Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89426.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= 89428. 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 15-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=chlorobenzene ) ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2101,71=1,72=14,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=14,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-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 -2.93946 8.03145 6.72138 F -2.03537 10.78935 2.73704 F 2.38063 9.35941 -0.09795 O 1.117 8.46171 4.43604 N 1.1077 11.25936 5.09084 N 2.05861 11.06255 6.04208 N 2.69917 12.6945 4.61096 N -0.47198 7.36666 6.5058 N 3.72182 4.0853 11.99373 C 2.98676 11.94208 5.70904 C 1.51487 12.23829 4.2502 C -0.1086 10.46713 5.08681 C -0.04329 9.21495 4.15366 C -1.33353 8.33736 4.37873 C -1.36431 7.10365 3.45389 C -1.44225 7.89619 5.81916 C -2.15558 7.31928 8.08528 C -0.84558 7.03713 7.79676 C 2.95704 4.58827 11.28801 C 0.13613 6.42023 8.70613 C -0.07241 6.39308 10.09389 C 0.84585 5.79364 10.94173 C 2.00767 5.20822 10.41653 C 2.23114 5.23933 9.03306 C 1.30525 5.83992 8.19222 C 0.06334 9.65239 2.68853 C 1.18556 9.30503 1.92972 C 1.28269 9.71359 0.60985 C 0.30352 10.46893 -0.01438 C -0.81938 10.82442 0.72778 C -0.91428 10.41433 2.04674 H 3.89682 12.04914 6.2791 H 0.92613 12.57998 3.41306 H 0.99949 8.04737 5.30813 H -2.20132 8.96082 4.15493 H -2.70133 7.13195 8.99582 H -0.95095 6.86125 10.52115 H 0.67659 5.78265 12.01125 H 3.1288 4.79165 8.62497 H 1.47989 5.85799 7.12474 H 1.97487 8.72113 2.38079 H 0.41919 10.76889 -1.04777 H -1.61927 11.41286 0.29644 H -0.94568 11.10539 4.80333 H -0.25486 10.14214 6.11576 H -0.48559 6.4787 3.6169 H -2.25677 6.50612 3.65208 H -1.38408 7.40728 2.406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7533 estimate D2E/DX2 ! ! R2 R(1,17) 1.7268 estimate D2E/DX2 ! ! R3 R(2,31) 1.3689 estimate D2E/DX2 ! ! R4 R(3,28) 1.3535 estimate D2E/DX2 ! ! R5 R(4,13) 1.4119 estimate D2E/DX2 ! ! R6 R(4,34) 0.9726 estimate D2E/DX2 ! ! R7 R(5,6) 1.3593 estimate D2E/DX2 ! ! R8 R(5,11) 1.3531 estimate D2E/DX2 ! ! R9 R(5,12) 1.4516 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3618 estimate D2E/DX2 ! ! R12 R(7,11) 1.3194 estimate D2E/DX2 ! ! R13 R(8,16) 1.3013 estimate D2E/DX2 ! ! R14 R(8,18) 1.3837 estimate D2E/DX2 ! ! R15 R(9,19) 1.1558 estimate D2E/DX2 ! ! R16 R(10,32) 1.0792 estimate D2E/DX2 ! ! R17 R(11,33) 1.079 estimate D2E/DX2 ! ! R18 R(12,13) 1.563 estimate D2E/DX2 ! ! R19 R(12,44) 1.0902 estimate D2E/DX2 ! ! R20 R(12,45) 1.0889 estimate D2E/DX2 ! ! R21 R(13,14) 1.5766 estimate D2E/DX2 ! ! R22 R(13,26) 1.5327 estimate D2E/DX2 ! ! R23 R(14,15) 1.5422 estimate D2E/DX2 ! ! R24 R(14,16) 1.5104 estimate D2E/DX2 ! ! R25 R(14,35) 1.0917 estimate D2E/DX2 ! ! R26 R(15,46) 1.0905 estimate D2E/DX2 ! ! R27 R(15,47) 1.0922 estimate D2E/DX2 ! ! R28 R(15,48) 1.0912 estimate D2E/DX2 ! ! R29 R(17,18) 1.3708 estimate D2E/DX2 ! ! R30 R(17,36) 1.078 estimate D2E/DX2 ! ! R31 R(18,20) 1.4735 estimate D2E/DX2 ! ! R32 R(19,23) 1.4301 estimate D2E/DX2 ! ! R33 R(20,21) 1.4036 estimate D2E/DX2 ! ! R34 R(20,25) 1.4027 estimate D2E/DX2 ! ! R35 R(21,22) 1.3861 estimate D2E/DX2 ! ! R36 R(21,37) 1.0833 estimate D2E/DX2 ! ! R37 R(22,23) 1.403 estimate D2E/DX2 ! ! R38 R(22,38) 1.0829 estimate D2E/DX2 ! ! R39 R(23,24) 1.4017 estimate D2E/DX2 ! ! R40 R(24,25) 1.3874 estimate D2E/DX2 ! ! R41 R(24,39) 1.0829 estimate D2E/DX2 ! ! R42 R(25,40) 1.0818 estimate D2E/DX2 ! ! R43 R(26,27) 1.3985 estimate D2E/DX2 ! ! R44 R(26,31) 1.3958 estimate D2E/DX2 ! ! R45 R(27,28) 1.3851 estimate D2E/DX2 ! ! R46 R(27,41) 1.0805 estimate D2E/DX2 ! ! R47 R(28,29) 1.3853 estimate D2E/DX2 ! ! R48 R(29,30) 1.3921 estimate D2E/DX2 ! ! R49 R(29,42) 1.0822 estimate D2E/DX2 ! ! R50 R(30,31) 1.3845 estimate D2E/DX2 ! ! R51 R(30,43) 1.0827 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2544 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.8976 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.2084 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.6027 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.1878 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.6283 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.6493 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.823 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.0021 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.6846 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.3119 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.5116 estimate D2E/DX2 ! ! A13 A(5,11,33) 123.1587 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3287 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.8213 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9405 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.8318 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2355 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.3082 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5011 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.0195 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3055 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.635 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.0578 estimate D2E/DX2 ! ! A25 A(12,13,26) 110.1786 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.6261 estimate D2E/DX2 ! ! A27 A(13,14,15) 112.0878 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.9564 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.6598 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.683 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.5446 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.7639 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.6534 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.1917 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.7122 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.5284 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5185 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.1618 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.365 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9852 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.6399 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.6382 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.5978 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.7456 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.915 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.708 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3689 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.284 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1569 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5588 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.977 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.1382 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.8742 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0042 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3284 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6646 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1659 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3475 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4864 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0898 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6627 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2475 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8797 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2844 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.8349 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.2375 estimate D2E/DX2 ! ! A67 A(13,26,31) 123.1335 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.6245 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0036 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5983 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.3977 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.5571 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.7134 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.7295 estimate D2E/DX2 ! ! A75 A(28,29,30) 117.9791 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.3883 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6326 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.1776 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.4886 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.3338 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4248 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.0896 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.4856 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8982 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1696 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0945 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.8131 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4525 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.1223 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 70.1038 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -50.2519 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -170.4222 estimate D2E/DX2 ! ! D8 D(11,5,6,10) -0.0952 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 179.5665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) 0.0207 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.6366 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -179.5982 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 0.7446 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -94.8779 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 141.67 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 25.1809 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 84.704 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -38.7481 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -155.2372 estimate D2E/DX2 ! ! D20 D(5,6,10,7) 0.1428 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.7301 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1319 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.7116 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.0615 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.7054 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.2926 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.1664 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6611 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.6936 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 51.3987 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 172.5052 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -65.8922 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.1439 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.7496 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 56.853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.6794 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 54.4271 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 176.0297 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -61.0284 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 61.9732 estimate D2E/DX2 ! ! D41 D(4,13,14,35) 179.6701 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 178.0398 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.9586 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 58.7383 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 56.7092 estimate D2E/DX2 ! ! D46 D(26,13,14,16) 179.7108 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -62.5923 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.2074 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.593 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 118.1633 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0362 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.171 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6294 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 58.6021 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.6326 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.756 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.1157 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.9148 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.5262 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 177.3827 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -62.5868 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0246 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 132.9741 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -48.2447 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.6477 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.1334 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.3406 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -165.8783 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7169 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6733 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.7102 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2462 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 162.9871 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -17.2384 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -18.1113 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 161.6633 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0399 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.1642 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7381 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.0577 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.1398 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.4789 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.6408 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.7405 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3243 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.7238 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.4865 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.913 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9694 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1989 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.6271 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2047 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8741 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0632 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2944 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.7682 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.1316 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.7482 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8054 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.1888 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.3929 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.361 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1428 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.6112 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.6077 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.3489 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.8341 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.1224 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9098 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0989 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.3383 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.653 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9865 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0844 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0223 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9068 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0031 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9445 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9313 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1274 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.9072 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0503 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1502 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.8923 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 -2.939455 8.031448 6.721384 2 9 0 -2.035367 10.789353 2.737043 3 9 0 2.380631 9.359408 -0.097947 4 8 0 1.116996 8.461709 4.436044 5 7 0 1.107697 11.259360 5.090841 6 7 0 2.058605 11.062552 6.042082 7 7 0 2.699167 12.694503 4.610961 8 7 0 -0.471983 7.366659 6.505804 9 7 0 3.721823 4.085302 11.993728 10 6 0 2.986760 11.942083 5.709041 11 6 0 1.514866 12.238292 4.250202 12 6 0 -0.108601 10.467133 5.086811 13 6 0 -0.043290 9.214950 4.153657 14 6 0 -1.333525 8.337358 4.378734 15 6 0 -1.364308 7.103649 3.453890 16 6 0 -1.442252 7.896187 5.819157 17 6 0 -2.155584 7.319277 8.085283 18 6 0 -0.845581 7.037134 7.796762 19 6 0 2.957036 4.588269 11.288014 20 6 0 0.136134 6.420226 8.706134 21 6 0 -0.072413 6.393075 10.093886 22 6 0 0.845845 5.793640 10.941729 23 6 0 2.007674 5.208218 10.416528 24 6 0 2.231142 5.239334 9.033063 25 6 0 1.305247 5.839919 8.192219 26 6 0 0.063344 9.652394 2.688531 27 6 0 1.185557 9.305032 1.929724 28 6 0 1.282690 9.713586 0.609852 29 6 0 0.303517 10.468925 -0.014377 30 6 0 -0.819381 10.824415 0.727776 31 6 0 -0.914277 10.414335 2.046737 32 1 0 3.896819 12.049142 6.279100 33 1 0 0.926127 12.579984 3.413057 34 1 0 0.999487 8.047374 5.308125 35 1 0 -2.201315 8.960815 4.154927 36 1 0 -2.701334 7.131948 8.995815 37 1 0 -0.950945 6.861245 10.521147 38 1 0 0.676587 5.782651 12.011249 39 1 0 3.128803 4.791653 8.624974 40 1 0 1.479890 5.857989 7.124745 41 1 0 1.974865 8.721127 2.380790 42 1 0 0.419188 10.768886 -1.047765 43 1 0 -1.619269 11.412855 0.296437 44 1 0 -0.945677 11.105390 4.803328 45 1 0 -0.254860 10.142138 6.115756 46 1 0 -0.485589 6.478696 3.616903 47 1 0 -2.256770 6.506115 3.652082 48 1 0 -1.384080 7.407277 2.405998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929340 0.000000 3 F 8.750432 5.439021 0.000000 4 O 4.675756 4.271056 4.791629 0.000000 5 N 5.427479 3.954760 5.670423 2.873273 0.000000 6 N 5.884696 5.268636 6.379997 3.198495 1.359345 7 N 7.615250 5.436633 5.779112 4.522213 2.196064 8 N 2.564535 5.325651 7.464448 2.829822 4.432903 9 N 9.367086 12.797490 13.259849 9.113542 10.293231 10 C 7.172024 5.948388 6.384255 4.150848 2.092644 11 C 6.606455 4.122284 5.286201 3.802028 1.353059 12 C 4.076533 3.055759 5.857051 2.438711 1.451558 13 C 4.047428 2.907561 4.896162 1.411870 2.526400 14 C 2.856677 3.033152 5.905947 