554 30 C 5.092195 8.581566 10.561750 2.596031 8.005107 31 C 6.489820 9.708133 11.691141 1.164392 9.323675 32 H 3.335462 5.006736 6.148052 10.969893 2.149554 33 H 2.960548 2.748153 4.170324 9.472042 2.167638 34 H 4.078278 3.319251 3.931870 11.139938 2.198877 35 H 2.833631 5.339210 7.229827 9.376914 2.852181 36 H 4.090126 5.569124 7.053742 11.120450 2.787201 37 H 3.282333 6.432987 8.041232 10.194927 3.518888 38 H 3.802461 1.946307 4.084369 9.738985 1.947701 39 H 5.318062 3.597331 5.010668 11.586594 2.724963 40 H 7.605236 6.133677 5.883577 15.106829 4.740374 41 H 7.619065 5.365857 5.930454 14.055130 4.728729 42 H 6.421032 3.239027 2.154770 12.877093 4.037738 43 H 3.364367 7.402751 8.757173 7.762404 5.882355 44 H 7.112654 2.106054 2.154269 11.849879 5.001584 45 H 4.121036 8.298488 9.917652 5.643105 7.162197 46 H 2.463226 5.791187 7.951986 5.661330 4.864687 47 H 5.861114 9.681882 11.444644 3.501361 8.947162 48 H 4.858517 7.658807 9.808065 3.502885 7.258739 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091864 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835617 4.511515 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482282 5.950937 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858041 5.851907 20 C 4.769525 4.824701 2.447694 4.713118 6.205569 21 C 4.945180 2.547042 3.673334 6.174964 5.473223 22 C 3.934270 4.639912 6.242755 4.770099 2.452427 23 C 5.093429 5.108291 2.803857 5.203382 6.558813 24 C 4.961894 5.594839 7.086148 5.364435 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197206 6.731814 8.383695 6.645675 4.749417 27 C 5.243363 5.845822 7.101786 5.412939 4.136714 28 C 7.391018 7.857849 9.488608 7.725436 5.999045 29 C 6.608486 7.110705 8.372527 6.689723 5.525141 30 C 7.575308 8.030796 9.491210 7.751707 6.330981 31 C 8.952303 9.352388 10.791731 9.061526 7.744186 32 H 1.093126 2.830207 2.646125 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592015 34 H 2.785293 1.089087 2.835828 4.261409 3.158294 35 H 2.175969 4.215134 3.563081 1.090653 2.763102 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032925 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775708 39 H 3.788293 3.891007 2.134816 3.679693 4.986200 40 H 5.162712 5.107688 3.433483 5.629078 6.487102 41 H 5.654534 5.731496 3.432511 5.422582 7.065217 42 H 5.136367 2.885005 3.972714 6.450853 5.660097 43 H 4.968137 5.525647 7.247295 5.806011 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022181 45 H 6.385050 6.908071 8.651345 6.952371 4.881162 46 H 4.591468 5.252251 6.259870 4.652665 3.729507 47 H 8.330032 8.757176 10.470856 8.700344 6.895240 48 H 7.068983 7.540019 8.619524 7.016885 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678812 6.870419 0.000000 19 C 1.387713 2.791017 8.040608 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826828 4.349645 6.857178 4.593536 5.043081 22 C 6.702168 7.351729 1.374882 8.054161 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953254 7.850799 1.474325 9.308456 9.221833 25 C 4.973773 4.409985 7.280154 5.658563 5.154706 26 C 9.168408 9.211496 2.517448 10.537467 10.579234 27 C 8.155944 7.634384 2.491056 9.463069 9.009645 28 C 10.365672 10.207875 3.789901 11.728027 11.589435 29 C 9.478284 8.804256 3.773234 10.768998 10.170132 30 C 10.512639 10.033029 4.287176 11.841236 11.411457 31 C 11.859786 11.252337 5.718799 13.174430 12.621746 32 H 2.750578 3.872430 4.322352 3.983354 4.840800 33 H 4.150655 4.513131 3.653170 5.485929 5.770760 34 H 2.899852 4.131426 4.827204 4.176267 5.125598 35 H 4.570000 3.870643 4.129191 5.591724 5.020392 36 H 3.370735 3.037174 5.372283 4.156459 3.878120 37 H 4.549315 4.661484 4.313424 5.514127 5.606588 38 H 4.046933 2.924403 4.970568 5.107529 4.249262 39 H 3.356869 1.083079 6.672141 3.874054 2.149508 40 H 2.155524 3.873951 8.685667 1.082994 3.416402 41 H 3.846108 2.168185 8.978289 3.405601 1.083818 42 H 3.751441 4.831400 7.133473 4.443774 5.402231 43 H 7.623887 8.393374 2.219406 8.964104 9.644114 44 H 5.864283 4.969817 7.982840 6.449179 5.625117 45 H 9.291644 9.602202 2.749737 10.662343 10.943593 46 H 7.397427 6.678691 2.680244 8.660178 8.042528 47 H 11.295031 11.236190 4.663917 12.665868 12.616385 48 H 9.816151 8.884908 4.639969 11.053188 10.218702 21 22 23 24 25 21 C 0.000000 22 C 6.941028 0.000000 23 C 5.127441 8.898304 0.000000 24 C 7.831876 2.544718 9.851222 0.000000 25 C 2.098710 7.726648 5.712708 7.950131 0.000000 26 C 8.877356 3.035047 11.155363 1.407179 9.067059 27 C 7.983666 3.787112 9.814761 1.406611 7.744704 28 C 9.905184 4.421379 12.262668 2.432044 9.878503 29 C 9.109857 4.971309 11.051678 2.432480 8.675278 30 C 10.017418 5.234045 12.223272 2.813015 9.706071 31 C 11.237616 6.641964 13.496274 4.244653 10.773664 32 H 4.989369 4.227439 4.858751 5.705449 6.083958 33 H 3.205890 3.879172 6.150499 4.670252 3.884038 34 H 2.655524 4.673322 5.116016 6.082236 4.152586 35 H 6.453423 4.889921 5.752297 4.938891 6.580814 36 H 6.207594 5.794613 4.344629 6.429721 6.651587 37 H 7.054070 4.629495 5.958911 5.384576 7.646480 38 H 3.703682 5.725038 5.154989 5.651513 3.171806 39 H 4.722291 7.343361 3.376707 7.483799 4.337896 40 H 5.106833 8.548042 2.165198 10.017777 6.407174 41 H 5.822228 9.490692 2.146914 9.898904 5.618246 42 H 1.080729 7.011283 5.210923 8.224980 3.157562 43 H 7.688527 1.079842 9.871259 2.952124 8.542175 44 H 3.143500 8.543303 6.314985 8.510403 1.081165 45 H 9.038334 2.737172 11.397892 2.167683 9.455359 46 H 7.382314 4.053940 8.913785 2.150205 7.038016 47 H 10.756687 5.079449 13.251071 3.414182 10.789832 48 H 9.427412 5.912514 11.204331 3.414830 8.764842 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831111 6.160181 8.101423 7.542370 8.420074 33 H 5.752433 4.977091 6.852462 6.213668 7.058493 34 H 7.113332 6.536596 8.329989 7.841853 8.659565 35 H 6.280430 4.732772 7.225751 5.923585 7.079459 36 H 7.727650 6.404296 8.792506 7.650076 8.765710 37 H 6.549323 5.583767 7.653562 6.841914 7.788162 38 H 6.978505 5.299783 7.830130 6.372424 7.572447 39 H 8.874025 7.088174 9.762807 8.165561 9.453976 40 H 11.187716 10.281406 12.427268 11.614861 12.630786 41 H 11.281669 9.557155 12.219877 10.640721 11.934808 42 H 9.202782 8.538098 10.311412 9.720949 10.554573 43 H 2.924733 4.330840 4.263977 5.333243 5.312511 44 H 9.624384 8.154807 10.322454 8.961683 10.023671 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376016 3.257177 0.000000 34 H 10.020182 2.626129 1.778237 0.000000 35 H 8.324634 3.063788 4.287528 4.773463 0.000000 36 H 10.049475 2.500721 4.735947 4.551172 1.775448 37 H 9.102462 2.478698 4.868595 4.902409 1.773738 38 H 8.738257 4.050839 2.619381 3.475330 3.510715 39 H 10.604414 4.333886 4.555820 4.592604 3.574803 40 H 13.990822 4.506515 6.160347 4.656377 6.458386 41 H 13.082791 5.820444 6.625564 6.124855 5.583608 42 H 11.821333 4.953421 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728450 5.464099 5.942180 44 H 10.992512 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864726 5.945846 7.129125 6.746207 46 H 4.604349 5.594404 4.503792 6.038790 3.872105 47 H 2.681663 8.978656 7.733346 9.164332 8.246005 48 H 2.681907 8.069340 6.708017 8.365426 6.135974 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015106 4.840559 0.000000 39 H 3.198051 4.738568 2.435999 0.000000 40 H 4.954901 6.154730 6.085188 4.956961 0.000000 41 H 4.550114 6.315904 4.796660 2.499768 4.304356 42 H 6.468377 7.229553 4.532102 5.381413 4.740963 43 H 6.825211 5.583029 6.725900 8.406345 9.389939 44 H 7.342496 8.396731 3.698592 4.733759 7.232939 45 H 8.038076 6.764091 7.501096 9.376227 11.223601 46 H 5.573648 4.967432 4.400244 6.075939 9.531354 47 H 9.778388 8.569238 8.856078 10.817931 13.326905 48 H 7.894624 7.251684 6.459116 8.140038 11.957306 41 42 43 44 45 41 H 0.000000 42 H 6.270696 0.000000 43 H 10.537406 7.687389 0.000000 44 H 5.903772 4.173447 9.360299 0.000000 45 H 11.717049 9.241550 2.260313 10.094890 0.000000 46 H 8.543143 8.000046 4.804363 7.424592 4.302484 47 H 13.268724 11.115682 4.710895 11.239871 2.453575 48 H 10.585829 10.127631 6.354856 8.932567 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92494 -24.72643 -24.71634 -19.15197 -14.43786 Alpha occ. eigenvalues -- -14.37653 -14.34493 -14.34269 -14.33875 -10.29051 Alpha occ. eigenvalues -- -10.28711 -10.27723 -10.26645 -10.26519 -10.24884 Alpha occ. eigenvalues -- -10.24670 -10.23970 -10.23919 -10.23794 -10.22981 Alpha occ. eigenvalues -- -10.22407 -10.22000 -10.21690 -10.21589 -10.21287 Alpha occ. eigenvalues -- -10.20945 -10.20935 -10.20934 -10.20491 -10.20360 Alpha occ. eigenvalues -- -10.18179 -7.98617 -5.94993 -5.94636 -5.94359 Alpha occ. eigenvalues -- -1.23440 -1.22799 -1.09298 -1.03524 -0.97586 Alpha occ. eigenvalues -- -0.91666 -0.91375 -0.87940 -0.87822 -0.85655 Alpha occ. eigenvalues -- -0.82550 -0.80893 -0.79933 -0.77310 -0.76670 Alpha occ. eigenvalues -- -0.76599 -0.74704 -0.73001 -0.67479 -0.65881 Alpha occ. eigenvalues -- -0.64081 -0.64039 -0.63880 -0.62736 -0.61016 Alpha occ. eigenvalues -- -0.60225 -0.59034 -0.56633 -0.56169 -0.54841 Alpha occ. eigenvalues -- -0.54285 -0.53704 -0.52048 -0.51770 -0.50032 Alpha occ. eigenvalues -- -0.49591 -0.48612 -0.47821 -0.47641 -0.46755 Alpha occ. eigenvalues -- -0.46604 -0.45871 -0.45337 -0.44835 -0.44400 Alpha occ. eigenvalues -- -0.44000 -0.43711 -0.43448 -0.43158 -0.42719 Alpha occ. eigenvalues -- -0.41582 -0.40585 -0.40235 -0.39396 -0.38984 Alpha occ. eigenvalues -- -0.37993 -0.37683 -0.37260 -0.36924 -0.36755 Alpha occ. eigenvalues -- -0.36461 -0.36160 -0.36009 -0.35334 -0.35001 Alpha occ. eigenvalues -- -0.33680 -0.32800 -0.30529 -0.29912 -0.29507 Alpha occ. eigenvalues -- -0.29161 -0.28509 -0.27880 -0.27440 -0.27193 Alpha occ. eigenvalues -- -0.26573 -0.25170 -0.23065 Alpha virt. eigenvalues -- -0.06656 -0.03345 -0.01909 -0.01655 -0.00966 Alpha virt. eigenvalues -- -0.00712 0.00779 0.02893 0.03324 0.03841 Alpha virt. eigenvalues -- 0.07542 0.08072 0.09340 0.10077 0.10352 Alpha virt. eigenvalues -- 0.11758 0.11982 0.12164 0.13040 0.13881 Alpha virt. eigenvalues -- 0.14012 0.14307 0.14585 0.14826 0.15858 Alpha virt. eigenvalues -- 0.16368 0.16758 0.16940 0.17419 0.17598 Alpha virt. eigenvalues -- 0.18089 0.19118 0.19224 0.20124 0.20539 Alpha virt. eigenvalues -- 0.20759 0.21465 0.22036 0.22924 0.23614 Alpha virt. eigenvalues -- 0.24232 0.24652 0.25276 0.26053 0.26888 Alpha virt. eigenvalues -- 0.28312 0.29409 0.29528 0.30360 0.31426 Alpha virt. eigenvalues -- 0.32384 0.32570 0.33593 0.34499 0.35774 Alpha virt. eigenvalues -- 0.36593 0.37371 0.37850 0.39354 0.39687 Alpha virt. eigenvalues -- 0.42151 0.42773 0.43745 0.44091 0.47214 Alpha virt. eigenvalues -- 0.47840 0.48874 0.49192 0.49931 0.50631 Alpha virt. eigenvalues -- 0.51063 0.51472 0.51564 0.52160 0.53172 Alpha virt. eigenvalues -- 0.53342 0.53627 0.53768 0.54049 0.55311 Alpha virt. eigenvalues -- 0.55899 0.56127 0.56359 0.57181 0.57387 Alpha virt. eigenvalues -- 0.57823 0.57964 0.58254 0.58682 0.59251 Alpha virt. eigenvalues -- 0.59470 0.59734 0.60583 0.61147 0.61381 Alpha virt. eigenvalues -- 0.62369 0.63327 0.63517 0.64232 0.64478 Alpha virt. eigenvalues -- 0.64573 0.64953 0.65040 0.65310 0.66476 Alpha virt. eigenvalues -- 0.67290 0.68395 0.69838 0.70052 0.71172 Alpha virt. eigenvalues -- 0.71650 0.72571 0.73071 0.73579 0.74664 Alpha virt. eigenvalues -- 0.75811 0.76365 0.77240 0.77293 0.77736 Alpha virt. eigenvalues -- 0.78186 0.78660 0.78812 0.79450 0.79625 Alpha virt. eigenvalues -- 0.80464 0.80810 0.81380 0.81796 0.82392 Alpha virt. eigenvalues -- 0.82703 0.82972 0.83349 0.84363 0.85046 Alpha virt. eigenvalues -- 0.85768 0.85990 0.86555 0.86853 0.87271 Alpha virt. eigenvalues -- 0.87783 0.88266 0.88875 0.89179 0.90473 Alpha virt. eigenvalues -- 0.91394 0.92056 0.93027 0.93690 0.94115 Alpha virt. eigenvalues -- 0.94587 0.95027 0.96281 0.96863 0.97607 Alpha virt. eigenvalues -- 0.97905 0.98501 0.99386 1.00561 1.01257 Alpha virt. eigenvalues -- 1.02569 1.03872 1.04385 1.05940 1.07987 Alpha virt. eigenvalues -- 1.09556 1.10686 1.11575 1.12064 1.13095 Alpha virt. eigenvalues -- 1.13928 1.14485 1.15544 1.16274 1.16703 Alpha virt. eigenvalues -- 1.17690 1.18329 1.19993 1.20893 1.21279 Alpha virt. eigenvalues -- 1.21971 1.22550 1.24751 1.25869 1.26774 Alpha virt. eigenvalues -- 1.27100 1.27561 1.29673 1.29782 1.31415 Alpha virt. eigenvalues -- 1.31953 1.32951 1.33710 1.34632 1.35058 Alpha virt. eigenvalues -- 1.35329 1.36439 1.36768 1.37082 1.37334 Alpha virt. eigenvalues -- 1.37918 1.38353 1.38726 1.39934 1.40526 Alpha virt. eigenvalues -- 1.41586 1.42596 1.43002 1.43624 1.44910 Alpha virt. eigenvalues -- 1.45707 1.46586 1.47381 1.48179 1.49076 Alpha virt. eigenvalues -- 1.50567 1.51118 1.52376 1.52598 1.54326 Alpha virt. eigenvalues -- 1.55640 1.57226 1.58811 1.61666 1.62510 Alpha virt. eigenvalues -- 1.63832 1.65195 1.67029 1.67730 1.69717 Alpha virt. eigenvalues -- 1.71127 1.72061 1.73800 1.74137 1.74684 Alpha virt. eigenvalues -- 1.75480 1.75832 1.76855 1.76987 1.78470 Alpha virt. eigenvalues -- 1.79140 1.79868 1.80140 1.80713 1.81093 Alpha virt. eigenvalues -- 1.81404 1.82260 1.83889 1.84231 1.84933 Alpha virt. eigenvalues -- 1.85934 1.87099 1.88179 1.88859 1.89746 Alpha virt. eigenvalues -- 1.90606 1.91071 1.91207 1.92436 1.92529 Alpha virt. eigenvalues -- 1.93028 1.93295 1.93932 1.94647 1.95349 Alpha virt. eigenvalues -- 1.96193 1.96325 1.96956 1.97213 1.98850 Alpha virt. eigenvalues -- 1.99218 2.00040 2.02012 2.02579 2.03969 Alpha virt. eigenvalues -- 2.04554 2.05133 2.05528 2.06138 2.07096 Alpha virt. eigenvalues -- 2.07261 2.08690 2.09716 2.10393 2.11158 Alpha virt. eigenvalues -- 2.11406 2.12084 2.13440 2.14326 2.14880 Alpha virt. eigenvalues -- 2.16147 2.16917 2.18487 2.19849 2.21185 Alpha virt. eigenvalues -- 2.21856 2.23055 2.23615 2.24824 2.24990 Alpha virt. eigenvalues -- 2.26058 2.26394 2.26936 2.27186 2.29173 Alpha virt. eigenvalues -- 2.29267 2.29966 2.30282 2.30975 2.32103 Alpha virt. eigenvalues -- 2.33578 2.34228 2.35064 2.36213 2.37152 Alpha virt. eigenvalues -- 2.37687 2.38900 2.39668 2.40027 2.40354 Alpha virt. eigenvalues -- 2.41064 2.43124 2.44574 2.45008 2.45973 Alpha virt. eigenvalues -- 2.47060 2.47920 2.48184 2.49080 2.49325 Alpha virt. eigenvalues -- 2.49632 2.51600 2.52397 2.53248 2.54954 Alpha virt. eigenvalues -- 2.56039 2.56304 2.57068 2.57568 2.57881 Alpha virt. eigenvalues -- 2.58128 2.58874 2.59244 2.60122 2.60454 Alpha virt. eigenvalues -- 2.60922 2.63049 2.64019 2.64814 2.65200 Alpha virt. eigenvalues -- 2.66822 2.67476 2.67992 2.68091 2.69254 Alpha virt. eigenvalues -- 2.70727 2.71973 2.74191 2.74697 2.75209 Alpha virt. eigenvalues -- 2.76133 2.77620 2.78287 2.79281 2.81256 Alpha virt. eigenvalues -- 2.81954 2.83001 2.83152 2.85849 2.87849 Alpha virt. eigenvalues -- 2.88837 2.90352 2.90512 2.92500 2.93228 Alpha virt. eigenvalues -- 2.95037 2.96887 3.00008 3.02791 3.04032 Alpha virt. eigenvalues -- 3.05076 3.05467 3.07313 3.09062 3.11597 Alpha virt. eigenvalues -- 3.12438 3.17060 3.17681 3.18735 3.18933 Alpha virt. eigenvalues -- 3.22741 3.24825 3.25389 3.29818 3.31012 Alpha virt. eigenvalues -- 3.34419 3.35397 3.38052 3.39406 3.44506 Alpha virt. eigenvalues -- 3.45716 3.46486 3.46868 3.48610 3.50916 Alpha virt. eigenvalues -- 3.53140 3.54622 3.55705 3.76725 3.77483 Alpha virt. eigenvalues -- 3.82300 3.94696 4.00725 4.04119 4.04730 Alpha virt. eigenvalues -- 4.06912 4.08582 4.12157 4.13062 4.14074 Alpha virt. eigenvalues -- 4.14667 4.17294 4.20290 4.26513 4.29925 Alpha virt. eigenvalues -- 4.33363 4.35679 4.39412 4.41309 4.41481 Alpha virt. eigenvalues -- 4.42434 4.46318 4.50724 4.56561 4.62264 Alpha virt. eigenvalues -- 4.62490 4.73467 4.83892 4.89254 5.26787 Alpha virt. eigenvalues -- 5.63509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.395358 -0.000075 -0.000000 -0.000015 0.000016 -0.083950 2 F -0.000075 9.102778 -0.000001 0.000014 -0.000333 -0.000000 3 F -0.000000 -0.000001 9.084949 0.000000 -0.000000 -0.000000 4 O -0.000015 0.000014 0.000000 8.230807 -0.005137 0.003528 5 N 0.000016 -0.000333 -0.000000 -0.005137 6.702706 0.000010 6 N -0.083950 -0.000000 -0.000000 0.003528 0.000010 6.913273 7 N -0.000001 -0.000002 -0.000000 -0.018174 0.259643 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074008 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001426 0.001022 0.000000 0.219220 -0.034207 -0.003102 11 C -0.060621 -0.006925 -0.000000 -0.059504 0.003322 -0.059153 12 C 0.002233 -0.004335 -0.000000 -0.041007 0.238706 -0.003456 13 C -0.000146 -0.057883 0.000031 -0.050737 -0.006434 0.000055 14 C 0.003006 0.000087 -0.000000 -0.003353 -0.000069 -0.006556 15 C 0.282681 0.000009 0.000000 -0.003101 0.000290 0.437058 16 C -0.000072 0.271100 0.003295 0.002987 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0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.355955 0.006088 -0.000005 20 C 0.000001 -0.000059 -0.033008 0.005873 0.367130 0.000002 21 C 0.000000 0.001278 0.000000 0.000001 -0.000000 0.388989 22 C -0.000070 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003432 -0.031576 -0.036541 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000713 0.000011 -0.000000 0.000000 0.005249 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004378 -0.000198 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000547 -0.000022 -0.000000 -0.000000 -0.000045 34 H -0.000006 0.000077 -0.000043 -0.000000 0.000000 0.001984 35 H -0.029166 -0.000167 0.000041 0.000000 -0.000000 -0.000000 36 H -0.028781 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.592860 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364294 -0.000065 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000065 0.573151 0.000010 -0.005289 -0.000000 40 H -0.000000 -0.000000 0.000010 0.561484 -0.000123 0.000002 41 H 0.000000 0.000001 -0.005289 -0.000123 0.575512 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.507932 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000132 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030997 0.000000 -0.000023 0.000146 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000255 -0.000000 -0.000000 5 N 0.000000 0.005203 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004513 -0.000000 -0.000010 0.018868 0.000001 -0.000002 7 N 0.000000 -0.048455 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041463 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000565 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 0.002175 -0.000000 -0.000000 -0.000483 -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 -0.004400 0.000000 -0.012528 -0.012496 -0.000179 -0.000174 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 0.005824 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356820 -0.000000 0.005175 0.000667 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007365 0.000000 -0.034684 -0.042146 0.003009 0.003257 25 C 0.000000 0.399187 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002762 -0.000000 0.366670 0.005196 -0.030573 0.000555 27 C -0.000242 0.000000 0.005335 0.369908 0.000614 -0.030839 28 C 0.000106 0.000000 -0.036051 0.000482 0.373572 0.004457 29 C 0.000003 -0.000000 0.000542 -0.038087 0.004384 0.374380 30 C -0.000000 -0.000000 0.003760 0.003987 -0.041606 -0.042604 31 C 0.000000 0.000000 -0.000224 -0.000204 -0.006504 -0.006683 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000018 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 0.000169 -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 -0.000132 -0.000000 -0.000000 0.000000 0.000000 43 H 0.509927 -0.000000 0.002184 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538710 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002184 -0.000000 0.588350 -0.000145 -0.005196 0.000016 46 H -0.000012 -0.000000 -0.000145 0.572549 0.000015 -0.005168 47 H -0.000001 0.000000 -0.005196 0.000015 0.571851 -0.000147 48 H 0.000000 0.000000 0.000016 -0.005168 -0.000147 0.572928 Mulliken charges: 1 1 S 0.257324 2 F -0.302451 3 F -0.299179 4 O -0.586047 5 N -0.259231 6 N -0.465397 7 N -0.323437 8 N -0.495355 9 N -0.529286 10 C 0.246401 11 C -0.098668 12 C -0.071014 13 C 0.030805 14 C -0.312623 15 C 0.064866 16 C 0.317547 17 C -0.129394 18 C 0.256798 19 C -0.193189 20 C -0.143733 21 C 0.284905 22 C -0.340030 23 C 0.355883 24 C 0.096091 25 C 0.230829 26 C -0.134899 27 C -0.124479 28 C -0.092795 29 C -0.086813 30 C 0.092593 31 C 0.252297 32 H 0.125361 33 H 0.164962 34 H 0.152841 35 H 0.135558 36 H 0.116557 37 H 0.115680 38 H 0.334515 39 H 0.122696 40 H 0.136186 41 H 0.123962 42 H 0.164488 43 H 0.164566 44 H 0.141278 45 H 0.116831 46 H 0.126535 47 H 0.130190 48 H 0.129473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.257324 2 F -0.302451 3 F -0.299179 4 O -0.251533 5 N -0.259231 6 N -0.465397 7 N -0.323437 8 N -0.495355 9 N -0.529286 10 C 0.246401 11 C 0.026693 12 C 0.246789 13 C 0.030805 14 C 0.055173 15 C 0.064866 16 C 0.317547 17 C -0.006698 18 C 0.256798 19 C -0.057003 20 C -0.019771 21 C 0.449393 22 C -0.175463 23 C 0.355883 24 C 0.096091 25 C 0.372107 26 C -0.018068 27 C 0.002056 28 C 0.037395 29 C 0.042660 30 C 0.092593 31 C 0.252297 Electronic spatial extent (au): = 17579.3248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3291 Y= -3.3353 Z= 5.2289 Tot= 8.1771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5045 YY= -190.5556 ZZ= -167.3456 XY= -5.9836 XZ= 25.4958 YZ= -5.5488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3692 YY= 12.5796 ZZ= 35.7896 XY= -5.9836 XZ= 25.4958 YZ= -5.5488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.3525 YYY= 7.3606 ZZZ= -38.6305 XYY= 12.9145 XXY= -143.3786 XXZ= 224.1948 XZZ= -28.1432 YZZ= 15.7141 YYZ= -36.6631 XYZ= 25.0374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25846.2207 YYYY= -3114.0479 ZZZZ= -1956.7927 XXXY= -792.3502 XXXZ= 1636.8692 YYYX= 354.3004 YYYZ= 42.2333 ZZZX= 21.9794 ZZZY= 155.8734 XXYY= -3935.5039 XXZZ= -3415.6882 YYZZ= -830.8063 XXYZ= 104.6823 YYXZ= 57.4005 ZZXY= -55.4718 N-N= 3.075659897828D+03 E-N=-1.035219681083D+04 KE= 1.781552602394D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0.76218 27997,-1.7835314701,2.5727905487\F,-3.5764709872,-1.1297156626,1.74705 2752\F,-7.0508378654,-1.1259358115,-1.4137826234\O,-0.8822161828,0.268 5727626,-1.2837537674\N,-2.1174810455,2.0643269059,0.7072543386\N,1.55 0361667,-1.0226074236,0.2420315386\N,-1.7957440358,2.7690543779,-0.413 8419371\N,-3.4436722545,3.817748729,0.7281298992\N,8.6632616444,1.0075 707468,-1.6533042444\C,-1.5724223561,-0.2194887183,-0.1484247077\C,-0. 