2.454343 3.873597 15 C 3.744118 3.814263 5.632811 2.994298 5.104934 16 C 1.753262 4.268679 7.194968 2.963540 4.282945 17 C 1.726807 6.376484 9.576254 5.033078 5.927895 18 C 2.555270 6.410577 8.838995 4.144339 5.381867 19 C 8.214511 11.683177 12.358645 8.083241 9.291311 20 C 3.999315 7.709393 9.549262 4.833571 6.118128 21 C 4.719954 8.792246 10.894495 6.140449 7.078407 22 C 6.094882 10.028729 11.702338 7.036764 8.010964 23 C 6.789610 10.318417 11.310423 6.866200 8.111055 24 C 6.314652 9.415183 10.018618 5.723426 7.283128 25 C 4.998365 8.087988 9.070287 4.584547 6.247232 26 C 5.282818 2.387387 3.635948 2.362565 3.073126 27 C 6.449631 3.637214 2.354274 2.645285 3.717273 28 C 7.616227 4.085550 1.353475 4.029193 4.743343 29 C 7.863119 3.625378 2.356356 4.949435 5.228264 30 C 6.943970 2.348831 3.614988 4.804497 4.789483 31 C 5.624217 1.368943 4.070499 3.694267 3.750869 32 H 7.941796 7.023109 7.085212 4.898362 3.132877 33 H 6.824729 3.526160 4.981450 4.247720 2.142889 34 H 4.184832 4.831071 5.731894 0.972629 3.221145 35 H 2.827592 2.319803 6.264187 3.367391 4.136279 36 H 2.457405 7.279584 10.652908 6.094212 6.840546 37 H 4.445419 8.786255 11.406374 6.623167 7.284892 38 H 6.790841 10.882677 12.740863 8.047052 8.835850 39 H 7.137484 9.864522 9.874892 5.921471 7.642395 40 H 4.941380 7.478456 8.077038 3.760341 5.783606 41 H 6.592947 4.526194 2.591560 2.242165 3.813002 42 H 8.895714 4.511101 2.595388 5.990172 6.196539 43 H 7.379482 2.553126 4.513467 5.773453 5.517809 44 H 4.135603 2.357295 6.175376 3.373213 2.079114 45 H 3.468263 3.873602 6.794747 2.743586 2.038430 46 H 4.250917 4.664518 5.505800 2.677986 5.250314 47 H 3.494755 4.385481 6.611315 3.977592 5.998583 48 H 4.629399 3.460087 4.924795 3.389439 5.315626 6 7 8 9 10 6 N 0.000000 7 N 2.263115 0.000000 8 N 4.503170 6.483251 0.000000 9 N 9.320429 11.387248 7.646739 0.000000 10 C 1.321349 1.361846 5.790703 10.087944 0.000000 11 C 2.211075 1.319411 5.724344 11.458800 2.093424 12 C 2.442099 3.615408 3.429071 10.154084 3.484811 13 C 3.376055 4.453929 3.022011 10.097330 4.363219 14 C 4.658321 5.941485 2.491774 10.080906 5.781749 15 C 5.838492 7.007731 3.190548 10.387877 6.886795 16 C 4.725628 6.452513 1.301271 8.905944 5.999796 17 C 5.995512 8.033217 2.309007 7.763920 7.311673 18 C 5.264712 7.397323 1.383739 6.869426 6.565359 19 C 8.381129 10.505264 6.507469 1.155815 9.230623 20 C 5.687201 7.918720 2.471233 5.396046 6.899242 21 C 6.539294 8.800688 3.739232 4.830263 7.705640 22 C 7.296490 9.546483 4.887585 3.506618 8.352718 23 C 7.308324 9.498802 5.108946 2.585886 8.274296 24 C 6.548710 8.680644 4.268423 3.509908 7.519769 25 C 5.697941 7.858355 2.886776 4.834252 6.799269 26 C 4.149207 4.460687 4.481376 11.443936 4.786702 27 C 4.556597 4.579144 5.238820 11.617332 4.947889 28 C 5.650741 5.186632 6.584010 12.931341 5.819947 29 C 6.333516 5.664458 7.262108 14.022484 6.490570 30 C 6.048253 5.563860 6.742579 13.890999 6.367801 31 C 5.022051 4.983110 5.419154 12.668572 5.564582 32 H 2.099659 2.152568 6.408079 9.803588 1.079183 33 H 3.239889 2.142839 6.220816 12.393686 3.150344 34 H 3.278982 4.997075 2.015696 8.234465 4.390757 35 H 5.111318 6.177630 3.325439 10.968181 6.182180 36 H 6.843333 8.906985 3.350410 7.715341 8.142155 37 H 6.838888 9.070861 4.075270 5.631085 8.029745 38 H 8.088157 10.326122 5.842792 3.486368 9.110067 39 H 6.865918 8.874228 4.907871 3.492722 7.723438 40 H 5.347387 7.385369 2.543419 5.645855 6.425813 41 H 4.346762 4.613675 4.983712 10.814403 4.740859 42 H 7.282847 6.397459 8.332211 15.021925 7.322789 43 H 6.830952 6.237518 7.499614 14.800234 7.126841 44 H 3.249932 3.980851 4.135326 11.080119 4.121217 45 H 2.490926 4.183928 2.811150 9.330050 3.730056 46 H 5.776344 7.054579 3.022319 9.674805 6.803150 47 H 6.715332 7.986044 3.474152 10.544523 7.827863 48 H 6.199534 7.034879 4.200236 11.359152 7.111877 11 12 13 14 15 11 C 0.000000 12 C 2.544123 0.000000 13 C 3.402612 1.563011 0.000000 14 C 4.831888 2.556903 1.576558 0.000000 15 C 5.940397 3.944142 2.586959 1.542181 0.000000 16 C 5.482704 2.987427 2.543643 1.510388 2.495732 17 C 7.237179 4.805203 4.849025 3.930747 4.703447 18 C 6.723232 4.433043 4.319580 3.689388 4.374247 19 C 10.494451 9.078221 9.017050 8.955598 9.293796 20 C 7.456951 5.434782 5.344878 4.955975 5.504949 21 C 8.416333 6.455235 6.576484 6.167139 6.801724 22 C 9.314379 7.551991 7.653355 7.368382 7.916352 23 C 9.364207 7.780790 7.712581 7.576944 7.965002 24 C 8.507304 6.955371 6.692321 6.630790 6.894208 25 C 7.518152 5.749229 5.433173 5.267161 5.583484 26 C 3.351507 2.538722 1.532750 2.556824 3.019945 27 C 3.754607 3.604514 2.542451 3.644148 3.697429 28 C 4.436236 4.748335 3.816466 4.789891 4.680483 29 C 4.773328 5.117808 4.366376 5.150040 5.112299 30 C 4.455922 4.431032 3.863852 4.447391 4.644647 31 C 3.752707 3.145465 2.576093 3.150843 3.625362 32 H 3.134630 4.468523 5.298548 6.689188 7.753655 33 H 1.078971 2.887257 3.579345 4.902901 5.936161 34 H 4.353000 2.670594 1.945100 2.528004 3.149021 35 H 4.955899 2.741688 2.172938 1.091718 2.154321 36 H 8.146897 5.755522 5.903439 4.964006 5.700997 37 H 8.620766 6.576015 6.848992 6.328864 7.083484 38 H 10.129751 8.396948 8.604688 8.295925 8.895992 39 H 8.786117 7.430374 7.044175 7.107387 7.230040 40 H 6.998035 5.284003 4.734620 4.647919 4.807942 41 H 4.009582 3.835612 2.731276 3.883877 3.862364 42 H 5.606079 6.164628 5.448247 6.199292 6.072867 43 H 5.112378 5.111183 4.710907 5.119129 5.348249 44 H 2.764722 1.090152 2.193203 2.827138 4.243839 45 H 3.317542 1.088917 2.180429 2.727269 4.189131 46 H 6.129913 4.267362 2.823264 2.180368 1.090544 47 H 6.887731 4.728926 3.533958 2.175742 1.092161 48 H 5.928211 4.263370 2.849511 2.181581 1.091173 16 17 18 19 20 16 C 0.000000 17 C 2.444789 0.000000 18 C 2.237166 1.370750 0.000000 19 C 7.759153 6.622294 5.713640 0.000000 20 C 3.606161 2.538842 1.473532 4.240243 0.000000 21 C 4.733826 3.038410 2.507864 3.723013 1.403597 22 C 5.991397 4.415363 3.781272 2.455598 2.427794 23 C 6.345312 5.217661 4.283593 1.430074 2.810173 24 C 5.557147 4.946495 3.771836 2.456748 2.427024 25 C 4.172339 3.765274 2.493145 3.725450 1.402744 26 C 3.892544 6.284267 5.810314 10.390858 6.831087 27 C 4.900807 7.279928 6.609918 10.628433 7.439296 28 C 6.153463 8.569511 7.958933 11.962251 8.815361 29 C 6.610356 9.031719 8.608804 13.014120 9.615992 30 C 5.906323 8.258592 8.019648 12.832360 9.163192 31 C 4.566287 6.898135 6.668807 11.590138 7.836060 32 H 6.779695 7.890849 7.064976 9.035322 7.191519 33 H 5.773776 7.681255 7.285534 11.402063 8.159863 34 H 2.499220 4.265818 3.258554 7.180284 3.865159 35 H 2.116429 4.259629 4.336073 9.828971 5.712420 36 H 3.501500 1.077963 2.211456 6.613746 2.939675 37 H 4.839545 2.755791 2.732089 4.585501 2.161136 38 H 6.877392 5.078939 4.653238 2.673961 3.409161 39 H 6.197200 5.882593 4.639380 2.676313 3.408065 40 H 3.794433 4.034187 2.692546 4.596407 2.150019 41 H 4.917274 7.181019 6.334311 9.868324 6.977468 42 H 7.672808 10.096624 9.682524 14.028975 10.683141 43 H 6.549712 8.815392 8.717821 13.723422 9.936337 44 H 3.402569 5.154586 5.051868 9.987752 6.192978 45 H 2.557766 3.931963 3.579914 8.240994 4.551435 46 H 2.788262 4.843746 4.232336 8.618081 5.127400 47 H 2.700362 4.508297 4.410420 9.442953 5.592567 48 H 3.448488 5.732124 5.430223 10.280190 6.555687 21 22 23 24 25 21 C 0.000000 22 C 1.386131 0.000000 23 C 2.415522 1.402997 0.000000 24 C 2.786185 2.422666 1.401742 0.000000 25 C 2.412523 2.788010 2.416609 1.387445 0.000000 26 C 8.092025 9.144264 9.124311 8.026676 6.809396 27 C 8.758740 9.677888 9.459683 8.251095 7.158224 28 C 10.139477 11.059136 10.816415 9.584830 8.514581 29 C 10.905543 11.924289 11.806056 10.626407 9.475198 30 C 10.388395 11.506803 11.550144 10.463107 9.223728 31 C 9.035257 10.176922 10.280800 9.245704 7.976122 32 H 7.892939 8.377342 8.214951 7.532083 6.995050 33 H 9.160153 10.136164 10.225521 9.336631 8.271191 34 H 5.175827 6.069631 5.930685 4.824648 3.644770 35 H 6.811516 8.085596 8.426460 7.569168 6.191583 36 H 2.943284 4.261470 5.281469 5.283247 4.285767 37 H 1.083307 2.131930 3.390703 3.869195 3.399620 38 H 2.147068 1.082886 2.155203 3.403149 3.870850 39 H 3.869113 3.403414 2.154094 1.082936 2.147439 40 H 3.392898 3.869822 3.396556 2.142146 1.081817 41 H 8.312823 9.117815 8.770102 7.512742 6.520924 42 H 11.980225 12.987805 12.840340 11.639683 10.509858 43 H 11.116697 12.287172 12.412432 11.369550 10.097217 44 H 7.138523 8.312894 8.660654 7.898952 6.654053 45 H 5.469395 6.588703 6.925263 6.223212 5.025408 46 H 6.490713 7.476302 7.352916 6.184774 4.954659 47 H 6.803016 7.954420 8.101096 7.120467 5.809012 48 H 7.864649 8.968561 8.972650 7.854158 6.570346 26 27 28 29 30 26 C 0.000000 27 C 1.398503 0.000000 28 C 2.410696 1.385068 0.000000 29 C 2.833746 2.431495 1.385272 0.000000 30 C 2.448958 2.788006 2.380452 1.392144 0.000000 31 C 1.395778 2.377719 2.717048 2.394618 1.384496 32 H 5.773397 5.813618 6.665498 7.417328 7.386454 33 H 3.136896 3.604565 4.025088 4.073269 3.652336 34 H 3.211655 3.609698 4.993019 5.888744 5.656840 35 H 2.785189 4.067052 5.027177 5.092315 4.138612 36 H 7.333343 8.352237 9.636476 10.067180 9.248596 37 H 8.376704 9.184187 10.552665 11.206529 10.565706 38 H 10.112569 10.691275 12.075242 12.911856 12.448858 39 H 8.262276 8.305009 9.585183 10.716905 10.693368 40 H 6.007005 6.241553 7.572869 8.579723 8.418625 41 H 2.148459 1.080469 2.144832 3.403678 3.868344 42 H 3.915749 3.405236 2.146390 1.082242 2.165567 43 H 3.413579 3.870090 3.377441 2.164420 1.082652 44 H 2.757116 4.005128 4.948533 5.017555 4.087178 45 H 3.476633 4.505376 5.732599 6.164179 5.460267 46 H 3.351949 3.691541 4.757487 5.452597 5.229125 47 H 4.026218 4.759209 5.663110 5.975103 5.409747 48 H 2.686152 3.229759 3.956876 4.252045 3.848655 31 32 33 34 35 31 C 0.000000 32 H 6.613028 0.000000 33 H 3.153403 4.161851 0.000000 34 H 4.461126 5.035025 4.913371 0.000000 35 H 2.865947 7.158010 4.840418 3.522694 0.000000 36 H 7.890331 8.665735 8.602718 5.304068 5.198939 37 H 9.189201 8.271037 9.314092 5.690930 6.819118 38 H 11.102921 9.082749 10.963344 7.082733 8.950131 39 H 9.551662 7.665776 9.626732 5.112259 8.110080 40 H 7.230387 6.699779 7.698604 2.885187 5.656732 41 H 3.365366 5.474159 4.129916 3.158258 4.543731 42 H 3.388182 8.210720 4.841074 6.938351 6.099521 43 H 2.134855 8.162374 4.189815 6.580377 4.608603 44 H 2.842066 5.149596 2.758792 3.659227 2.568317 45 H 4.131082 4.571628 3.826540 2.571710 3.004840 46 H 4.258926 7.571173 6.265797 2.743435 3.064980 47 H 4.433238 8.688672 6.861476 3.964993 2.506288 48 H 3.064667 8.027187 5.753966 3.809653 2.477924 36 37 38 39 40 36 H 0.000000 37 H 2.337473 0.000000 38 H 4.724806 2.456141 0.000000 39 H 6.293250 4.952073 4.296778 0.000000 40 H 4.754630 4.295466 4.952665 2.471168 0.000000 41 H 8.255355 8.847878 10.152138 7.467407 5.563063 42 H 11.128274 12.287662 13.980938 11.688935 9.593327 43 H 9.755829 11.211980 13.198749 11.651139 9.332048 44 H 6.037178 7.120832 9.105900 8.430281 6.229572 45 H 4.831275 5.536810 7.391181 6.809775 4.730893 46 H 5.853969 6.930475 8.502951 6.402399 4.068580 47 H 5.398591 7.001096 8.888400 7.528176 5.142187 48 H 6.725820 8.145023 9.957239 8.116851 5.733166 41 42 43 44 45 41 H 0.000000 42 H 4.285841 0.000000 43 H 4.950528 2.525249 0.000000 44 H 4.481402 6.017589 4.567311 0.000000 45 H 4.576125 7.222409 6.110712 1.768488 0.000000 46 H 3.551099 6.401834 6.054474 4.798498 4.440530 47 H 4.942590 6.886257 5.978533 4.919112 4.826800 48 H 3.606847 5.145937 4.533235 4.428931 4.745198 46 47 48 46 H 0.000000 47 H 1.771743 0.000000 48 H 1.770830 1.768165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2271227 0.0707331 0.0648110 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.5873890461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2851 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2851 2430. Error on total polarization charges = 0.01878 SCF Done: E(RB3LYP) = -1795.82235438 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90603 -24.71077 -24.70346 -19.13677 -14.41273 Alpha occ. eigenvalues -- -14.34960 -14.34144 -14.32791 -14.31812 -10.28003 Alpha occ. eigenvalues -- -10.27568 -10.27474 -10.26539 -10.24861 -10.23781 Alpha occ. eigenvalues -- -10.23425 -10.23109 -10.22815 -10.22741 -10.22451 Alpha occ. eigenvalues -- -10.21907 -10.21779 -10.21708 -10.20875 -10.20804 Alpha occ. eigenvalues -- -10.20570 -10.20370 -10.20198 -10.20023 -10.19900 Alpha occ. eigenvalues -- -10.17613 -7.99215 -5.95479 -5.95110 -5.94851 Alpha occ. eigenvalues -- -1.24699 -1.24284 -1.09398 -1.05393 -0.99568 Alpha occ. eigenvalues -- -0.93028 -0.92067 -0.89525 -0.89330 -0.85907 Alpha occ. eigenvalues -- -0.83856 -0.82485 -0.81427 -0.79214 -0.77903 Alpha occ. eigenvalues -- -0.77353 -0.75555 -0.74485 -0.69003 -0.67484 Alpha occ. eigenvalues -- -0.65903 -0.65048 -0.64199 -0.63930 -0.62244 Alpha occ. eigenvalues -- -0.61014 -0.60631 -0.57608 -0.57468 -0.56076 Alpha occ. eigenvalues -- -0.55458 -0.55149 -0.53645 -0.53145 -0.51250 Alpha occ. eigenvalues -- -0.50638 -0.49614 -0.49483 -0.48673 -0.48354 Alpha occ. eigenvalues -- -0.47617 -0.47318 -0.46458 -0.45825 -0.45710 Alpha occ. eigenvalues -- -0.44967 -0.44815 -0.44607 -0.44259 -0.43770 Alpha occ. eigenvalues -- -0.43192 -0.42161 -0.41681 -0.41614 -0.40484 Alpha occ. eigenvalues -- -0.39812 -0.39279 -0.39147 -0.38547 -0.38159 Alpha occ. eigenvalues -- -0.37717 -0.37543 -0.36746 -0.36679 -0.35629 Alpha occ. eigenvalues -- -0.35187 -0.34694 -0.31676 -0.31344 -0.30504 Alpha occ. eigenvalues -- -0.30082 -0.29984 -0.29721 -0.28523 -0.28259 Alpha occ. eigenvalues -- -0.27662 -0.26284 -0.24708 Alpha virt. eigenvalues -- -0.08150 -0.05326 -0.04387 -0.03568 -0.02640 Alpha virt. eigenvalues -- -0.01826 -0.01529 -0.00989 -0.00141 0.00256 Alpha virt. eigenvalues -- 0.00590 0.00761 0.00988 0.01255 0.01353 Alpha virt. eigenvalues -- 0.01964 0.02232 0.02339 0.02569 0.02749 Alpha virt. eigenvalues -- 0.02909 0.03340 0.03936 0.04203 0.04383 Alpha virt. eigenvalues -- 0.05035 0.05102 0.05319 0.05511 0.06063 Alpha virt. eigenvalues -- 0.06097 0.06439 0.07012 0.07157 0.07376 Alpha virt. eigenvalues -- 0.07641 0.07884 0.08171 0.08339 0.08658 Alpha virt. eigenvalues -- 0.08971 0.09100 0.09711 0.09824 0.09926 Alpha virt. eigenvalues -- 0.10197 0.10304 0.10540 0.10692 0.10937 Alpha virt. eigenvalues -- 0.11176 0.11501 0.11686 0.11988 0.12075 Alpha virt. eigenvalues -- 0.12369 0.12493 0.12638 0.12729 0.12862 Alpha virt. eigenvalues -- 0.12934 0.13203 0.13332 0.13419 0.13585 Alpha virt. eigenvalues -- 0.13867 0.14020 0.14217 0.14443 0.14810 Alpha virt. eigenvalues -- 0.14884 0.14960 0.15341 0.15500 0.15708 Alpha virt. eigenvalues -- 0.15885 0.16147 0.16207 0.16381 0.16692 Alpha virt. eigenvalues -- 0.16995 0.17186 0.17276 0.17537 0.17863 Alpha virt. eigenvalues -- 0.18280 0.18476 0.18606 0.18702 0.18755 Alpha virt. eigenvalues -- 0.19091 0.19289 0.19802 0.19846 0.20163 Alpha virt. eigenvalues -- 0.20467 0.20509 0.20712 0.20892 0.21124 Alpha virt. eigenvalues -- 0.21695 0.21904 0.21977 0.22242 0.22544 Alpha virt. eigenvalues -- 0.22759 0.22959 0.23165 0.23442 0.23625 Alpha virt. eigenvalues -- 0.24278 0.24332 0.24480 0.24511 0.24836 Alpha virt. eigenvalues -- 0.25007 0.25204 0.25308 0.25587 0.25775 Alpha virt. eigenvalues -- 0.26176 0.26292 0.26401 0.26666 0.26846 Alpha virt. eigenvalues -- 0.27059 0.27150 0.27284 0.27570 0.27826 Alpha virt. eigenvalues -- 0.28006 0.28142 0.28323 0.28789 0.28918 Alpha virt. eigenvalues -- 0.29191 0.29440 0.29612 0.29879 0.30130 Alpha virt. eigenvalues -- 0.30370 0.30618 0.30861 0.31049 0.31417 Alpha virt. eigenvalues -- 0.31545 0.31740 0.32163 0.32371 0.32745 Alpha virt. eigenvalues -- 0.32896 0.33213 0.33624 0.33789 0.34280 Alpha virt. eigenvalues -- 0.34511 0.34655 0.35114 0.35272 0.35588 Alpha virt. eigenvalues -- 0.36101 0.36286 0.36533 0.36784 0.37044 Alpha virt. eigenvalues -- 0.37597 0.37762 0.38267 0.38643 0.39001 Alpha virt. eigenvalues -- 0.39219 0.39889 0.40367 0.40963 0.41242 Alpha virt. eigenvalues -- 0.41374 0.41852 0.42351 0.42626 0.42849 Alpha virt. eigenvalues -- 0.43427 0.44130 0.44488 0.44703 0.45132 Alpha virt. eigenvalues -- 0.45566 0.46090 0.46157 0.46991 0.47526 Alpha virt. eigenvalues -- 0.48027 0.48800 0.49225 0.50000 0.50734 Alpha virt. eigenvalues -- 0.51055 0.52191 0.52322 0.52855 0.53669 Alpha virt. eigenvalues -- 0.54063 0.54380 0.54851 0.55234 0.55542 Alpha virt. eigenvalues -- 0.56713 0.56960 0.57292 0.57847 0.58140 Alpha virt. eigenvalues -- 0.58565 0.58741 0.59045 0.59611 0.59960 Alpha virt. eigenvalues -- 0.60029 0.60871 0.60947 0.61540 0.61891 Alpha virt. eigenvalues -- 0.62072 0.63112 0.63256 0.63441 0.63705 Alpha virt. eigenvalues -- 0.64386 0.64679 0.64963 0.65607 0.66151 Alpha virt. eigenvalues -- 0.66257 0.66428 0.66914 0.67197 0.68128 Alpha virt. eigenvalues -- 0.68424 0.68923 0.69447 0.69890 0.70249 Alpha virt. eigenvalues -- 0.70432 0.71124 0.71736 0.72086 0.72393 Alpha virt. eigenvalues -- 0.72490 0.73335 0.74133 0.74647 0.74867 Alpha virt. eigenvalues -- 0.75439 0.76183 0.76294 0.76777 0.76822 Alpha virt. eigenvalues -- 0.77091 0.77833 0.78077 0.78606 0.79022 Alpha virt. eigenvalues -- 0.79670 0.80310 0.80770 0.80923 0.81727 Alpha virt. eigenvalues -- 0.81924 0.83026 0.83255 0.83710 0.84586 Alpha virt. eigenvalues -- 0.84920 0.85485 0.86052 0.86355 0.87231 Alpha virt. eigenvalues -- 0.87722 0.88194 0.88388 0.88559 0.88836 Alpha virt. eigenvalues -- 0.89439 0.89669 0.90027 0.90373 0.91077 Alpha virt. eigenvalues -- 0.91391 0.91884 0.92685 0.94002 0.94076 Alpha virt. eigenvalues -- 0.94268 0.94877 0.95225 0.95501 0.95932 Alpha virt. eigenvalues -- 0.96123 0.97039 0.97352 0.97646 0.98609 Alpha virt. eigenvalues -- 0.99244 0.99376 0.99645 1.00005 1.00237 Alpha virt. eigenvalues -- 1.01238 1.01985 1.02664 1.03153 1.03512 Alpha virt. eigenvalues -- 1.03978 1.04308 1.05092 1.05208 1.05646 Alpha virt. eigenvalues -- 1.05973 1.06765 1.06961 1.07504 1.08219 Alpha virt. eigenvalues -- 1.08695 1.09335 1.11233 1.11437 1.12822 Alpha virt. eigenvalues -- 1.12839 1.13575 1.13999 1.14816 1.15645 Alpha virt. eigenvalues -- 1.17481 1.18030 1.18758 1.19404 1.22168 Alpha virt. eigenvalues -- 1.22804 1.24680 1.24942 1.26490 1.27240 Alpha virt. eigenvalues -- 1.27541 1.28286 1.28933 1.29298 1.29863 Alpha virt. eigenvalues -- 1.31070 1.31465 1.32813 1.33432 1.34044 Alpha virt. eigenvalues -- 1.34277 1.36013 1.36201 1.38236 1.39834 Alpha virt. eigenvalues -- 1.40644 1.42160 1.42744 1.44065 1.44128 Alpha virt. eigenvalues -- 1.45012 1.45399 1.46491 1.46874 1.48224 Alpha virt. eigenvalues -- 1.48885 1.49566 1.50491 1.50624 1.51143 Alpha virt. eigenvalues -- 1.51366 1.51822 1.51911 1.53141 1.53509 Alpha virt. eigenvalues -- 1.54264 1.54697 1.55239 1.55560 1.56919 Alpha virt. eigenvalues -- 1.56994 1.57410 1.57677 1.59381 1.59915 Alpha virt. eigenvalues -- 1.60417 1.61134 1.61424 1.62181 1.62568 Alpha virt. eigenvalues -- 1.62788 1.63605 1.64932 1.65316 1.66235 Alpha virt. eigenvalues -- 1.67034 1.67509 1.68352 1.68688 1.69230 Alpha virt. eigenvalues -- 1.69503 1.69790 1.70359 1.71417 1.72007 Alpha virt. eigenvalues -- 1.72622 1.73366 1.73676 1.74119 1.74827 Alpha virt. eigenvalues -- 1.75561 1.75722 1.76286 1.76860 1.77141 Alpha virt. eigenvalues -- 1.78386 1.78918 1.79626 1.81145 1.81568 Alpha virt. eigenvalues -- 1.82083 1.83420 1.84828 1.86457 1.87228 Alpha virt. eigenvalues -- 1.88215 1.88562 1.90309 1.90565 1.91100 Alpha virt. eigenvalues -- 1.91413 1.92021 1.92616 1.92910 1.94429 Alpha virt. eigenvalues -- 1.94586 1.95639 1.95930 1.96425 1.96631 Alpha virt. eigenvalues -- 1.97362 1.98080 1.98319 1.99369 2.00291 Alpha virt. eigenvalues -- 2.01417 2.02339 2.04505 2.04826 2.05305 Alpha virt. eigenvalues -- 2.05570 2.07455 2.07674 2.08172 2.08710 Alpha virt. eigenvalues -- 2.09266 2.09421 2.09709 2.10660 2.11641 Alpha virt. eigenvalues -- 2.12623 2.13324 2.14049 2.14434 2.15198 Alpha virt. eigenvalues -- 2.17562 2.17782 2.20251 2.20619 2.22005 Alpha virt. eigenvalues -- 2.22142 2.25015 2.25024 2.26653 2.27213 Alpha virt. eigenvalues -- 2.28735 2.29689 2.30639 2.31476 2.33414 Alpha virt. eigenvalues -- 2.33998 2.34458 2.35215 2.36752 2.37811 Alpha virt. eigenvalues -- 2.39895 2.40849 2.41620 2.43008 2.43958 Alpha virt. eigenvalues -- 2.44966 2.45408 2.45551 2.46236 2.47211 Alpha virt. eigenvalues -- 2.50531 2.52864 2.53861 2.55804 2.56934 Alpha virt. eigenvalues -- 2.59170 2.60240 2.61247 2.61428 2.61648 Alpha virt. eigenvalues -- 2.62413 2.63245 2.63413 2.63478 2.64657 Alpha virt. eigenvalues -- 2.65152 2.66234 2.67400 2.67555 2.68862 Alpha virt. eigenvalues -- 2.69703 2.70281 2.70871 2.71215 2.72455 Alpha virt. eigenvalues -- 2.73500 2.73824 2.74734 2.75827 2.76043 Alpha virt. eigenvalues -- 2.76528 2.76680 2.77737 2.78250 2.78409 Alpha virt. eigenvalues -- 2.79959 2.80278 2.80550 2.81667 2.82042 Alpha virt. eigenvalues -- 2.82607 2.83057 2.84202 2.84991 2.85167 Alpha virt. eigenvalues -- 2.86580 2.88259 2.88560 2.90437 2.90603 Alpha virt. eigenvalues -- 2.90948 2.91856 2.92879 2.93031 2.93724 Alpha virt. eigenvalues -- 2.95094 2.96555 2.97024 2.97719 2.98838 Alpha virt. eigenvalues -- 3.00005 3.00635 3.01512 3.02173 3.05327 Alpha virt. eigenvalues -- 3.06418 3.06811 3.07749 3.08117 3.08912 Alpha virt. eigenvalues -- 3.10303 3.12960 3.13647 3.13826 3.17032 Alpha virt. eigenvalues -- 3.18095 3.18852 3.19581 3.19625 3.20773 Alpha virt. eigenvalues -- 3.23063 3.23999 3.25529 3.27071 3.30149 Alpha virt. eigenvalues -- 3.34629 3.36121 3.37353 3.40637 3.42097 Alpha virt. eigenvalues -- 3.43242 3.47089 3.49438 3.51978 3.53657 Alpha virt. eigenvalues -- 3.54293 3.55063 3.57192 3.58342 3.60973 Alpha virt. eigenvalues -- 3.65776 3.67830 3.68813 3.69759 3.74446 Alpha virt. eigenvalues -- 3.77780 3.78921 3.80203 3.80573 3.82183 Alpha virt. eigenvalues -- 3.82753 3.84195 3.85614 3.88178 3.90918 Alpha virt. eigenvalues -- 3.91942 3.94641 3.95007 3.97346 3.97422 Alpha virt. eigenvalues -- 3.97733 3.98584 4.01029 4.01540 4.03284 Alpha virt. eigenvalues -- 4.04902 4.06059 4.07458 4.08868 4.12650 Alpha virt. eigenvalues -- 4.12935 4.14793 4.17301 4.19395 4.20062 Alpha virt. eigenvalues -- 4.23406 4.25055 4.36041 4.46247 4.47815 Alpha virt. eigenvalues -- 4.59549 4.61139 4.64989 4.80954 4.82290 Alpha virt. eigenvalues -- 4.84368 4.86171 4.88305 5.06999 5.09910 Alpha virt. eigenvalues -- 5.21532 5.43495 5.52429 5.73096 6.33941 Alpha virt. eigenvalues -- 6.38461 6.44684 6.51785 6.71131 6.80606 Alpha virt. eigenvalues -- 8.03915 17.30321 17.48487 17.53482 23.55777 Alpha virt. eigenvalues -- 23.58794 23.75378 23.76488 23.85287 23.85592 Alpha virt. eigenvalues -- 23.88121 23.90343 23.92313 23.93540 23.93750 Alpha virt. eigenvalues -- 23.94810 23.99246 24.00878 24.01034 24.04726 Alpha virt. eigenvalues -- 24.07999 24.08509 24.09236 24.15889 24.16883 Alpha virt. eigenvalues -- 24.44988 35.48422 35.53967 35.64244 35.68609 Alpha virt. eigenvalues -- 35.88363 50.01805 66.80078 66.83237 189.22139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.048207 0.000659 0.000007 -0.028449 -0.028330 0.011954 2 F 0.000659 9.000117 0.000138 -0.001068 -0.004481 0.000283 3 F 0.000007 0.000138 9.148079 0.000590 0.000578 0.000087 4 O -0.028449 -0.001068 0.000590 7.891884 0.006323 0.016062 5 N -0.028330 -0.004481 0.000578 0.006323 7.291748 0.095506 6 N 0.011954 0.000283 0.000087 0.016062 0.095506 7.011078 7 N -0.001155 -0.000387 0.000360 -0.003648 0.045444 -0.037535 8 N -0.137299 -0.000262 -0.000022 0.066771 0.000725 -0.007618 9 N 0.000043 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005262 -0.001777 0.000578 -0.000428 -0.082962 0.194209 11 C 0.011499 0.009377 -0.006447 -0.000018 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-0.024637 -0.133446 0.033874 -0.000571 28 C -5.523231 0.001044 -0.006639 -0.116657 0.017609 -0.000086 29 C 4.237102 -0.000466 0.011276 0.050560 0.017259 0.000007 30 C -11.409372 0.000095 0.008267 -0.050126 0.130542 0.000091 31 C 28.017102 -0.003456 -0.016974 0.251287 0.053421 0.000545 32 H -0.003456 0.476323 0.000282 -0.002487 -0.000362 -0.000001 33 H -0.016974 0.000282 0.494213 0.003580 0.005772 -0.000061 34 H 0.251287 -0.002487 0.003580 0.774248 0.043092 -0.001284 35 H 0.053421 -0.000362 0.005772 0.043092 0.720851 -0.000314 36 H 0.000545 -0.000001 -0.000061 -0.001284 -0.000314 0.443265 37 H 0.000176 -0.000005 0.000013 0.000921 -0.000063 -0.011357 38 H -0.000013 0.000003 0.000000 -0.000294 0.000017 0.001934 39 H -0.000078 -0.000034 0.000004 0.001719 0.000148 -0.000394 40 H -0.007178 0.000286 -0.000098 -0.063695 -0.006180 0.001718 41 H 0.038224 0.000504 -0.003711 -0.046819 -0.008691 0.000050 42 H 0.103031 -0.000010 -0.000310 0.000603 -0.000829 0.000000 43 H -0.468916 0.000004 0.000112 -0.000880 -0.001213 0.000000 44 H 0.251776 -0.000088 -0.017455 0.006054 -0.026690 0.000518 45 H -0.145395 -0.000957 0.003206 -0.005825 0.031442 0.001807 46 H -0.027638 -0.000083 0.000345 0.027561 0.020039 0.000015 47 H -0.018716 0.000022 -0.000399 -0.011504 -0.042107 0.000092 48 H 0.054417 0.000023 -0.001300 -0.008844 -0.006085 0.000440 37 38 39 40 41 42 1 S 0.036408 -0.001494 -0.000246 0.001768 -0.001620 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000051 0.000728 0.001403 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027451 -0.023865 4 O -0.000107 0.000034 0.000176 0.001711 0.011302 -0.000113 5 N -0.000133 0.000023 0.000163 -0.001323 0.004012 0.000309 6 N 0.000111 0.000011 0.000119 -0.002446 -0.011641 0.000318 7 N -0.000013 -0.000000 0.000001 -0.000050 0.001922 -0.000179 8 N -0.000865 -0.000676 -0.001459 0.013700 -0.005295 -0.000005 9 N 0.000126 -0.000222 0.000820 -0.000627 -0.000000 0.000000 10 C -0.000017 0.000003 -0.000046 0.001421 -0.004166 0.000003 11 C 0.000207 -0.000001 0.000066 -0.001318 -0.007925 0.000708 12 C 0.000790 -0.000219 0.000993 -0.018811 -0.001024 -0.002199 13 C 0.002424 0.000055 -0.002542 0.069101 0.029431 0.013016 14 C 0.000851 0.000154 0.003068 -0.025946 -0.008265 -0.003691 15 C -0.001669 0.000113 -0.000776 0.027782 0.019185 0.001881 16 C -0.027644 0.000888 -0.000999 0.002054 0.008653 0.002019 17 C -0.087324 0.022769 -0.001015 0.092663 0.004019 0.000039 18 C 0.030676 -0.016662 -0.002438 -0.030580 -0.004539 0.000008 19 C 0.016045 -0.088899 -0.100152 0.041685 0.000052 -0.000000 20 C -0.030606 0.034379 0.067580 -0.129780 -0.002925 0.000010 21 C 0.402585 -0.022878 0.030604 -0.024764 -0.000246 0.000002 22 C 0.036535 0.311046 0.069204 -0.043011 -0.000234 0.000000 23 C -0.012714 -0.009347 -0.019714 -0.093951 -0.000187 -0.000000 24 C -0.035885 0.053388 0.243164 0.140857 0.001083 -0.000007 25 C 0.012582 0.021244 0.003479 0.377520 0.000524 -0.000029 26 C 0.000389 -0.000054 -0.000871 -0.003587 -0.018097 0.098303 27 C 0.000085 0.000009 0.000064 0.005241 0.576732 -0.114266 28 C -0.000013 0.000002 -0.000003 0.004646 -0.212353 -0.222848 29 C 0.000001 -0.000000 -0.000013 -0.000266 -0.225883 0.591349 30 C 0.000004 0.000001 0.000017 0.000205 0.147660 -0.146601 31 C 0.000176 -0.000013 -0.000078 -0.007178 0.038224 0.103031 32 H -0.000005 0.000003 -0.000034 0.000286 0.000504 -0.000010 33 H 0.000013 0.000000 0.000004 -0.000098 -0.003711 -0.000310 34 H 0.000921 -0.000294 0.001719 -0.063695 -0.046819 0.000603 35 H -0.000063 0.000017 0.000148 -0.006180 -0.008691 -0.000829 36 H -0.011357 0.001934 -0.000394 0.001718 0.000050 0.000000 37 H 0.553707 -0.028328 0.003955 -0.007863 0.000005 0.000000 38 H -0.028328 0.499823 -0.004455 0.004809 -0.000001 0.000000 39 H 0.003955 -0.004455 0.502592 -0.032139 -0.000091 0.000000 40 H -0.007863 0.004809 -0.032139 0.582678 0.003151 -0.000004 41 H 0.000005 -0.000001 -0.000091 0.003151 0.515300 -0.006299 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006299 0.489304 43 H -0.000000 0.000000 -0.000000 0.000011 0.003856 -0.020240 44 H -0.000007 -0.000018 -0.000025 0.000069 0.002184 -0.000008 45 H -0.001814 0.000139 0.000131 -0.003960 -0.002050 -0.000217 46 H 0.000178 -0.000042 0.000490 -0.009437 -0.008918 -0.000032 47 H -0.000264 0.000027 -0.000142 0.004315 0.001936 0.000165 48 H -0.000050 0.000003 -0.000008 0.000691 0.003862 -0.000594 43 44 45 46 47 48 1 S 0.000143 -0.019423 -0.107524 0.013512 -0.024190 -0.017814 2 F -0.016383 -0.015063 -0.002242 -0.001986 0.002055 -0.002703 3 F 0.001633 -0.000044 -0.000105 0.000040 -0.000121 -0.000476 4 O -0.000247 0.007771 0.001814 0.008272 -0.000809 0.001426 5 N -0.001876 -0.078959 0.043720 -0.003600 0.000655 0.002318 6 N -0.000734 -0.000722 -0.012903 0.001570 -0.000210 -0.000886 7 N -0.000032 0.002221 0.007744 -0.000014 0.000049 0.000238 8 N -0.000082 -0.005063 0.018021 0.019820 -0.008271 0.014173 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000111 -0.021142 -0.012900 -0.000627 0.000252 0.000149 11 C 0.002441 -0.029438 0.037457 0.001620 -0.001281 -0.005084 12 C -0.003553 0.472163 0.466871 0.018057 -0.017872 -0.036377 13 C 0.014664 -0.080304 -0.206275 -0.098586 0.025125 -0.078807 14 C -0.004899 -0.161276 0.169899 0.076414 -0.086686 -0.122956 15 C 0.003080 0.025010 -0.044652 0.382114 0.500228 0.463780 16 C -0.011239 0.088873 -0.001573 -0.040094 0.033975 -0.012879 17 C 0.000044 0.031634 0.116806 -0.027582 0.041171 0.010100 18 C -0.000773 -0.097151 -0.083935 0.052267 -0.107537 0.023086 19 C 0.000000 0.000062 0.001875 -0.000447 0.000101 -0.000029 20 C -0.000033 -0.005800 0.013216 0.009643 -0.003552 0.001004 21 C -0.000021 -0.003923 0.011590 0.005401 -0.003552 0.001349 22 C -0.000001 -0.000966 0.004090 0.001152 0.000395 -0.000055 23 C 0.000001 0.000387 0.001432 0.001504 -0.000484 -0.000317 24 C 0.000021 0.000286 0.004716 -0.008843 0.002194 -0.000844 25 C 0.000075 0.001326 -0.034561 0.007383 -0.002993 -0.004561 26 C 0.002194 -0.004158 -0.135825 -0.075362 0.046995 0.036050 27 C 0.087313 -0.006655 -0.010177 0.019614 0.002713 0.013274 28 C 0.097017 -0.012096 0.027598 0.002087 0.005355 -0.030834 29 C -0.207278 0.029757 -0.017591 0.004155 -0.001016 0.003794 30 C 0.784826 -0.048022 0.020717 -0.011377 -0.003251 0.053780 31 C -0.468916 0.251776 -0.145395 -0.027638 -0.018716 0.054417 32 H 0.000004 -0.000088 -0.000957 -0.000083 0.000022 0.000023 33 H 0.000112 -0.017455 0.003206 0.000345 -0.000399 -0.001300 34 H -0.000880 0.006054 -0.005825 0.027561 -0.011504 -0.008844 35 H -0.001213 -0.026690 0.031442 0.020039 -0.042107 -0.006085 36 H 0.000000 0.000518 0.001807 0.000015 0.000092 0.000440 37 H -0.000000 -0.000007 -0.001814 0.000178 -0.000264 -0.000050 38 H 0.000000 -0.000018 0.000139 -0.000042 0.000027 0.000003 39 H -0.000000 -0.000025 0.000131 0.000490 -0.000142 -0.000008 40 H 0.000011 0.000069 -0.003960 -0.009437 0.004315 0.000691 41 H 0.003856 0.002184 -0.002050 -0.008918 0.001936 0.003862 42 H -0.020240 -0.000008 -0.000217 -0.000032 0.000165 -0.000594 43 H 0.498008 -0.001476 0.000568 -0.000142 0.000256 -0.000441 44 H -0.001476 0.559526 -0.071088 -0.002622 0.003880 0.000072 45 H 0.000568 -0.071088 0.606255 0.003068 -0.005061 0.000156 46 H -0.000142 -0.002622 0.003068 0.501145 -0.035334 -0.030227 47 H 0.000256 0.003880 -0.005061 -0.035334 0.557032 -0.023447 48 H -0.000441 0.000072 0.000156 -0.030227 -0.023447 0.544953 Mulliken charges: 1 1 S -0.341981 2 F -0.123895 3 F -0.173893 4 O -0.029150 5 N 0.200561 6 N -0.023972 7 N -0.184574 8 N 0.425123 9 N -0.233952 10 C -0.043538 11 C -0.150339 12 C -1.254487 13 C 0.405960 14 C -0.057974 15 C -0.811475 16 C 0.339668 17 C -0.086305 18 C -0.561193 19 C -1.808336 20 C 0.837403 21 C -0.379828 22 C -0.653762 23 C 2.238178 24 C -0.732751 25 C 0.051874 26 C 0.921189 27 C -0.064043 28 C -0.505812 29 C 0.118655 30 C -0.253709 31 C -0.946112 32 H 0.200334 33 H 0.225679 34 H 0.343200 35 H 0.268067 36 H 0.318065 37 H 0.147970 38 H 0.222730 39 H 0.239081 40 H 0.128877 41 H 0.234058 42 H 0.239886 43 H 0.244301 44 H 0.226109 45 H 0.312294 46 H 0.205524 47 H 0.169812 48 H 0.156482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341981 2 F -0.123895 3 F -0.173893 4 O 0.314051 5 N 0.200561 6 N -0.023972 7 N -0.184574 8 N 0.425123 9 N -0.233952 10 C 0.156796 11 C 0.075341 12 C -0.716083 13 C 0.405960 14 C 0.210093 15 C -0.279658 16 C 0.339668 17 C 0.231760 18 C -0.561193 19 C -1.808336 20 C 0.837403 21 C -0.231858 22 C -0.431032 23 C 2.238178 24 C -0.493669 25 C 0.180751 26 C 0.921189 27 C 0.170015 28 C -0.505812 29 C 0.358542 30 C -0.009407 31 C -0.946112 Electronic spatial extent (au): = 100229.7900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1998 Y= 0.9354 Z= -3.2845 Tot= 11.7089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.7963 YY= -197.9577 ZZ= -239.3532 XY= -90.5499 XZ= -83.6487 YZ= -4.5843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9061 YY= 16.7447 ZZ= -24.6508 XY= -90.5499 XZ= -83.6487 YZ= -4.5843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -306.9153 YYY= -5211.3244 ZZZ= -4003.5540 XYY= -945.8000 XXY= -1724.9203 XXZ= -1235.8563 XZZ= -956.0146 YZZ= -1562.5961 YYZ= -1206.9607 XYZ= -506.2674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4175.0705 YYYY= -96265.3651 ZZZZ= -60567.6114 XXXY= -2229.2824 XXXZ= -2852.6792 YYYX= -11184.6939 YYYZ= -27607.5448 ZZZX= -12083.6423 ZZZY= -24024.3074 XXYY= -16628.6749 XXZZ= -11107.7733 YYZZ= -21898.5409 XXYZ= -8560.8034 YYXZ= -4536.7969 ZZXY= -4998.8447 N-N= 3.101587389046D+03 E-N=-1.041101620200D+04 KE= 1.789721050895D+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 0.000889016 -0.000595470 0.000531841 2 9 0.000720475 -0.000222302 -0.000372812 3 9 0.003448563 -0.001088958 -0.001921426 4 8 0.002887141 -0.000100324 0.000804748 5 7 0.001062837 0.002085940 -0.002079343 6 7 0.000889502 0.001548054 -0.001299436 7 7 0.002266660 0.000088271 0.001341303 8 7 0.001773356 0.000042392 -0.000600614 9 7 0.001155773 -0.000692220 0.001002340 10 6 0.002613469 0.000177817 0.001992967 11 6 -0.004840307 -0.002890582 -0.000303309 12 6 -0.002404207 -0.001002038 -0.000198643 13 6 -0.001971996 0.000783665 -0.000962119 14 6 -0.000073851 0.000267542 0.000077658 15 6 0.000169450 0.000112936 -0.000196498 16 6 -0.001532822 0.000472042 0.000369359 17 6 -0.000174430 0.000075536 -0.000164539 18 6 -0.000405369 0.000248792 -0.000090499 19 6 -0.001780815 0.001115626 -0.001688611 20 6 -0.000395549 0.000101118 -0.000278864 21 6 -0.000582585 0.000441728 0.000878824 22 6 -0.000228653 0.000006620 0.001341479 23 6 -0.000129517 0.000075922 -0.000037605 24 6 0.001395342 -0.000574282 -0.000768682 25 6 0.000543643 -0.000164556 -0.000296279 26 6 -0.000142995 0.000244585 0.000365201 27 6 0.000519120 0.000083902 -0.000408791 28 6 -0.004348981 0.001394479 0.002595940 29 6 0.000601209 -0.000205317 -0.000361358 30 6 -0.000175708 -0.000019801 0.000230347 31 6 -0.000285594 0.000159333 -0.000113872 32 1 0.000245652 0.000060713 0.000163386 33 1 -0.000221557 -0.000145575 0.000315731 34 1 -0.001318807 -0.001377431 0.000639594 35 1 0.000406222 -0.000338013 0.000169215 36 1 -0.000281689 0.000171901 0.000038224 37 1 0.000183983 -0.000336209 0.000105905 38 1 -0.000467954 0.000213373 -0.000136829 39 1 -0.000155299 0.000047248 -0.000387358 40 1 0.000295665 -0.000253200 0.000109614 41 1 -0.000085487 -0.000125587 -0.000397562 42 1 -0.000390136 0.000161165 -0.000034309 43 1 0.000251781 -0.000022858 -0.000251847 44 1 0.000556629 -0.000221900 0.000522206 45 1 -0.000468395 0.000201812 -0.000349971 46 1 -0.000029353 -0.000326004 0.000054570 47 1 0.000180344 0.000342009 0.000066271 48 1 -0.000163777 -0.000021895 -0.000015545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840307 RMS 0.001067993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004192785 RMS 0.000664029 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 0.00333 0.00629 Eigenvalues --- 0.01010 0.01116 0.01170 0.01379 0.01535 Eigenvalues --- 0.01592 0.01633 0.01691 0.01691 0.01761 Eigenvalues --- 0.01948 0.02050 0.02057 0.02117 0.02123 Eigenvalues --- 0.02144 0.02144 0.02158 0.02159 0.02188 Eigenvalues --- 0.02188 0.02194 0.02196 0.02212 0.02231 Eigenvalues --- 0.02236 0.02254 0.02270 0.02285 0.02320 Eigenvalues --- 0.02418 0.02478 0.02512 0.03820 0.04070 Eigenvalues --- 0.04640 0.04983 0.05356 0.05488 0.05554 Eigenvalues --- 0.05851 0.05977 0.07169 0.09698 0.12975 Eigenvalues --- 0.15994 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16180 Eigenvalues --- 0.16887 0.17382 0.17958 0.22000 0.22039 Eigenvalues --- 0.22382 0.22963 0.23134 0.23503 0.23676 Eigenvalues --- 0.23976 0.24000 0.24602 0.24996 0.24996 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25511 0.26574 0.28327 Eigenvalues --- 0.29171 0.29658 0.31311 0.32209 0.34564 Eigenvalues --- 0.34615 0.34677 0.34750 0.34795 0.34938 Eigenvalues --- 0.35321 0.35598 0.35642 0.35648 0.35676 Eigenvalues --- 0.35725 0.35776 0.35938 0.36093 0.36119 Eigenvalues --- 0.36242 0.38042 0.40979 0.41475 0.42147 Eigenvalues --- 0.42601 0.43203 0.43709 0.45148 0.45183 Eigenvalues --- 0.46333 0.46379 0.46432 0.46737 0.46956 Eigenvalues --- 0.47888 0.47913 0.48241 0.48743 0.50624 Eigenvalues --- 0.51180 0.52843 0.53153 0.54289 0.57950 Eigenvalues --- 0.61460 0.64031 1.30572 RFO step: Lambda=-6.19177771D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04831921 RMS(Int)= 0.00049059 Iteration 2 RMS(Cart)= 0.00083750 