8937610194,-1.5780062186,0.2589531664\C,-1.4383586744,0.8097968259,1.0 100557747\C,-3.0581388798,-0.4674566893,-0.4809369117\C,-0.8172997364, -2.5491149764,-0.9336623563\C,0.478716281,-1.4044498139,0.8704971789\C ,-3.9870742928,-0.9059852463,0.4679829892\C,-3.5480837696,-0.264550637 7,-1.7772140019\C,2.6644760872,-0.9942700389,1.0643109267\C,-5.3271544 182,-1.1347105599,0.189383212\C,-4.8856161586,-0.4802252556,-2.1092390 384\C,-3.1004808325,2.7062489539,1.3681653681\C,2.4243639957,-1.375900 8096,2.3631581563\C,-5.753086523,-0.9118885301,-1.1144580422\C,3.95909 54526,-0.5718416046,0.4993780991\C,-2.6222016033,3.8056206083,-0.35439 5479\C,5.1414111323,-0.5903322131,1.2622276934\C,4.0270025324,-0.13599 17131,-0.8362782715\C,6.3505909389,-0.1856681754,0.7149213853\C,5.2315 688569,0.2706193393,-1.3948318468\C,6.4049219113,0.2492987898,-0.62165 48822\C,7.6502567961,0.6673417904,-1.1908388466\H,-1.534552712,-2.0187 234432,1.0271191587\H,-0.3791952777,1.0234509018,1.1668557515\H,-1.867 2273723,0.4234460007,1.9335899923\H,-0.1668141741,-2.147251097,-1.7114 144174\H,-1.8098381693,-2.7195090709,-1.357566283\H,-0.4152131956,-3.5 111464698,-0.6049637141\H,-1.0685968768,1.2265788132,-1.3519973575\H,- 2.8509398518,0.0643973618,-2.5380320211\H,-6.0073898303,-1.4727577897, 0.9613160867\H,-5.2523535774,-0.319698087,-3.1164109654\H,-3.521790096 1,2.3384519418,2.2929347194\H,3.1136472488,-1.4375813492,3.1920990963\ H,-2.6244949469,4.5736328834,-1.1153622726\H,5.1235774748,-0.927104959 2,2.2928717236\H,3.1199013739,-0.1198436648,-1.4280125803\H,7.25445269 39,-0.2055716165,1.3136925118\H,5.2703148285,0.6055153832,-2.425617499 4\\Version=ES64L-G16RevA.03\HF=-1795.4420386\RMSD=2.050e-09\RMSF=1.583 e-06\Dipole=-2.0966383,-1.312225,2.0572161\Quadrupole=-35.9613507,9.35 26483,26.6087025,-4.4486365,18.9554987,-4.1253931\PG=C01 [X(C22H17F2N5 O1S1)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 6 hours 40 minutes 59.5 seconds. Elapsed time: 0 days 1 hours 40 minutes 22.1 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 05:09:00 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-127532.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7621827997,-1.7835314701,2.5727905487 F,0,-3.5764709872,-1.1297156626,1.747052752 F,0,-7.0508378654,-1.1259358115,-1.4137826234 O,0,-0.8822161828,0.2685727626,-1.2837537674 N,0,-2.1174810455,2.0643269059,0.7072543386 N,0,1.550361667,-1.0226074236,0.2420315386 N,0,-1.7957440358,2.7690543779,-0.4138419371 N,0,-3.4436722545,3.817748729,0.7281298992 N,0,8.6632616444,1.0075707468,-1.6533042444 C,0,-1.5724223561,-0.2194887183,-0.1484247077 C,0,-0.8937610194,-1.5780062186,0.2589531664 C,0,-1.4383586744,0.8097968259,1.0100557747 C,0,-3.0581388798,-0.4674566893,-0.4809369117 C,0,-0.8172997364,-2.5491149764,-0.9336623563 C,0,0.478716281,-1.4044498139,0.8704971789 C,0,-3.9870742928,-0.9059852463,0.4679829892 C,0,-3.5480837696,-0.2645506377,-1.7772140019 C,0,2.6644760872,-0.9942700389,1.0643109267 C,0,-5.3271544182,-1.1347105599,0.189383212 C,0,-4.8856161586,-0.4802252556,-2.1092390384 C,0,-3.1004808325,2.7062489539,1.3681653681 C,0,2.4243639957,-1.3759008096,2.3631581563 C,0,-5.753086523,-0.9118885301,-1.1144580422 C,0,3.9590954526,-0.5718416046,0.4993780991 C,0,-2.6222016033,3.8056206083,-0.354395479 C,0,5.1414111323,-0.5903322131,1.2622276934 C,0,4.0270025324,-0.1359917131,-0.8362782715 C,0,6.3505909389,-0.1856681754,0.7149213853 C,0,5.2315688569,0.2706193393,-1.3948318468 C,0,6.4049219113,0.2492987898,-0.6216548822 C,0,7.6502567961,0.6673417904,-1.1908388466 H,0,-1.534552712,-2.0187234432,1.0271191587 H,0,-0.3791952777,1.0234509018,1.1668557515 H,0,-1.8672273723,0.4234460007,1.9335899923 H,0,-0.1668141741,-2.147251097,-1.7114144174 H,0,-1.8098381693,-2.7195090709,-1.357566283 H,0,-0.4152131956,-3.5111464698,-0.6049637141 H,0,-1.0685968768,1.2265788132,-1.3519973575 H,0,-2.8509398518,0.0643973618,-2.5380320211 H,0,-6.0073898303,-1.4727577897,0.9613160867 H,0,-5.2523535774,-0.319698087,-3.1164109654 H,0,-3.5217900961,2.3384519418,2.2929347194 H,0,3.1136472488,-1.4375813492,3.1920990963 H,0,-2.6244949469,4.5736328834,-1.1153622726 H,0,5.1235774748,-0.9271049592,2.2928717236 H,0,3.1199013739,-0.1198436648,-1.4280125803 H,0,7.2544526939,-0.2055716165,1.3136925118 H,0,5.2703148285,0.6055153832,-2.4256174994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7669 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7242 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3619 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3489 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4155 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3627 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4583 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3473 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2997 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.385 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3277 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.359 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1644 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5723 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) 1.5125 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) 1.0933 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) 1.4072 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4066 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) 1.0832 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4066 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) 1.4316 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2438 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.499 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3809 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2345 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3751 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.47 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7124 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7252 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1737 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.098 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.621 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.973 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4324 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4833 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4482 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4082 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.1052 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9038 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.6086 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.1009 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9913 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2544 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3293 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.6667 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2773 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2473 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9517 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8746 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1732 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.4591 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7146 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.898 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.819 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6194 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2708 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3673 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6967 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.901 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2445 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9127 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8428 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2314 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9687 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7985 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.501 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.9951 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.5038 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2534 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9905 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7561 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4592 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5171 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0237 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5476 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.823 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6284 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4162 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5649 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0188 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5314 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4291 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0394 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7557 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6715 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5728 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7785 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6453 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5757 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9651 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3642 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6703 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9675 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8772 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1552 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9092 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.2123 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8784 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9015 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2462 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8522 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6837 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1106 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.2056 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9789 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9802 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3777 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3499 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1972 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.6685 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.2475 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.2123 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.5203 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.88 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1103 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.6675 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.1125 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -179.0777 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.0811 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -118.1389 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.3291 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1641 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8152 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0207 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.3282 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4467 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.294 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.2953 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.5913 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3549 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8995 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3538 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9885 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4514 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8086 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -52.9377 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.7185 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -170.9903 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.407 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.7509 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.5403 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.0567 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.2871 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -50.9959 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.8411 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.6973 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.0262 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.8814 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.5802 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.7488 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -55.9748 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.5132 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.1578 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.6673 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.6093 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.4741 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.2493 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.7539 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.5228 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6396 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9693 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5292 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9587 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.4325 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8726 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8243 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5669 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.993 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.458 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.8402 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0556 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.6462 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.2504 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.4514 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0611 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9925 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6743 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2721 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9872 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4193 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2458 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.322 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8413 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1677 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1063 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8847 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0609 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.988 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.4993 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4279 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0028 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.854 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.8739 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0226 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -176.5152 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 3.5202 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 3.6131 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -176.3515 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9874 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0994 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0035 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9097 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9668 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1208 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.105 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8074 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8238 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.4358 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1413 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.5991 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8582 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.039 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.1076 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.9953 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0812 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9544 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.6635 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.2097 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0143 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9348 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9102 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0389 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0149 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9795 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8588 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.1058 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0481 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9873 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9973 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0381 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 0.762183 -1.783531 2.572791 2 9 0 -3.576471 -1.129716 1.747053 3 9 0 -7.050838 -1.125936 -1.413783 4 8 0 -0.882216 0.268573 -1.283754 5 7 0 -2.117481 2.064327 0.707254 6 7 0 1.550362 -1.022607 0.242032 7 7 0 -1.795744 2.769054 -0.413842 8 7 0 -3.443672 3.817749 0.728130 9 7 0 8.663262 1.007571 -1.653304 10 6 0 -1.572422 -0.219489 -0.148425 11 6 0 -0.893761 -1.578006 0.258953 12 6 0 -1.438359 0.809797 1.010056 13 6 0 -3.058139 -0.467457 -0.480937 14 6 0 -0.817300 -2.549115 -0.933662 15 6 0 0.478716 -1.404450 0.870497 16 6 0 -3.987074 -0.905985 0.467983 17 6 0 -3.548084 -0.264551 -1.777214 18 6 0 2.664476 -0.994270 1.064311 19 6 0 -5.327154 -1.134711 0.189383 20 6 0 -4.885616 -0.480225 -2.109239 21 6 0 -3.100481 2.706249 1.368165 22 6 0 2.424364 -1.375901 2.363158 23 6 0 -5.753087 -0.911889 -1.114458 24 6 0 3.959095 -0.571842 0.499378 25 6 0 -2.622202 3.805621 -0.354395 26 6 0 5.141411 -0.590332 1.262228 27 6 0 4.027003 -0.135992 -0.836278 28 6 0 6.350591 -0.185668 0.714921 29 6 0 5.231569 0.270619 -1.394832 30 6 0 6.404922 0.249299 -0.621655 31 6 0 7.650257 0.667342 -1.190839 32 1 0 -1.534553 -2.018723 1.027119 33 1 0 -0.379195 1.023451 1.166856 34 1 0 -1.867227 0.423446 1.933590 35 1 0 -0.166814 -2.147251 -1.711414 36 1 0 -1.809838 -2.719509 -1.357566 37 1 0 -0.415213 -3.511146 -0.604964 38 1 0 -1.068597 1.226579 -1.351997 39 1 0 -2.850940 0.064397 -2.538032 40 1 0 -6.007390 -1.472758 0.961316 41 1 0 -5.252354 -0.319698 -3.116411 42 1 0 -3.521790 2.338452 2.292935 43 1 0 3.113647 -1.437581 3.192099 44 1 0 -2.624495 4.573633 -1.115362 45 1 0 5.123577 -0.927105 2.292872 46 1 0 3.119901 -0.119844 -1.428013 47 1 0 7.254453 -0.205572 1.313693 48 1 0 5.270315 0.605515 -2.