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00047 0.00000 -0.00158 -0.00158 3.31161 R2 3.26319 -0.00082 0.00000 -0.00263 -0.00263 3.26056 R3 2.58693 -0.00084 0.00000 -0.00164 -0.00164 2.58529 R4 2.55770 0.00409 0.00000 0.00752 0.00752 2.56522 R5 2.66805 0.00237 0.00000 0.00541 0.00541 2.67345 R6 1.83800 0.00132 0.00000 0.00249 0.00249 1.84050 R7 2.56879 0.00176 0.00000 0.00302 0.00302 2.57181 R8 2.55691 -0.00297 0.00000 -0.00568 -0.00568 2.55123 R9 2.74305 0.00220 0.00000 0.00578 0.00578 2.74882 R10 2.49699 0.00009 0.00000 0.00020 0.00020 2.49719 R11 2.57352 0.00015 0.00000 0.00061 0.00061 2.57413 R12 2.49332 0.00419 0.00000 0.00687 0.00687 2.50019 R13 2.45905 0.00061 0.00000 0.00097 0.00097 2.46002 R14 2.61489 0.00037 0.00000 0.00083 0.00083 2.61572 R15 2.18417 0.00168 0.00000 0.00128 0.00128 2.18546 R16 2.03936 0.00030 0.00000 0.00083 0.00083 2.04019 R17 2.03896 -0.00017 0.00000 -0.00047 -0.00047 2.03849 R18 2.95366 -0.00002 0.00000 -0.00006 -0.00006 2.95360 R19 2.06009 -0.00069 0.00000 -0.00199 -0.00199 2.05810 R20 2.05776 -0.00033 0.00000 -0.00094 -0.00094 2.05682 R21 2.97926 -0.00072 0.00000 -0.00281 -0.00281 2.97645 R22 2.89648 0.00075 0.00000 0.00257 0.00257 2.89905 R23 2.91430 -0.00004 0.00000 -0.00014 -0.00014 2.91416 R24 2.85422 -0.00019 0.00000 -0.00060 -0.00060 2.85362 R25 2.06305 -0.00055 0.00000 -0.00159 -0.00159 2.06146 R26 2.06083 0.00017 0.00000 0.00049 0.00049 2.06132 R27 2.06388 -0.00032 0.00000 -0.00093 -0.00093 2.06296 R28 2.06202 0.00001 0.00000 0.00003 0.00003 2.06205 R29 2.59034 0.00012 0.00000 0.00023 0.00023 2.59057 R30 2.03705 0.00015 0.00000 0.00040 0.00040 2.03746 R31 2.78457 -0.00020 0.00000 -0.00056 -0.00056 2.78402 R32 2.70245 -0.00102 0.00000 -0.00248 -0.00248 2.69997 R33 2.65241 0.00094 0.00000 0.00208 0.00208 2.65449 R34 2.65080 0.00113 0.00000 0.00248 0.00248 2.65328 R35 2.61941 -0.00028 0.00000 -0.00058 -0.00058 2.61883 R36 2.04715 -0.00025 0.00000 -0.00071 -0.00071 2.04644 R37 2.65128 0.00093 0.00000 0.00206 0.00206 2.65335 R38 2.04636 -0.00006 0.00000 -0.00018 -0.00018 2.04618 R39 2.64891 0.00078 0.00000 0.00173 0.00173 2.65064 R40 2.62189 -0.00035 0.00000 -0.00074 -0.00074 2.62115 R41 2.04645 -0.00000 0.00000 -0.00001 -0.00001 2.04645 R42 2.04434 -0.00006 0.00000 -0.00018 -0.00018 2.04416 R43 2.64279 0.00035 0.00000 0.00080 0.00080 2.64359 R44 2.63764 0.00018 0.00000 0.00043 0.00043 2.63807 R45 2.61740 -0.00028 0.00000 -0.00059 -0.00059 2.61681 R46 2.04179 -0.00016 0.00000 -0.00045 -0.00045 2.04134 R47 2.61778 -0.00036 0.00000 -0.00078 -0.00078 2.61700 R48 2.63077 -0.00033 0.00000 -0.00074 -0.00074 2.63003 R49 2.04514 0.00004 0.00000 0.00010 0.00010 2.04524 R50 2.61632 0.00005 0.00000 0.00013 0.00013 2.61645 R51 2.04592 -0.00010 0.00000 -0.00027 -0.00027 2.04564 A1 1.55778 0.00024 0.00000 0.00060 0.00061 1.55839 A2 1.88317 -0.00121 0.00000 -0.00754 -0.00754 1.87563 A3 1.90605 -0.00049 0.00000 -0.00274 -0.00275 1.90330 A4 2.10491 0.00174 0.00000 0.00733 0.00733 2.11224 A5 2.27221 -0.00125 0.00000 -0.00458 -0.00458 2.26763 A6 1.79120 0.00220 0.00000 0.00834 0.00835 1.79955 A7 1.79157 0.00102 0.00000 0.00575 0.00575 1.79732 A8 1.96913 -0.00089 0.00000 -0.00318 -0.00318 1.96596 A9 2.00717 -0.00237 0.00000 -0.00978 -0.00978 1.99739 A10 2.12380 0.00120 0.00000 0.00501 0.00501 2.12880 A11 2.15220 0.00116 0.00000 0.00478 0.00478 2.15697 A12 1.92879 -0.00036 0.00000 -0.00156 -0.00157 1.92722 A13 2.14953 -0.00015 0.00000 -0.00130 -0.00130 2.14822 A14 2.20485 0.00052 0.00000 0.00285 0.00285 2.20770 A15 1.98656 -0.00065 0.00000 -0.00251 -0.00251 1.98404 A16 1.90137 -0.00022 0.00000 -0.00456 -0.00456 1.89681 A17 1.84711 0.00064 0.00000 0.00692 0.00692 1.85403 A18 1.92397 0.00050 0.00000 0.00138 0.00137 1.92534 A19 1.90779 0.00006 0.00000 0.00210 0.00209 1.90988 A20 1.89370 -0.00033 0.00000 -0.00326 -0.00325 1.89045 A21 1.92020 0.00006 0.00000 -0.00218 -0.00222 1.91798 A22 1.92520 -0.00077 0.00000 -0.00786 -0.00789 1.91731 A23 1.86113 0.00059 0.00000 0.00773 0.00774 1.86887 A24 1.90342 -0.00002 0.00000 -0.00301 -0.00303 1.90039 A25 1.92298 -0.00035 0.00000 0.00038 0.00038 1.92336 A26 1.93079 0.00049 0.00000 0.00508 0.00509 1.93588 A27 1.95630 0.00039 0.00000 0.00082 0.00081 1.95711 A28 1.93655 -0.00109 0.00000 -0.00848 -0.00848 1.92808 A29 1.87902 0.00033 0.00000 0.00404 0.00404 1.88306 A30 1.91433 0.00046 0.00000 0.00079 0.00078 1.91511 A31 1.89446 -0.00033 0.00000 0.00054 0.00053 1.89499 A32 1.88083 0.00025 0.00000 0.00264 0.00264 1.88348 A33 1.93127 0.00035 0.00000 0.00285 0.00285 1.93411 A34 1.92321 -0.00044 0.00000 -0.00378 -0.00378 1.91943 A35 1.93229 0.00008 0.00000 0.00083 0.00082 1.93312 A36 1.89418 -0.00002 0.00000 -0.00083 -0.00083 1.89335 A37 1.89400 -0.00001 0.00000 0.00185 0.00185 1.89585 A38 1.88778 0.00005 0.00000 -0.00096 -0.00096 1.88682 A39 1.97859 0.00033 0.00000 0.00149 0.00148 1.98008 A40 2.12904 0.00087 0.00000 0.00347 0.00346 2.13250 A41 2.17538 -0.00120 0.00000 -0.00482 -0.00483 2.17055 A42 1.93100 -0.00014 0.00000 -0.00082 -0.00082 1.93018 A43 2.10483 -0.00022 0.00000 -0.00135 -0.00135 2.10348 A44 2.24704 0.00036 0.00000 0.00225 0.00225 2.24928 A45 1.98819 0.00045 0.00000 0.00191 0.00191 1.99010 A46 2.08930 -0.00012 0.00000 -0.00053 -0.00053 2.08877 A47 2.20555 -0.00033 0.00000 -0.00135 -0.00135 2.20421 A48 2.11680 -0.00038 0.00000 -0.00156 -0.00156 2.11524 A49 2.09713 -0.00008 0.00000 -0.00035 -0.00035 2.09678 A50 2.06924 0.00046 0.00000 0.00192 0.00192 2.07116 A51 2.11145 -0.00025 0.00000 -0.00096 -0.00097 2.11048 A52 2.09681 0.00037 0.00000 0.00207 0.00206 2.09887 A53 2.07475 -0.00012 0.00000 -0.00103 -0.00104 2.07371 A54 2.09447 -0.00054 0.00000 -0.00228 -0.00228 2.09219 A55 2.10013 -0.00027 0.00000 -0.00220 -0.00220 2.09792 A56 2.08854 0.00081 0.00000 0.00449 0.00449 2.09303 A57 2.09729 -0.00039 0.00000 -0.00164 -0.00164 2.09565 A58 2.10046 -0.00070 0.00000 -0.00288 -0.00288 2.09758 A59 2.08543 0.00109 0.00000 0.00452 0.00452 2.08995 A60 2.09596 -0.00076 0.00000 -0.00330 -0.00330 2.09266 A61 2.08851 0.00081 0.00000 0.00429 0.00429 2.09280 A62 2.09872 -0.00004 0.00000 -0.00099 -0.00099 2.09773 A63 2.10975 -0.00000 0.00000 0.00012 0.00012 2.10987 A64 2.08190 0.00040 0.00000 0.00243 0.00243 2.08434 A65 2.09151 -0.00040 0.00000 -0.00256 -0.00256 2.08895 A66 2.09854 0.00067 0.00000 0.00258 0.00258 2.10112 A67 2.14909 -0.00000 0.00000 -0.00009 -0.00009 2.14899 A68 2.03548 -0.00067 0.00000 -0.00246 -0.00246 2.03302 A69 2.09446 -0.00001 0.00000 0.00002 0.00002 2.09448 A70 2.08738 0.00031 0.00000 0.00188 0.00187 2.08926 A71 2.10134 -0.00030 0.00000 -0.00188 -0.00189 2.09945 A72 2.06921 -0.00060 0.00000 -0.00234 -0.00234 2.06687 A73 2.07194 -0.00001 0.00000 0.00001 0.00001 2.07195 A74 2.14203 0.00061 0.00000 0.00233 0.00233 2.14436 A75 2.05912 -0.00040 0.00000 -0.00197 -0.00197 2.05715 A76 2.10117 0.00063 0.00000 0.00366 0.00366 2.10483 A77 2.12289 -0.00023 0.00000 -0.00168 -0.00168 2.12121 A78 2.08004 0.00006 0.00000 0.00026 0.00026 2.08030 A79 2.12038 -0.00038 0.00000 -0.00231 -0.00231 2.11807 A80 2.08277 0.00032 0.00000 0.00205 0.00205 2.08481 A81 2.08436 -0.00027 0.00000 -0.00116 -0.00116 2.08319 A82 2.04360 -0.00015 0.00000 -0.00066 -0.00066 2.04294 A83 2.15523 0.00042 0.00000 0.00182 0.00182 2.15705 A84 3.13982 0.00008 0.00000 0.00441 0.00441 3.14422 A85 3.14455 -0.00009 0.00000 -0.00530 -0.00530 3.13926 D1 -0.00165 -0.00002 0.00000 -0.00198 -0.00199 -0.00364 D2 3.12088 0.00007 0.00000 0.00597 0.00599 3.12687 D3 0.00790 0.00001 0.00000 0.00093 0.00093 0.00883 D4 -3.10882 -0.00006 0.00000 -0.00220 -0.00219 -3.11101 D5 1.22354 0.00065 0.00000 0.04532 0.04532 1.26887 D6 -0.87706 0.00113 0.00000 0.05547 0.05545 -0.82161 D7 -2.97443 0.00061 0.00000 0.04911 0.04912 -2.92531 D8 -0.00166 -0.00000 0.00000 -0.00012 -0.00012 -0.00178 D9 3.13403 0.00001 0.00000 0.00084 0.00084 3.13487 D10 0.00036 0.00004 0.00000 0.00172 0.00172 0.00208 D11 -3.13525 0.00010 0.00000 0.00406 0.00405 -3.13120 D12 -3.13458 0.00001 0.00000 0.00058 0.00059 -3.13399 D13 0.01299 0.00008 0.00000 0.00292 0.00292 0.01592 D14 -1.65593 0.00003 0.00000 0.00331 0.00332 -1.65261 D15 2.47261 0.00000 0.00000 0.00673 0.00672 2.47933 D16 0.43949 0.00016 0.00000 0.00911 0.00912 0.44861 D17 1.47836 0.00005 0.00000 0.00452 0.00452 1.48289 D18 -0.67628 0.00002 0.00000 0.00794 0.00793 -0.66836 D19 -2.70940 0.00018 0.00000 0.01032 0.01032 -2.69908 D20 0.00249 -0.00004 0.00000 -0.00153 -0.00153 0.00096 D21 3.13688 -0.00001 0.00000 -0.00045 -0.00045 3.13644 D22 -0.00230 0.00007 0.00000 0.00254 0.00254 0.00024 D23 -3.13656 0.00004 0.00000 0.00144 0.00143 -3.13512 D24 0.00107 -0.00006 0.00000 -0.00245 -0.00246 -0.00139 D25 3.13645 -0.00013 0.00000 -0.00490 -0.00491 3.13154 D26 -0.00511 0.00002 0.00000 0.00247 0.00247 -0.00263 D27 -3.12704 -0.00009 0.00000 -0.00583 -0.00581 -3.13286 D28 0.01154 -0.00002 0.00000 -0.00175 -0.00175 0.00979 D29 3.13625 0.00001 0.00000 0.00018 0.00019 3.13643 D30 0.89708 0.00091 0.00000 0.06309 0.06309 0.96017 D31 3.01078 -0.00001 0.00000 0.05013 0.05013 3.06092 D32 -1.15004 0.00036 0.00000 0.05472 0.05472 -1.09531 D33 3.03938 0.00053 0.00000 0.05636 0.05636 3.09574 D34 -1.13009 -0.00039 0.00000 0.04340 0.04340 -1.08670 D35 0.99227 -0.00002 0.00000 0.04799 0.04799 1.04026 D36 -1.16377 0.00047 0.00000 0.05449 0.05450 -1.10928 D37 0.94993 -0.00045 0.00000 0.04154 0.04154 0.99147 D38 3.07230 -0.00008 0.00000 0.04613 0.04613 3.11843 D39 -1.06515 -0.00038 0.00000 -0.01876 -0.01875 -1.08389 D40 1.08164 -0.00030 0.00000 -0.02336 -0.02334 1.05829 D41 3.13583 -0.00042 0.00000 -0.02251 -0.02250 3.11334 D42 3.10738 0.00003 0.00000 -0.00924 -0.00926 3.09813 D43 -1.02902 0.00011 0.00000 -0.01384 -0.01385 -1.04287 D44 1.02518 -0.00000 0.00000 -0.01299 -0.01301 1.01217 D45 0.98976 0.00017 0.00000 -0.01097 -0.01098 0.97878 D46 3.13654 0.00025 0.00000 -0.01557 -0.01557 3.12097 D47 -1.09244 0.00013 0.00000 -0.01472 -0.01473 -1.10717 D48 -0.02107 -0.00008 0.00000 0.01866 0.01867 -0.00240 D49 3.13449 -0.00011 0.00000 0.01636 0.01637 -3.13232 D50 2.06234 0.00015 0.00000 0.02081 0.02082 2.08315 D51 -1.06528 0.00012 0.00000 0.01852 0.01852 -1.04677 D52 -2.11483 0.00021 0.00000 0.02060 0.02059 -2.09424 D53 1.04073 0.00018 0.00000 0.01831 0.01829 1.05902 D54 1.02280 -0.00027 0.00000 0.00431 0.00431 1.02711 D55 3.11773 -0.00036 0.00000 0.00266 0.00266 3.12038 D56 -1.07784 -0.00053 0.00000 -0.00044 -0.00044 -1.07829 D57 -1.13648 0.00053 0.00000 0.01408 0.01409 -1.12240 D58 0.95844 0.00043 0.00000 0.01243 0.01243 0.97087 D59 3.04606 0.00026 0.00000 0.00933 0.00933 3.05539 D60 3.09591 0.00016 0.00000 0.01015 0.01016 3.10607 D61 -1.09235 0.00007 0.00000 0.00850 0.00850 -1.08385 D62 0.99527 -0.00010 0.00000 0.00540 0.00540 1.00067 D63 2.32084 0.00009 0.00000 0.02543 0.02543 2.34627 D64 -0.84203 0.00020 0.00000 0.03439 0.03438 -0.80765 D65 -1.79154 0.00016 0.00000 0.02114 0.02115 -1.77040 D66 1.32878 0.00027 0.00000 0.03009 0.03009 1.35887 D67 0.26774 0.00016 0.00000 0.02374 0.02374 0.29148 D68 -2.89512 0.00027 0.00000 0.03269 0.03269 -2.86243 D69 -0.01251 -0.00000 0.00000 0.00020 0.00019 -0.01232 D70 -3.13589 -0.00003 0.00000 -0.00190 -0.00190 -3.13779 D71 3.10163 0.00006 0.00000 0.00358 0.00358 3.10521 D72 -0.02175 0.00004 0.00000 0.00148 0.00148 -0.02027 D73 2.84466 0.00006 0.00000 0.00579 0.00580 2.85046 D74 -0.30087 0.00007 0.00000 0.00654 0.00654 -0.29433 D75 -0.31610 0.00010 0.00000 0.00802 0.00802 -0.30808 D76 2.82156 0.00011 0.00000 0.00877 0.00877 2.83032 D77 3.12484 0.00003 0.00000 0.00148 0.00148 3.12632 D78 -0.03777 0.00011 0.00000 0.00531 0.00531 -0.03246 D79 -0.01288 0.00002 0.00000 0.00076 0.00076 -0.01213 D80 3.10769 0.00010 0.00000 0.00458 0.00458 3.11228 D81 -3.12658 -0.00004 0.00000 -0.00206 -0.00206 -3.12864 D82 0.00836 -0.00006 0.00000 -0.00281 -0.00282 0.00554 D83 0.01118 -0.00003 0.00000 -0.00135 -0.00135 0.00984 D84 -3.13706 -0.00005 0.00000 -0.00210 -0.00210 -3.13916 D85 0.00566 0.00001 0.00000 0.00063 0.00063 0.00629 D86 3.13677 0.00004 0.00000 0.00176 0.00176 3.13853 D87 -3.11518 -0.00007 0.00000 -0.00318 -0.00318 -3.11836 D88 0.01594 -0.00005 0.00000 -0.00205 -0.00205 0.01388 D89 -3.14106 -0.00002 0.00000 -0.00083 -0.00083 3.14130 D90 0.00347 -0.00003 0.00000 -0.00144 -0.00144 0.00203 D91 0.01094 -0.00004 0.00000 -0.00192 -0.00192 0.00903 D92 -3.12771 -0.00005 0.00000 -0.00253 -0.00253 -3.13024 D93 3.13940 0.00000 0.00000 0.00024 0.00024 3.13964 D94 -0.00110 0.00004 0.00000 0.00189 0.00189 0.00079 D95 -0.00514 0.00002 0.00000 0.00086 0.00086 -0.00428 D96 3.13755 0.00005 0.00000 0.00250 0.00251 3.14005 D97 -0.00230 0.00001 0.00000 0.00055 0.00055 -0.00175 D98 -3.13720 0.00003 0.00000 0.00129 0.00128 -3.13591 D99 3.13820 -0.00002 0.00000 -0.00110 -0.00110 3.13709 D100 0.00329 -0.00001 0.00000 -0.00037 -0.00037 0.00293 D101 -3.13100 -0.00002 0.00000 -0.00118 -0.00119 -3.13218 D102 0.00630 0.00009 0.00000 0.00333 0.00334 0.00964 D103 -0.00249 0.00002 0.00000 0.00098 0.00098 -0.00151 D104 3.13481 0.00012 0.00000 0.00550 0.00550 3.14031 D105 -0.01061 0.00005 0.00000 0.00251 0.00250 -0.00810 D106 3.13023 0.00003 0.00000 0.00176 0.00176 3.13199 D107 -3.13870 0.00001 0.00000 0.00025 0.00025 -3.13845 D108 0.00214 -0.00000 0.00000 -0.00050 -0.00049 0.00164 D109 -3.14002 -0.00003 0.00000 -0.00147 -0.00147 -3.14149 D110 0.00173 -0.00002 0.00000 -0.00103 -0.00103 0.00070 D111 0.00590 -0.00014 0.00000 -0.00603 -0.00603 -0.00013 D112 -3.13554 -0.00012 0.00000 -0.00559 -0.00559 -3.14113 D113 3.14136 0.00003 0.00000 0.00095 0.00095 -3.14087 D114 -0.00147 0.00004 0.00000 0.00154 0.00154 0.00007 D115 -0.00039 0.00001 0.00000 0.00051 0.00051 0.00012 D116 3.13997 0.00002 0.00000 0.00110 0.00110 3.14107 D117 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00005 D118 -3.14062 -0.00001 0.00000 -0.00046 -0.00046 -3.14108 D119 -3.14039 -0.00001 0.00000 -0.00060 -0.00059 -3.14099 D120 0.00222 -0.00002 0.00000 -0.00106 -0.00106 0.00116 D121 3.13997 -0.00002 0.00000 -0.00073 -0.00073 3.13925 D122 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00027 -0.00027 -0.00289 D124 3.13971 0.00001 0.00000 0.00046 0.00046 3.14017 Item Value Threshold Converged? Maximum Force 0.004193 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.187829 0.001800 NO RMS Displacement 0.048357 0.001200 NO Predicted change in Energy=-3.229604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962423 7.999018 6.725767 2 9 0 -1.975287 10.853068 2.753447 3 9 0 2.407163 9.287317 -0.062663 4 8 0 1.086788 8.419165 4.478855 5 7 0 1.096204 11.257456 5.083115 6 7 0 2.087197 11.075900 5.998066 7 7 0 2.647812 12.718397 4.556095 8 7 0 -0.486149 7.367247 6.501598 9 7 0 3.760279 4.130605 11.967690 10 6 0 2.991916 11.970623 5.641422 11 6 0 1.455036 12.244542 4.234855 12 6 0 -0.110990 10.446535 5.114621 13 6 0 -0.053794 9.198974 4.174825 14 6 0 -1.358840 8.342421 4.384633 15 6 0 -1.409007 7.120371 3.445390 16 6 0 -1.466279 7.886649 5.820267 17 6 0 -2.168799 7.289576 8.083674 18 6 0 -0.855723 7.025898 7.791114 19 6 0 2.981512 4.621437 11.267629 20 6 0 0.134504 6.418315 8.697051 21 6 0 -0.078762 6.375830 10.084813 22 6 0 0.848180 5.786875 10.930047 23 6 0 2.022814 5.229370 10.400056 24 6 0 2.251979 5.274333 9.016979 25 6 0 1.316240 5.863879 8.179874 26 6 0 0.080732 9.643005 2.712556 27 6 0 1.194499 9.261643 1.956856 28 6 0 1.313373 9.676183 0.640964 29 6 0 0.366495 10.469080 0.014414 30 6 0 -0.747415 10.858242 0.752474 31 6 0 -0.864587 10.442906 2.068066 32 1 0 3.919997 12.091042 6.179705 33 1 0 0.828305 12.580761 3.423803 34 1 0 0.917850 7.972739 5.327820 35 1 0 -2.216899 8.980981 4.170176 36 1 0 -2.711771 7.093405 8.994256 37 1 0 -0.968364 6.819833 10.514011 38 1 0 0.673306 5.763134 11.998360 39 1 0 3.157713 4.846431 8.605530 40 1 0 1.493995 5.891964 7.113227 41 1 0 1.958941 8.643485 2.404528 42 1 0 0.496765 10.772335 -1.016327 43 1 0 -1.522261 11.477391 0.318778 44 1 0 -0.961045 11.076246 4.855766 45 1 0 -0.229986 10.118107 6.145463 46 1 0 -0.545374 6.473356 3.604632 47 1 0 -2.314835 6.541311 3.634889 48 1 0 -1.420362 7.435630 2.400796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.989926 0.000000 3 F 8.750710 5.439478 0.000000 4 O 4.649865 4.275187 4.808582 0.000000 5 N 5.457855 3.876202 5.663840 2.901916 0.000000 6 N 5.957803 5.203940 6.327230 3.219792 1.360943 7 N 7.645570 5.301136 5.758745 4.574512 2.195355 8 N 2.565408 5.330770 7.426132 2.769864 4.432794 9 N 9.361469 12.766774 13.158723 9.034486 10.260930 10 C 7.239033 5.853412 6.330770 4.194512 2.100961 11 C 6.613853 3.987216 5.302866 3.850799 1.350053 12 C 4.088618 3.035789 5.872746 2.439078 1.454615 13 C 4.050595 2.906627 4.901062 1.414731 2.526823 14 C 2.858376 3.056816 5.903731 2.448645 3.874602 15 C 3.734433 3.838291 5.618295 2.997317 5.106241 16 C 1.752427 4.296989 7.181524 2.932765 4.297913 17 C 1.725416 6.414612 9.554747 4.986936 5.950435 18 C 2.553451 6.424853 8.800127 4.084801 5.389746 19 C 8.207736 11.657375 12.266859 8.006258 9.264953 20 C 3.996942 7.710038 9.493616 4.764811 6.115774 21 C 4.715234 8.797238 10.845636 6.079513 7.087158 22 C 6.090176 10.024723 11.641443 6.971640 8.010955 23 C 6.784095 10.299584 11.228675 6.790549 8.091125 24 C 6.313759 9.392758 9.928142 5.642889 7.253197 25 C 4.998020 8.072935 8.991632 4.503296 6.223264 26 C 5.298050 2.386030 3.638768 2.372709 3.042562 27 C 6.451103 3.635207 2.355773 2.661175 3.710313 28 C 7.623656 4.082025 1.357455 4.044854 4.720201 29 C 7.888292 3.624044 2.359413 4.965100 5.181288 30 C 6.982955 2.347678 3.617128 4.816567 4.723638 31 C 5.662833 1.368077 4.071823 3.703418 3.687644 32 H 8.025618 6.930094 7.008331 4.939903 3.141844 33 H 6.801834 3.360719 5.049259 4.301028 2.139211 34 H 4.124495 4.826379 5.744864 0.973949 3.298645 35 H 2.837446 2.360128 6.276361 3.365304 4.122190 36 H 2.455404 7.322921 10.632239 6.047771 6.865641 37 H 4.440444 8.803819 11.373156 6.573021 7.310921 38 H 6.783653 10.880758 12.684415 7.985513 8.842343 39 H 7.136412 9.832306 9.768436 5.838030 7.599899 40 H 4.944640 7.460306 7.990976 3.673211 5.750487 41 H 6.580902 4.525721 2.588909 2.261373 3.840832 42 H 8.921731 4.508742 2.600841 6.006877 6.147997 43 H 7.431194 2.553943 4.514675 5.784991 5.440922 44 H 4.119678 2.344833 6.223828 3.375761 2.077691 45 H 3.506209 3.884844 6.795998 2.719904 2.045845 46 H 4.232169 4.685194 5.484970 2.685962 5.269564 47 H 3.478190 4.414009 6.596188 3.976135 5.997880 48 H 4.626092 3.480113 4.913992 3.401686 5.304177 6 7 8 9 10 6 N 0.000000 7 N 2.256405 0.000000 8 N 4.542000 6.499345 0.000000 9 N 9.309819 11.398223 7.641085 0.000000 10 C 1.321454 1.362169 5.833345 10.103363 0.000000 11 C 2.207774 1.323045 5.717895 11.443201 2.101300 12 C 2.451245 3.617222 3.398008 10.091692 3.496912 13 C 3.380962 4.453131 2.992662 10.048098 4.371418 14 C 4.685108 5.935639 2.488793 10.072116 5.802796 15 C 5.863941 7.002095 3.202033 10.406239 6.907649 16 C 4.778088 6.470677 1.301785 8.900314 6.048664 17 C 6.066260 8.069426 2.310911 7.760067 7.383074 18 C 5.317736 7.425944 1.384181 6.865420 6.623882 19 C 8.380226 10.522205 6.502246 1.156494 9.255532 20 C 5.726311 7.947029 2.470972 5.392304 6.951964 21 C 6.594205 8.844720 3.740094 4.829544 7.776535 22 C 7.337124 9.587071 4.887655 3.507172 8.414506 23 C 7.318714 9.519875 5.105233 2.585255 8.308325 24 C 6.542107 8.687361 4.266706 3.505678 7.535396 25 C 5.702616 7.866973 2.885366 4.829608 6.822313 26 C 4.107757 4.409827 4.456149 11.383458 4.740364 27 C 4.518829 4.562599 5.202691 11.538093 4.913787 28 C 5.590757 5.134593 6.551068 12.846615 5.752091 29 C 6.255649 5.557940 7.240989 13.949009 6.388324 30 C 5.966460 5.427271 6.731102 13.833347 6.254742 31 C 4.955665 4.868788 5.409168 12.618918 5.474980 32 H 2.103012 2.155954 6.467764 9.843518 1.079622 33 H 3.236704 2.147472 6.195268 12.369302 3.157739 34 H 3.383225 5.109755 1.927586 8.181031 4.514773 35 H 5.123974 6.146757 3.321921 10.956917 6.183387 36 H 6.918635 8.947789 3.352869 7.714072 8.219538 37 H 6.916958 9.130527 4.078192 5.630737 8.121366 38 H 8.138064 10.376013 5.842252 3.492204 9.182567 39 H 6.837481 8.867116 4.904974 3.489931 7.718001 40 H 5.335604 7.380407 2.543919 5.639524 6.431180 41 H 4.341268 4.659258 4.938951 10.726835 4.755457 42 H 7.198843 6.282201 8.311434 14.944826 7.210221 43 H 6.741194 6.073257 7.496270 14.750513 6.996542 44 H 3.255247 3.976218 4.085457 11.005103 4.128325 45 H 2.511659 4.191577 2.785620 9.255848 3.750537 46 H 5.817420 7.078294 3.032319 9.693703 6.846961 47 H 6.747221 7.977021 3.499183 10.590283 7.852720 48 H 6.204425 7.007352 4.206424 11.370475 7.108869 11 12 13 14 15 11 C 0.000000 12 C 2.541506 0.000000 13 C 3.399361 1.562977 0.000000 14 C 4.813197 2.552901 1.575070 0.000000 15 C 5.923100 3.941388 2.586361 1.542109 0.000000 16 C 5.480770 2.981235 2.534717 1.510072 2.496097 17 C 7.245500 4.797525 4.837163 3.930321 4.703147 18 C 6.724643 4.406699 4.294519 3.686525 4.381822 19 C 10.483405 9.019692 8.970775 8.947626 9.311753 20 C 7.456536 5.396354 5.312067 4.952698 5.518628 21 C 8.427118 6.424522 6.549712 6.164262 6.812182 22 C 9.321767 7.513429 7.621614 7.365066 7.930523 23 C 9.356534 7.727080 7.669652 7.570468 7.982522 24 C 8.490444 6.896644 6.645739 6.626447 6.917606 25 C 7.503019 5.695042 5.388902 5.263371 5.605451 26 C 3.312718 2.540144 1.534109 2.561196 3.019942 27 C 3.762292 3.616593 2.545888 3.641237 3.684973 28 C 4.419569 4.757716 3.819037 4.789019 4.669939 29 C 4.706305 5.122559 4.370221 5.157351 5.112520 30 C 4.347366 4.427512 3.866105 4.460469 4.654158 31 C 3.649866 3.138378 2.577438 3.165881 3.637671 32 H 3.143571 4.481926 5.307977 6.718672 7.783465 33 H 1.078722 2.880289 3.574720 4.865215 5.901008 34 H 4.442009 2.687682 1.943487 2.491903 3.111966 35 H 4.913056 2.733985 2.174067 1.090879 2.154036 36 H 8.157720 5.749706 5.892808 4.963778 5.699810 37 H 8.644543 6.560599 6.832425 6.327718 7.088715 38 H 10.143557 8.362729 8.575627 8.291633 8.906818 39 H 8.759791 7.364239 6.992106 7.101912 7.256223 40 H 6.974367 5.226330 4.686808 4.646357 4.836263 41 H 4.070826 3.857487 2.737448 3.875452 3.840097 42 H 5.537200 6.169606 5.452214 6.206297 6.072539 43 H 4.978802 5.104356 4.713457 5.136722 5.363968 44 H 2.754613 1.089099 2.193385 2.802499 4.223597 45 H 3.318350 1.088421 2.181574 2.743700 4.203201 46 H 6.140473 4.272576 2.827678 2.182552 1.090802 47 H 6.862851 4.722002 3.530865 2.172566 1.091670 48 H 5.895534 4.259677 2.850275 2.182124 1.091190 16 17 18 19 20 16 C 0.000000 17 C 2.443980 0.000000 18 C 2.235600 1.370871 0.000000 19 C 7.753593 6.616815 5.708937 0.000000 20 C 3.604775 2.537820 1.473238 4.235811 0.000000 21 C 4.732243 3.034426 2.507451 3.720514 1.404695 22 C 5.989626 4.411588 3.780392 2.454244 2.427822 23 C 6.341086 5.213415 4.280195 1.428764 2.807050 24 C 5.555952 4.947276 3.772074 2.454367 2.427911 25 C 4.171542 3.766612 2.493762 3.721696 1.404056 26 C 3.890488 6.280758 5.789468 10.335373 6.798213 27 C 4.888384 7.262143 6.575753 10.555351 7.391775 28 C 6.144435 8.556597 7.928028 11.885250 8.769492 29 C 6.613316 9.036035 8.592228 12.948672 9.583878 30 C 5.918587 8.276607 8.015051 12.781672 9.143689 31 C 4.579901 6.916068 6.665531 11.546166 7.819141 32 H 6.842374 7.984523 7.145615 9.086403 7.269582 33 H 5.748291 7.661180 7.264011 11.380368 8.140286 34 H 2.435978 4.193906 3.179605 7.125396 3.792306 35 H 2.117497 4.263640 4.334321 9.818500 5.708674 36 H 3.500670 1.078175 2.212922 6.610016 2.940299 37 H 4.839136 2.751043 2.733005 4.582839 2.163071 38 H 6.874298 5.072707 4.651175 2.676799 3.408549 39 H 6.195314 5.883283 4.639075 2.677395 3.408663 40 H 3.796543 4.038706 2.695647 4.591949 2.152617 41 H 4.896143 7.150106 6.289215 9.786577 6.919235 42 H 7.675920 10.101726 9.666232 13.960770 10.650749 43 H 6.569851 8.845870 8.723294 13.680841 9.926459 44 H 3.370319 5.120247 5.003266 9.915660 6.136125 45 H 2.571687 3.939067 3.558296 8.170905 4.509093 46 H 2.784691 4.833585 4.234177 8.636553 5.137898 47 H 2.702936 4.513637 4.431483 9.486619 5.624934 48 H 3.449393 5.733812 5.435276 10.291594 6.564706 21 22 23 24 25 21 C 0.000000 22 C 1.385825 0.000000 23 C 2.414616 1.404090 0.000000 24 C 2.790326 2.427588 1.402656 0.000000 25 C 2.415971 2.790782 2.414759 1.387053 0.000000 26 C 8.065360 9.109658 9.074663 7.971534 6.760165 27 C 8.718532 9.628713 9.393241 8.176933 7.091232 28 C 10.100329 11.009467 10.747899 9.508674 8.448008 29 C 10.879609 11.887225 11.749874 10.563457 9.422560 30 C 10.374569 11.482495 11.508007 10.415299 9.185239 31 C 9.023683 10.156127 10.244028 9.204049 7.942147 32 H 7.993972 8.470203 8.276063 7.569671 7.039729 33 H 9.148388 10.124278 10.204799 9.310981 8.244684 34 H 5.115891 6.013968 5.871508 4.761427 3.569344 35 H 6.807449 8.080401 8.417907 7.563175 6.186847 36 H 2.938871 4.257646 5.278939 5.286620 4.289502 37 H 1.082932 2.130709 3.389647 3.873020 3.403154 38 H 2.145383 1.082791 2.158854 3.408778 3.873545 39 H 3.873255 3.409070 2.157536 1.082932 2.146486 40 H 3.396765 3.872497 3.394396 2.140158 1.081721 41 H 8.263248 9.059718 8.694179 7.427083 6.441576 42 H 11.953903 12.949678 12.782297 11.574802 10.456319 43 H 11.112382 12.271919 12.378913 11.330556 10.068040 44 H 7.086273 8.255158 8.592353 7.829522 6.588209 45 H 5.435622 6.543261 6.861227 6.153690 4.962671 46 H 6.497690 7.488321 7.370270 6.209375 4.976938 47 H 6.828537 7.987063 8.142720 7.171326 5.856664 48 H 7.871923 8.978463 8.983942 7.869636 6.584613 26 27 28 29 30 26 C 0.000000 27 C 1.398927 0.000000 28 C 2.410809 1.384755 0.000000 29 C 2.836201 2.432401 1.384857 0.000000 30 C 2.450419 2.787596 2.378349 1.391752 0.000000 31 C 1.396008 2.376465 2.714405 2.394522 1.384564 32 H 5.723108 5.767694 6.580554 7.298558 7.263564 33 H 3.113704 3.647270 4.051674 4.036880 3.547670 34 H 3.214056 3.619559 5.002477 5.896439 5.659773 35 H 2.800364 4.076174 5.039987 5.114560 4.167036 36 H 7.332004 8.335779 9.625488 10.075142 9.271445 37 H 8.362630 9.157800 10.528158 11.195552 10.566228 38 H 10.081205 10.646268 12.029634 12.878471 12.427733 39 H 8.197686 8.219073 9.495388 10.640129 10.633080 40 H 5.952607 6.167058 7.499542 8.521409 8.375382 41 H 2.149789 1.080232 2.143217 3.403135 3.867660 42 H 3.918296 3.407175 2.148258 1.082294 2.164260 43 H 3.415367 3.869576 3.374755 2.162574 1.082508 44 H 2.780796 4.042627 4.989761 5.056650 4.114629 45 H 3.479528 4.506342 5.733826 6.169986 5.468077 46 H 3.351788 3.676529 4.743033 5.448576 5.234774 47 H 4.026157 4.746728 5.652866 5.977017 5.422270 48 H 2.687560 3.220078 3.948467 4.253175 3.857992 31 32 33 34 35 31 C 0.000000 32 H 6.520290 0.000000 33 H 3.045379 4.170538 0.000000 34 H 4.461480 5.167109 4.986700 0.000000 35 H 2.895659 7.167439 4.773757 3.490464 0.000000 36 H 7.912229 8.768034 8.583308 5.233558 5.203806 37 H 9.190833 8.394517 9.310605 5.637692 6.817157 38 H 11.084950 9.189133 10.955688 7.031235 8.943617 39 H 9.499361 7.677896 9.596682 5.053134 8.102673 40 H 7.192193 6.722017 7.667791 2.801651 5.654583 41 H 3.365031 5.475706 4.221304 3.174808 4.546324 42 H 3.387519 8.077152 4.805734 6.947176 6.121498 43 H 2.136048 8.021546 4.047686 6.582342 4.641966 44 H 2.860366 5.158217 2.741507 3.658530 2.537191 45 H 4.139248 4.595215 3.819958 2.566841 3.023679 46 H 4.268520 7.624233 6.262595 2.712664 3.066272 47 H 4.447538 8.726324 6.811669 3.919853 2.499622 48 H 3.076248 8.029474 5.707488 3.784599 2.480583 36 37 38 39 40 36 H 0.000000 37 H 2.328940 0.000000 38 H 4.717309 2.452547 0.000000 39 H 6.296891 4.955918 4.303942 0.000000 40 H 4.761323 4.299940 4.955265 2.467399 0.000000 41 H 8.224526 8.812408 10.099054 7.369335 5.473472 42 H 11.137370 12.276708 13.946517 11.609354 9.534262 43 H 9.792762 11.222407 13.186579 11.599225 9.298351 44 H 6.004595 7.080454 9.050796 8.356763 6.164425 45 H 4.839804 5.523407 7.351063 6.731939 4.665722 46 H 5.841728 6.930980 8.511420 6.431851 4.099669 47 H 5.402332 7.015189 8.915279 7.584765 5.198815 48 H 6.727450 8.149096 9.964634 8.133968 5.751816 41 42 43 44 45 41 H 0.000000 42 H 4.286282 0.000000 43 H 4.949761 2.521126 0.000000 44 H 4.522523 6.057974 4.589133 0.000000 45 H 4.578265 7.228237 6.121101 1.765161 0.000000 46 H 3.524387 6.396917 6.065600 4.787976 4.454155 47 H 4.919155 6.887704 5.999137 4.887629 4.841801 48 H 3.588679 5.146427 4.547638 4.414967 4.757647 46 47 48 46 H 0.000000 47 H 1.771024 0.000000 48 H 1.772229 1.767165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2261522 0.0711645 0.0651353 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.5112723457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= 0.031887 -0.013868 0.017614 Rot= 1.000000 0.000544 0.000366 -0.000571 Ang= 0.10 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3606 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2326 2122. Error on total polarization charges = 0.01878 SCF Done: E(RB3LYP) = -1795.82253530 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000796452 -0.000361568 -0.000362343 2 9 -0.000045608 -0.000387546 -0.000006819 3 9 0.001245802 -0.000462440 -0.000715680 4 8 0.002403659 0.001876264 -0.002492664 5 7 0.002472707 0.000994053 0.000698372 6 7 -0.000258611 -0.001200424 0.001324619 7 7 0.000878694 0.001430350 -0.000588949 8 7 -0.000645341 -0.000822898 0.000848253 9 7 0.000001026 -0.000182370 0.000224917 10 6 -0.002277396 -0.000323190 -0.001542987 11 6 -0.000307111 -0.000700181 0.000657237 12 6 -0.000394729 -0.000336210 -0.000516715 13 6 -0.000604309 0.000353390 -0.000016645 14 6 0.000507807 0.000033174 -0.000430330 15 6 -0.000242774 -0.000044839 -0.000105490 16 6 -0.002160846 0.000999589 0.000149002 17 6 0.000301698 0.000041147 -0.000220998 18 6 0.000209096 -0.000242283 0.000721850 19 6 0.000192566 0.000265204 -0.000322867 20 6 0.000074071 -0.000052113 -0.000066832 21 6 -0.000087492 0.000021973 -0.000166126 22 6 0.000266211 -0.000141569 0.000062920 23 6 -0.000325352 -0.000010439 0.000136495 24 6 0.000250154 -0.000165504 0.000147599 25 6 -0.000297007 0.000245562 0.000082218 26 6 -0.000115130 -0.000380861 0.000288448 27 6 0.000100893 -0.000160263 0.000040611 28 6 -0.001823433 0.000683647 0.001191805 29 6 0.000614085 -0.000222355 -0.000393644 30 6 -0.000168431 -0.000017079 0.000219395 31 6 -0.000342497 -0.000129468 0.000077432 32 1 -0.000186977 -0.000065293 -0.000087243 33 1 0.000396726 0.000306475 0.000083790 34 1 -0.000572277 -0.001077184 0.001395154 35 1 -0.000114539 0.000110395 -0.000134253 36 1 -0.000008071 0.000054461 -0.000086807 37 1 0.000025583 -0.000048318 -0.000026897 38 1 0.000007895 -0.000001170 -0.000075508 39 1 -0.000078293 0.000030760 0.000036715 40 1 0.000068457 -0.000097149 0.000048515 41 1 0.000088477 -0.000059647 0.000053709 42 1 -0.000120624 0.000043428 0.000052745 43 1 0.000038899 -0.000004260 -0.000044040 44 1 0.000180931 0.000233525 -0.000005610 45 1 0.000189707 0.000022990 -0.000177354 46 1 -0.000045102 -0.000027166 -0.000019216 47 1 -0.000065667 -0.000060350 -0.000000800 48 1 -0.000023980 0.000037749 0.000065016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492664 RMS 0.000658876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029753 RMS 0.000481832 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-3.23D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2643D-01 Trust test= 5.60D-01 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00252 0.00380 0.00648 Eigenvalues --- 0.00982 0.01106 0.01180 0.01289 0.01404 Eigenvalues --- 0.01592 0.01633 0.01691 0.01707 0.01761 Eigenvalues --- 0.01948 0.02047 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02215 0.02233 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03983 0.04235 Eigenvalues --- 0.04626 0.05045 0.05346 0.05454 0.05575 Eigenvalues --- 0.05856 0.06451 0.07143 0.09673 0.12863 Eigenvalues --- 0.15380 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16472 Eigenvalues --- 0.17310 0.17726 0.18386 0.21986 0.22088 Eigenvalues --- 0.22362 0.22844 0.23372 0.23552 0.23682 Eigenvalues --- 0.23856 0.24488 0.24585 0.24756 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25370 0.26569 0.28293 0.28440 Eigenvalues --- 0.29479 0.30509 0.32043 0.33226 0.34572 Eigenvalues --- 0.34672 0.34700 0.34754 0.34780 0.34944 Eigenvalues --- 0.35359 0.35587 0.35645 0.35650 0.35675 Eigenvalues --- 0.35727 0.35775 0.35950 0.36096 0.36166 Eigenvalues --- 0.36259 0.37235 0.40921 0.41453 0.42169 Eigenvalues --- 0.42717 0.42790 0.43227 0.45155 0.45170 Eigenvalues --- 0.46257 0.46381 0.46432 0.46721 0.46947 Eigenvalues --- 0.47901 0.47938 0.48239 0.48778 0.50498 Eigenvalues --- 0.51022 0.51773 0.53131 0.53604 0.58331 Eigenvalues --- 0.61549 0.64234 1.30360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.88658050D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81257 0.18743 Iteration 1 RMS(Cart)= 0.05230938 RMS(Int)= 0.00064274 Iteration 2 RMS(Cart)= 0.00109930 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31161 -0.00084 0.00030 -0.00292 -0.00262 3.30899 R2 3.26056 0.00009 0.00049 -0.00173 -0.00124 3.25932 R3 2.58529 -0.00008 0.00031 -0.00124 -0.00093 2.58436 R4 2.56522 0.00151 -0.00141 0.00707 0.00566 2.57088 R5 2.67345 0.00080 -0.00101 0.00497 0.00396 2.67741 R6 1.84050 0.00181 -0.00047 0.00406 0.00359 1.84409 R7 2.57181 -0.00090 -0.00057 0.00091 0.00034 2.57215 R8 2.55123 0.00005 0.00106 -0.00381 -0.00274 2.54849 R9 2.74882 0.00083 -0.00108 0.00547 0.00438 2.75321 R10 2.49719 -0.00002 -0.00004 0.00009 0.00005 2.49724 R11 2.57413 -0.00007 -0.00011 0.00032 0.00020 2.57433 R12 2.50019 -0.00048 -0.00129 0.00421 0.00292 2.50311 R13 2.46002 0.00104 -0.00018 0.00180 0.00162 2.46164 R14 2.61572 0.00027 -0.00016 0.00099 0.00083 2.61655 R15 2.18546 0.00021 -0.00024 0.00100 0.00075 2.18621 R16 2.04019 -0.00021 -0.00016 0.00017 0.00001 2.04020 R17 2.03849 -0.00020 0.00009 -0.00070 -0.00061 2.03788 R18 2.95360 0.00017 0.00001 0.00039 0.00040 2.95400 R19 2.05810 -0.00001 0.00037 -0.00138 -0.00100 2.05709 R20 2.05682 -0.00020 0.00018 -0.00103 -0.00085 2.05596 R21 2.97645 0.00145 0.00053 0.00197 0.00249 2.97895 R22 2.89905 -0.00109 -0.00048 -0.00080 -0.00128 2.89777 R23 2.91416 0.00012 0.00003 0.00021 0.00023 2.91439 R24 2.85362 0.00132 0.00011 0.00247 0.00258 2.85620 R25 2.06146 0.00018 0.00030 -0.00073 -0.00043 2.06103 R26 2.06132 -0.00002 -0.00009 0.00029 0.00020 2.06152 R27 2.06296 0.00009 0.00017 -0.00047 -0.00029 2.06267 R28 2.06205 -0.00005 -0.00001 -0.00008 -0.00009 2.06196 R29 2.59057 -0.00034 -0.00004 -0.00037 -0.00042 2.59015 R30 2.03746 -0.00008 -0.00008 0.00013 0.00005 2.03751 R31 2.78402 0.00017 0.00010 -0.00006 0.00005 2.78406 R32 2.69997 0.00003 0.00046 -0.00164 -0.00118 2.69879 R33 2.65449 -0.00006 -0.00039 0.00134 0.00096 2.65544 R34 2.65328 -0.00011 -0.00046 0.00155 0.00108 2.65436 R35 2.61883 0.00019 0.00011 -0.00013 -0.00002 2.61881 R36 2.04644 -0.00005 0.00013 -0.00058 -0.00045 2.04599 R37 2.65335 -0.00022 -0.00039 0.00108 0.00069 2.65404 R38 2.04618 -0.00008 0.00003 -0.00027 -0.00023 2.04594 R39 2.65064 -0.00012 -0.00032 0.00101 0.00068 2.65132 R40 2.62115 0.00023 0.00014 -0.00017 -0.00003 2.62112 R41 2.04645 -0.00009 0.00000 -0.00018 -0.00018 2.04627 R42 2.04416 -0.00004 0.00003 -0.00020 -0.00017 2.04399 R43 2.64359 -0.00029 -0.00015 0.00009 -0.00006 2.64353 R44 2.63807 -0.00018 -0.00008 0.00003 -0.00005 2.63802 R45 2.61681 -0.00030 0.00011 -0.00086 -0.00075 2.61606 R46 2.04134 0.00012 0.00008 -0.00008 0.00000 2.04135 R47 2.61700 -0.00018 0.00015 -0.00078 -0.00064 2.61636 R48 2.63003 0.00030 0.00014 -0.00004 0.00010 2.63013 R49 2.04524 -0.00005 -0.00002 -0.00003 -0.00005 2.04519 R50 2.61645 -0.00000 -0.00002 0.00010 0.00008 2.61652 R51 2.04564 -0.00001 0.00005 -0.00021 -0.00016 2.04548 A1 1.55839 0.00053 -0.00011 0.00172 0.00161 1.56000 A2 1.87563 -0.00021 0.00141 -0.00609 -0.00468 1.87095 A3 1.90330 0.00085 0.00051 0.00037 0.00088 1.90418 A4 2.11224 -0.00057 -0.00137 0.00351 0.00213 2.11438 A5 2.26763 -0.00028 0.00086 -0.00386 -0.00300 2.26463 A6 1.79955 -0.00163 -0.00156 0.00098 -0.00059 1.79896 A7 1.79732 -0.00150 -0.00108 -0.00034 -0.00142 1.79590 A8 1.96596 0.00073 0.00060 0.00015 0.00074 1.96670 A9 1.99739 0.00190 0.00183 -0.00106 0.00077 1.99816 A10 2.12880 -0.00099 -0.00094 0.00041 -0.00053 2.12828 A11 2.15697 -0.00090 -0.00090 0.00063 -0.00026 2.15671 A12 1.92722 0.00038 0.00029 0.00005 0.00034 1.92756 A13 2.14822 0.00028 0.00024 0.00053 0.00077 2.14900 A14 2.20770 -0.00066 -0.00053 -0.00062 -0.00116 2.20655 A15 1.98404 0.00095 0.00047 0.00129 0.00176 1.98580 A16 1.89681 -0.00037 0.00085 -0.00258 -0.00173 1.89508 A17 1.85403 -0.00048 -0.00130 0.00076 -0.00054 1.85349 A18 1.92534 0.00008 -0.00026 0.00378 0.00352 1.92886 A19 1.90988 -0.00042 -0.00039 -0.00167 -0.00206 1.90782 A20 1.89045 0.00018 0.00061 -0.00187 -0.00126 1.88919 A21 1.91798 -0.00075 0.00042 -0.00268 -0.00226 1.91572 A22 1.91731 0.00174 0.00148 0.00526 0.00675 1.92406 A23 1.86887 -0.00066 -0.00145 0.00016 -0.00129 1.86758 A24 1.90039 -0.00016 0.00057 -0.00111 -0.00054 1.89985 A25 1.92336 0.00118 -0.00007 0.00236 0.00229 1.92565 A26 1.93588 -0.00134 -0.00095 -0.00395 -0.00490 1.93098 A27 1.95711 -0.00037 -0.00015 0.00242 0.00224 1.95934 A28 1.92808 0.00203 0.00159 0.00694 0.00852 1.93659 A29 1.88306 -0.00067 -0.00076 -0.00348 -0.00422 1.87884 A30 1.91511 -0.00083 -0.00015 0.00116 0.00098 1.91608 