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464665 0.000000 3 F 8.795936 4.697033 0.000000 4 O 4.667774 4.289523 6.325619 0.000000 5 N 5.155454 3.662204 6.246166 2.952071 0.000000 6 N 2.575397 5.344247 8.759739 3.148429 4.816499 7 N 6.015729 4.800090 6.617163 2.800659 1.362722 8 N 7.243365 5.053043 6.483784 4.817197 2.198569 9 N 9.384944 12.881827 15.860080 9.581171 11.086631 10 C 3.911729 2.904748 5.695245 1.415472 2.499018 11 C 2.852759 3.100377 6.396250 2.406228 3.868469 12 C 3.742977 2.979328 6.412642 2.421524 1.458335 13 C 5.064796 2.381427 4.152763 2.433289 2.950689 14 C 3.921236 4.100482 6.411938 2.840095 5.066254 15 C 1.766878 4.157929 7.873353 3.048268 4.335816 16 C 5.268372 1.361863 3.602231 3.753440 3.517866 17 C 6.309377 3.629018 3.625376 2.763073 3.693627 18 C 2.552874 6.279642 10.027243 4.437027 5.687673 19 C 6.571273 2.343342 2.353997 4.888437 4.561144 20 C 7.451016 4.123916 2.364062 4.155639 4.697867 21 C 6.043957 3.883909 6.166863 4.230324 1.347277 22 C 1.724226 6.037401 10.203294 5.190157 5.933426 23 C 7.536863 3.601853 1.348914 5.014731 5.039258 24 C 3.998435 7.658504 11.188648 5.227251 6.627019 25 C 7.159686 5.448326 6.712330 4.049934 2.100940 26 C 4.724293 8.747997 12.493952 6.595743 7.748982 27 C 4.999519 8.091594 11.136968 4.946143 6.706607 28 C 6.102061 10.025122 13.601977 7.517615 8.761894 29 C 6.319571 9.455895 12.361563 6.114794 7.851413 30 C 6.795394 10.350877 13.549030 7.317180 8.814288 31 C 8.222971 11.743085 14.811743 8.542292 10.048036 32 H 2.778383 2.340528 6.097907 3.316233 4.136837 33 H 3.340441 3.898118 7.469295 2.613113 2.077569 34 H 3.491866 2.317028 6.362021 3.368313 2.063738 35 H 4.398834 4.962069 6.965734 2.555562 5.233780 36 H 4.789473 3.909871 5.478204 3.129627 5.219503 37 H 3.803819 4.603992 7.097530 3.868478 5.975411 38 H 5.274133 4.630947 6.428480 0.978351 2.458149 39 H 6.526102 4.507134 4.507768 2.343240 3.881954 40 H 6.965669 2.577678 2.617282 5.860032 5.263735 41 H 8.407406 5.207494 2.604517 4.775227 5.489209 42 H 5.951596 3.511291 6.180284 4.903514 2.135793 43 H 2.456137 6.851323 11.163692 6.237880 6.767756 44 H 8.092317 6.451966 7.222648 4.647304 3.142548 45 H 4.453491 8.719508 12.727734 7.091647 7.993483 46 H 4.932861 7.479457 10.220389 4.023509 6.063014 47 H 6.798886 10.878913 14.592036 8.554351 9.661954 48 H 7.142470 9.934175 12.483290 6.266659 8.156135 6 7 8 9 10 6 N 0.000000 7 N 5.099342 0.000000 8 N 6.971780 2.262637 0.000000 9 N 7.635920 10.678478 12.654887 0.000000 10 C 3.247959 3.008606 4.535329 10.418232 0.000000 11 C 2.506490 4.490341 5.986347 10.083582 1.572294 12 C 3.588874 2.448244 3.626091 10.448700 1.555467 13 C 4.697782 3.474643 4.469168 11.871874 1.542532 14 C 3.052589 5.432356 7.084938 10.151302 2.571763 15 C 1.299691 4.923498 6.532745 8.897989 2.578663 16 C 5.543271 4.368691 4.761998 12.968907 2.584914 17 C 5.535896 3.759287 4.790910 12.278054 2.560903 18 C 1.384990 6.020059 7.783188 6.883184 4.474631 19 C 6.878631 5.298502 5.325843 14.272933 3.879402 20 C 6.873461 4.793694 5.348125 13.637944 3.858760 21 C 6.066538 2.209487 1.327726 12.263785 3.632485 22 C 2.321180 6.534653 8.005071 7.793379 4.860004 23 C 7.429177 5.449841 5.576557 14.553548 4.346331 24 C 2.464024 6.716676 8.609402 5.409045 5.580456 25 C 6.409196 1.327040 1.358978 11.699484 4.164849 26 C 3.758098 7.887890 9.665407 4.843248 6.870446 27 C 2.842990 6.520899 8.595954 4.844602 5.642134 28 C 4.895538 8.738837 10.580884 3.518630 7.969984 29 C 4.231199 7.522476 9.609834 3.519435 6.934554 30 C 5.092195 8.581566 10.561750 2.596031 8.005107 31 C 6.489820 9.708133 11.691141 1.164392 9.323675 32 H 3.335462 5.006736 6.148052 10.969893 2.149554 33 H 2.960548 2.748153 4.170324 9.472042 2.167638 34 H 4.078278 3.319251 3.931870 11.139938 2.198877 35 H 2.833631 5.339210 7.229827 9.376914 2.852181 36 H 4.090126 5.569124 7.053742 11.120450 2.787201 37 H 3.282333 6.432987 8.041232 10.194927 3.518888 38 H 3.802461 1.946307 4.084369 9.738985 1.947701 39 H 5.318062 3.597331 5.010668 11.586594 2.724963 40 H 7.605236 6.133677 5.883577 15.106829 4.740374 41 H 7.619065 5.365857 5.930454 14.055130 4.728729 42 H 6.421032 3.239027 2.154770 12.877093 4.037738 43 H 3.364367 7.402751 8.757173 7.762404 5.882355 44 H 7.112654 2.106054 2.154269 11.849879 5.001584 45 H 4.121036 8.298488 9.917652 5.643105 7.162197 46 H 2.463226 5.791187 7.951986 5.661330 4.864687 47 H 5.861114 9.681882 11.444644 3.501361 8.947162 48 H 4.858517 7.658807 9.808065 3.502885 7.258739 11 12 13 14 15 11 C 0.000000 12 C 2.561707 0.000000 13 C 2.542693 2.545216 0.000000 14 C 1.539880 3.930145 3.091864 0.000000 15 C 1.512548 2.932156 3.900471 2.498981 0.000000 16 C 3.172364 3.119888 1.398455 3.835617 4.511515 17 C 3.593963 3.657053 1.400554 3.658961 4.952258 18 C 3.694645 4.482282 5.950937 4.304905 2.232343 19 C 4.456044 4.424629 2.458249 4.858041 5.851907 20 C 4.769525 4.824701 2.447694 4.713118 6.205569 21 C 4.945180 2.547042 3.673334 6.174964 5.473223 22 C 3.934270 4.639912 6.242755 4.770099 2.452427 23 C 5.093429 5.108291 2.803857 5.203382 6.558813 24 C 4.961894 5.594839 7.086148 5.364435 3.597778 25 C 5.687455 3.498310 4.297120 6.631432 6.185539 26 C 6.197206 6.731814 8.383695 6.645675 4.749417 27 C 5.243363 5.845822 7.101786 5.412939 4.136714 28 C 7.391018 7.857849 9.488608 7.725436 5.999045 29 C 6.608486 7.110705 8.372527 6.689723 5.525141 30 C 7.575308 8.030796 9.491210 7.751707 6.330981 31 C 8.952303 9.352388 10.791731 9.061526 7.744186 32 H 1.093126 2.830207 2.646125 2.154166 2.110714 33 H 2.802971 1.091816 3.480627 4.167414 2.592015 34 H 2.785293 1.089087 2.835828 4.261409 3.158294 35 H 2.175969 4.215134 3.563081 1.090653 2.763102 36 H 2.180679 4.266103 2.720014 1.092640 3.454147 37 H 2.170804 4.725004 4.032925 1.093262 2.722915 38 H 3.239047 2.426876 2.754411 3.807101 3.775708 39 H 3.788293 3.891007 2.134816 3.679693 4.986200 40 H 5.162712 5.107688 3.433483 5.629078 6.487102 41 H 5.654534 5.731496 3.432511 5.422582 7.065217 42 H 5.136367 2.885005 3.972714 6.450853 5.660097 43 H 4.968137 5.525647 7.247295 5.806011 3.511950 44 H 6.536578 4.482274 5.099326 7.350681 7.022181 45 H 6.385050 6.908071 8.651345 6.952371 4.881162 46 H 4.591468 5.252251 6.259870 4.652665 3.729507 47 H 8.330032 8.757176 10.470856 8.700344 6.895240 48 H 7.068983 7.540019 8.619524 7.016885 6.153353 16 17 18 19 20 16 C 0.000000 17 C 2.375934 0.000000 18 C 6.678812 6.870419 0.000000 19 C 1.387713 2.791017 8.040608 0.000000 20 C 2.762376 1.394901 8.206068 2.430426 0.000000 21 C 3.826828 4.349645 6.857178 4.593536 5.043081 22 C 6.702168 7.351729 1.374882 8.054161 8.616286 23 C 2.371277 2.391721 8.695354 1.389629 1.388678 24 C 7.953254 7.850799 1.474325 9.308456 9.221833 25 C 4.973773 4.409985 7.280154 5.658563 5.154706 26 C 9.168408 9.211496 2.517448 10.537467 10.579234 27 C 8.155944 7.634384 2.491056 9.463069 9.009645 28 C 10.365672 10.207875 3.789901 11.728027 11.589435 29 C 9.478284 8.804256 3.773234 10.768998 10.170132 30 C 10.512639 10.033029 4.287176 11.841236 11.411457 31 C 11.859786 11.252337 5.718799 13.174430 12.621746 32 H 2.750578 3.872430 4.322352 3.983354 4.840800 33 H 4.150655 4.513131 3.653170 5.485929 5.770760 34 H 2.899852 4.131426 4.827204 4.176267 5.125598 35 H 4.570000 3.870643 4.129191 5.591724 5.020392 36 H 3.370735 3.037174 5.372283 4.156459 3.878120 37 H 4.549315 4.661484 4.313424 5.514127 5.606588 38 H 4.046933 2.924403 4.970568 5.107529 4.249262 39 H 3.356869 1.083079 6.672141 3.874054 2.149508 40 H 2.155524 3.873951 8.685667 1.082994 3.416402 41 H 3.846108 2.168185 8.978289 3.405601 1.083818 42 H 3.751441 4.831400 7.133473 4.443774 5.402231 43 H 7.623887 8.393374 2.219406 8.964104 9.644114 44 H 5.864283 4.969817 7.982840 6.449179 5.625117 45 H 9.291644 9.602202 2.749737 10.662343 10.943593 46 H 7.397427 6.678691 2.680244 8.660178 8.042528 47 H 11.295031 11.236190 4.663917 12.665868 12.616385 48 H 9.816151 8.884908 4.639969 11.053188 10.218702 21 22 23 24 25 21 C 0.000000 22 C 6.941028 0.000000 23 C 5.127441 8.898304 0.000000 24 C 7.831876 2.544718 9.851222 0.000000 25 C 2.098710 7.726648 5.712708 7.950131 0.000000 26 C 8.877356 3.035047 11.155363 1.407179 9.067059 27 C 7.983666 3.787112 9.814761 1.406611 7.744704 28 C 9.905184 4.421379 12.262668 2.432044 9.878503 29 C 9.109857 4.971309 11.051678 2.432480 8.675278 30 C 10.017418 5.234045 12.223272 2.813015 9.706071 31 C 11.237616 6.641964 13.496274 4.244653 10.773664 32 H 4.989369 4.227439 4.858751 5.705449 6.083958 33 H 3.205890 3.879172 6.150499 4.670252 3.884038 34 H 2.655524 4.673322 5.116016 6.082236 4.152586 35 H 6.453423 4.889921 5.752297 4.938891 6.580814 36 H 6.207594 5.794613 4.344629 6.429721 6.651587 37 H 7.054070 4.629495 5.958911 5.384576 7.646480 38 H 3.703682 5.725038 5.154989 5.651513 3.171806 39 H 4.722291 7.343361 3.376707 7.483799 4.337896 40 H 5.106833 8.548042 2.165198 10.017777 6.407174 41 H 5.822228 9.490692 2.146914 9.898904 5.618246 42 H 1.080729 7.011283 5.210923 8.224980 3.157562 43 H 7.688527 1.079842 9.871259 2.952124 8.542175 44 H 3.143500 8.543303 6.314985 8.510403 1.081165 45 H 9.038334 2.737172 11.397892 2.167683 9.455359 46 H 7.382314 4.053940 8.913785 2.150205 7.038016 47 H 10.756687 5.079449 13.251071 3.414182 10.789832 48 H 9.427412 5.912514 11.204331 3.414830 8.764842 26 27 28 29 30 26 C 0.000000 27 C 2.419103 0.000000 28 C 1.387593 2.794235 0.000000 29 C 2.794518 1.388631 2.431351 0.000000 30 C 2.418771 2.418473 1.406622 1.405352 0.000000 31 C 3.727410 3.728140 2.459406 2.459482 1.431639 32 H 6.831111 6.160181 8.101423 7.542370 8.420074 33 H 5.752433 4.977091 6.852462 6.213668 7.058493 34 H 7.113332 6.536596 8.329989 7.841853 8.659565 35 H 6.280430 4.732772 7.225751 5.923585 7.079459 36 H 7.727650 6.404296 8.792506 7.650076 8.765710 37 H 6.549323 5.583767 7.653562 6.841914 7.788162 38 H 6.978505 5.299783 7.830130 6.372424 7.572447 39 H 8.874025 7.088174 9.762807 8.165561 9.453976 40 H 11.187716 10.281406 12.427268 11.614861 12.630786 41 H 11.281669 9.557155 12.219877 10.640721 11.934808 42 H 9.202782 8.538098 10.311412 9.720949 10.554573 43 H 2.924733 4.330840 4.263977 5.333243 5.312511 44 H 9.624384 8.154807 10.322454 8.961683 10.023671 45 H 1.084417 3.408800 2.131952 3.878835 3.394147 46 H 3.397831 1.083163 3.877351 2.147720 3.402622 47 H 2.148403 3.878614 1.084384 3.413930 2.161985 48 H 3.879029 2.149804 3.414081 1.084516 2.160672 31 32 33 34 35 31 C 0.000000 32 H 9.823187 0.000000 33 H 8.376016 3.257177 0.000000 34 H 10.020182 2.626129 1.778237 0.000000 35 H 8.324634 3.063788 4.287528 4.773463 0.000000 36 H 10.049475 2.500721 4.735947 4.551172 1.775448 37 H 9.102462 2.478698 4.868595 4.902409 1.773738 38 H 8.738257 4.050839 2.619381 3.475330 3.510715 39 H 10.604414 4.333886 4.555820 4.592604 3.574803 40 H 13.990822 4.506515 6.160347 4.656377 6.458386 41 H 13.082791 5.820444 6.625564 6.124855 5.583608 42 H 11.821333 4.953421 3.587922 2.556160 6.885652 43 H 6.649938 5.160487 4.728450 5.464099 5.942180 44 H 10.992512 7.016934 4.780552 5.205153 7.180930 45 H 4.589402 6.864726 5.945846 7.129125 6.746207 46 H 4.604349 5.594404 4.503792 6.038790 3.872105 47 H 2.681663 8.978656 7.733346 9.164332 8.246005 48 H 2.681907 8.069340 6.708017 8.365426 6.135974 36 37 38 39 40 36 H 0.000000 37 H 1.771462 0.000000 38 H 4.015106 4.840559 0.000000 39 H 3.198051 4.738568 2.435999 0.000000 40 H 4.954901 6.154730 6.085188 4.956961 0.000000 41 H 4.550114 6.315904 4.796660 2.499768 4.304356 42 H 6.468377 7.229553 4.532102 5.381413 4.740963 43 H 6.825211 5.583029 6.725900 8.406345 9.389939 44 H 7.342496 8.396731 3.698592 4.733759 7.232939 45 H 8.038076 6.764091 7.501096 9.376227 11.223601 46 H 5.573648 4.967432 4.400244 6.075939 9.531354 47 H 9.778388 8.569238 8.856078 10.817931 13.326905 48 H 7.894624 7.251684 6.459116 8.140038 11.957306 41 42 43 44 45 41 H 0.000000 42 H 6.270696 0.000000 43 H 10.537406 7.687389 0.000000 44 H 5.903772 4.173447 9.360299 0.000000 45 H 11.717049 9.241550 2.260313 10.094890 0.000000 46 H 8.543143 8.000046 4.804363 7.424592 4.302484 47 H 13.268724 11.115682 4.710895 11.239871 2.453575 48 H 10.585829 10.127631 6.354856 8.932567 4.963325 46 47 48 46 H 0.000000 47 H 4.961735 0.000000 48 H 2.479040 4.310117 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691007 0.0621376 0.0589590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6598978283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-127532.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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3402 445. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1635 723. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -1795.44203859 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13185629D+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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 4.71D+02 1.11D+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= 8.83D+01 2.04D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.04D+00 1.79D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.48D-03 6.79D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.17D-05 2.63D-04. 125 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.57D-08 1.24D-05. 39 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.43D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.25D-14 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 887 with 147 vectors. Isotropic polarizability for W= 0.000000 364.58 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 -- -88.92494 -24.72643 -24.71634 -19.15197 -14.43786 Alpha occ. eigenvalues -- -14.37653 -14.34493 -14.34269 -14.33875 -10.29051 Alpha occ. eigenvalues -- -10.28711 -10.27723 -10.26645 -10.26519 -10.24884 Alpha occ. eigenvalues -- -10.24670 -10.23970 -10.23919 -10.23794 -10.22981 Alpha occ. eigenvalues -- -10.22407 -10.22000 -10.21690 -10.21589 -10.21287 Alpha occ. eigenvalues -- -10.20945 -10.20935 -10.20934 -10.20491 -10.20360 Alpha occ. eigenvalues -- -10.18179 -7.98617 -5.94993 -5.94636 -5.94359 Alpha occ. eigenvalues -- -1.23440 -1.22799 -1.09298 -1.03524 -0.97586 Alpha occ. eigenvalues -- -0.91666 -0.91375 -0.87940 -0.87822 -0.85655 Alpha occ. eigenvalues -- -0.82550 -0.80893 -0.79933 -0.77310 -0.76670 Alpha occ. 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0.000002 -0.000135 20 C -0.000000 0.000026 0.000002 0.000007 0.000001 -0.000015 21 C -0.000000 -0.000002 0.001773 -0.002379 -0.000000 0.000000 22 C -0.000000 0.000089 -0.000117 -0.000027 0.000024 0.000002 23 C 0.000000 -0.000021 0.000000 -0.000011 -0.000000 -0.000007 24 C 0.001138 0.000003 -0.000024 -0.000000 -0.000020 -0.000000 25 C 0.000000 0.000000 0.000196 -0.000269 -0.000000 -0.000000 26 C 0.005097 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004726 0.000000 -0.000001 0.000000 -0.000017 0.000000 28 C -0.041238 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.041527 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.217179 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.717279 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.601093 0.000291 0.002059 0.004644 -0.002820 33 H -0.000000 0.000291 0.553813 -0.023760 0.000014 -0.000003 34 H -0.000000 0.002059 -0.023760 0.549629 -0.000002 -0.000002 35 H -0.000000 0.004644 0.000014 -0.000002 0.561389 -0.027377 36 H -0.000000 -0.002820 -0.000003 -0.000002 -0.027377 0.587474 37 H 0.000000 -0.004378 -0.000001 -0.000006 -0.029166 -0.028781 38 H -0.000000 -0.000198 0.000547 0.000077 -0.000167 -0.000047 39 H -0.000000 -0.000023 -0.000022 -0.000043 0.000041 0.000027 40 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000045 0.001984 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000005 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000002 0.000005 -0.000000 -0.000000 45 H -0.000224 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000204 0.000000 0.000018 -0.000000 0.000169 -0.000000 47 H -0.006504 -0.000000 0.000000 -0.000000 -0.000000 0.000000 48 H -0.006683 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001347 0.000014 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000468 0.000001 0.000201 3 F 0.000000 0.000000 -0.000022 -0.001778 -0.001114 0.000000 4 O 0.000199 0.280748 0.021412 0.000000 0.000003 0.000002 5 N 0.000001 -0.008305 0.000055 0.000000 -0.000001 -0.042268 6 N -0.000340 0.000030 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059169 0.000063 0.000000 -0.000001 0.003448 8 N 0.000000 0.000342 -0.000001 0.000000 0.000000 -0.031255 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004358 -0.028863 -0.014075 -0.000084 -0.000095 0.000002 11 C -0.029489 0.005897 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009107 0.000559 0.000002 0.000001 0.001223 13 C 0.000039 0.000088 -0.039667 0.005658 0.003946 0.000039 14 C 0.379764 0.000021 0.000338 0.000000 -0.000001 -0.000000 15 C -0.001957 0.000050 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000048 0.000029 0.005723 -0.030990 0.000260 0.000163 17 C 0.000004 0.000458 0.364544 -0.000157 -0.033738 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.355955 0.006088 -0.000005 20 C 0.000001 -0.000059 -0.033008 0.005873 0.367130 0.000002 21 C 0.000000 0.001278 0.000000 0.000001 -0.000000 0.388989 22 C -0.000070 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003432 -0.031576 -0.036541 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000713 0.000011 -0.000000 0.000000 0.005249 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004378 -0.000198 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000547 -0.000022 -0.000000 -0.000000 -0.000045 34 H -0.000006 0.000077 -0.000043 -0.000000 0.000000 0.001984 35 H -0.029166 -0.000167 0.000041 0.000000 -0.000000 -0.000000 36 H -0.028781 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.592860 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364294 -0.000065 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000065 0.573151 0.000010 -0.005289 -0.000000 40 H -0.000000 -0.000000 0.000010 0.561484 -0.000123 0.000002 41 H 0.000000 0.000001 -0.005289 -0.000123 0.575512 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.507932 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000132 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030997 0.000000 -0.000023 0.000146 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000255 -0.000000 -0.000000 5 N 0.000000 0.005203 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004513 -0.000000 -0.000010 0.018868 0.000001 -0.000002 7 N 0.000000 -0.048455 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041463 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000565 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 0.002175 -0.000000 -0.000000 -0.000483 -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 -0.004400 0.000000 -0.012528 -0.012496 -0.000179 -0.000174 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 0.005824 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.356820 -0.000000 0.005175 0.000667 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007365 0.000000 -0.034684 -0.042146 0.003009 0.003257 25 C 0.000000 0.399187 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002762 -0.000000 0.366669 0.005196 -0.030573 0.000555 27 C -0.000242 0.000000 0.005335 0.369908 0.000614 -0.030839 28 C 0.000106 0.000000 -0.036051 0.000482 0.373572 0.004457 29 C 0.000003 -0.000000 0.000542 -0.038087 0.004384 0.374380 30 C -0.000000 -0.000000 0.003760 0.003987 -0.041606 -0.042604 31 C 0.000000 0.000000 -0.000224 -0.000204 -0.006504 -0.006683 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000018 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 0.000169 -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 -0.000132 -0.000000 -0.000000 0.000000 0.000000 43 H 0.509927 -0.000000 0.002184 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538710 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002184 -0.000000 0.588350 -0.000145 -0.005196 0.000016 46 H -0.000012 -0.000000 -0.000145 0.572549 0.000015 -0.005168 47 H -0.000001 0.000000 -0.005196 0.000015 0.571851 -0.000147 48 H 0.000000 0.000000 0.000016 -0.005168 -0.000147 0.572928 Mulliken charges: 1 1 S 0.257324 2 F -0.302451 3 F -0.299178 4 O -0.586047 5 N -0.259232 6 N -0.465397 7 N -0.323436 8 N -0.495356 9 N -0.529288 10 C 0.246401 11 C -0.098668 12 C -0.071014 13 C 0.030805 14 C -0.312623 15 C 0.064866 16 C 0.317548 17 C -0.129394 18 C 0.256799 19 C -0.193189 20 C -0.143734 21 C 0.284906 22 C -0.340030 23 C 0.355883 24 C 0.096092 25 C 0.230829 26 C -0.134899 27 C -0.124479 28 C -0.092795 29 C -0.086813 30 C 0.092593 31 C 0.252299 32 H 0.125361 33 H 0.164962 34 H 0.152841 35 H 0.135558 36 H 0.116557 37 H 0.115680 38 H 0.334515 39 H 0.122696 40 H 0.136186 41 H 0.123962 42 H 0.164488 43 H 0.164566 44 H 0.141278 45 H 0.116831 46 H 0.126535 47 H 0.130190 48 H 0.129473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.257324 2 F -0.302451 3 F -0.299178 4 O -0.251533 5 N -0.259232 6 N -0.465397 7 N -0.323436 8 N -0.495356 9 N -0.529288 10 C 0.246401 11 C 0.026693 12 C 0.246789 13 C 0.030805 14 C 0.055173 15 C 0.064866 16 C 0.317548 17 C -0.006698 18 C 0.256799 19 C -0.057003 20 C -0.019771 21 C 0.449394 22 C -0.175464 23 C 0.355883 24 C 0.096092 25 C 0.372107 26 C -0.018068 27 C 0.002056 28 C 0.037395 29 C 0.042660 30 C 0.092593 31 C 0.252299 APT charges: 1 1 S -0.232968 2 F -0.649002 3 F -0.694718 4 O -0.884984 5 N -0.335416 6 N -0.661205 7 N -0.421442 8 N -0.622345 9 N -0.616587 10 C 0.702145 11 C 0.073151 12 C 0.316246 13 C -0.257388 14 C 0.017338 15 C 0.499877 16 C 0.710453 17 C 0.046538 18 C 0.090207 19 C -0.255167 20 C -0.193421 21 C 0.404617 22 C -0.018450 23 C 0.820933 24 C 0.404843 25 C 0.327632 26 C -0.217301 27 C -0.242823 28 C 0.097086 29 C 0.128261 30 C -0.182865 31 C 0.520223 32 H -0.000718 33 H -0.022637 34 H 0.052262 35 H 0.026273 36 H -0.015483 37 H -0.022380 38 H 0.494924 39 H 0.104093 40 H 0.097281 41 H 0.064023 42 H 0.108842 43 H 0.115089 44 H 0.072464 45 H 0.050928 46 H 0.098153 47 H 0.052476 48 H 0.050945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.232968 2 F -0.649002 3 F -0.694718 4 O -0.390060 5 N -0.335416 6 N -0.661205 7 N -0.421442 8 N -0.622345 9 N -0.616587 10 C 0.702145 11 C 0.072433 12 C 0.345871 13 C -0.257388 14 C 0.005748 15 C 0.499877 16 C 0.710453 17 C 0.150631 18 C 0.090207 19 C -0.157887 20 C -0.129399 21 C 0.513459 22 C 0.096639 23 C 0.820933 24 C 0.404843 25 C 0.400097 26 C -0.166373 27 C -0.144670 28 C 0.149562 29 C 0.179206 30 C -0.182865 31 C 0.520223 Electronic spatial extent (au): = 17579.3249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3291 Y= -3.3353 Z= 5.2289 Tot= 8.1772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5046 YY= -190.5556 ZZ= -167.3456 XY= -5.9836 XZ= 25.4958 YZ= -5.5488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3694 YY= 12.5797 ZZ= 35.7897 XY= -5.9836 XZ= 25.4958 YZ= -5.5488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.3533 YYY= 7.3606 ZZZ= -38.6305 XYY= 12.9145 XXY= -143.3787 XXZ= 224.1952 XZZ= -28.1432 YZZ= 15.7141 YYZ= -36.6631 XYZ= 25.0374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25846.2363 YYYY= -3114.0480 ZZZZ= -1956.7928 XXXY= -792.3525 XXXZ= 1636.8713 YYYX= 354.3005 YYYZ= 42.2332 ZZZX= 21.9794 ZZZY= 155.8735 XXYY= -3935.5042 XXZZ= -3415.6891 YYZZ= -830.8063 XXYZ= 104.6826 YYXZ= 57.4005 ZZXY= -55.4720 N-N= 3.075659897828D+03 E-N=-1.035219680922D+04 KE= 1.781552606621D+03 Exact polarizability: 495.421 49.247 234.691 -38.707 -64.745 363.642 Approx polarizability: 570.434 58.952 282.852 -56.593 -91.357 493.593 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 --- -3.8345 -1.0409 -0.0003 0.0008 0.0008 7.0358 Low frequencies --- 10.9867 15.6639 22.4938 Diagonal vibrational polarizability: 66.4864963 188.0905646 73.7885873 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 -- 10.9685 15.6112 22.4423 Red. masses -- 7.6593 4.1572 7.7598 Frc consts -- 0.0005 0.0006 0.0023 IR Inten -- 0.5302 0.1097 0.3990 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.14 -0.03 -0.01 -0.06 -0.04 -0.03 0.04 -0.10 2 9 0.03 0.07 0.04 0.03 -0.00 0.00 0.10 0.01 0.02 3 9 -0.05 0.07 0.13 -0.03 0.05 0.07 -0.06 -0.07 0.20 4 8 -0.01 -0.10 -0.07 -0.01 -0.02 -0.04 -0.07 0.05 -0.11 5 7 0.10 -0.00 -0.09 0.03 -0.01 -0.01 -0.04 0.02 -0.05 6 7 -0.02 -0.04 -0.00 -0.00 -0.01 -0.02 0.03 0.05 -0.07 7 7 0.09 -0.05 -0.12 0.02 -0.01 -0.02 -0.13 0.02 -0.07 8 7 0.15 0.03 -0.12 0.05 0.00 0.01 -0.10 -0.03 0.02 9 7 -0.07 0.23 0.09 -0.00 0.05 0.05 0.16 -0.13 0.17 10 6 0.01 -0.05 -0.04 0.00 -0.01 -0.03 -0.01 0.04 -0.08 11 6 -0.02 -0.05 -0.01 -0.00 -0.02 -0.04 0.02 0.05 -0.12 12 6 0.07 -0.01 -0.07 0.03 -0.02 -0.03 0.02 0.04 -0.09 13 6 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.04 -0.08 0.01 -0.01 -0.01 -0.05 0.05 0.09 -0.15 15 6 -0.02 -0.07 -0.01 -0.00 -0.03 -0.03 0.01 0.05 -0.10 16 6 0.00 0.04 0.05 0.01 0.01 0.01 0.03 -0.00 0.04 17 6 -0.03 -0.04 0.01 -0.03 0.01 0.01 -0.10 -0.01 0.01 18 6 -0.02 -0.06 -0.00 -0.01 -0.01 -0.01 0.01 0.03 -0.04 19 6 -0.01 0.07 0.09 -0.00 0.02 0.04 0.02 -0.03 0.11 20 6 -0.05 -0.01 0.05 -0.04 0.02 0.03 -0.11 -0.03 0.09 21 6 0.13 0.04 -0.09 0.05 -0.00 0.00 -0.02 -0.02 0.01 22 6 -0.01 -0.12 -0.02 -0.02 -0.04 -0.02 -0.02 0.03 -0.05 23 6 -0.04 0.04 0.09 -0.02 0.03 0.04 -0.05 -0.05 0.13 24 6 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.04 0.01 -0.00 25 6 0.12 -0.02 -0.14 0.03 -0.00 -0.00 -0.17 -0.01 -0.03 26 6 -0.01 -0.11 -0.02 -0.06 0.23 0.08 0.02 -0.07 0.02 27 6 -0.06 0.14 0.06 0.04 -0.20 -0.06 0.09 0.06 0.02 28 6 -0.02 -0.05 0.00 -0.05 0.24 0.09 0.05 -0.11 0.07 29 6 -0.07 0.20 0.08 0.04 -0.19 -0.05 0.12 0.03 0.06 30 6 -0.05 0.11 0.05 -0.00 0.03 0.03 0.10 -0.05 0.09 31 6 -0.06 0.17 0.08 -0.00 0.04 0.04 0.13 -0.09 0.13 32 1 -0.03 -0.03 -0.00 -0.01 -0.03 -0.05 0.03 0.01 -0.14 33 1 0.08 -0.04 -0.10 0.03 -0.03 -0.04 0.03 0.07 -0.15 34 1 0.08 0.03 -0.05 0.04 -0.02 -0.02 0.09 0.03 -0.06 35 1 -0.03 -0.11 0.00 -0.00 -0.00 -0.04 0.05 0.12 -0.13 36 1 -0.04 -0.06 0.00 -0.01 0.01 -0.06 0.06 0.09 -0.17 37 1 -0.07 -0.08 0.02 -0.02 -0.01 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.10 -0.09 -0.01 -0.02 -0.03 -0.11 0.05 -0.11 39 1 -0.04 -0.09 -0.01 -0.04 0.00 -0.00 -0.14 0.00 -0.02 40 1 -0.00 0.12 0.12 0.01 0.03 0.05 0.07 -0.04 0.15 41 1 -0.07 -0.04 0.06 -0.05 0.03 0.04 -0.17 -0.05 0.10 42 1 0.13 0.08 -0.08 0.06 -0.00 0.01 0.05 -0.03 0.04 43 1 -0.01 -0.14 -0.02 -0.02 -0.06 -0.02 -0.05 0.02 -0.04 44 1 0.13 -0.04 -0.16 0.03 -0.00 0.00 -0.24 -0.01 -0.03 45 1 0.01 -0.24 -0.06 -0.09 0.41 0.14 -0.02 -0.12 0.01 46 1 -0.07 0.22 0.08 0.08 -0.36 -0.12 0.10 0.13 -0.00 47 1 -0.01 -0.13 -0.02 -0.09 0.41 0.15 0.04 -0.17 0.09 48 1 -0.09 0.32 0.12 0.08 -0.35 -0.10 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.9066 41.0539 48.6016 Red. masses -- 9.4734 7.5931 7.4349 Frc consts -- 0.0076 0.0075 0.0103 IR Inten -- 0.1791 1.7570 0.3240 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.02 0.04 0.04 -0.15 -0.02 -0.07 0.21 0.03 2 9 0.02 -0.03 -0.01 -0.05 0.33 0.06 -0.02 0.09 -0.01 3 9 -0.03 0.37 0.04 0.07 -0.10 -0.07 -0.01 0.06 -0.02 4 8 0.06 -0.06 0.01 0.03 0.04 0.00 0.02 -0.08 -0.05 5 7 -0.05 -0.08 -0.02 -0.02 0.04 0.02 0.04 -0.08 0.02 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.12 -0.09 -0.04 -0.17 0.01 -0.04 -0.11 -0.11 -0.04 8 7 -0.26 -0.24 -0.10 -0.10 -0.02 0.09 0.16 0.01 0.24 9 7 0.01 0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.09 0.05 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.05 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 -0.03 -0.00 0.03 0.06 0.00 0.01 -0.04 -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 0.01 0.02 -0.01 -0.05 -0.04 16 6 0.02 0.02 -0.00 -0.01 0.18 0.02 -0.01 0.04 -0.02 17 6 0.05 0.04 0.00 0.07 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.01 0.02 0.02 -0.06 -0.00 -0.02 -0.00 -0.02 19 6 -0.00 0.15 0.01 0.01 0.13 0.00 -0.02 0.08 -0.01 20 6 0.03 0.16 0.02 0.09 -0.16 -0.07 0.02 -0.08 -0.05 21 6 -0.14 -0.17 -0.06 0.02 0.02 0.09 0.20 -0.01 0.19 22 6 0.05 0.02 0.03 0.04 -0.17 -0.03 -0.07 0.20 0.03 23 6 -0.00 0.23 0.02 0.05 -0.04 -0.04 -0.00 0.02 -0.03 24 6 0.04 -0.01 0.01 0.01 -0.05 -0.00 -0.01 -0.03 -0.02 25 6 -0.24 -0.18 -0.09 -0.21 -0.03 0.00 -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 0.01 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 -0.01 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.02 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.05 0.02 32 1 0.04 -0.03 0.04 -0.02 0.09 0.04 -0.01 -0.07 -0.05 33 1 0.02 0.02 -0.03 0.06 0.11 -0.08 0.07 -0.08 -0.11 34 1 0.06 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.02 35 1 0.04 -0.08 0.04 -0.03 -0.01 0.04 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.06 0.01 -0.07 -0.05 37 1 0.04 -0.06 0.07 -0.05 0.02 0.07 -0.00 -0.08 -0.04 38 1 0.03 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.00 0.00 0.10 -0.20 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.20 0.01 -0.02 0.23 0.02 -0.03 0.15 0.00 41 1 0.03 0.22 0.03 0.13 -0.30 -0.10 0.03 -0.12 -0.06 42 1 -0.11 -0.18 -0.05 0.13 0.04 0.15 0.34 0.02 0.27 43 1 0.05 0.05 0.03 0.07 -0.27 -0.06 -0.10 0.36 0.07 44 1 -0.32 -0.21 -0.12 -0.33 -0.06 -0.03 -0.13 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.02 0.02 0.01 -0.02 -0.08 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.00 -0.02 -0.03 47 1 0.04 0.01 -0.02 0.00 0.04 0.00 -0.02 -0.03 -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 -- 56.1940 67.2055 71.7533 Red. masses -- 9.0575 6.2561 7.2504 Frc consts -- 0.0169 0.0166 0.0220 IR Inten -- 1.2469 0.3604 0.6134 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.14 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 0.05 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 -0.11 -0.10 -0.17 -0.06 0.07 0.08 0.01 9 7 -0.01 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 -0.02 -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 0.01 -0.00 0.00 -0.07 -0.09 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 -0.11 -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 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.12 -0.02 -0.02 -0.08 -0.03 21 6 -0.12 -0.00 -0.09 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.02 -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 0.14 0.01 0.12 0.07 0.02 0.02 26 6 0.04 -0.20 -0.08 -0.03 0.04 -0.00 0.01 0.05 -0.06 27 6 0.08 -0.24 -0.11 -0.02 0.06 -0.00 0.09 0.07 -0.09 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.16 -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 0.09 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 -0.07 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 -0.11 0.03 0.08 0.00 0.01 -0.10 -0.12 -0.17 0.24 37 1 -0.08 0.03 0.03 -0.00 -0.02 -0.12 -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 0.04 -0.18 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.19 0.07 -0.16 0.12 -0.02 41 1 -0.01 0.02 0.03 0.03 -0.20 -0.03 0.01 -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 0.03 0.02 -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 0.14 0.02 0.02 45 1 0.03 -0.22 -0.08 -0.04 0.03 -0.00 -0.03 0.05 -0.06 46 1 0.09 -0.28 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.06 -0.00 -0.03 0.01 0.01 0.01 0.02 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 -- 95.5305 123.2274 137.9955 Red. masses -- 5.7782 4.2235 7.9225 Frc consts -- 0.0311 0.0378 0.0889 IR Inten -- 3.1353 3.5666 6.9116 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 0.06 4 8 -0.06 0.03 -0.04 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 0.07 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 -0.02 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 -0.03 0.01 0.02 13 6 -0.02 -0.11 -0.05 0.02 -0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.21 0.15 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 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 -0.01 0.08 -0.00 0.00 0.00 -0.07 0.07 0.01 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 0.08 -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 0.01 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.00 0.02 24 6 0.06 -0.05 0.07 -0.01 0.00 -0.00 -0.11 0.04 -0.08 25 6 0.07 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.05 0.04 -0.01 -0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.11 -0.04 -0.16 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.14 -0.06 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.00 -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 -0.04 0.04 0.07 34 1 -0.13 -0.03 -0.06 0.12 0.04 -0.10 -0.06 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.31 0.11 0.24 0.14 0.06 36 1 0.25 0.03 -0.14 -0.12 -0.21 0.28 0.20 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.12 0.35 0.12 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 0.02 -0.08 0.09 -0.14 -0.04 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 0.03 -0.00 0.08 -0.15 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.04 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 -0.00 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.09 -0.05 -0.19 48 1 -0.01 -0.08 0.03 -0.01 -0.01 -0.01 -0.16 -0.08 -0.16 13 14 15 A A A Frequencies -- 144.7632 162.2962 185.2769 Red. masses -- 8.0185 6.3414 7.0027 Frc consts -- 0.0990 0.0984 0.1416 IR Inten -- 6.6433 3.4853 1.7634 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 0.04 -0.01 2 9 -0.11 0.06 0.01 -0.09 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.08 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.08 -0.07 -0.09 -0.06 -0.05 -0.07 -0.12 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 0.09 0.04 -0.13 0.05 -0.01 0.04 -0.00 7 7 0.08 -0.04 0.00 0.01 0.04 -0.02 0.11 0.14 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.02 0.21 0.08 0.12 -0.17 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 0.03 -0.00 0.01 -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 0.06 -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 0.04 -0.08 0.09 0.02 0.03 -0.15 0.03 18 6 -0.03 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.07 -0.02 20 6 -0.08 0.14 0.02 -0.09 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 -0.01 -0.05 -0.03 24 6 -0.01 0.11 0.03 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.10 -0.00 -0.01 0.03 0.03 -0.10 -0.02 -0.04 26 6 0.01 -0.00 -0.01 0.05 -0.00 -0.05 -0.01 -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 0.14 0.03 35 1 0.19 0.01 0.08 0.36 0.10 0.11 -0.08 0.07 -0.00 36 1 0.17 -0.03 -0.06 0.28 0.12 -0.22 -0.06 0.05 0.07 37 1 0.13 0.00 0.06 0.13 0.03 -0.03 -0.02 0.08 0.03 38 1 -0.01 -0.06 -0.07 -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 -0.12 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.02 0.02 0.10 -0.14 0.01 0.01 -0.11 -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 0.04 0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.00 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.08 0.01 0.20 -0.08 -0.02 0.03 0.01 48 1 0.04 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.4640 212.7741 225.0529 Red. masses -- 6.1291 4.0658 1.6146 Frc consts -- 0.1437 0.1085 0.0482 IR Inten -- 2.8556 4.2151 0.0685 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 -0.03 0.03 -0.04 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 -0.08 0.02 -0.17 0.00 -0.01 -0.00 -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 -0.10 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 0.00 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 0.05 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 -0.12 -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 -0.13 -0.00 -0.03 -0.00 25 6 -0.03 0.17 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 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 0.12 0.15 -0.03 0.02 0.01 0.00 0.02 -0.01 -0.01 35 1 0.12 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 -0.05 -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 0.13 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 -0.00 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 0.04 0.11 -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 -0.04 -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 -- 237.4488 239.4413 276.1603 Red. masses -- 2.5370 6.6943 6.5196 Frc consts -- 0.0843 0.2261 0.2930 IR Inten -- 0.4574 0.7531 0.7953 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 -0.01 -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 0.01 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 0.17 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 -0.00 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.46 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 0.07 0.01 0.01 0.00 -0.00 -0.07 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 -0.11 -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 0.12 -0.09 -0.22 0.27 -0.07 36 1 -0.11 -0.25 0.23 -0.02 -0.15 0.12 -0.21 0.27 -0.05 37 1 0.42 0.19 -0.29 0.21 0.07 -0.07 -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 -0.02 0.03 -0.01 0.01 40 1 0.01 -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 -0.08 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 -0.18 -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 -- 282.7599 285.3481 299.2706 Red. masses -- 6.9679 4.7777 8.7681 Frc consts -- 0.3282 0.2292 0.4627 IR Inten -- 0.6184 0.4611 5.2095 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 -0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.01 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.00 0.01 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.11 -0.01 -0.05 -0.05 -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 -0.02 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.01 -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 -0.04 -0.04 -0.00 0.22 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.01 -0.05 -0.05 -0.06 -0.01 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 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.02 0.01 0.02 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 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 0.03 0.31 0.07 -0.13 0.10 0.04 0.00 -0.08 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.05 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.04 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.04 -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 0.08 -0.02 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.09 0.08 -0.02 -0.04 0.00 -0.00 32 1 0.09 0.04 0.01 -0.03 -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 -0.02 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.00 35 1 0.00 -0.15 -0.03 0.20 -0.09 0.08 -0.02 0.17 0.02 36 1 -0.06 0.05 0.01 0.29 -0.43 0.01 -0.05 0.22 -0.06 37 1 -0.15 -0.08 0.03 0.43 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.07 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 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 -0.00 0.02 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.01 0.42 0.09 -0.18 0.17 0.08 0.00 -0.19 -0.05 44 1 -0.01 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.36 -0.06 0.04 -0.08 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.00 0.08 -0.05 -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 0.04 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9122 338.8222 354.4988 Red. masses -- 7.8544 6.8520 4.3433 Frc consts -- 0.4707 0.4635 0.3216 IR Inten -- 2.5066 11.1345 4.0282 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.10 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.09 0.22 0.08 -0.04 0.06 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.02 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 0.03 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 -0.01 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.03 0.05 0.01 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 0.07 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.01 0.09 -0.08 -0.20 0.18 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.30 0.13 0.02 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.05 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 0.12 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.10 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.18 -0.08 0.21 -0.29 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.07 0.04 0.00 -0.01 -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 0.04 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 -- 384.5467 397.3490 407.8042 Red. masses -- 6.2399 5.1169 2.8291 Frc consts -- 0.5437 0.4760 0.2772 IR Inten -- 0.8761 6.2878 1.4242 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.05 -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 -0.02 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.23 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 0.15 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 0.05 -0.08 -0.00 0.07 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.14 -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 0.03 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 -0.08 0.01 0.14 -0.06 0.17 0.07 0.01 0.07 -0.04 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.12 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 -0.01 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.01 0.09 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.10 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.10 -0.03 29 6 0.02 0.01 -0.02 0.02 0.00 -0.02 -0.02 0.09 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 0.15 0.03 -0.10 -0.00 33 1 0.06 0.10 -0.11 0.06 0.08 -0.17 0.18 0.20 -0.39 34 1 0.17 -0.08 -0.04 0.19 0.00 0.01 0.48 0.17 0.21 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.17 0.01 -0.06 -0.03 36 1 -0.13 -0.11 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 -0.04 -0.07 -0.05 38 1 0.20 0.08 -0.01 -0.00 0.01 -0.05 -0.18 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.30 -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 -0.23 -0.01 -0.11 0.16 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 -0.03 0.21 0.07 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.04 -0.21 -0.06 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.04 -0.22 -0.07 48 1 0.05 0.01 -0.02 0.05 -0.00 -0.02 -0.04 0.19 0.06 31 32 33 A A A Frequencies -- 409.3675 443.7794 468.2971 Red. masses -- 2.9631 6.0074 5.3899 Frc consts -- 0.2926 0.6971 0.6964 IR Inten -- 0.3973 0.5048 1.2258 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 -0.00 -0.00 0.03 0.03 0.02 -0.04 -0.01 -0.00 0.00 3 9 0.01 0.02 -0.04 -0.03 0.01 0.04 0.00 -0.00 -0.01 4 8 0.04 -0.03 -0.06 -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 -0.03 -0.01 0.22 -0.01 0.12 -0.01 -0.12 -0.06 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 -0.03 0.02 0.04 12 6 -0.08 -0.03 -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 -0.01 14 6 0.01 0.05 0.03 -0.02 -0.01 -0.00 0.02 0.04 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 0.00 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.03 0.02 0.03 -0.06 -0.04 -0.01 0.01 0.01 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 -0.07 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.00 0.01 0.01 24 6 -0.00 -0.01 -0.01 -0.05 0.09 -0.14 -0.06 0.30 0.12 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.17 0.05 -0.12 0.01 -0.13 0.01 0.02 0.03 27 6 0.03 -0.17 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.04 28 6 0.03 -0.17 -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 -0.04 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.09 0.03 31 6 0.00 0.00 0.00 0.03 0.01 0.16 -0.06 0.32 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.03 33 1 -0.10 -0.11 0.22 -0.03 -0.02 0.15 -0.02 -0.01 0.04 34 1 -0.28 -0.10 -0.12 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.03 -0.06 -0.09 -0.08 0.03 0.10 0.08 36 1 0.01 0.03 0.03 -0.08 0.10 0.10 0.04 0.01 0.00 37 1 0.03 0.06 0.04 -0.10 -0.05 -0.03 0.06 0.06 0.03 38 1 0.10 -0.02 -0.07 -0.08 -0.07 -0.02 0.02 0.01 -0.02 39 1 -0.04 0.04 -0.00 -0.02 0.18 0.07 -0.00 -0.05 -0.02 40 1 0.02 -0.00 0.05 -0.05 0.09 -0.04 0.03 -0.04 0.01 41 1 -0.03 -0.05 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 0.04 0.02 -0.11 -0.16 0.30 0.04 -0.12 -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 0.38 0.12 -0.23 -0.05 -0.15 0.06 -0.17 -0.03 46 1 0.07 -0.34 -0.12 0.03 0.05 -0.27 0.03 -0.16 -0.01 47 1 0.06 -0.35 -0.11 -0.11 -0.11 0.04 0.10 -0.45 -0.15 48 1 -0.07 0.38 0.12 0.19 -0.02 -0.11 0.06 -0.47 -0.13 34 35 36 A A A Frequencies -- 480.9403 516.8351 526.6855 Red. masses -- 3.1596 6.4987 5.7902 Frc consts -- 0.4306 1.0228 0.9463 IR Inten -- 7.8070 4.8716 29.5607 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 0.00 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 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -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 0.10 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 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 -0.00 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.04 -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 -- 537.2253 568.4851 569.2901 Red. masses -- 8.9337 5.3614 5.5726 Frc consts -- 1.5191 1.0209 1.0641 IR Inten -- 12.8711 8.1161 6.6821 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 -0.03 0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.01 -0.03 3 9 0.02 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.00 0.02 4 8 0.01 0.01 0.02 0.01 -0.02 0.00 0.01 -0.02 0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 7 0.04 -0.01 0.04 -0.02 0.02 -0.03 0.02 0.01 0.01 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 -0.02 -0.08 -0.10 0.08 -0.09 0.06 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 0.04 -0.05 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.01 0.01 13 6 -0.03 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.01 14 6 -0.00 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 -0.02 -0.03 15 6 0.01 0.02 -0.01 -0.03 0.11 -0.00 -0.00 0.12 0.01 16 6 -0.01 0.01 0.02 -0.02 -0.03 -0.02 -0.03 -0.01 -0.01 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 0.02 0.01 0.02 18 6 -0.08 -0.05 0.11 0.01 -0.08 -0.05 0.02 -0.08 -0.01 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 0.07 -0.02 -0.01 0.06 0.04 23 6 0.02 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 24 6 -0.24 -0.08 0.10 0.06 -0.14 0.03 -0.04 -0.09 -0.11 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 0.02 0.06 0.08 -0.07 0.07 -0.05 27 6 -0.17 -0.08 0.14 0.02 0.07 0.08 -0.06 0.08 -0.04 28 6 -0.25 -0.03 -0.04 -0.06 -0.02 -0.12 0.07 -0.06 0.12 29 6 -0.12 -0.07 0.15 -0.04 -0.02 -0.14 0.06 -0.08 0.14 30 6 0.08 0.03 -0.05 -0.01 -0.18 -0.15 0.09 -0.19 0.05 31 6 0.30 0.07 -0.05 0.10 0.20 0.36 -0.20 0.30 -0.27 32 1 0.02 -0.01 0.00 0.02 0.01 -0.05 0.05 0.01 -0.05 33 1 0.00 -0.01 -0.07 -0.00 0.01 0.04 0.00 0.01 -0.00 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 -0.10 -0.07 -0.03 -0.13 -0.10 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 -0.01 0.03 -0.05 -0.02 0.03 38 1 -0.01 0.00 0.00 -0.03 -0.03 -0.05 -0.11 -0.05 -0.10 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 0.03 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 0.03 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 0.12 -0.04 -0.03 0.10 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 -0.04 0.00 0.08 0.38 0.19 -0.25 0.31 0.03 46 1 -0.12 -0.05 0.08 -0.10 0.32 0.26 -0.04 0.38 -0.07 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.13 -0.05 0.11 0.31 48 1 -0.33 -0.10 0.12 -0.20 0.22 -0.07 0.13 0.16 0.22 40 41 42 A A A Frequencies -- 582.7989 586.0961 611.2386 Red. masses -- 4.9746 1.5485 5.5834 Frc consts -- 0.9955 0.3134 1.2291 IR Inten -- 7.0364 96.7804 4.5295 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 0.08 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 0.03 0.00 0.06 0.03 4 8 0.07 -0.04 0.01 -0.00 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 -0.11 7 7 0.01 -0.01 0.00 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 -0.02 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 -0.01 -0.01 -0.01 -0.03 0.02 -0.11 -0.04 11 6 0.03 0.13 -0.14 -0.04 -0.03 0.03 0.15 -0.03 0.07 12 6 -0.02 0.01 -0.02 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.07 -0.04 0.07 -0.02 -0.00 0.03 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.06 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.02 0.22 -0.03 -0.01 -0.06 0.01 0.11 -0.02 -0.04 16 6 -0.16 -0.08 -0.03 -0.06 0.02 0.00 -0.10 0.32 0.08 17 6 0.10 0.00 0.08 0.05 -0.02 0.03 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 -0.03 0.03 -0.06 -0.03 0.01 -0.03 0.00 0.01 20 6 0.12 0.01 0.05 0.05 0.01 0.02 -0.01 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.02 0.02 0.05 0.02 22 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 -0.05 -0.00 -0.08 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 0.01 -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 -0.04 -0.02 0.03 27 6 -0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.01 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 0.04 0.00 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.05 -0.01 0.02 0.01 0.02 0.02 -0.03 32 1 0.07 0.08 -0.14 -0.05 -0.02 0.03 0.18 -0.01 0.11 33 1 -0.02 0.01 -0.03 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.01 0.00 -0.02 -0.00 -0.05 -0.07 0.09 -0.10 -0.06 35 1 -0.02 -0.26 -0.18 0.02 0.08 0.07 -0.05 0.09 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.24 0.15 37 1 -0.06 0.01 0.15 0.02 0.00 -0.03 -0.07 -0.03 -0.11 38 1 0.12 -0.03 -0.07 0.76 0.22 0.50 -0.23 0.01 0.01 39 1 0.17 0.01 0.15 0.10 0.00 0.08 0.00 0.05 0.03 40 1 -0.28 -0.00 -0.05 -0.08 -0.07 -0.03 -0.06 -0.00 -0.02 41 1 0.18 0.02 0.03 0.07 0.02 0.02 -0.09 0.48 0.11 42 1 0.01 -0.01 0.01 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.24 -0.02 -0.00 -0.06 0.03 0.03 -0.02 -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 0.00 -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 -0.26 -0.07 0.01 0.05 0.02 -0.06 0.02 0.02 48 1 0.01 -0.23 -0.06 0.01 0.05 0.01 -0.05 0.02 0.01 43 44 45 A A A Frequencies -- 614.6289 623.6134 637.9813 Red. masses -- 2.4160 5.1174 3.4546 Frc consts -- 0.5377 1.1726 0.8284 IR Inten -- 49.8121 18.1419 15.5189 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 -0.04 0.02 -0.06 -0.01 0.02 0.01 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 0.04 0.02 -0.09 -0.04 -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 0.01 -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 0.04 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.06 -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 0.07 0.00 -0.00 0.10 0.13 -0.01 0.03 0.03 -0.01 17 6 -0.05 -0.01 -0.07 0.05 -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 -0.02 0.05 0.03 -0.02 -0.20 -0.04 -0.08 0.21 0.05 24 6 -0.01 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 -0.03 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.01 -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 0.16 -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 -0.08 -0.07 -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 -0.06 -0.07 -0.05 -0.06 -0.16 38 1 0.69 0.14 0.48 0.15 0.04 0.19 -0.36 -0.02 -0.05 39 1 -0.07 0.01 -0.07 -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 -0.12 -0.10 -0.03 0.01 0.36 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 -0.06 -0.10 0.36 0.19 -0.03 0.14 0.01 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.04 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.07 0.00 -0.03 0.00 46 1 -0.00 -0.03 0.00 0.02 -0.09 -0.05 0.01 -0.03 -0.00 47 1 -0.04 -0.06 0.00 0.10 -0.19 -0.08 0.00 -0.06 -0.02 48 1 -0.02 -0.05 -0.01 0.07 -0.17 -0.06 0.01 -0.05 -0.02 46 47 48 A A A Frequencies -- 659.2835 661.5019 685.4511 Red. masses -- 7.1969 4.1572 3.9847 Frc consts -- 1.8431 1.0718 1.1031 IR Inten -- 0.3399 12.9652 15.0338 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -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 0.04 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 -0.11 -0.05 7 7 -0.04 -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 0.11 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.06 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.08 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -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 -0.08 -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 0.04 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 0.02 -0.06 0.03 0.09 -0.26 0.03 -0.03 -0.08 -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 0.01 -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 0.02 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 -0.01 -0.00 -0.01 -0.02 -0.13 -0.04 0.19 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 -0.08 -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 -0.36 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.28 -0.22 -0.21 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.02 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 0.07 49 50 51 A A A Frequencies -- 691.2862 705.7104 718.3068 Red. masses -- 3.8848 5.6104 4.6571 Frc consts -- 1.0938 1.6463 1.4157 IR Inten -- 30.7778 11.5696 9.9458 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 0.08 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 0.10 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 0.03 -0.03 0.01 -0.04 -0.03 11 6 0.03 -0.02 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.06 0.03 -0.07 -0.03 -0.12 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.07 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 0.01 -0.07 0.03 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 -0.12 -0.04 0.09 -0.21 -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 -0.06 -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 -0.00 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 -0.30 0.04 -0.12 0.05 34 1 -0.04 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.01 0.12 0.10 0.17 -0.03 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 -0.23 38 1 -0.08 -0.02 -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 0.10 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.09 41 1 -0.07 -0.00 -0.02 0.14 0.03 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 -0.01 0.11 0.05 -0.02 0.14 0.01 44 1 -0.50 -0.39 -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 -0.13 -0.05 0.01 -0.27 -0.06 -0.02 0.07 0.03 48 1 0.03 -0.13 -0.04 0.05 -0.26 -0.09 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 734.6046 749.5736 762.6175 Red. masses -- 1.9275 7.3443 5.0162 Frc consts -- 0.6129 2.4312 1.7188 IR Inten -- 25.7466 3.3682 8.2305 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 0.00 -0.04 0.04 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.01 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.16 0.03 6 7 -0.00 0.06 0.00 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 0.01 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.03 -0.00 0.00 -0.06 0.05 -0.04 0.08 -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 0.10 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 -0.05 -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 -0.02 -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 -0.01 -0.05 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 0.02 -0.13 -0.04 0.01 -0.01 -0.00 -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 0.13 33 1 -0.01 0.02 -0.02 0.01 -0.11 -0.07 -0.19 0.22 -0.20 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.16 0.34 -0.14 35 1 0.02 0.03 0.04 0.04 0.00 0.05 -0.05 0.07 -0.03 36 1 0.03 -0.04 -0.05 0.04 -0.09 -0.06 -0.04 0.11 -0.01 37 1 0.03 0.02 0.01 0.04 0.09 0.13 -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 -0.02 -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 0.03 -0.25 -0.08 0.01 -0.03 -0.02 -0.05 0.06 0.06 46 1 0.03 -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 0.01 48 1 -0.03 0.16 0.05 0.01 0.01 0.00 -0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 773.0141 776.1589 778.1032 Red. masses -- 3.2252 2.1024 6.6793 Frc consts -- 1.1355 0.7462 2.3826 IR Inten -- 24.9785 32.9073 8.5030 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 0.11 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 0.17 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 -0.05 -0.04 -0.10 0.00 -0.04 -0.01 0.04 -0.05 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 -0.03 -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 0.14 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 0.08 0.07 -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 -0.12 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.01 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 0.02 -0.06 -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 -0.09 -0.12 0.04 -0.07 33 1 -0.03 -0.09 -0.22 0.01 -0.05 -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 -0.15 0.03 0.21 -0.04 0.04 0.11 0.03 0.06 0.10 38 1 0.10 -0.03 0.07 0.04 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.15 -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 0.07 0.02 42 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.00 43 1 0.04 -0.19 -0.11 -0.16 0.77 0.18 0.05 -0.12 -0.09 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.16 -0.06 -0.05 0.27 0.10 -0.25 -0.19 0.25 46 1 0.04 -0.17 -0.03 -0.07 0.29 0.10 -0.40 -0.16 0.09 47 1 0.02 -0.00 -0.02 0.01 0.01 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.02 0.03 -0.15 58 59 60 A A A Frequencies -- 833.5644 841.3319 848.0416 Red. masses -- 1.3972 1.4134 1.3694 Frc consts -- 0.5720 0.5894 0.5802 IR Inten -- 0.9717 63.3655 11.3243 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -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 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 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 -0.01 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 -0.02 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 0.07 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 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 -0.01 -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 0.02 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 -0.04 0.15 0.03 -0.00 0.00 0.00 40 1 0.12 -0.53 -0.13 -0.17 0.78 0.19 -0.00 0.01 0.00 41 1 -0.13 0.64 0.16 -0.10 0.49 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.01 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 -0.04 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 0.62 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 0.19 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.24 -0.08 61 62 63 A A A Frequencies -- 859.6853 867.8936 871.7610 Red. masses -- 5.0408 1.4087 1.6009 Frc consts -- 2.1950 0.6252 0.7168 IR Inten -- 34.4627 14.4321 29.2313 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 0.12 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 -0.01 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.08 -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 -0.01 -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 -0.01 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 0.01 -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 0.59 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 0.11 -0.07 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.10 0.07 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.21 0.04 0.02 0.00 0.00 -0.00 -0.03 0.13 0.04 48 1 -0.11 -0.17 0.11 0.00 0.00 -0.00 -0.14 0.71 0.23 