A31 1.89499 0.00035 -0.00010 -0.00365 -0.00375 1.89124 A32 1.88348 -0.00054 -0.00050 -0.00393 -0.00442 1.87906 A33 1.93411 0.00008 -0.00053 0.00238 0.00185 1.93596 A34 1.91943 0.00003 0.00071 -0.00251 -0.00180 1.91763 A35 1.93312 -0.00010 -0.00015 0.00012 -0.00004 1.93308 A36 1.89335 -0.00004 0.00016 -0.00068 -0.00053 1.89282 A37 1.89585 0.00002 -0.00035 0.00141 0.00107 1.89692 A38 1.88682 0.00001 0.00018 -0.00077 -0.00059 1.88623 A39 1.98008 -0.00084 -0.00028 -0.00111 -0.00141 1.97867 A40 2.13250 -0.00035 -0.00065 0.00124 0.00056 2.13306 A41 2.17055 0.00118 0.00091 -0.00026 0.00061 2.17116 A42 1.93018 0.00020 0.00015 -0.00027 -0.00012 1.93006 A43 2.10348 -0.00016 0.00025 -0.00138 -0.00112 2.10236 A44 2.24928 -0.00004 -0.00042 0.00164 0.00123 2.25051 A45 1.99010 -0.00062 -0.00036 -0.00047 -0.00083 1.98927 A46 2.08877 0.00048 0.00010 0.00099 0.00109 2.08986 A47 2.20421 0.00014 0.00025 -0.00051 -0.00026 2.20395 A48 2.11524 -0.00010 0.00029 -0.00135 -0.00106 2.11418 A49 2.09678 0.00027 0.00007 0.00050 0.00057 2.09735 A50 2.07116 -0.00017 -0.00036 0.00085 0.00049 2.07165 A51 2.11048 0.00009 0.00018 -0.00039 -0.00021 2.11027 A52 2.09887 -0.00005 -0.00039 0.00126 0.00087 2.09975 A53 2.07371 -0.00004 0.00019 -0.00083 -0.00064 2.07307 A54 2.09219 0.00003 0.00043 -0.00149 -0.00106 2.09113 A55 2.09792 -0.00002 0.00041 -0.00157 -0.00115 2.09677 A56 2.09303 -0.00001 -0.00084 0.00306 0.00222 2.09525 A57 2.09565 0.00010 0.00031 -0.00083 -0.00052 2.09513 A58 2.09758 -0.00005 0.00054 -0.00211 -0.00157 2.09601 A59 2.08995 -0.00005 -0.00085 0.00294 0.00209 2.09204 A60 2.09266 0.00001 0.00062 -0.00224 -0.00162 2.09104 A61 2.09280 -0.00001 -0.00080 0.00292 0.00212 2.09491 A62 2.09773 -0.00000 0.00019 -0.00068 -0.00050 2.09723 A63 2.10987 0.00009 -0.00002 0.00035 0.00033 2.11020 A64 2.08434 0.00007 -0.00046 0.00202 0.00157 2.08591 A65 2.08895 -0.00016 0.00048 -0.00238 -0.00190 2.08705 A66 2.10112 -0.00022 -0.00048 0.00123 0.00073 2.10185 A67 2.14899 -0.00012 0.00002 -0.00034 -0.00033 2.14866 A68 2.03302 0.00034 0.00046 -0.00080 -0.00035 2.03267 A69 2.09448 -0.00024 -0.00000 -0.00082 -0.00082 2.09366 A70 2.08926 0.00012 -0.00035 0.00169 0.00134 2.09060 A71 2.09945 0.00012 0.00035 -0.00087 -0.00052 2.09893 A72 2.06687 -0.00025 0.00044 -0.00229 -0.00185 2.06503 A73 2.07195 -0.00005 -0.00000 -0.00012 -0.00012 2.07182 A74 2.14436 0.00029 -0.00044 0.00241 0.00197 2.14633 A75 2.05715 -0.00017 0.00037 -0.00176 -0.00139 2.05576 A76 2.10483 0.00021 -0.00069 0.00327 0.00258 2.10741 A77 2.12121 -0.00005 0.00032 -0.00151 -0.00120 2.12001 A78 2.08030 -0.00005 -0.00005 0.00015 0.00010 2.08040 A79 2.11807 -0.00003 0.00043 -0.00182 -0.00139 2.11668 A80 2.08481 0.00009 -0.00038 0.00167 0.00129 2.08610 A81 2.08319 -0.00013 0.00022 -0.00118 -0.00097 2.08222 A82 2.04294 0.00030 0.00012 0.00036 0.00048 2.04342 A83 2.15705 -0.00017 -0.00034 0.00082 0.00048 2.15753 A84 3.14422 -0.00030 -0.00083 -0.00898 -0.00980 3.13442 A85 3.13926 0.00024 0.00099 0.00599 0.00698 3.14624 D1 -0.00364 0.00014 0.00037 0.00626 0.00663 0.00299 D2 3.12687 -0.00017 -0.00112 -0.00646 -0.00758 3.11929 D3 0.00883 -0.00009 -0.00017 -0.00426 -0.00444 0.00439 D4 -3.11101 -0.00004 0.00041 -0.00431 -0.00390 -3.11492 D5 1.26887 0.00016 -0.00850 0.04352 0.03502 1.30389 D6 -0.82161 -0.00025 -0.01039 0.04328 0.03289 -0.78871 D7 -2.92531 0.00077 -0.00921 0.04495 0.03574 -2.88956 D8 -0.00178 -0.00006 0.00002 -0.00222 -0.00220 -0.00398 D9 3.13487 0.00004 -0.00016 0.00232 0.00218 3.13705 D10 0.00208 -0.00001 -0.00032 0.00138 0.00106 0.00314 D11 -3.13120 0.00010 -0.00076 0.00615 0.00539 -3.12581 D12 -3.13399 -0.00011 -0.00011 -0.00373 -0.00383 -3.13783 D13 0.01592 0.00000 -0.00055 0.00104 0.00050 0.01642 D14 -1.65261 0.00033 -0.00062 0.01187 0.01125 -1.64137 D15 2.47933 -0.00017 -0.00126 0.00803 0.00677 2.48610 D16 0.44861 0.00005 -0.00171 0.01108 0.00937 0.45797 D17 1.48289 0.00044 -0.00085 0.01749 0.01664 1.49953 D18 -0.66836 -0.00005 -0.00149 0.01365 0.01217 -0.65619 D19 -2.69908 0.00017 -0.00194 0.01670 0.01476 -2.68431 D20 0.00096 0.00011 0.00029 0.00241 0.00270 0.00366 D21 3.13644 0.00001 0.00008 0.00017 0.00026 3.13669 D22 0.00024 -0.00012 -0.00048 -0.00163 -0.00210 -0.00187 D23 -3.13512 -0.00002 -0.00027 0.00065 0.00038 -3.13474 D24 -0.00139 0.00008 0.00046 0.00008 0.00055 -0.00084 D25 3.13154 -0.00004 0.00092 -0.00488 -0.00395 3.12759 D26 -0.00263 -0.00014 -0.00046 -0.00645 -0.00691 -0.00954 D27 -3.13286 0.00019 0.00109 0.00658 0.00766 -3.12519 D28 0.00979 0.00007 0.00033 0.00309 0.00342 0.01321 D29 3.13643 0.00006 -0.00004 0.00358 0.00354 3.13998 D30 0.96017 -0.00102 -0.01182 -0.00014 -0.01196 0.94820 D31 3.06092 0.00055 -0.00940 0.00399 -0.00541 3.05551 D32 -1.09531 -0.00047 -0.01026 -0.00013 -0.01039 -1.10570 D33 3.09574 -0.00075 -0.01056 0.00026 -0.01030 3.08544 D34 -1.08670 0.00082 -0.00813 0.00439 -0.00375 -1.09044 D35 1.04026 -0.00020 -0.00899 0.00027 -0.00872 1.03154 D36 -1.10928 -0.00073 -0.01021 -0.00077 -0.01098 -1.12026 D37 0.99147 0.00084 -0.00779 0.00336 -0.00443 0.98705 D38 3.11843 -0.00019 -0.00865 -0.00076 -0.00940 3.10902 D39 -1.08389 0.00021 0.00351 0.01830 0.02180 -1.06209 D40 1.05829 0.00034 0.00437 0.02652 0.03090 1.08920 D41 3.11334 0.00044 0.00422 0.02361 0.02783 3.14117 D42 3.09813 0.00017 0.00173 0.01907 0.02080 3.11892 D43 -1.04287 0.00030 0.00260 0.02729 0.02989 -1.01298 D44 1.01217 0.00040 0.00244 0.02439 0.02682 1.03899 D45 0.97878 -0.00034 0.00206 0.01936 0.02141 1.00019 D46 3.12097 -0.00021 0.00292 0.02758 0.03051 -3.13171 D47 -1.10717 -0.00011 0.00276 0.02468 0.02744 -1.07974 D48 -0.00240 0.00026 -0.00350 -0.04606 -0.04956 -0.05196 D49 -3.13232 0.00007 -0.00307 -0.05656 -0.05963 3.09123 D50 2.08315 -0.00037 -0.00390 -0.04787 -0.05177 2.03138 D51 -1.04677 -0.00056 -0.00347 -0.05837 -0.06184 -1.10861 D52 -2.09424 -0.00068 -0.00386 -0.05028 -0.05414 -2.14838 D53 1.05902 -0.00086 -0.00343 -0.06079 -0.06422 0.99481 D54 1.02711 0.00086 -0.00081 0.01176 0.01095 1.03806 D55 3.12038 0.00087 -0.00050 0.01080 0.01030 3.13068 D56 -1.07829 0.00085 0.00008 0.00831 0.00840 -1.06989 D57 -1.12240 -0.00089 -0.00264 0.00034 -0.00230 -1.12469 D58 0.97087 -0.00087 -0.00233 -0.00062 -0.00294 0.96793 D59 3.05539 -0.00090 -0.00175 -0.00310 -0.00485 3.05054 D60 3.10607 0.00003 -0.00190 0.00654 0.00464 3.11070 D61 -1.08385 0.00004 -0.00159 0.00558 0.00399 -1.07986 D62 1.00067 0.00001 -0.00101 0.00310 0.00208 1.00275 D63 2.34627 -0.00004 -0.00477 0.01085 0.00608 2.35235 D64 -0.80765 -0.00040 -0.00644 -0.00329 -0.00974 -0.81739 D65 -1.77040 0.00030 -0.00396 0.01949 0.01553 -1.75487 D66 1.35887 -0.00006 -0.00564 0.00534 -0.00029 1.35858 D67 0.29148 -0.00005 -0.00445 0.01348 0.00903 0.30052 D68 -2.86243 -0.00042 -0.00613 -0.00067 -0.00679 -2.86922 D69 -0.01232 0.00004 -0.00004 0.00171 0.00167 -0.01065 D70 -3.13779 0.00005 0.00036 0.00116 0.00152 -3.13628 D71 3.10521 -0.00001 -0.00067 0.00171 0.00103 3.10624 D72 -0.02027 0.00000 -0.00028 0.00116 0.00088 -0.01939 D73 2.85046 0.00006 -0.00109 0.00699 0.00590 2.85636 D74 -0.29433 0.00005 -0.00123 0.00735 0.00612 -0.28821 D75 -0.30808 0.00003 -0.00150 0.00755 0.00604 -0.30204 D76 2.83032 0.00003 -0.00164 0.00791 0.00626 2.83658 D77 3.12632 0.00002 -0.00028 0.00160 0.00133 3.12764 D78 -0.03246 0.00002 -0.00100 0.00420 0.00321 -0.02926 D79 -0.01213 0.00002 -0.00014 0.00125 0.00111 -0.01102 D80 3.11228 0.00002 -0.00086 0.00385 0.00299 3.11527 D81 -3.12864 -0.00001 0.00039 -0.00183 -0.00144 -3.13008 D82 0.00554 -0.00003 0.00053 -0.00279 -0.00226 0.00328 D83 0.00984 -0.00002 0.00025 -0.00148 -0.00123 0.00861 D84 -3.13916 -0.00003 0.00039 -0.00244 -0.00205 -3.14121 D85 0.00629 -0.00001 -0.00012 0.00017 0.00005 0.00634 D86 3.13853 -0.00001 -0.00033 0.00086 0.00053 3.13906 D87 -3.11836 -0.00001 0.00060 -0.00241 -0.00181 -3.12017 D88 0.01388 -0.00001 0.00038 -0.00172 -0.00134 0.01254 D89 3.14130 -0.00002 0.00016 -0.00133 -0.00118 3.14012 D90 0.00203 -0.00001 0.00027 -0.00139 -0.00112 0.00091 D91 0.00903 -0.00002 0.00036 -0.00199 -0.00163 0.00740 D92 -3.13024 -0.00001 0.00047 -0.00205 -0.00158 -3.13181 D93 3.13964 0.00003 -0.00005 0.00110 0.00106 3.14070 D94 0.00079 0.00002 -0.00035 0.00202 0.00166 0.00245 D95 -0.00428 0.00002 -0.00016 0.00116 0.00100 -0.00328 D96 3.14005 0.00001 -0.00047 0.00208 0.00161 -3.14152 D97 -0.00175 -0.00000 -0.00010 0.00028 0.00018 -0.00157 D98 -3.13591 0.00001 -0.00024 0.00123 0.00099 -3.13493 D99 3.13709 0.00000 0.00021 -0.00063 -0.00042 3.13667 D100 0.00293 0.00002 0.00007 0.00032 0.00038 0.00331 D101 -3.13218 -0.00004 0.00022 -0.00359 -0.00337 -3.13556 D102 0.00964 -0.00010 -0.00063 -0.00262 -0.00325 0.00639 D103 -0.00151 0.00013 -0.00018 0.00624 0.00605 0.00454 D104 3.14031 0.00007 -0.00103 0.00721 0.00618 -3.13670 D105 -0.00810 -0.00012 -0.00047 -0.00006 -0.00053 -0.00863 D106 3.13199 0.00008 -0.00033 0.00521 0.00487 3.13686 D107 -3.13845 -0.00030 -0.00005 -0.01019 -0.01024 3.13450 D108 0.00164 -0.00010 0.00009 -0.00493 -0.00484 -0.00319 D109 -3.14149 -0.00006 0.00028 -0.00317 -0.00289 3.13881 D110 0.00070 -0.00008 0.00019 -0.00364 -0.00345 -0.00275 D111 -0.00013 0.00001 0.00113 -0.00415 -0.00302 -0.00314 D112 -3.14113 -0.00001 0.00105 -0.00462 -0.00357 3.13849 D113 -3.14087 -0.00004 -0.00018 -0.00123 -0.00142 3.14090 D114 0.00007 0.00001 -0.00029 0.00141 0.00112 0.00119 D115 0.00012 -0.00002 -0.00010 -0.00076 -0.00086 -0.00073 D116 3.14107 0.00003 -0.00021 0.00188 0.00168 -3.14044 D117 -0.00005 0.00006 -0.00000 0.00221 0.00221 0.00216 D118 -3.14108 0.00009 0.00009 0.00313 0.00321 -3.13787 D119 -3.14099 0.00000 0.00011 -0.00046 -0.00034 -3.14133 D120 0.00116 0.00003 0.00020 0.00046 0.00066 0.00182 D121 3.13925 0.00020 0.00014 0.00585 0.00599 -3.13795 D122 -0.00088 0.00000 -0.00000 0.00071 0.00070 -0.00017 D123 -0.00289 0.00016 0.00005 0.00495 0.00501 0.00211 D124 3.14017 -0.00003 -0.00009 -0.00019 -0.00028 3.13989 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.281186 0.001800 NO RMS Displacement 0.052285 0.001200 NO Predicted change in Energy=-2.009106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.951684 8.000392 6.708895 2 9 0 -2.047184 10.736933 2.752298 3 9 0 2.404360 9.436114 -0.091798 4 8 0 1.123958 8.414160 4.429416 5 7 0 1.144711 11.237462 5.082027 6 7 0 2.152182 11.032708 5.974066 7 7 0 2.686815 12.712128 4.564057 8 7 0 -0.475866 7.366377 6.506695 9 7 0 3.709597 4.136476 12.026485 10 6 0 3.050949 11.935360 5.622279 11 6 0 1.486667 12.245322 4.253769 12 6 0 -0.066969 10.429135 5.115176 13 6 0 -0.027161 9.194191 4.157633 14 6 0 -1.331465 8.336669 4.377756 15 6 0 -1.388512 7.109908 3.444868 16 6 0 -1.448736 7.890678 5.817125 17 6 0 -2.170854 7.294423 8.075168 18 6 0 -0.856110 7.027566 7.794248 19 6 0 2.946368 4.628740 11.309853 20 6 0 0.124936 6.419652 8.709941 21 6 0 -0.105133 6.374580 10.095447 22 6 0 0.813295 5.786967 10.950831 23 6 0 1.995685 5.233896 10.432601 24 6 0 2.241969 5.279792 9.052132 25 6 0 1.314102 5.868005 8.205411 26 6 0 0.077217 9.654422 2.698624 27 6 0 1.204497 9.335605 1.934099 28 6 0 1.291777 9.762193 0.619999 29 6 0 0.299789 10.503522 0.000900 30 6 0 -0.830420 10.825638 0.746546 31 6 0 -0.916093 10.400049 2.061334 32 1 0 3.989009 12.041672 6.146055 33 1 0 0.843505 12.605191 3.466507 34 1 0 0.956466 7.932877 5.261639 35 1 0 -2.187977 8.975233 4.158353 36 1 0 -2.722801 7.102263 8.981230 37 1 0 -1.001496 6.813588 10.515005 38 1 0 0.624432 5.761274 12.016588 39 1 0 3.152685 4.854137 8.649701 40 1 0 1.504842 5.895835 7.141092 41 1 0 2.003959 8.756427 2.372640 42 1 0 0.405190 10.817401 -1.029475 43 1 0 -1.641642 11.399874 0.317817 44 1 0 -0.916436 11.067642 4.879181 45 1 0 -0.174298 10.085115 6.141728 46 1 0 -0.530622 6.456112 3.608134 47 1 0 -2.299066 6.539552 3.637203 48 1 0 -1.397798 7.419754 2.398682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895042 0.000000 3 F 8.774846 5.440336 0.000000 4 O 4.688079 4.273657 4.808866 0.000000 5 N 5.468617 3.983260 5.621391 2.897822 0.000000 6 N 5.982003 5.301127 6.277533 3.209359 1.361123 7 N 7.654636 5.440093 5.699916 4.575279 2.195681 8 N 2.563696 5.284429 7.491303 2.823540 4.431845 9 N 9.358380 12.756061 13.290695 9.093929 10.258076 10 C 7.259222 5.971932 6.270166 4.187489 2.100638 11 C 6.614078 4.125258 5.255260 3.852300 1.348602 12 C 4.093936 3.098255 5.848601 2.438996 1.456935 13 C 4.060410 2.904395 4.901886 1.416824 2.530365 14 C 2.858741 2.985906 5.928075 2.457189 3.878407 15 C 3.726975 3.750841 5.683759 2.997152 5.112164 16 C 1.751040 4.225218 7.221502 2.969600 4.297359 17 C 1.724758 6.340277 9.603059 5.039951 5.958139 18 C 2.552609 6.371759 8.866876 4.143116 5.392833 19 C 8.205113 11.639473 12.385566 8.061699 9.257807 20 C 3.996063 7.671410 9.579427 4.826904 6.116616 21 C 4.713263 8.759196 10.929341 6.146093 7.095358 22 C 6.088378 9.995021 11.738288 7.037578 8.016271 23 C 6.782031 10.276929 11.339692 6.849249 8.086755 24 C 6.313989 9.373640 10.045538 5.695938 7.242896 25 C 4.998357 8.046188 9.097457 4.558201 6.214120 26 C 5.290777 2.384908 3.640015 2.372669 3.053878 27 C 6.469568 3.634088 2.356699 2.661232 3.678327 28 C 7.627945 4.079887 1.360450 4.044381 4.701887 29 C 7.863519 3.623942 2.361604 4.965525 5.202924 30 C 6.930467 2.347642 3.619033 4.816467 4.781959 31 C 5.612647 1.367585 4.073151 3.703158 3.751368 32 H 8.051208 7.046670 6.943404 4.930944 3.141487 33 H 6.791223 3.515191 5.014066 4.309361 2.138062 34 H 4.168063 4.814711 5.745903 0.975849 3.314813 35 H 2.835282 2.258407 6.274214 3.370044 4.132513 36 H 2.454085 7.243402 10.679629 6.102265 6.874686 37 H 4.438267 8.760463 11.444726 6.641820 7.327627 38 H 6.780403 10.849967 12.778326 8.053106 8.851411 39 H 7.136453 9.819638 9.897894 5.882202 7.583344 40 H 4.947381 7.437381 8.102925 3.720244 5.736063 41 H 6.628203 4.525295 2.587615 2.263156 3.772880 42 H 8.893060 4.508040 2.604587 6.007636 6.170397 43 H 7.356532 2.555515 4.516002 5.785178 5.521580 44 H 4.110731 2.431377 6.196790 3.377346 2.078054 45 H 3.518753 3.926933 6.776985 2.722053 2.047108 46 H 4.226234 4.621454 5.584266 2.691857 5.276401 47 H 3.463416 4.297035 6.664663 3.982317 6.001456 48 H 4.618402 3.398591 4.972384 3.387032 5.314094 6 7 8 9 10 6 N 0.000000 7 N 2.257080 0.000000 8 N 4.542281 6.507953 0.000000 9 N 9.306735 11.413839 7.643195 0.000000 10 C 1.321483 1.362276 5.839197 10.112875 0.000000 11 C 2.207434 1.324591 5.721129 11.450323 2.101398 12 C 2.454919 3.619270 3.388807 10.080982 3.499612 13 C 3.380697 4.461695 3.010039 10.072867 4.374238 14 C 4.685363 5.943561 2.491164 10.077548 5.805598 15 C 5.858475 7.017531 3.205228 10.415189 6.909047 16 C 4.781589 6.474514 1.302642 8.902729 6.053477 17 C 6.089174 8.079379 2.310469 7.756625 7.404201 18 C 5.329544 7.436443 1.384619 6.864103 6.638448 19 C 8.373300 10.531586 6.502051 1.156894 9.259921 20 C 5.733674 7.959072 2.472154 5.390932 6.965504 21 C 6.616601 8.863169 3.741690 4.825990 7.803355 22 C 7.353815 9.605145 4.889460 3.502815 8.438204 23 C 7.316369 9.531077 5.105759 2.585012 8.316394 24 C 6.525227 8.693694 4.268455 3.508258 7.530931 25 C 5.688184 7.873107 2.886995 4.830858 6.819238 26 C 4.115055 4.431638 4.476880 11.430262 4.753265 27 C 4.483258 4.529333 5.254533 11.625950 4.875529 28 C 5.569609 5.118969 6.596794 12.946137 5.730633 29 C 6.276155 5.603413 7.264206 14.027856 6.420198 30 C 6.022106 5.522968 6.728411 13.877811 6.330030 31 C 5.012389 4.958858 5.399834 12.646485 5.547516 32 H 2.102742 2.155908 6.474840 9.856452 1.079630 33 H 3.236231 2.147985 6.199085 12.377674 3.157346 34 H 3.397976 5.130494 1.980571 8.231374 4.531754 35 H 5.134881 6.155694 3.321815 10.959126 6.192881 36 H 6.946718 8.958010 3.352879 7.710071 8.244851 37 H 6.954623 9.154791 4.080246 5.625469 8.160492 38 H 8.162972 10.397501 5.843452 3.486876 9.213822 39 H 6.806965 8.868909 4.906139 3.496835 7.701906 40 H 5.307397 7.382413 2.547186 5.641219 6.416627 41 H 4.263062 4.573420 5.017188 10.837428 4.664971 42 H 7.221353 6.331146 8.335448 15.033694 7.245392 43 H 6.820636 6.203879 7.478660 14.781259 7.102428 44 H 3.258283 3.973292 4.067219 10.978396 4.128592 45 H 2.517648 4.192398 2.759653 9.225037 3.754391 46 H 5.808641 7.099537 3.038625 9.707152 6.848839 47 H 6.742625 7.988664 3.498811 10.595227 7.853530 48 H 6.199934 7.027243 4.210533 11.382442 7.111514 11 12 13 14 15 11 C 0.000000 12 C 2.540540 0.000000 13 C 3.407392 1.563189 0.000000 14 C 4.820250 2.553655 1.576390 0.000000 15 C 5.940830 3.943815 2.589507 1.542231 0.000000 16 C 5.479379 2.974185 2.544393 1.511438 2.498166 17 C 7.245133 4.797322 4.853001 3.932138 4.699551 18 C 6.726706 4.401232 4.313512 3.689462 4.382618 19 C 10.484816 9.005488 8.991077 8.950003 9.316940 20 C 7.459907 5.388424 5.333358 4.956197 5.521592 21 C 8.433542 6.422147 6.573729 6.168117 6.813074 22 C 9.328152 7.508626 7.646115 7.369281 7.933323 23 C 9.359336 7.714925 7.690973 7.573525 7.987530 24 C 8.491959 6.880883 6.665402 6.630514 6.926120 25 C 7.504360 5.679861 5.408050 5.267283 5.613307 26 C 3.334335 2.541790 1.533433 2.557409 3.029817 27 C 3.731882 3.596065 2.545797 3.660660 3.736288 28 C 4.405474 4.743166 3.817994 4.799401 4.711523 29 C 4.746519 5.127949 4.370317 5.149088 5.121317 30 C 4.436779 4.452527 3.865535 4.430766 4.625911 31 C 3.739661 3.169828 2.576580 3.129837 3.600330 32 H 3.143873 4.484858 5.309575 6.720221 7.780517 33 H 1.078399 2.877897 3.587567 4.876592 5.931316 34 H 4.460280 2.701884 1.943519 2.485745 3.078451 35 H 4.919918 2.743723 2.171882 1.090649 2.151196 36 H 8.155953 5.750469 5.908445 4.965033 5.694883 37 H 8.654349 6.565339 6.858044 6.332020 7.086919 38 H 10.151241 8.360410 8.600737 8.295177 8.907590 39 H 8.759535 7.344361 7.009006 7.105290 7.266448 40 H 6.975166 5.208237 4.703957 4.651702 4.848458 41 H 3.997327 3.822067 2.739212 3.914298 3.920402 42 H 5.578640 6.174984 5.452324 6.197431 6.081334 43 H 5.098316 5.141652 4.713362 5.095345 5.314728 44 H 2.748268 1.088567 2.195737 2.807470 4.236009 45 H 3.315069 1.087970 2.179915 2.740018 4.195144 46 H 6.164515 4.274466 2.837692 2.184070 1.090908 47 H 6.875154 4.721813 3.532635 2.171244 1.091516 48 H 5.920101 4.266945 2.849769 2.182170 1.091144 16 17 18 19 20 16 C 0.000000 17 C 2.444531 0.000000 18 C 2.237227 1.370650 0.000000 19 C 7.754176 6.614758 5.707248 0.000000 20 C 3.606764 2.537482 1.473263 4.234074 0.000000 21 C 4.733694 3.032300 2.507164 3.719463 1.405201 22 C 5.991438 4.409876 3.780214 2.453648 2.428110 23 C 6.342330 5.211843 4.279123 1.428140 2.805936 24 C 5.559074 4.948354 3.772940 2.453029 2.428622 25 C 4.174733 3.767831 2.494686 3.719897 1.404629 26 C 3.894146 6.287340 5.808344 10.375104 6.826562 27 C 4.919893 