64 65 66 A A A Frequencies -- 902.6769 912.3532 919.0619 Red. masses -- 1.3993 2.9397 4.7395 Frc consts -- 0.6718 1.4417 2.3587 IR Inten -- 4.9803 19.9951 5.8603 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 -0.04 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 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 -0.06 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.08 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 0.28 -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 -0.10 -0.00 0.07 -0.17 -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 0.22 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 -0.09 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 0.02 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 0.50 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.01 -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 -- 965.0073 974.7069 975.0193 Red. masses -- 2.4136 5.1481 1.3262 Frc consts -- 1.3243 2.8817 0.7428 IR Inten -- 1.3012 27.9098 0.0220 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 0.01 -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 -0.02 -0.00 -0.00 0.00 0.00 5 7 0.01 -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 -0.05 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 -0.12 -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 -0.01 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.01 -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 0.03 -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 0.21 0.18 0.00 0.04 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 -0.01 -0.03 0.00 -0.00 -0.00 37 1 0.05 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.25 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.14 0.54 0.11 -0.14 0.35 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 0.00 -0.07 0.04 -0.06 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.21 -0.02 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.05 -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 -0.04 0.00 -0.25 0.36 -0.04 0.00 -0.00 0.00 45 1 0.01 -0.01 0.01 0.00 -0.02 -0.00 0.11 -0.61 -0.20 46 1 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.01 0.00 0.02 0.01 -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 -- 980.0529 984.2229 997.3928 Red. masses -- 1.8790 2.4133 1.3245 Frc consts -- 1.0633 1.3774 0.7763 IR Inten -- 33.8836 42.6132 0.2580 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 -0.01 -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 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -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 -0.05 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.04 -0.01 0.06 0.02 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.04 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 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 -0.09 -0.07 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.11 0.00 -0.09 0.17 -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 0.18 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.01 -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 -0.08 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 -0.32 0.66 -0.01 -0.17 -0.48 -0.36 -0.00 0.00 0.00 40 1 -0.17 0.08 -0.19 -0.29 -0.02 -0.38 0.00 0.00 0.00 41 1 0.08 -0.38 0.02 -0.09 0.20 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 0.01 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 0.01 -0.02 -0.01 48 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.12 -0.59 -0.19 73 74 75 A A A Frequencies -- 1011.8205 1028.8700 1031.9979 Red. masses -- 2.6408 2.4486 3.1414 Frc consts -- 1.5929 1.5272 1.9712 IR Inten -- 47.5072 80.4921 6.0231 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 -0.10 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.10 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 -0.02 0.02 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 0.01 -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 0.05 0.07 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -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 0.02 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 -0.01 -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 -0.02 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 0.01 -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 0.30 0.09 -0.04 -0.39 -0.10 -0.03 -0.02 -0.03 33 1 -0.11 0.10 -0.36 -0.00 -0.08 -0.05 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.04 -0.03 0.06 -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 -0.03 -0.02 0.06 0.07 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.10 -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 -0.04 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.08 -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 -0.08 0.06 0.05 43 1 0.02 0.00 -0.01 -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 -0.09 0.04 0.08 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 0.12 -0.42 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 -- 1036.0174 1062.4540 1072.7144 Red. masses -- 3.1344 3.9836 2.2733 Frc consts -- 1.9821 2.6494 1.5413 IR Inten -- 30.2403 92.9199 10.1100 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 0.22 -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 0.09 -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 -0.04 -0.10 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 -0.01 -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 -0.04 28 6 -0.02 0.01 -0.05 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.05 -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 -0.43 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.03 -0.07 35 1 -0.02 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.01 0.09 36 1 0.03 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.18 -0.15 37 1 0.09 -0.10 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.17 38 1 -0.06 -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 0.02 0.00 -0.01 0.47 0.21 -0.47 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 -0.17 -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 0.14 0.01 0.06 -0.03 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.7545 1118.0329 1130.8303 Red. masses -- 2.9618 2.2372 1.8022 Frc consts -- 2.1375 1.6476 1.3579 IR Inten -- 4.1104 102.3995 23.0677 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 0.01 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -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 0.10 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.17 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.16 -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 -0.03 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 0.09 -0.15 -0.20 -0.11 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.03 -0.02 45 1 0.13 0.02 0.03 0.07 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.10 -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 -0.10 48 1 0.09 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1144.0966 1161.7635 1169.3743 Red. masses -- 1.4138 1.7972 2.1086 Frc consts -- 1.0903 1.4291 1.6989 IR Inten -- 6.5045 60.5106 24.1831 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 -0.03 -0.02 0.09 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 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 -0.09 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.05 -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 -0.08 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 -0.01 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.07 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.04 -0.04 -0.00 -0.03 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 0.02 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 0.04 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 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 0.41 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.37 -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 0.54 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.37 -0.11 0.08 0.08 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.13 -0.09 -0.08 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 -0.20 0.12 0.14 45 1 0.35 0.07 -0.05 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.42 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 -- 1173.3722 1196.0707 1205.1915 Red. masses -- 1.7812 2.4583 1.3599 Frc consts -- 1.4449 2.0721 1.1638 IR Inten -- 52.8890 19.7581 12.8084 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 -0.03 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 -0.00 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.01 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 0.06 -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 -0.03 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.00 -0.05 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.07 0.17 0.00 0.09 -0.13 -0.04 -0.00 0.00 -0.00 35 1 -0.01 0.03 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 -0.03 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 0.03 -0.33 -0.02 -0.35 0.02 0.00 0.02 40 1 -0.03 -0.00 -0.01 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.49 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.39 0.61 -0.09 0.01 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.04 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.41 0.16 0.39 -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 -0.23 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.51 -0.07 -0.07 88 89 90 A A A Frequencies -- 1227.9773 1235.4607 1242.3810 Red. masses -- 2.5678 1.7558 1.8295 Frc consts -- 2.2813 1.5790 1.6637 IR Inten -- 35.6961 52.4661 2.1667 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 0.04 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 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 0.02 -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 -0.01 0.01 32 1 0.02 -0.05 -0.00 -0.10 0.15 0.06 -0.00 -0.02 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.12 -0.11 0.01 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.17 -0.02 -0.03 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.04 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 0.01 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 0.43 0.03 0.13 -0.17 0.00 43 1 -0.41 -0.18 0.35 0.09 0.03 -0.07 0.50 0.20 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.25 -0.16 0.11 0.11 45 1 -0.35 -0.09 0.07 -0.19 -0.04 0.01 -0.43 -0.07 0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.23 47 1 0.17 0.07 -0.13 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 -- 1250.5524 1264.0389 1305.6526 Red. masses -- 2.4317 1.8361 3.9659 Frc consts -- 2.2406 1.7285 3.9834 IR Inten -- 16.7354 23.8585 79.2689 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 0.00 -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 -0.18 17 6 -0.01 -0.00 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.02 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 0.09 -0.18 -0.09 -0.05 0.07 -0.01 -0.01 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 -0.34 -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 0.20 0.01 0.16 41 1 0.02 0.01 -0.02 0.29 0.07 -0.05 -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 -0.05 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 94 95 96 A A A Frequencies -- 1312.0143 1317.9980 1334.0157 Red. masses -- 3.5294 2.8817 1.9179 Frc consts -- 3.5796 2.9494 2.0109 IR Inten -- 16.3113 48.5565 10.0996 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 -0.01 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 0.05 -0.08 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 -0.05 -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 -0.04 -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 0.01 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 0.02 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 -0.08 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 -0.01 -0.04 0.06 26 6 -0.09 -0.00 -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 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.01 0.05 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 0.76 0.27 33 1 0.02 -0.07 -0.02 -0.04 0.27 0.02 0.02 -0.12 0.06 34 1 -0.04 0.04 -0.01 0.13 -0.40 -0.04 -0.08 0.15 -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 0.01 -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 -0.18 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 -0.11 -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 0.20 -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 -- 1337.8411 1345.9825 1356.5738 Red. masses -- 2.1828 3.2189 2.7756 Frc consts -- 2.3018 3.4359 3.0095 IR Inten -- 5.5684 30.0488 15.4956 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 0.02 0.11 -0.09 -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 -0.02 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 -0.03 -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 -0.02 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 -0.01 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 -0.12 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.01 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 0.27 0.15 0.04 0.52 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.41 0.19 34 1 0.01 -0.01 0.00 0.13 -0.35 -0.04 0.07 -0.11 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.05 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.00 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 0.02 0.00 -0.04 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.07 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 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 -0.15 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 0.01 -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 0.23 0.18 -0.41 -0.03 -0.02 0.03 -0.14 -0.09 0.19 48 1 -0.53 -0.07 -0.08 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9745 1373.2449 1397.2613 Red. masses -- 3.1705 1.5540 2.3458 Frc consts -- 3.4600 1.7266 2.6983 IR Inten -- 1.4912 10.2566 38.3672 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 0.04 -0.01 0.05 -0.03 0.01 -0.05 -0.01 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 0.11 -0.00 8 7 -0.00 -0.03 0.04 -0.01 0.07 -0.06 0.02 -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 0.02 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 0.14 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 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 -0.00 -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 -0.21 -0.15 -0.27 33 1 -0.06 0.26 0.10 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.13 -0.04 0.03 0.49 0.20 0.05 0.43 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 -0.01 0.01 -0.03 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 -0.01 0.10 0.01 -0.17 0.20 0.02 -0.32 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 0.05 -0.04 -0.12 0.06 0.10 0.31 -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 -- 1405.6034 1411.3513 1440.4394 Red. masses -- 1.5184 1.2377 1.3931 Frc consts -- 1.7675 1.4526 1.7030 IR Inten -- 22.6158 1.4411 181.8037 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 0.03 -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 -0.04 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 0.04 0.05 0.02 -0.08 -0.10 -0.01 -0.01 -0.01 15 6 0.05 -0.01 0.05 0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -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 0.00 -0.00 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.64 -0.10 0.50 0.27 -0.06 0.20 -0.11 0.08 -0.06 33 1 0.01 -0.07 0.02 0.00 -0.02 -0.01 -0.01 -0.03 0.12 34 1 0.00 0.17 0.07 -0.00 0.02 0.01 0.04 0.27 0.12 35 1 -0.15 -0.18 -0.22 0.06 0.47 0.23 0.08 0.02 0.08 36 1 0.12 -0.09 -0.12 -0.23 0.31 0.36 -0.05 0.05 0.08 37 1 -0.12 -0.11 -0.20 -0.03 0.13 0.52 0.07 0.04 0.04 38 1 -0.04 -0.01 0.06 0.05 0.01 -0.08 -0.47 -0.06 0.75 39 1 0.02 -0.00 0.03 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.04 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.09 -0.08 -0.03 0.01 -0.01 -0.00 0.01 0.01 -0.03 43 1 0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.05 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 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1450.7401 1460.2030 1488.4645 Red. masses -- 3.1002 3.8012 1.4266 Frc consts -- 3.8443 4.7753 1.8622 IR Inten -- 15.7934 28.5373 29.9595 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 0.02 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 -0.06 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 0.04 -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 -0.06 0.04 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 -0.03 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 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 -0.21 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 -0.01 -0.05 -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 -0.00 -0.00 -0.01 38 1 -0.00 -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 -0.15 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.03 -0.09 0.05 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 -0.04 -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 -- 1495.8003 1499.1701 1505.9914 Red. masses -- 2.1653 1.0548 1.1056 Frc consts -- 2.8544 1.3968 1.4774 IR Inten -- 24.6216 6.6411 13.0644 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 0.15 -0.12 -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 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 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 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 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 -0.00 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 0.08 -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 -0.01 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 0.51 -0.44 0.00 -0.04 0.04 0.01 -0.06 0.03 34 1 -0.37 -0.13 -0.17 0.04 -0.01 0.01 0.02 0.01 0.01 35 1 0.15 -0.12 0.06 -0.04 -0.34 -0.17 0.55 -0.27 0.31 36 1 -0.07 0.07 0.10 -0.03 0.59 -0.20 -0.20 -0.13 0.46 37 1 0.16 0.05 -0.08 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 0.01 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 -0.20 0.11 0.16 0.01 -0.01 -0.01 0.02 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 -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 -0.00 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 -- 1511.2421 1531.7039 1556.0135 Red. masses -- 3.3871 3.3091 3.7629 Frc consts -- 4.5577 4.5742 5.3678 IR Inten -- 0.8124 148.5194 93.5768 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 -0.15 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -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 0.00 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 0.18 -0.13 0.08 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.13 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.18 0.05 -0.10 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.01 -0.00 -0.00 -0.03 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 -0.31 -0.08 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -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 -0.21 -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 -- 1561.1217 1563.0791 1605.2411 Red. masses -- 7.9215 3.3782 6.8808 Frc consts -- 11.3744 4.8629 10.4465 IR Inten -- 36.9521 40.6207 0.1036 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 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.02 -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 0.06 0.02 -0.01 0.12 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 -0.13 -0.15 -0.07 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 -0.05 -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 -0.04 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.08 0.34 25 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.08 0.01 0.03 -0.12 -0.01 -0.05 -0.17 0.02 -0.16 27 6 0.00 -0.02 0.07 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.02 0.02 -0.07 -0.04 -0.05 0.13 -0.01 -0.08 0.24 29 6 -0.09 0.00 -0.06 -0.14 -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 -0.41 0.01 -0.26 -0.03 -0.00 -0.02 -0.10 -0.00 -0.07 33 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.10 -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 0.02 0.02 -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 0.00 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 0.02 -0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.07 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.00 0.06 44 1 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.19 -0.03 0.01 0.49 0.09 -0.01 0.28 0.10 -0.15 46 1 0.10 0.04 -0.07 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.08 -0.01 -0.00 0.26 0.15 -0.30 0.31 0.12 -0.20 48 1 0.15 0.04 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.3390 1658.5240 1666.9642 Red. masses -- 8.4144 5.6975 7.3831 Frc consts -- 13.3395 9.2337 12.0876 IR Inten -- 73.7201 161.3078 152.4635 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 -0.06 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 0.10 -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 -0.28 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -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 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 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 -0.27 -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 0.13 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.03 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2335.7272 3066.3459 3099.1219 Red. masses -- 12.6835 1.0357 1.0840 Frc consts -- 40.7693 5.7377 6.1340 IR Inten -- 221.7191 29.5369 5.1200 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 -0.01 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 -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 0.23 0.01 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.25 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 -- 3104.0711 3137.0835 3164.1955 Red. masses -- 1.0627 1.1029 1.1024 Frc consts -- 6.0328 6.3948 6.5029 IR Inten -- 25.3919 35.4577 16.7721 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 -0.07 -0.05 0.08 -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 -- 3178.2409 3207.5856 3213.5862 Red. masses -- 1.1041 1.0882 1.0904 Frc consts -- 6.5710 6.5967 6.6347 IR Inten -- 1.4756 8.6235 4.9823 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 0.03 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.25 0.77 0.00 0.02 -0.05 46 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 -0.26 0.01 -0.18 47 1 -0.00 0.00 -0.00 -0.47 0.01 -0.32 0.06 -0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.08 -0.03 -0.29 0.89 130 131 132 A A A Frequencies -- 3222.5982 3223.6036 3234.1820 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7036 6.6704 6.7403 IR Inten -- 9.5487 1.5293 1.4401 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 -0.04 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.32 0.15 -0.35 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 0.80 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.01 -0.18 0.54 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 -0.02 0.52 47 1 0.68 -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 -- 3236.3475 3240.4355 3271.4704 Red. masses -- 1.0937 1.0937 1.0966 Frc consts -- 6.7490 6.7663 6.9146 IR Inten -- 4.1792 0.5757 4.2607 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 0.71 -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 -0.20 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 -- 3279.6029 3279.9159 3576.7855 Red. masses -- 1.1005 1.0947 1.0674 Frc consts -- 6.9738 6.9387 8.0460 IR Inten -- 1.2844 4.2794 491.3298 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 -0.02 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 0.17 -0.17 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 -- 6706.56402******************** X 0.99972 0.01827 -0.01497 Y -0.01178 0.93516 0.35402 Z 0.02047 -0.35375 0.93512 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): 0.26910 0.06214 0.05896 Zero-point vibrational energy 939782.4 (Joules/Mol) 224.61338 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.78 22.46 32.29 53.10 59.07 (Kelvin) 69.93 80.85 96.69 103.24 137.45 177.30 198.54 208.28 233.51 266.57 286.98 306.13 323.80 341.64 344.50 397.33 406.83 410.55 430.58 458.84 487.49 510.04 553.28 571.70 586.74 588.99 638.50 673.78 691.97 743.61 757.78 772.95 817.92 819.08 838.52 843.26 879.44 884.31 897.24 917.91 948.56 951.75 986.21 994.61 1015.36 1033.48 1056.93 1078.47 1097.24 1112.19 1116.72 1119.52 1199.31 1210.49 1220.14 1236.90 1248.71 1254.27 1298.75 1312.67 1322.33 1388.43 1402.39 1402.84 1410.08 1416.08 1435.03 1455.78 1480.31 1484.81 1490.60 1528.63 1543.40 1592.37 1608.60 1627.01 1646.10 1671.52 1682.47 1688.22 1720.88 1734.00 1766.79 1777.55 1787.51 1799.27 1818.67 1878.54 1887.70 1896.31 1919.35 1924.85 1936.57 1951.81 1958.14 1975.79 2010.35 2022.35 2030.62 2072.47 2087.29 2100.91 2141.57 2152.12 2156.97 2166.79 2174.34 2203.78 2238.76 2246.11 2248.92 2309.58 2360.08 2386.25 2398.39 3360.59 4411.79 4458.95 4466.07 4513.56 4552.57 4572.78 4615.00 4623.63 4636.60 4638.05 4653.27 4656.38 4662.26 4706.92 4718.62 4719.07 5146.20 Zero-point correction= 0.357944 (Hartree/Particle) Thermal correction to Energy= 0.384480 Thermal correction to Enthalpy= 0.385425 Thermal correction to Gibbs Free Energy= 0.297179 Sum of electronic and zero-point Energies= -1795.084094 Sum of electronic and thermal Energies= -1795.057558 Sum of electronic and thermal Enthalpies= -1795.056614 Sum of electronic and thermal Free Energies= -1795.144860 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.265 101.838 185.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.031 Vibrational 239.488 95.876 104.584 Vibration 1 0.593 1.987 7.827 Vibration 2 0.593 1.986 7.126 Vibration 3 0.593 1.985 6.405 Vibration 4 0.594 1.982 5.419 Vibration 5 0.594 1.981 5.208 Vibration 6 0.595 1.978 4.873 Vibration 7 0.596 1.975 4.587 Vibration 8 0.598 1.970 4.234 Vibration 9 0.598 1.967 4.105 Vibration 10 0.603 1.952 3.544 Vibration 11 0.610 1.930 3.049 Vibration 12 0.614 1.915 2.831 Vibration 13 0.616 1.908 2.740 Vibration 14 0.622 1.889 2.523 Vibration 15 0.631 1.860 2.275 Vibration 16 0.638 1.841 2.138 Vibration 17 0.644 1.821 2.020 Vibration 18 0.650 1.803 1.918 Vibration 19 0.656 1.783 1.822 Vibration 20 0.657 1.780 1.807 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.706 1.517 Vibration 23 0.683 1.701 1.501 Vibration 24 0.692 1.675 1.421 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 0.753 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.934 Vibration 31 0.774 1.450 0.929 Vibration 32 0.803 1.375 0.815 Vibration 33 0.825 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 0.924 1.099 0.507 Vibration 39 0.925 1.098 0.506 Vibration 40 0.940 1.069 0.480 Vibration 41 0.943 1.061 0.474 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.202992-136 -136.692521 -314.746162 Total V=0 0.891745D+28 27.950241 64.357808 Vib (Bot) 0.204445-152 -152.689423 -351.580390 Vib (Bot) 1 0.188905D+02 1.276244 2.938661 Vib (Bot) 2 0.132710D+02 1.122903 2.585580 Vib (Bot) 3 0.922917D+01 0.965163 2.222369 Vib (Bot) 4 0.560743D+01 0.748764 1.724092 Vib (Bot) 5 0.503938D+01 0.702377 1.617283 Vib (Bot) 6 0.425398D+01 0.628795 1.447855 Vib (Bot) 7 0.367639D+01 0.565422 1.301932 Vib (Bot) 8 0.306997D+01 0.487135 1.121669 Vib (Bot) 9 0.287364D+01 0.458432 1.055578 Vib (Bot) 10 0.215011D+01 0.332460 0.765518 Vib (Bot) 11 0.165712D+01 0.219354 0.505081 Vib (Bot) 12 0.147428D+01 0.168581 0.388173 Vib (Bot) 13 0.140277D+01 0.146988 0.338452 Vib (Bot) 14 0.124477D+01 0.095090 0.218952 Vib (Bot) 15 0.108206D+01 0.034250 0.078863 Vib (Bot) 16 0.999859D+00 -0.000061 -0.000141 Vib (Bot) 17 0.932416D+00 -0.030390 -0.069976 Vib (Bot) 18 0.877040D+00 -0.056980 -0.131202 Vib (Bot) 19 0.826736D+00 -0.082633 -0.190270 Vib (Bot) 20 0.819117D+00 -0.086654 -0.199528 Vib (Bot) 21 0.697598D+00 -0.156395 -0.360112 Vib (Bot) 22 0.678953D+00 -0.168161 -0.387204 Vib (Bot) 23 0.671864D+00 -0.172719 -0.397700 Vib (Bot) 24 0.635727D+00 -0.196729 -0.452986 Vib (Bot) 25 0.589831D+00 -0.229273 -0.527919 Vib (Bot) 26 0.548438D+00 -0.260873 -0.600682 Vib (Bot) 27 0.518925D+00 -0.284895 -0.655996 Vib (Bot) 28 0.468678D+00 -0.329126 -0.757840 Vib (Bot) 29 0.449432D+00 -0.347336 -0.799771 Vib (Bot) 30 0.434552D+00 -0.361958 -0.833440 Vib (Bot) 31 0.432388D+00 -0.364126 -0.838432 Vib (Bot) 32 0.388368D+00 -0.410757 -0.945802 Vib (Bot) 33 0.360702D+00 -0.442851 -1.019703 Vib (Bot) 34 0.347468D+00 -0.459085 -1.057083 Vib (Bot) 35 0.313217D+00 -0.504155 -1.160859 Vib (Bot) 36 0.304588D+00 -0.516288 -1.188796 Vib (Bot) 37 0.295686D+00 -0.529169 -1.218457 Vib (Bot) 38 0.271134D+00 -0.566817 -1.305144 Vib (Bot) 39 0.270535D+00 -0.567776 -1.307353 Vib (Bot) 40 0.260732D+00 -0.583805 -1.344261 Vib (Bot) 41 0.258406D+00 -0.587698 -1.353225 Vib (Bot) 42 0.241462D+00 -0.617151 -1.421042 Vib (Bot) 43 0.239280D+00 -0.621093 -1.430119 Vib (V=0) 0.898130D+12 11.953339 27.523580 Vib (V=0) 1 0.193971D+02 1.287738 2.965126 Vib (V=0) 2 0.137804D+02 1.139262 2.623247 Vib (V=0) 3 0.974270D+01 0.988679 2.276518 Vib (V=0) 4 0.612968D+01 0.787438 1.813142 Vib (V=0) 5 0.556413D+01 0.745397 1.716340 Vib (V=0) 6 0.478326D+01 0.679724 1.565123 Vib (V=0) 7 0.421024D+01 0.624307 1.437519 Vib (V=0) 8 0.361042D+01 0.557558 1.283825 Vib (V=0) 9 0.341681D+01 0.533621 1.228708 Vib (V=0) 10 0.270748D+01 0.432565 0.996018 Vib (V=0) 11 0.223091D+01 0.348482 0.802409 Vib (V=0) 12 0.205676D+01 0.313185 0.721134 Vib (V=0) 13 0.198922D+01 0.298683 0.687743 Vib (V=0) 14 0.184144D+01 0.265157 0.610547 Vib (V=0) 15 0.169199D+01 0.228398 0.525907 Vib (V=0) 16 0.161791D+01 0.208954 0.481134 Vib (V=0) 17 0.155802D+01 0.192572 0.443414 Vib (V=0) 18 0.150955D+01 0.178849 0.411814 Vib (V=0) 19 0.146617D+01 0.166186 0.382656 Vib (V=0) 20 0.145966D+01 0.164253 0.378205 Vib (V=0) 21 0.135828D+01 0.132989 0.306218 Vib (V=0) 22 0.134319D+01 0.128139 0.295051 Vib (V=0) 23 0.133750D+01 0.126293 0.290800 Vib (V=0) 24 0.130879D+01 0.116872 0.269107 Vib (V=0) 25 0.127324D+01 0.104910 0.241565 Vib (V=0) 26 0.124215D+01 0.094173 0.216842 Vib (V=0) 27 0.122061D+01 0.086578 0.199353 Vib (V=0) 28 0.118532D+01 0.073834 0.170010 Vib (V=0) 29 0.117230D+01 0.069039 0.158969 Vib (V=0) 30 0.116245D+01 0.065373 0.150527 Vib (V=0) 31 0.116103D+01 0.064843 0.149307 Vib (V=0) 32 0.113311D+01 0.054273 0.124967 Vib (V=0) 33 0.111653D+01 0.047869 0.110223 Vib (V=0) 34 0.110888D+01 0.044884 0.103350 Vib (V=0) 35 0.109000D+01 0.037428 0.086181 Vib (V=0) 36 0.108547D+01 0.035617 0.082012 Vib (V=0) 37 0.108089D+01 0.033781 0.077782 Vib (V=0) 38 0.106878D+01 0.028889 0.066520 Vib (V=0) 39 0.106850D+01 0.028773 0.066253 Vib (V=0) 40 0.106390D+01 0.026900 0.061940 Vib (V=0) 41 0.106283D+01 0.026462 0.060932 Vib (V=0) 42 0.105525D+01 0.023356 0.053779 Vib (V=0) 43 0.105431D+01 0.022967 0.052883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276413D+08 7.441559 17.134822 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000002885 -0.000002078 2 9 0.000000382 -0.000002511 -0.000000736 3 9 -0.000000189 0.000000631 -0.000000159 4 8 -0.000000246 0.000001338 0.000000562 5 7 -0.000000334 -0.000001040 0.000002939 6 7 0.000000180 -0.000000089 -0.000001291 7 7 -0.000000404 0.000000378 0.000003359 8 7 -0.000000391 -0.000001484 0.000005146 9 7 -0.000000320 0.000003114 -0.000000080 10 6 -0.000000108 -0.000000130 0.000000039 11 6 0.000000229 -0.000000419 -0.000001560 12 6 0.000000096 -0.000001537 0.000001268 13 6 -0.000000167 0.000000101 0.000000054 14 6 0.000000187 0.000000973 -0.000002708 15 6 0.000000258 -0.000000973 -0.000001584 16 6 0.000000313 -0.000001045 -0.000000445 17 6 -0.000000074 0.000001540 0.000000543 18 6 0.000000369 -0.000000847 -0.000001496 19 6 0.000000276 -0.000000969 -0.000000293 20 6 -0.000000220 0.000001785 0.000000193 21 6 -0.000000300 -0.000001971 0.000003832 22 6 0.000000536 -0.000002411 -0.000001862 23 6 -0.000000070 0.000000459 0.000000019 24 6 0.000000160 -0.000000047 -0.000001136 25 6 -0.000000503 -0.000000012 0.000004837 26 6 0.000000217 -0.000000771 -0.000001384 27 6 -0.000000115 0.000001494 -0.000000618 28 6 0.000000117 0.000000040 -0.000001109 29 6 -0.000000212 0.000002323 -0.000000356 30 6 -0.000000057 0.000001614 -0.000000620 31 6 -0.000000496 0.000002340 -0.000000185 32 1 0.000000454 -0.000001405 -0.000002012 33 1 0.000000040 -0.000001383 0.000001358 34 1 0.000000225 -0.000002491 0.000000870 35 1 0.000000019 0.000001929 -0.000002344 36 1 0.000000181 0.000001308 -0.000002751 37 1 0.000000382 0.000000627 -0.000003890 38 1 -0.000000379 0.000001414 0.000001693 39 1 -0.000000423 0.000002522 0.000000603 40 1 0.000000321 -0.000001954 -0.000000689 41 1 -0.000000467 0.000002867 0.000000494 42 1 0.000000063 -0.000003119 0.000003255 43 1 0.000000686 -0.000003275 -0.000002010 44 1 -0.000000808 0.000000895 0.000005807 45 1 0.000000467 -0.000001963 -0.000001749 46 1 -0.000000212 0.000002069 -0.000000511 47 1 0.000000212 -0.000000542 -0.000001228 48 1 -0.000000471 0.000003512 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005807 RMS 0.000001585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000216 RMS 0.000000037 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 --- 0.00068 0.00228 0.00265 0.00335 0.00463 Eigenvalues --- 0.00585 0.00902 0.01090 0.01449 0.01506 Eigenvalues --- 0.01571 0.01647 0.01721 0.01748 0.01756 Eigenvalues --- 0.01861 0.01937 0.02208 0.02238 0.02314 Eigenvalues --- 0.02345 0.02400 0.02404 0.02489 0.02492 Eigenvalues --- 0.02687 0.02721 0.02848 0.02863 0.03356 Eigenvalues --- 0.03705 0.03740 0.03793 0.04232 0.04409 Eigenvalues --- 0.04564 0.04651 0.04774 0.04908 0.05223 Eigenvalues --- 0.05405 0.05789 0.06133 0.06546 0.07260 Eigenvalues --- 0.07618 0.07980 0.08239 0.08258 0.09645 Eigenvalues --- 0.10032 0.10714 0.11156 0.11282 0.11717 Eigenvalues --- 0.11846 0.11984 0.12030 0.12244 0.12406 Eigenvalues --- 0.12836 0.13541 0.14220 0.14816 0.15639 Eigenvalues --- 0.16280 0.17391 0.17559 0.17699 0.17865 Eigenvalues --- 0.18280 0.18583 0.18936 0.19159 0.19421 Eigenvalues --- 0.19641 0.20170 0.20489 0.20702 0.20896 Eigenvalues --- 0.21801 0.22714 0.23010 0.23244 0.24397 Eigenvalues --- 0.25788 0.26286 0.26531 0.27020 0.28419 Eigenvalues --- 0.28537 0.29324 0.29822 0.30888 0.31458 Eigenvalues --- 0.33698 0.34077 0.34191 0.34520 0.34622 Eigenvalues --- 0.34750 0.35286 0.35499 0.35901 0.36052 Eigenvalues --- 0.36379 0.36664 0.36753 0.36802 0.36881 Eigenvalues --- 0.37345 0.37432 0.37473 0.37711 0.38106 Eigenvalues --- 0.38175 0.39043 0.40113 0.41460 0.42300 Eigenvalues --- 0.42426 0.42896 0.43838 0.44487 0.45797 Eigenvalues --- 0.46238 0.46599 0.47018 0.47098 0.48241 Eigenvalues --- 0.49070 0.49807 0.51434 0.52605 0.52983 Eigenvalues --- 0.56766 0.60267 1.23446 Angle between quadratic step and forces= 83.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00000 0.00000 -0.00000 -0.00000 3.33892 R2 3.25831 0.00000 0.00000 0.00000 0.00000 3.25831 R3 2.57355 -0.00000 0.00000 -0.00000 -0.00000 2.57355 R4 2.54908 0.00000 0.00000 0.00000 0.00000 2.54908 R5 2.67485 -0.00000 0.00000 0.00000 0.00000 2.67485 R6 1.84882 0.00000 0.00000 0.00000 0.00000 1.84882 R7 2.57517 0.00000 0.00000 0.00000 0.00000 2.57517 R8 2.75585 0.00000 0.00000 0.00000 0.00000 2.75585 R9 2.54598 -0.00000 0.00000 0.00000 0.00000 2.54598 R10 2.45606 0.00000 0.00000 0.00000 0.00000 2.45606 R11 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R12 2.50774 -0.00000 0.00000 -0.00000 -0.00000 2.50774 R13 2.50904 -0.00000 0.00000 -0.00000 -0.00000 2.50904 R14 2.56810 0.00000 0.00000 0.00000 0.00000 2.56810 R15 2.20038 0.00000 0.00000 0.00000 0.00000 2.20038 R16 2.97120 -0.00000 0.00000 -0.00000 -0.00000 2.97120 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 2.90995 -0.00000 0.00000 -0.00000 -0.00000 2.90995 R20 2.85830 -0.00000 0.00000 -0.00000 -0.00000 2.85830 R21 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R22 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R23 2.05808 -0.00000 0.00000 -0.00000 -0.00000 2.05808 R24 2.64270 -0.00000 0.00000 -0.00000 -0.00000 2.64270 R25 2.64666 -0.00000 0.00000 -0.00000 -0.00000 2.64666 R26 2.06104 -0.00000 0.00000 -0.00000 -0.00000 2.06104 R27 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R28 2.06597 -0.00000 0.00000 0.00000 0.00000 2.06597 R29 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R30 2.63598 0.00000 0.00000 0.00000 0.00000 2.63598 R31 2.04672 -0.00000 0.00000 -0.00000 -0.00000 2.04672 R32 2.59815 0.00000 0.00000 0.00000 0.00000 2.59815 R33 2.78607 -0.00000 0.00000 -0.00000 -0.00000 2.78607 R34 2.62602 0.00000 0.00000 0.00000 0.00000 2.62602 R35 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R36 2.62422 0.00000 0.00000 0.00000 0.00000 2.62422 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04228 -0.00000 0.00000 -0.00000 -0.00000 2.04228 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.65918 -0.00000 0.00000 -0.00000 -0.00000 2.65918 R41 2.65811 -0.00000 0.00000 -0.00000 -0.00000 2.65811 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R44 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R45 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R46 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R47 2.65813 -0.00000 0.00000 -0.00000 -0.00000 2.65813 R48 2.04919 -0.00000 0.00000 0.00000 0.00000 2.04919 R49 2.65573 -0.00000 0.00000 -0.00000 -0.00000 2.65573 R50 2.04944 -0.00000 0.00000 -0.00000 -0.00000 2.04944 R51 2.70541 -0.00000 0.00000 -0.00000 -0.00000 2.70540 A1 1.55760 0.00000 0.00000 0.00000 0.00000 1.55760 A2 1.87621 -0.00000 0.00000 -0.00000 -0.00000 1.87621 A3 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A4 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A5 2.27547 -0.00000 0.00000 -0.00000 -0.00000 2.27547 A6 1.96297 0.00000 0.00000 -0.00000 -0.00000 1.96297 A7 1.79267 -0.00000 0.00000 -0.00000 -0.00000 1.79267 A8 1.79289 0.00000 0.00000 0.00000 0.00000 1.79289 A9 1.87053 0.00000 0.00000 0.00000 0.00000 1.87053 A10 1.90412 -0.00000 0.00000 -0.00000 -0.00000 1.90412 A11 1.93070 0.00000 0.00000 0.00000 0.00000 1.93070 A12 1.91939 -0.00000 0.00000 -0.00000 -0.00000 1.91939 A13 1.90996 0.00000 0.00000 -0.00000 -0.00000 1.90996 A14 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A15 1.94514 -0.00000 0.00000 -0.00000 -0.00000 1.94514 A16 1.97935 0.00000 0.00000 0.00000 0.00000 1.97935 A17 1.85189 -0.00000 0.00000 0.00000 0.00000 1.85189 A18 1.91818 -0.00000 0.00000 -0.00000 -0.00000 1.91818 A19 1.89558 0.00000 0.00000 -0.00000 -0.00000 1.89558 A20 1.86926 -0.00000 0.00000 -0.00000 -0.00000 1.86926 A21 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A22 1.88940 -0.00000 0.00000 -0.00000 -0.00000 1.88940 A23 1.87325 -0.00000 0.00000 -0.00000 -0.00000 1.87325 A24 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A25 1.94215 -0.00000 0.00000 0.00000 0.00000 1.94215 A26 1.90673 0.00000 0.00000 0.00000 0.00000 1.90673 A27 2.14591 -0.00000 0.00000 -0.00000 -0.00000 2.14591 A28 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A29 2.02760 0.00000 0.00000 0.00000 0.00000 2.02760 A30 1.92788 0.00000 0.00000 -0.00000 -0.00000 1.92788 A31 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A32 1.91808 0.00000 0.00000 -0.00000 -0.00000 1.91808 A33 1.89925 -0.00000 0.00000 0.00000 0.00000 1.89925 A34 1.89577 -0.00000 0.00000 0.00000 0.00000 1.89577 A35 1.88968 -0.00000 0.00000 -0.00000 -0.00000 1.88968 A36 1.97863 -0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10655 -0.00000 0.00000 -0.00000 -0.00000 2.10655 A38 2.19739 0.00000 0.00000 0.00000 0.00000 2.19739 A39 2.08121 -0.00000 0.00000 -0.00000 -0.00000 2.08121 A40 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 A41 2.16146 0.00000 0.00000 0.00000 0.00000 2.16146 A42 2.13334 -0.00000 0.00000 0.00000 0.00000 2.13334 A43 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 A44 2.09088 -0.00000 0.00000 -0.00000 -0.00000 2.09088 A45 1.99842 -0.00000 0.00000 0.00000 0.00000 1.99842 A46 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A47 2.20791 -0.00000 0.00000 -0.00000 -0.00000 2.20791 A48 2.04646 -0.00000 0.00000 -0.00000 -0.00000 2.04646 A49 2.11168 0.00000 0.00000 0.00000 0.00000 2.11168 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A52 2.12087 0.00000 0.00000 0.00000 0.00000 2.12087 A53 2.09481 0.00000 0.00000 -0.00000 -0.00000 2.09481 A54 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A55 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A56 2.21008 0.00000 0.00000 0.00000 0.00000 2.21008 A57 1.92713 0.00000 0.00000 -0.00000 -0.00000 1.92713 A58 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0.00000 0.00000 0.00000 -0.00747 D85 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D86 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 D87 3.13939 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D88 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D89 -3.08077 0.00000 0.00000 0.00003 0.00003 -3.08074 D90 0.06144 0.00000 0.00000 0.00003 0.00003 0.06147 D91 0.06306 0.00000 0.00000 0.00003 0.00003 0.06309 D92 -3.07791 0.00000 0.00000 0.00003 0.00003 -3.07788 D93 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D96 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D97 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D98 -0.00211 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D99 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D100 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D101 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D102 0.00761 0.00000 0.00000 0.00000 0.00000 0.00761 D103 0.00247 -0.00000 0.00000 0.00000 0.00000 0.00247 D104 -3.13460 0.00000 0.00000 0.00000 0.00000 -3.13459 D105 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D106 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D107 -0.00188 -0.00000 0.00000 -0.00000 -0.00000 -0.00188 D108 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D109 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D110 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D111 3.13572 -0.00000 0.00000 -0.00000 -0.00000 3.13572 D112 -0.00366 -0.00000 0.00000 -0.00000 -0.00000 -0.00366 D113 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D114 -3.14045 0.00000 0.00000 0.00000 0.00000 -3.14045 D115 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D116 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D117 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D118 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D119 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D120 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D121 0.00084 -0.00000 0.00000 0.00000 0.00000 0.00084 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D124 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.097065D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7669 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7242 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3619 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3489 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4155 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3627 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4583 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3473 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2997 -DE/DX = 0.0 ! ! R11 R(6,18) 1.385 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3277 -DE/DX = 0.0 ! ! R14 R(8,25) 1.359 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1644 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5723 -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) 1.5125 -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) 1.0933 -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) 1.4072 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4066 -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) 1.0832 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4066 -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) 1.4316 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2438 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.499 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3809 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2345 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3751 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.47 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7124 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7252 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1737 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.098 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.621 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.973 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4324 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4833 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4482 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4082 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1052 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9038 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.6086 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1009 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9913 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2544 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3293 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6667 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2773 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2473 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9517 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8746 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1732 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.4591 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7146 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.898 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.819 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6194 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2708 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3673 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6967 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.901 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2445 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9126 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8428 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2314 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9687 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7985 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.501 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9951 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.5038 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2534 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9905 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7561 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4592 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5171 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0237 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5475 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.823 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6284 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4162 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5649 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0187 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5314 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4291 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0394 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7557 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6715 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5729 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7785 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6453 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5757 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.965 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3642 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6703 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9675 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8772 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1552 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9092 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2123 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8784 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9015 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2462 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8522 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6837 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1106 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2056 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9789 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9802 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3777 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3498 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1973 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.6683 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.2475 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.2123 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.5203 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.88 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1103 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.6675 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1126 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0777 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.0811 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.1389 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.3291 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1641 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8152 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0207 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.3282 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4466 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.294 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2953 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5913 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3549 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8995 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3538 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9885 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4514 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8086 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9375 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.7187 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9902 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4069 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7507 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5405 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0569 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2869 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.9957 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.8412 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.6972 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.0262 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.8813 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.5803 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.7487 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.9748 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5131 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.1579 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.6673 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.6094 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4741 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2492 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.7538 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.5229 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6396 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9692 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5291 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9586 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.4325 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8726 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8242 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5669 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.993 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.4582 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.84 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0553 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.6465 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.2502 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.4516 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0611 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9925 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6743 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2721 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9871 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4193 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2458 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.322 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8413 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1677 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1063 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8847 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0609 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.988 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4993 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4279 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0028 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8538 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8738 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0227 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -176.5135 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 3.5219 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 3.6149 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -176.3497 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9874 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0994 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0035 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9097 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9668 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1208 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.105 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8074 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8237 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4361 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1414 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5989 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8582 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.039 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1076 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9952 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0812 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9544 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.6633 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2098 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0143 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9347 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9102 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0389 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0149 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9795 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8587 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1059 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0481 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9873 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9973 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0381 -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 0.321714D+01 0.817715D+01 0.272760D+02 x -0.209664D+01 -0.532912D+01 -0.177760D+02 y -0.131223D+01 -0.333535D+01 -0.111255D+02 z 0.205722D+01 0.522893D+01 0.174418D+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 0.364585D+03 0.540259D+02 0.601119D+02 aniso 0.274469D+03 0.406721D+02 0.452539D+02 xx 0.495421D+03 0.734138D+02 0.816838D+02 yx 0.492470D+02 0.729766D+01 0.811974D+01 yy 0.234691D+03 0.347776D+02 0.386953D+02 zx -0.387072D+02 -0.573582D+01 -0.638196D+01 zy -0.647451D+02 -0.959423D+01 -0.106750D+02 zz 0.363642D+03 0.538862D+02 0.599565D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.78218476 -1.27880691 3.54501780 9 -2.50991660 0.52424470 7.38651958 9 -11.26849502 -0.84113340 7.84292570 8 -2.89854903 -0.26317018 -0.67180299 7 -2.72631692 4.69908741 1.87126316 7 2.78216588 -2.02482222 -0.82866214 7 -3.87245023 4.93297095 -0.42290084 7 -5.09474649 8.09876229 2.17823729 7 9.78514523 -2.21798446 -13.44373248 6 -2.31719191 -0.00529373 1.92634415 6 -0.44899429 -2.20593847 2.62994732 6 -1.01812705 2.59426089 2.36777593 6 -4.73096853 -0.22740423 3.54540643 6 -1.51315399 -4.79752771 1.84315219 6 2.17267074 -1.86040319 1.54488210 6 -4.72862133 0.04404131 6.17412515 6 -7.07557567 -0.73191937 2.42598327 6 5.34610718 -1.68426643 -1.22895431 6 -6.87798298 -0.14846395 7.66414415 6 -9.29116481 -0.94422554 3.83824630 6 -3.48541901 6.59966276 3.38573227 6 6.72644087 -1.25754627 0.93043742 6 -9.14837960 -0.64460665 6.44139431 6 6.33361103 -1.79912113 -3.83161316 6 -5.27402202 6.99206598 -0.13221846 6 8.93420268 -1.60478238 -4.35161881 6 4.65021666 -2.10938776 -5.86519724 6 9.82922805 -1.71003502 -6.81406191 6 5.52433424 -2.21859018 -8.33705051 6 8.12596252 -2.01835011 -8.83135736 6 9.04056817 -2.12882697 -11.37507662 1 -0.26513549 -2.16582087 4.68706665 1 0.59251987 2.75336689 1.08815478 1 -0.36285501 2.78151341 4.30974233 1 -1.68334076 -4.91397574 -0.20754154 1 -3.37272229 -5.10947595 2.68460918 1 -0.25058848 -6.30085821 2.48668722 1 -3.53709340 1.36798947 -1.26315512 1 -7.13723630 -0.97341907 0.39449345 1 -6.77617110 0.08097209 9.69525505 1 -11.09422814 -1.33560905 2.94910586 1 -2.82372631 6.81705468 5.30558021 1 8.73133410 -0.93453327 1.13078187 1 -6.44972379 7.71027330 -1.64092240 1 10.28171212 -1.37673090 -2.82464667 1 2.64642592 -2.26013594 -5.47555177 1 11.83829996 -1.55924684 -7.18832000 1 4.20650610 -2.45634496 -9.88850184 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.321714D+01 0.817715D+01 0.272760D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.321714D+01 0.817715D+01 0.272760D+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 0.364585D+03 0.540259D+02 0.601119D+02 aniso 0.274469D+03 0.406721D+02 0.452539D+02 xx 0.397065D+03 0.588390D+02 0.654673D+02 yx -0.420304D+01 -0.622827D+00 -0.692988D+00 yy 0.206312D+03 0.305723D+02 0.340163D+02 zx -0.598158D+02 -0.886378D+01 -0.986229D+01 zy 0.234780D+02 0.347907D+01 0.387099D+01 zz 0.490376D+03 0.726662D+02 0.808521D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7621827997,-1.783531 4701,2.5727905487\F,-3.5764709872,-1.1297156626,1.747052752\F,-7.05083 78654,-1.1259358115,-1.4137826234\O,-0.8822161828,0.2685727626,-1.2837 537674\N,-2.1174810455,2.0643269059,0.7072543386\N,1.550361667,-1.0226 074236,0.2420315386\N,-1.7957440358,2.7690543779,-0.4138419371\N,-3.44 36722545,3.817748729,0.7281298992\N,8.6632616444,1.0075707468,-1.65330 42444\C,-1.5724223561,-0.2194887183,-0.1484247077\C,-0.8937610194,-1.5 780062186,0.2589531664\C,-1.4383586744,0.8097968259,1.0100557747\C,-3. 0581388798,-0.4674566893,-0.4809369117\C,-0.8172997364,-2.5491149764,- 0.9336623563\C,0.478716281,-1.4044498139,0.8704971789\C,-3.9870742928, -0.9059852463,0.4679829892\C,-3.5480837696,-0.2645506377,-1.7772140019 \C,2.6644760872,-0.9942700389,1.0643109267\C,-5.3271544182,-1.13471055 99,0.189383212\C,-4.8856161586,-0.4802252556,-2.1092390384\C,-3.100480 8325,2.7062489539,1.3681653681\C,2.4243639957,-1.3759008096,2.36315815 63\C,-5.753086523,-0.9118885301,-1.1144580422\C,3.9590954526,-0.571841 6046,0.4993780991\C,-2.6222016033,3.8056206083,-0.354395479\C,5.141411 1323,-0.5903322131,1.2622276934\C,4.0270025324,-0.1359917131,-0.836278 2715\C,6.3505909389,-0.1856681754,0.7149213853\C,5.2315688569,0.270619 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