7.298777 6.626801 10.634541 7.455218 28 C 6.166287 8.582496 7.972543 11.973428 8.830700 29 C 6.611563 9.033061 8.611309 13.015754 9.620601 30 C 5.891271 8.244691 8.006004 12.815971 9.151015 31 C 4.548254 6.883715 6.651582 11.565540 7.818650 32 H 6.848943 8.012600 7.164703 9.094145 7.287776 33 H 5.745120 7.650515 7.261400 11.382613 8.140690 34 H 2.468875 4.254844 3.243320 7.173417 3.856433 35 H 2.115245 4.262259 4.334398 9.818220 5.709423 36 H 3.500914 1.078202 2.213378 6.609105 2.940945 37 H 4.840477 2.747982 2.733028 4.581591 2.163860 38 H 6.875008 5.069415 4.650125 2.678338 3.408354 39 H 6.198157 5.884314 4.639615 2.677644 3.409066 40 H 3.802093 4.042189 2.698430 4.589346 2.154023 41 H 4.953291 7.217017 6.368892 9.889373 7.010893 42 H 7.673245 10.096628 9.685650 14.036244 10.689947 43 H 6.526412 8.792684 8.696618 13.701203 9.917215 44 H 3.355023 5.101478 4.982315 9.886063 6.112527 45 H 2.558342 3.938577 3.541793 8.137574 4.485630 46 H 2.789365 4.831927 4.237459 8.645532 5.143883 47 H 2.701974 4.503532 4.427336 9.488695 5.623418 48 H 3.451104 5.730255 5.436853 10.299054 6.568936 21 22 23 24 25 21 C 0.000000 22 C 1.385815 0.000000 23 C 2.414181 1.404456 0.000000 24 C 2.792124 2.429690 1.403017 0.000000 25 C 2.417248 2.791901 2.413924 1.387036 0.000000 26 C 8.093430 9.143191 9.112408 8.011904 6.796436 27 C 8.780114 9.697801 9.469665 8.257867 7.166981 28 C 10.159301 11.079596 10.829964 9.596648 8.526645 29 C 10.913844 11.933590 11.809547 10.629403 9.477913 30 C 10.379783 11.498584 11.535775 10.448863 9.209330 31 C 9.022695 10.163389 10.258933 9.222887 7.953796 32 H 8.029672 8.502492 8.288163 7.564420 7.036351 33 H 9.146763 10.124435 10.207349 9.317530 8.250354 34 H 5.188543 6.082132 5.924806 4.802001 3.613501 35 H 6.808136 8.081487 8.418243 7.565036 6.188546 36 H 2.936526 4.255973 5.278388 5.289174 4.292071 37 H 1.082693 2.130109 3.388999 3.874609 3.404460 38 H 2.144574 1.082667 2.160435 3.411195 3.874547 39 H 3.874959 3.411468 2.159073 1.082837 2.146091 40 H 3.398445 3.873526 3.393099 2.138911 1.081633 41 H 8.352437 9.155366 8.796094 7.533873 6.545234 42 H 11.990120 12.999983 12.848518 11.648076 10.516928 43 H 11.100292 12.271611 12.391864 11.350158 10.077308 44 H 7.063460 8.230579 8.564667 7.803092 6.563180 45 H 5.422614 6.525097 6.830428 6.115548 4.925256 46 H 6.501763 7.494603 7.378984 6.221584 4.988370 47 H 6.822717 7.983879 8.144142 7.178401 5.862975 48 H 7.874234 8.982995 8.990972 7.880086 6.593970 26 27 28 29 30 26 C 0.000000 27 C 1.398893 0.000000 28 C 2.409866 1.384360 0.000000 29 C 2.836939 2.433060 1.384518 0.000000 30 C 2.450746 2.787716 2.377109 1.391805 0.000000 31 C 1.395981 2.376158 2.712747 2.394674 1.384605 32 H 5.734620 5.728602 6.558078 7.330701 7.338960 33 H 3.143865 3.628882 4.047987 4.089386 3.656094 34 H 3.210272 3.619626 5.000365 5.891928 5.652176 35 H 2.779066 4.072598 5.024733 5.080262 4.111859 36 H 7.336536 8.370994 9.648951 10.067321 9.233344 37 H 8.386285 9.211890 10.576602 11.218527 10.561657 38 H 10.113383 10.713026 12.096899 12.921729 12.440990 39 H 8.241151 8.305318 9.593128 10.717104 10.676320 40 H 5.991712 6.247800 7.584113 8.582848 8.405154 41 H 2.150580 1.080234 2.142550 3.403188 3.867753 42 H 3.919032 3.408428 2.149481 1.082268 2.163574 43 H 3.416039 3.869635 3.373168 2.161721 1.082422 44 H 2.781972 4.021420 4.972025 5.059157 4.140608 45 H 3.479041 4.490766 5.722163 6.173297 5.485149 46 H 3.380216 3.755597 4.814588 5.484819 5.231760 47 H 4.028655 4.795146 5.690614 5.974094 5.374323 48 H 2.694323 3.264700 3.985542 4.259200 3.827729 31 32 33 34 35 31 C 0.000000 32 H 6.590895 0.000000 33 H 3.151722 4.170339 0.000000 34 H 4.453692 5.182732 5.006574 0.000000 35 H 2.836420 7.176989 4.779658 3.491600 0.000000 36 H 7.875567 8.802521 8.568134 5.297385 5.201365 37 H 9.183384 8.445456 9.307417 5.717016 6.818172 38 H 11.090471 9.231844 10.954044 7.103200 8.943771 39 H 9.524635 7.656915 9.606074 5.077497 8.104216 40 H 7.207830 6.703170 7.678242 2.825349 5.658298 41 H 3.365279 5.382557 4.166075 3.181476 4.561685 42 H 3.387193 8.113620 4.858207 6.942803 6.085365 43 H 2.136802 8.129238 4.188437 6.573554 4.574613 44 H 2.895850 5.159176 2.730769 3.671620 2.552369 45 H 4.159214 4.600137 3.813595 2.585598 3.036531 46 H 4.253918 7.620144 6.302337 2.669522 3.065214 47 H 4.393110 8.723964 6.833511 3.895977 2.493287 48 H 3.037763 8.026371 5.749126 3.741976 2.477971 36 37 38 39 40 36 H 0.000000 37 H 2.323507 0.000000 38 H 4.713345 2.450666 0.000000 39 H 6.299628 4.957421 4.307074 0.000000 40 H 4.765977 4.302010 4.956177 2.465040 0.000000 41 H 8.291681 8.894126 10.192143 7.479902 5.583031 42 H 11.126581 12.299769 13.993294 11.695970 9.601522 43 H 9.731038 11.199395 13.182950 11.629813 9.314070 44 H 5.984479 7.061637 9.026317 8.329598 6.142183 45 H 4.843041 5.523830 7.338090 6.687442 4.622587 46 H 5.838949 6.932127 8.515813 6.445966 4.115680 47 H 5.390252 7.004494 8.908796 7.595218 5.211653 48 H 6.722081 8.148570 9.967151 8.146443 5.765250 41 42 43 44 45 41 H 0.000000 42 H 4.286965 0.000000 43 H 4.949799 2.518728 0.000000 44 H 4.489228 6.059830 4.630589 0.000000 45 H 4.551509 7.231750 6.148141 1.763562 0.000000 46 H 3.638955 6.434594 6.041633 4.799023 4.440240 47 H 5.002966 6.884104 5.922268 4.894668 4.833043 48 H 3.655041 5.152382 4.497867 4.437530 4.755155 46 47 48 46 H 0.000000 47 H 1.770649 0.000000 48 H 1.772956 1.766628 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2275371 0.0709652 0.0645522 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.3026497833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= 0.025232 0.005407 -0.008047 Rot= 1.000000 -0.000165 0.000519 -0.000494 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2279 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3609 3424. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82245698 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017050 0.000513378 -0.000212284 2 9 0.000237226 0.001060954 0.000031778 3 9 -0.000289113 0.000053079 0.000121571 4 8 -0.000497560 -0.000501038 0.000873226 5 7 0.000974541 -0.000100201 0.000840448 6 7 -0.000309585 -0.001542545 0.001041110 7 7 -0.000207555 0.000620329 -0.000747557 8 7 0.000018726 -0.000064777 -0.000531319 9 7 -0.000190035 0.000319947 -0.000588357 10 6 -0.002378985 0.000066265 -0.001388838 11 6 0.001130006 0.000507572 0.000471712 12 6 0.001047905 -0.000056221 -0.000408103 13 6 -0.001065425 -0.000174088 -0.000059369 14 6 0.000104126 0.000243420 0.000566053 15 6 0.000089878 -0.000021404 0.000170781 16 6 -0.000203182 -0.000674624 -0.000041105 17 6 -0.000059313 -0.000088611 -0.000186226 18 6 0.000570890 -0.000167112 -0.000085087 19 6 0.000285021 -0.000580500 0.001173967 20 6 0.000262803 -0.000063143 -0.000026800 21 6 0.000248707 -0.000234029 -0.000575688 22 6 0.000379792 -0.000098812 -0.000517891 23 6 0.000182984 0.000041260 -0.000190071 24 6 -0.000564157 0.000187758 0.000505299 25 6 -0.000543629 0.000279837 0.000161885 26 6 -0.000305485 -0.000794080 -0.000213465 27 6 0.000225605 0.000174127 0.000278579 28 6 0.000092907 0.000101310 -0.000022045 29 6 0.000415329 -0.000208186 -0.000223511 30 6 -0.000081762 0.000031900 0.000235955 31 6 -0.000053204 0.000183809 0.000030176 32 1 -0.000167791 -0.000072349 -0.000092023 33 1 0.000117218 0.000132110 -0.000263334 34 1 0.000461437 0.000852445 0.000002133 35 1 0.000235005 -0.000266884 0.000249100 36 1 0.000050878 0.000005596 -0.000083175 37 1 -0.000080463 0.000109641 -0.000060622 38 1 0.000236136 -0.000098239 0.000020507 39 1 0.000014739 0.000010891 0.000205909 40 1 -0.000133199 0.000102205 -0.000025683 41 1 0.000044191 -0.000098444 0.000064950 42 1 0.000065754 -0.000037498 0.000074021 43 1 -0.000085716 -0.000003194 0.000061040 44 1 -0.000458657 0.000465252 -0.000575403 45 1 0.000203407 0.000029258 0.000078848 46 1 -0.000051067 0.000009145 -0.000118526 47 1 -0.000123887 -0.000148929 -0.000021101 48 1 0.000137509 -0.000006578 -0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378985 RMS 0.000459850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001903058 RMS 0.000444998 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= 7.83D-05 DEPred=-2.01D-04 R=-3.90D-01 Trust test=-3.90D-01 RLast= 1.83D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00258 0.00558 0.00696 Eigenvalues --- 0.00962 0.01094 0.01173 0.01326 0.01503 Eigenvalues --- 0.01595 0.01638 0.01693 0.01761 0.01787 Eigenvalues --- 0.01952 0.02044 0.02057 0.02116 0.02122 Eigenvalues --- 0.02144 0.02152 0.02156 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02199 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02319 0.02417 Eigenvalues --- 0.02471 0.02513 0.02554 0.03982 0.04368 Eigenvalues --- 0.04708 0.05303 0.05363 0.05428 0.05584 Eigenvalues --- 0.05856 0.06426 0.07188 0.09671 0.12694 Eigenvalues --- 0.14805 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16734 Eigenvalues --- 0.17336 0.17821 0.19280 0.21840 0.22043 Eigenvalues --- 0.22237 0.22573 0.23196 0.23537 0.23706 Eigenvalues --- 0.23745 0.24342 0.24666 0.24847 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25354 0.26468 0.27529 0.28292 0.28537 Eigenvalues --- 0.29343 0.30979 0.32143 0.33245 0.34561 Eigenvalues --- 0.34589 0.34684 0.34749 0.34923 0.34985 Eigenvalues --- 0.35367 0.35576 0.35646 0.35646 0.35675 Eigenvalues --- 0.35728 0.35773 0.35954 0.36113 0.36167 Eigenvalues --- 0.36268 0.36796 0.40809 0.41424 0.41897 Eigenvalues --- 0.42177 0.42731 0.43284 0.45166 0.45385 Eigenvalues --- 0.46155 0.46384 0.46438 0.46739 0.46962 Eigenvalues --- 0.47898 0.48008 0.48222 0.48839 0.49798 Eigenvalues --- 0.50943 0.51421 0.53164 0.53548 0.58657 Eigenvalues --- 0.61784 0.64259 1.30297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.58367783D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37071 0.34805 0.28124 Iteration 1 RMS(Cart)= 0.08465043 RMS(Int)= 0.00069371 Iteration 2 RMS(Cart)= 0.00201865 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30899 -0.00040 0.00209 -0.00468 -0.00259 3.30640 R2 3.25932 0.00034 0.00152 -0.00227 -0.00074 3.25858 R3 2.58436 0.00008 0.00104 -0.00182 -0.00078 2.58359 R4 2.57088 -0.00031 -0.00568 0.01033 0.00465 2.57553 R5 2.67741 -0.00006 -0.00401 0.00738 0.00337 2.68078 R6 1.84409 -0.00050 -0.00296 0.00549 0.00253 1.84662 R7 2.57215 -0.00117 -0.00106 0.00078 -0.00028 2.57187 R8 2.54849 0.00074 0.00332 -0.00533 -0.00201 2.54648 R9 2.75321 -0.00091 -0.00438 0.00724 0.00286 2.75607 R10 2.49724 0.00004 -0.00009 0.00017 0.00008 2.49732 R11 2.57433 -0.00006 -0.00030 0.00042 0.00012 2.57445 R12 2.50311 -0.00167 -0.00377 0.00552 0.00175 2.50486 R13 2.46164 -0.00021 -0.00129 0.00245 0.00116 2.46279 R14 2.61655 -0.00040 -0.00076 0.00113 0.00037 2.61692 R15 2.18621 -0.00063 -0.00084 0.00133 0.00049 2.18671 R16 2.04020 -0.00020 -0.00024 0.00012 -0.00012 2.04008 R17 2.03788 0.00017 0.00052 -0.00084 -0.00032 2.03756 R18 2.95400 -0.00060 -0.00023 -0.00033 -0.00057 2.95343 R19 2.05709 0.00076 0.00119 -0.00129 -0.00010 2.05699 R20 2.05596 0.00005 0.00080 -0.00147 -0.00067 2.05530 R21 2.97895 -0.00038 -0.00078 0.00180 0.00102 2.97997 R22 2.89777 -0.00026 0.00008 -0.00114 -0.00105 2.89671 R23 2.91439 0.00011 -0.00011 0.00042 0.00031 2.91470 R24 2.85620 -0.00090 -0.00146 0.00223 0.00077 2.85697 R25 2.06103 -0.00039 0.00072 -0.00161 -0.00089 2.06014 R26 2.06152 -0.00006 -0.00026 0.00038 0.00012 2.06164 R27 2.06267 0.00018 0.00044 -0.00055 -0.00010 2.06256 R28 2.06196 -0.00000 0.00004 -0.00011 -0.00006 2.06190 R29 2.59015 0.00034 0.00020 -0.00022 -0.00003 2.59013 R30 2.03751 -0.00010 -0.00014 0.00012 -0.00003 2.03748 R31 2.78406 0.00013 0.00013 -0.00001 0.00012 2.78418 R32 2.69879 0.00053 0.00144 -0.00204 -0.00060 2.69819 R33 2.65544 -0.00046 -0.00118 0.00169 0.00050 2.65595 R34 2.65436 -0.00075 -0.00138 0.00178 0.00040 2.65477 R35 2.61881 0.00031 0.00017 0.00001 0.00018 2.61899 R36 2.04599 0.00009 0.00048 -0.00079 -0.00031 2.04569 R37 2.65404 -0.00065 -0.00102 0.00117 0.00015 2.65419 R38 2.04594 -0.00002 0.00020 -0.00041 -0.00021 2.04573 R39 2.65132 -0.00043 -0.00092 0.00122 0.00030 2.65162 R40 2.62112 0.00038 0.00023 -0.00002 0.00021 2.62133 R41 2.04627 -0.00007 0.00012 -0.00032 -0.00021 2.04606 R42 2.04399 0.00000 0.00016 -0.00029 -0.00013 2.04386 R43 2.64353 -0.00007 -0.00019 0.00015 -0.00004 2.64349 R44 2.63802 0.00040 -0.00009 0.00043 0.00034 2.63836 R45 2.61606 -0.00020 0.00064 -0.00141 -0.00078 2.61528 R46 2.04135 0.00011 0.00012 -0.00004 0.00008 2.04143 R47 2.61636 -0.00030 0.00062 -0.00142 -0.00079 2.61557 R48 2.63013 0.00036 0.00015 0.00016 0.00030 2.63043 R49 2.04519 -0.00007 0.00000 -0.00011 -0.00011 2.04508 R50 2.61652 -0.00005 -0.00009 0.00013 0.00005 2.61657 R51 2.04548 0.00004 0.00018 -0.00028 -0.00010 2.04538 A1 1.56000 -0.00051 -0.00118 0.00168 0.00050 1.56051 A2 1.87095 0.00010 0.00506 -0.00895 -0.00389 1.86706 A3 1.90418 0.00096 0.00022 0.00167 0.00189 1.90607 A4 2.11438 -0.00041 -0.00340 0.00500 0.00160 2.11597 A5 2.26463 -0.00055 0.00318 -0.00666 -0.00349 2.26114 A6 1.79896 -0.00189 -0.00198 -0.00059 -0.00257 1.79639 A7 1.79590 -0.00118 -0.00073 -0.00184 -0.00256 1.79334 A8 1.96670 -0.00001 0.00043 -0.00025 0.00018 1.96688 A9 1.99816 0.00190 0.00226 0.00056 0.00282 2.00098 A10 2.12828 -0.00099 -0.00108 -0.00052 -0.00160 2.12668 A11 2.15671 -0.00091 -0.00118 -0.00005 -0.00122 2.15549 A12 1.92756 0.00022 0.00023 0.00020 0.00043 1.92799 A13 2.14900 0.00013 -0.00012 0.00099 0.00087 2.14987 A14 2.20655 -0.00035 -0.00007 -0.00126 -0.00134 2.20521 A15 1.98580 0.00024 -0.00040 0.00167 0.00127 1.98707 A16 1.89508 -0.00017 0.00237 -0.00521 -0.00283 1.89225 A17 1.85349 -0.00009 -0.00161 0.00210 0.00050 1.85399 A18 1.92886 -0.00024 -0.00260 0.00422 0.00162 1.93048 A19 1.90782 0.00007 0.00071 -0.00124 -0.00053 1.90729 A20 1.88919 0.00020 0.00171 -0.00183 -0.00013 1.88906 A21 1.91572 0.00015 0.00205 -0.00484 -0.00279 1.91294 A22 1.92406 -0.00076 -0.00203 0.00458 0.00255 1.92661 A23 1.86758 0.00012 -0.00137 0.00046 -0.00091 1.86667 A24 1.89985 0.00063 0.00119 0.00023 0.00143 1.90127 A25 1.92565 -0.00110 -0.00155 0.00092 -0.00062 1.92502 A26 1.93098 0.00093 0.00165 -0.00138 0.00027 1.93125 A27 1.95934 0.00034 -0.00163 0.00254 0.00092 1.96026 A28 1.93659 -0.00037 -0.00297 0.00636 0.00339 1.93998 A29 1.87884 0.00005 0.00152 -0.00266 -0.00115 1.87769 A30 1.91608 -0.00049 -0.00083 -0.00098 -0.00180 1.91428 A31 1.89124 -0.00008 0.00221 -0.00436 -0.00215 1.88909 A32 1.87906 0.00059 0.00204 -0.00136 0.00067 1.87973 A33 1.93596 0.00010 -0.00196 0.00375 0.00179 1.93775 A34 1.91763 0.00012 0.00220 -0.00343 -0.00124 1.91639 A35 1.93308 -0.00005 -0.00021 0.00005 -0.00015 1.93293 A36 1.89282 -0.00008 0.00056 -0.00107 -0.00051 1.89232 A37 1.89692 -0.00010 -0.00119 0.00163 0.00044 1.89736 A38 1.88623 -0.00000 0.00064 -0.00103 -0.00039 1.88585 A39 1.97867 0.00058 0.00047 -0.00060 -0.00013 1.97854 A40 2.13306 0.00098 -0.00132 0.00352 0.00219 2.13525 A41 2.17116 -0.00156 0.00097 -0.00334 -0.00237 2.16878 A42 1.93006 0.00033 0.00030 0.00014 0.00044 1.93051 A43 2.10236 -0.00016 0.00109 -0.00231 -0.00123 2.10113 A44 2.25051 -0.00017 -0.00140 0.00221 0.00081 2.25132 A45 1.98927 -0.00038 -0.00001 -0.00102 -0.00103 1.98824 A46 2.08986 0.00014 -0.00054 0.00151 0.00097 2.09083 A47 2.20395 0.00024 0.00054 -0.00049 0.00005 2.20400 A48 2.11418 0.00022 0.00110 -0.00168 -0.00057 2.11361 A49 2.09735 0.00012 -0.00026 0.00085 0.00059 2.09794 A50 2.07165 -0.00035 -0.00085 0.00083 -0.00002 2.07163 A51 2.11027 0.00021 0.00040 -0.00031 0.00009 2.11036 A52 2.09975 -0.00022 -0.00113 0.00153 0.00040 2.10014 A53 2.07307 0.00000 0.00069 -0.00117 -0.00047 2.07260 A54 2.09113 0.00026 0.00131 -0.00189 -0.00058 2.09055 A55 2.09677 0.00013 0.00135 -0.00199 -0.00064 2.09613 A56 2.09525 -0.00039 -0.00266 0.00388 0.00122 2.09647 A57 2.09513 0.00013 0.00079 -0.00111 -0.00032 2.09481 A58 2.09601 0.00046 0.00180 -0.00250 -0.00070 2.09531 A59 2.09204 -0.00059 -0.00259 0.00361 0.00102 2.09306 A60 2.09104 0.00041 0.00195 -0.00277 -0.00082 2.09021 A61 2.09491 -0.00040 -0.00254 0.00369 0.00115 2.09606 A62 2.09723 -0.00001 0.00059 -0.00092 -0.00033 2.09690 A63 2.11020 0.00005 -0.00024 0.00055 0.00031 2.11051 A64 2.08591 -0.00020 -0.00167 0.00261 0.00094 2.08685 A65 2.08705 0.00015 0.00192 -0.00318 -0.00126 2.08579 A66 2.10185 -0.00140 -0.00119 -0.00020 -0.00138 2.10048 A67 2.14866 0.00129 0.00024 0.00143 0.00167 2.15033 A68 2.03267 0.00011 0.00091 -0.00123 -0.00031 2.03236 A69 2.09366 0.00007 0.00051 -0.00104 -0.00052 2.09313 A70 2.09060 -0.00007 -0.00137 0.00240 0.00103 2.09162 A71 2.09893 0.00000 0.00086 -0.00136 -0.00051 2.09842 A72 2.06503 0.00002 0.00182 -0.00334 -0.00152 2.06351 A73 2.07182 -0.00007 0.00008 -0.00024 -0.00017 2.07165 A74 2.14633 0.00005 -0.00189 0.00358 0.00169 2.14802 A75 2.05576 -0.00002 0.00143 -0.00269 -0.00126 2.05450 A76 2.10741 -0.00007 -0.00265 0.00475 0.00209 2.10951 A77 2.12001 0.00008 0.00123 -0.00206 -0.00083 2.11918 A78 2.08040 0.00012 -0.00014 0.00047 0.00034 2.08074 A79 2.11668 0.00004 0.00152 -0.00265 -0.00112 2.11556 A80 2.08610 -0.00016 -0.00139 0.00217 0.00079 2.08689 A81 2.08222 0.00067 0.00094 -0.00076 0.00017 2.08239 A82 2.04342 -0.00034 -0.00012 -0.00013 -0.00025 2.04318 A83 2.15753 -0.00033 -0.00081 0.00090 0.00008 2.15762 A84 3.13442 0.00061 0.00493 0.00162 0.00655 3.14097 A85 3.14624 -0.00022 -0.00290 0.00257 -0.00034 3.14590 D1 0.00299 -0.00012 -0.00361 0.00581 0.00220 0.00519 D2 3.11929 -0.00019 0.00309 -0.01171 -0.00864 3.11064 D3 0.00439 0.00010 0.00253 -0.00338 -0.00085 0.00354 D4 -3.11492 0.00004 0.00307 -0.00516 -0.00209 -3.11700 D5 1.30389 0.00003 -0.03479 0.05348 0.01869 1.32258 D6 -0.78871 -0.00037 -0.03630 0.05338 0.01709 -0.77163 D7 -2.88956 -0.00113 -0.03631 0.05216 0.01585 -2.87371 D8 -0.00398 0.00008 0.00142 -0.00172 -0.00030 -0.00428 D9 3.13705 0.00009 -0.00161 0.00477 0.00316 3.14021 D10 0.00314 -0.00006 -0.00115 0.00107 -0.00007 0.00306 D11 -3.12581 -0.00008 -0.00453 0.00747 0.00294 -3.12286 D12 -3.13783 -0.00006 0.00225 -0.00616 -0.00392 3.14144 D13 0.01642 -0.00009 -0.00114 0.00024 -0.00090 0.01552 D14 -1.64137 -0.00011 -0.00801 0.01618 0.00817 -1.63320 D15 2.48610 0.00016 -0.00615 0.01347 0.00732 2.49342 D16 0.45797 0.00005 -0.00846 0.01706 0.00860 0.46658 D17 1.49953 -0.00010 -0.01175 0.02416 0.01241 1.51195 D18 -0.65619 0.00016 -0.00989 0.02145 0.01157 -0.64462 D19 -2.68431 0.00006 -0.01219 0.02504 0.01285 -2.67147 D20 0.00366 -0.00007 -0.00127 0.00187 0.00060 0.00426 D21 3.13669 0.00002 -0.00004 0.00041 0.00037 3.13707 D22 -0.00187 0.00004 0.00061 -0.00126 -0.00065 -0.00251 D23 -3.13474 -0.00005 -0.00065 0.00023 -0.00042 -3.13516 D24 -0.00084 0.00001 0.00035 0.00006 0.00041 -0.00043 D25 3.12759 0.00005 0.00387 -0.00657 -0.00270 3.12488 D26 -0.00954 0.00010 0.00365 -0.00658 -0.00293 -0.01247 D27 -3.12519 0.00013 -0.00319 0.01127 0.00808 -3.11712 D28 0.01321 -0.00003 -0.00166 0.00394 0.00228 0.01549 D29 3.13998 -0.00004 -0.00228 0.00409 0.00181 -3.14140 D30 0.94820 0.00017 -0.01021 0.01430 0.00409 0.95229 D31 3.05551 -0.00028 -0.01070 0.01710 0.00640 3.06191 D32 -1.10570 0.00059 -0.00885 0.01612 0.00727 -1.09843 D33 3.08544 -0.00006 -0.00937 0.01189 0.00253 3.08796 D34 -1.09044 -0.00050 -0.00985 0.01469 0.00484 -1.08561 D35 1.03154 0.00036 -0.00801 0.01371 0.00570 1.03724 D36 -1.12026 0.00008 -0.00842 0.01143 0.00302 -1.11724 D37 0.98705 -0.00036 -0.00890 0.01423 0.00533 0.99237 D38 3.10902 0.00050 -0.00706 0.01325 0.00619 3.11522 D39 -1.06209 -0.00032 -0.00845 -0.05323 -0.06168 -1.12377 D40 1.08920 -0.00099 -0.01288 -0.04795 -0.06084 1.02836 D41 3.14117 -0.00045 -0.01119 -0.04764 -0.05882 3.08234 D42 3.11892 -0.00044 -0.01048 -0.05023 -0.06071 3.05821 D43 -1.01298 -0.00111 -0.01492 -0.04496 -0.05988 -1.07285 D44 1.03899 -0.00057 -0.01322 -0.04464 -0.05786 0.98113 D45 1.00019 -0.00007 -0.01038 -0.05066 -0.06104 0.93915 D46 -3.13171 -0.00074 -0.01482 -0.04538 -0.06020 3.09128 D47 -1.07974 -0.00020 -0.01312 -0.04506 -0.05818 -1.13792 D48 -0.05196 0.00051 0.02593 0.01084 0.03677 -0.01519 D49 3.09123 0.00095 0.03292 0.00820 0.04112 3.13235 D50 2.03138 0.00015 0.02672 0.00580 0.03252 2.06391 D51 -1.10861 0.00059 0.03371 0.00316 0.03688 -1.07174 D52 -2.14838 0.00082 0.02828 0.00580 0.03408 -2.11430 D53 0.99481 0.00127 0.03527 0.00316 0.03843 1.03324 D54 1.03806 -0.00031 -0.00810 0.01520 0.00710 1.04516 D55 3.13068 -0.00026 -0.00723 0.01403 0.00680 3.13749 D56 -1.06989 -0.00021 -0.00516 0.01060 0.00544 -1.06445 D57 -1.12469 0.00030 -0.00252 0.00591 0.00339 -1.12130 D58 0.96793 0.00035 -0.00164 0.00474 0.00310 0.97103 D59 3.05054 0.00039 0.00043 0.00131 0.00174 3.05228 D60 3.11070 -0.00009 -0.00577 0.01060 0.00483 3.11553 D61 -1.07986 -0.00004 -0.00490 0.00944 0.00454 -1.07532 D62 1.00275 0.00000 -0.00283 0.00601 0.00318 1.00593 D63 2.35235 -0.00006 -0.01098 0.00813 -0.00285 2.34950 D64 -0.81739 -0.00010 -0.00354 -0.01131 -0.01485 -0.83224 D65 -1.75487 -0.00024 -0.01572 0.01515 -0.00058 -1.75544 D66 1.35858 -0.00029 -0.00828 -0.00430 -0.01258 1.34600 D67 0.30052 -0.00027 -0.01236 0.00861 -0.00376 0.29676 D68 -2.86922 -0.00032 -0.00492 -0.01083 -0.01576 -2.88498 D69 -0.01065 -0.00007 -0.00111 0.00054 -0.00057 -0.01121 D70 -3.13628 -0.00005 -0.00042 0.00035 -0.00007 -3.13634 D71 3.10624 0.00000 -0.00166 0.00243 0.00078 3.10702 D72 -0.01939 0.00002 -0.00097 0.00225 0.00127 -0.01811 D73 2.85636 0.00006 -0.00534 0.01183 0.00649 2.86285 D74 -0.28821 0.00005 -0.00569 0.01235 0.00666 -0.28155 D75 -0.30204 0.00003 -0.00606 0.01201 0.00595 -0.29609 D76 2.83658 0.00003 -0.00641 0.01252 0.00611 2.84270 D77 3.12764 0.00000 -0.00125 0.00239 0.00114 3.12878 D78 -0.02926 -0.00003 -0.00351 0.00572 0.00221 -0.02705 D79 -0.01102 0.00001 -0.00091 0.00188 0.00097 -0.01005 D80 3.11527 -0.00003 -0.00317 0.00521 0.00204 3.11731 D81 -3.13008 0.00001 0.00149 -0.00255 -0.00106 -3.13115 D82 0.00328 0.00002 0.00222 -0.00375 -0.00153 0.00175 D83 0.00861 0.00001 0.00115 -0.00206 -0.00090 0.00770 D84 -3.14121 0.00002 0.00188 -0.00325 -0.00137 3.14060 D85 0.00634 -0.00002 -0.00021 -0.00004 -0.00025 0.00610 D86 3.13906 -0.00002 -0.00083 0.00099 0.00016 3.13922 D87 -3.12017 0.00002 0.00203 -0.00334 -0.00131 -3.12148 D88 0.01254 0.00001 0.00142 -0.00232 -0.00090 0.01165 D89 3.14012 0.00001 0.00097 -0.00167 -0.00069 3.13943 D90 0.00091 0.00002 0.00111 -0.00167 -0.00056 0.00034 D91 0.00740 0.00001 0.00156 -0.00266 -0.00109 0.00630 D92 -3.13181 0.00002 0.00170 -0.00267 -0.00096 -3.13278 D93 3.14070 -0.00000 -0.00073 0.00149 0.00076 3.14146 D94 0.00245 -0.00002 -0.00158 0.00259 0.00101 0.00346 D95 -0.00328 -0.00001 -0.00087 0.00150 0.00063 -0.00265 D96 -3.14152 -0.00003 -0.00172 0.00260 0.00088 -3.14064 D97 -0.00157 -0.00000 -0.00027 0.00038 0.00011 -0.00146 D98 -3.13493 -0.00001 -0.00098 0.00155 0.00056 -3.13436 D99 3.13667 0.00001 0.00057 -0.00071 -0.00013 3.13654 D100 0.00331 0.00000 -0.00014 0.00046 0.00032 0.00363 D101 -3.13556 0.00011 0.00246 -0.00108 0.00138 -3.13418 D102 0.00639 0.00024 0.00111 0.00341 0.00452 0.01091 D103 0.00454 -0.00031 -0.00408 0.00139 -0.00269 0.00185 D104 -3.13670 -0.00017 -0.00544 0.00589 0.00045 -3.13625 D105 -0.00863 0.00040 -0.00037 0.00449 0.00412 -0.00451 D106 3.13686 -0.00017 -0.00356 0.00221 -0.00135 3.13551 D107 3.13450 0.00083 0.00637 0.00195 0.00832 -3.14036 D108 -0.00319 0.00026 0.00318 -0.00033 0.00285 -0.00035 D109 3.13881 0.00014 0.00223 -0.00152 0.00071 3.13952 D110 -0.00275 0.00013 0.00246 -0.00197 0.00049 -0.00226 D111 -0.00314 0.00000 0.00359 -0.00603 -0.00244 -0.00558 D112 3.13849 -0.00001 0.00382 -0.00648 -0.00266 3.13582 D113 3.14090 0.00010 0.00062 0.00088 0.00151 -3.14078 D114 0.00119 -0.00007 -0.00114 0.00111 -0.00003 0.00116 D115 -0.00073 0.00011 0.00040 0.00133 0.00173 0.00100 D116 -3.14044 -0.00006 -0.00137 0.00156 0.00019 -3.14025 D117 0.00216 -0.00016 -0.00139 -0.00021 -0.00161 0.00055 D118 -3.13787 -0.00027 -0.00189 -0.00109 -0.00298 -3.14085 D119 -3.14133 0.00001 0.00038 -0.00044 -0.00006 -3.14139 D120 0.00182 -0.00010 -0.00012 -0.00131 -0.00143 0.00039 D121 -3.13795 -0.00059 -0.00357 -0.00249 -0.00606 3.13918 D122 -0.00017 -0.00003 -0.00044 -0.00026 -0.00070 -0.00087 D123 0.00211 -0.00048 -0.00307 -0.00164 -0.00471 -0.00260 D124 3.13989 0.00008 0.00005 0.00060 0.00064 3.14053 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.345385 0.001800 NO RMS Displacement 0.084996 0.001200 NO Predicted change in Energy=-2.318115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945136 8.030349 6.764585 2 9 0 -1.995384 10.793780 2.703901 3 9 0 2.453516 9.253344 -0.023964 4 8 0 1.111421 8.484089 4.524014 5 7 0 1.096338 11.335190 5.051670 6 7 0 2.095496 11.173660 5.961528 7 7 0 2.622873 12.814416 4.500760 8 7 0 -0.478762 7.375722 6.526489 9 7 0 3.733244 4.013343 11.945764 10 6 0 2.984476 12.077285 5.587892 11 6 0 1.432319 12.318874 4.194146 12 6 0 -0.108717 10.514970 5.098088 13 6 0 -0.041726 9.241691 4.194264 14 6 0 -1.345629 8.384221 4.420755 15 6 0 -1.416299 7.165617 3.477891 16 6 0 -1.453206 7.923807 5.856765 17 6 0 -2.158291 7.292787 8.110062 18 6 0 -0.848954 7.018041 7.812078 19 6 0 2.962911 4.525312 11.250434 20 6 0 0.134536 6.384448 8.707621 21 6 0 -0.087063 6.311246 10.093577 22 6 0 0.833647 5.700986 10.930611 23 6 0 2.009566 5.152876 10.392550 24 6 0 2.247594 5.225484 9.011616 25 6 0 1.317229 5.836395 8.183735 26 6 0 0.092858 9.642095 2.720741 27 6 0 1.221637 9.264294 1.985915 28 6 0 1.338260 9.638025 0.658497 29 6 0 0.377058 10.381531 -0.004087 30 6 0 -0.753136 10.764264 0.712671 31 6 0 -0.869068 10.391937 2.041254 32 1 0 3.915046 12.214046 6.117796 33 1 0 0.792199 12.644862 3.390059 34 1 0 0.920216 8.024964 5.365168 35 1 0 -2.202061 9.026115 4.213432 36 1 0 -2.704108 7.091413 9.017818 37 1 0 -0.978673 6.744789 10.528256 38 1 0 0.650639 5.653979 11.996550 39 1 0 3.152738 4.803106 8.593752 40 1 0 1.501687 5.884112 7.119088 41 1 0 1.998037 8.678700 2.456319 42 1 0 0.504431 10.653126 -1.043891 43 1 0 -1.540192 11.345898 0.250325 44 1 0 -0.958621 11.136504 4.822006 45 1 0 -0.230877 10.212787 6.135716 46 1 0 -0.562592 6.503463 3.629403 47 1 0 -2.329751 6.600567 3.671817 48 1 0 -1.431083 7.484504 2.434523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.002772 0.000000 3 F 8.759313 5.441223 0.000000 4 O 4.656361 4.277818 4.803861 0.000000 5 N 5.494503 3.919680 5.651379 2.899556 0.000000 6 N 5.994437 5.243257 6.296183 3.204472 1.360974 7 N 7.682117 5.351633 5.760473 4.586584 2.195888 8 N 2.562855 5.347471 7.418366 2.786946 4.509259 9 N 9.358510 12.814193 13.128964 9.052287 10.396694 10 C 7.274792 5.896084 6.304720 4.189418 2.098406 11 C 6.645352 4.036817 5.313452 3.862300 1.347540 12 C 4.122600 3.060944 5.864482 2.437781 1.458448 13 C 4.062473 2.906362 4.901002 1.418607 2.532405 14 C 2.859578 3.029149 5.911379 2.461246 3.881942 15 C 3.726589 3.754725 5.621126 3.036793 5.116196 16 C 1.749670 4.297819 7.184227 2.944054 4.334269 17 C 1.724364 6.442831 9.553791 4.996995 6.023902 18 C 2.552643 6.454764 8.792408 4.099236 5.481039 19 C 8.204460 11.701351 12.236251 8.021513 9.395915 20 C 3.996094 7.747479 9.478862 4.781775 6.229036 21 C 4.712334 8.851108 10.838594 6.097348 7.215350 22 C 6.087767 10.080611 11.629529 6.990515 8.147098 23 C 6.781670 10.342859 11.203334 6.807596 8.220705 24 C 6.315130 9.423166 9.894836 5.661093 7.371232 25 C 4.999518 8.098003 8.962869 4.521748 6.332090 26 C 5.308466 2.384831 3.641050 2.372813 3.050701 27 C 6.459126 3.633739 2.357384 2.657596 3.701779 28 C 7.629968 4.078312 1.362912 4.040451 4.715810 29 C 7.898098 3.623759 2.363235 4.964199 5.194950 30 C 6.993198 2.347136 3.620515 4.816857 4.751150 31 C 5.674241 1.367175 4.074443 3.704905 3.716874 32 H 8.061250 6.971730 6.973023 4.930824 3.139128 33 H 6.829995 3.415837 5.090965 4.324325 2.137451 34 H 4.110882 4.821764 5.736085 0.977187 3.329699 35 H 2.837621 2.333675 6.299330 3.371856 4.112652 36 H 2.452908 7.353595 10.631503 6.057399 6.941424 37 H 4.436762 8.868402 11.376384 6.591251 7.441132 38 H 6.778657 10.944054 12.676693 8.003789 8.983661 39 H 7.137578 9.853004 9.724123 5.854859 7.709945 40 H 4.950378 7.471828 7.954929 3.694130 5.844037 41 H 6.589117 4.525734 2.586404 2.258167 3.821760 42 H 8.930328 4.507194 2.607407 6.006223 6.162096 43 H 7.443273 2.555791 4.517048 5.786659 5.477620 44 H 4.167500 2.383004 6.218713 3.377748 2.077276 45 H 3.539168 3.902357 6.787353 2.718040 2.048522 46 H 4.223418 4.616954 5.477759 2.743269 5.302874 47 H 3.462397 4.316445 6.601188 4.014420 6.004893 48 H 4.619496 3.367835 4.925755 3.439400 5.297651 6 7 8 9 10 6 N 0.000000 7 N 2.259215 0.000000 8 N 4.622804 6.580510 0.000000 9 N 9.474356 11.581014 7.642979 0.000000 10 C 1.321525 1.362342 5.914362 10.296132 0.000000 11 C 2.207931 1.325517 5.790233 11.591534 2.100021 12 C 2.457225 3.620198 3.468738 10.194238 3.499797 13 C 3.379859 4.467482 3.018628 10.083242 4.375008 14 C 4.690021 5.948280 2.490511 10.075975 5.809539 15 C 5.879249 7.019266 3.196415 10.399976 6.924118 16 C 4.813087 6.509318 1.303253 8.903196 6.084135 17 C 6.145899 8.147084 2.309848 7.757419 7.463298 18 C 5.418809 7.524385 1.384816 6.863826 6.725930 19 C 8.539641 10.694998 6.502739 1.157155 9.439128 20 C 5.858579 8.076756 2.473074 5.390584 7.089658 21 C 6.743920 8.995253 3.743081 4.827597 7.936167 22 C 7.498947 9.754240 4.891160 3.505187 8.592316 23 C 7.476040 9.684447 5.106784 2.584971 8.484257 24 C 6.686327 8.836319 4.269941 3.505091 7.694937 25 C 5.833550 7.997611 2.888179 4.828406 6.961811 26 C 4.105966 4.430922 4.466197 11.403346 4.744699 27 C 4.496089 4.570698 5.203352 11.535998 4.898445 28 C 5.572587 5.148075 6.546214 12.836487 5.740989 29 C 6.258519 5.590730 7.239871 13.950510 6.398784 30 C 5.986052 5.472676 6.734833 13.852253 6.281843 31 C 4.976774 4.910318 5.419154 12.647808 5.501713 32 H 2.101805 2.155217 6.548431 10.062295 1.079565 33 H 3.236584 2.147970 6.262298 12.504118 3.155740 34 H 3.413388 5.156074 1.930627 8.204296 4.553250 35 H 5.112415 6.141154 3.323219 10.961052 6.172434 36 H 7.002988 9.029580 3.352568 7.712773 8.305618 37 H 7.065438 9.281283 4.081927 5.627814 8.279448 38 H 8.305178 10.552177 5.844785 3.492380 9.368914 39 H 6.973544 9.011905 4.907109 3.492377 7.872559 40 H 5.447189 7.492784 2.549167 5.637058 6.549703 41 H 4.303582 4.655567 4.939490 10.715692 4.725483 42 H 7.202662 6.316813 8.307749 14.941321 7.222147 43 H 6.772425 6.128120 7.501944 14.776968 7.035423 44 H 3.259988 3.968084 4.156803 11.113098 4.125490 45 H 2.523020 4.193501 2.874558 9.375714 3.756988 46 H 5.857898 7.122820 3.026709 9.685905 6.890926 47 H 6.763045 7.989215 3.489438 10.578839 7.868088 48 H 6.203741 7.007986 4.202730 11.365867 7.108765 11 12 13 14 15 11 C 0.000000 12 C 2.538891 0.000000 13 C 3.412018 1.562890 0.000000 14 C 4.821809 2.555156 1.576932 0.000000 15 C 5.931585 3.943726 2.590892 1.542395 0.000000 16 C 5.514269 3.016184 2.548137 1.511846 2.497049 17 C 7.313578 4.863662 4.859171 3.932255 4.692945 18 C 6.811201 4.488007 4.322593 3.689743 4.373652 19 C 10.624195 9.119335 9.003423 8.949817 9.303824 20 C 7.567900 5.490821 5.344651 4.956531 5.510481 21 C 8.555898 6.528911 6.587219 6.169451 6.801774 22 C 9.462283 7.621077 7.660368 7.370700 7.921517 23 C 9.492362 7.827548 7.703567 7.573721 7.974973 24 C 8.613296 6.989032 6.676660 6.630601 6.914503 25 C 7.612660 5.783045 5.418365 5.267091 5.602141 26 C 3.336199 2.540535 1.532875 2.557643 2.997294 27 C 3.775067 3.608275 2.544289 3.646070 3.686345 28 C 4.438087 4.751078 3.816162 4.788514 4.652889 29 C 4.742576 5.126984 4.370442 5.151323 5.067781 30 C 4.394735 4.439516 3.865983 4.445845 4.586555 31 C 3.693834 3.152380 2.577404 3.149613 3.573867 32 H 3.142507 4.485235 5.309512 6.724746 7.802498 33 H 1.078229 2.874970 3.594962 4.877059 5.908240 34 H 4.480090 2.707428 1.943392 2.480934 3.124035 35 H 4.904217 2.716872 2.171148 1.090177 2.149393 36 H 8.228255 5.815590 5.914274 4.964857 5.688124 37 H 8.775207 6.667670 6.872543 6.334348 7.076458 38 H 10.291227 8.473172 8.615493 8.296504 8.895214 39 H 8.877113 7.448634 7.018627 7.104477 7.254626 40 H 7.068681 5.303083 4.712754 4.651747 4.838927 41 H 4.073198 3.845678 2.738255 3.889193 3.871784 42 H 5.574291 6.174053 5.452403 6.199435 6.024817 43 H 5.033510 5.122535 4.714631 5.118777 5.282734 44 H 2.740219 1.088514 2.196605 2.808174 4.217115 45 H 3.312328 1.087617 2.179000 2.743613 4.213609 46 H 6.173945 4.295954 2.843986 2.185551 1.090972 47 H 6.864768 4.721207 3.533206 2.170444 1.091460 48 H 5.887824 4.245816 2.848633 2.182181 1.091112 16 17 18 19 20 16 C 0.000000 17 C 2.443907 0.000000 18 C 2.238031 1.370636 0.000000 19 C 7.755227 6.614195 5.706691 0.000000 20 C 3.608038 2.537561 1.473327 4.233437 0.000000 21 C 4.734689 3.031129 2.507046 3.718901 1.405468 22 C 5.992875 4.409197 3.780348 2.453215 2.428489 23 C 6.343674 5.211526 4.278880 1.427820 2.805617 24 C 5.561471 4.949582 3.773694 2.452392 2.429120 25 C 4.177007 3.769051 2.495349 3.719120 1.404841 26 C 3.895827 6.295371 5.804686 10.352504 6.815918 27 C 4.892358 7.267457 6.578539 10.550892 7.393013 28 C 6.144331 8.558728 7.926029 11.873014 8.764880 29 C 6.613611 9.044763 8.597011 12.947826 9.587979 30 C 5.917769 8.291381 8.027761 12.797578 9.159147 31 C 4.581594 6.935219 6.684758 11.571965 7.842681 32 H 6.876948 8.066805 7.250155 9.293394 7.415097 33 H 5.780557 7.721951 7.342258 11.507589 8.240254 34 H 2.425909 4.189002 3.182958 7.145385 3.805336 35 H 2.115752 4.264981 4.337454 9.821078 5.712777 36 H 3.499985 1.078188 2.213772 6.609429 2.941755 37 H 4.841291 2.745808 2.732969 4.580798 2.164207 38 H 6.875700 5.067600 4.649651 2.679026 3.408372 39 H 6.200371 5.885533 4.640096 2.677903 3.409274 40 H 3.805944 4.044976 2.700286 4.587978 2.154733 41 H 4.903465 7.152665 6.288663 9.773335 6.914839 42 H 7.674670 10.108254 9.668178 13.955094 10.651310 43 H 6.568899 8.864830 8.740038 13.704041 9.947189 44 H 3.411270 5.198527 5.090608 10.020528 6.234985 45 H 2.609852 4.017383 3.660411 8.289029 4.626489 46 H 2.787778 4.821368 4.223927 8.626840 5.127226 47 H 2.700610 4.495173 4.416877 9.473880 5.610592 48 H 3.450394 5.725149 5.429048 10.285150 6.558434 21 22 23 24 25 21 C 0.000000 22 C 1.385911 0.000000 23 C 2.413930 1.404535 0.000000 24 C 2.792873 2.430615 1.403177 0.000000 25 C 2.417646 2.792403 2.413585 1.387148 0.000000 26 C 8.092320 9.136907 9.093047 7.982760 6.769545 27 C 8.727392 9.636145 9.391278 8.168541 7.083263 28 C 10.105431 11.012322 10.738668 9.490627 8.431017 29 C 10.897039 11.903092 11.751339 10.553039 9.411834 30 C 10.405500 11.513512 11.524767 10.418971 9.186245 31 C 9.061097 10.194357 10.270269 9.219098 7.953800 32 H 8.164971 8.664765 8.471392 7.745617 7.189658 33 H 9.264176 10.250808 10.326990 9.421638 8.343274 34 H 5.129259 6.031793 5.891531 4.784935 3.590512 35 H 6.813210 8.086562 8.421477 7.567482 6.190559 36 H 2.935105 4.255322 5.278876 5.291604 4.294404 37 H 1.082531 2.129769 3.388535 3.875214 3.404867 38 H 2.144180 1.082556 2.161157 3.412287 3.874942 39 H 3.875599 3.412518 2.159828 1.082728 2.145902 40 H 3.399141 3.873954 3.392374 2.138185 1.081562 41 H 8.263182 9.057384 8.684199 7.413427 6.430046 42 H 11.968499 12.962282 12.779294 11.559028 10.440815 43 H 11.151185 12.311322 12.402380 11.338740 10.072660 44 H 7.199458 8.370910 8.697407 7.922929 6.676217 45 H 5.559440 6.669376 6.981613 6.267919 5.073837 46 H 6.484491 7.476703 7.360722 6.204723 4.971986 47 H 6.808257 7.969091 8.129805 7.166338 5.851652 48 H 7.864098 8.971814 8.978015 7.867274 6.582015 26 27 28 29 30 26 C 0.000000 27 C 1.398873 0.000000 28 C 2.409127 1.383948 0.000000 29 C 2.837644 2.433442 1.384098 0.000000 30 C 2.450982 2.787613 2.375981 1.391964 0.000000 31 C 1.396162 2.376066 2.711586 2.395069 1.384630 32 H 5.723988 5.746993 6.563510 7.304308 7.287604 33 H 3.154945 3.685686 4.098863 4.100638 3.618441 34 H 3.208213 3.611945 4.992943 5.888746 5.652398 35 H 2.806102 4.091487 5.054292 5.126058 4.168438 36 H 7.347256 8.341496 9.628303 10.085298 9.288250 37 H 8.396419 9.173923 10.542824 11.224711 10.609088 38 H 10.112212 10.657074 12.037312 12.901158 12.466416 39 H 8.201886 8.203345 9.467684 10.618195 10.625568 40 H 5.954216 6.152522 7.473808 8.498893 8.363150 41 H 2.151222 1.080277 2.141909 3.403058 3.867666 42 H 3.919697 3.409246 2.150308 1.082210 2.163177 43 H 3.416541 3.869502 3.371783 2.161152 1.082367 44 H 2.784633 4.037587 4.985570 5.064108 4.131273 45 H 3.477434 4.497809 5.726471 6.172134 5.475974 46 H 3.332610 3.675148 4.718580 5.396722 5.167016 47 H 4.003058 4.748691 5.635651 5.927460 5.345899 48 H 2.656975 3.225806 3.932070 4.196303 3.765795 31 32 33 34 35 31 C 0.000000 32 H 6.544159 0.000000 33 H 3.107209 4.168732 0.000000 34 H 4.455615 5.204216 5.026023 0.000000 35 H 2.891487 7.156011 4.768529 3.475257 0.000000 36 H 7.933050 8.858030 8.645035 5.229636 5.203580 37 H 9.238122 8.562325 9.428718 5.648195 6.824817 38 H 11.129496 9.394178 11.088922 7.047657 8.949085 39 H 9.505008 7.850700 9.702768 5.078216 8.105237 40 H 7.192034 6.847989 7.753501 2.828001 5.659749 41 H 3.365672 5.438751 4.249277 3.170247 4.566066 42 H 3.387157 8.084462 4.869264 6.939462 6.132838 43 H 2.137259 8.058568 4.121320 6.576004 4.639578 44 H 2.880100 5.156820 2.718637 3.675151 2.523935 45 H 4.147770 4.603698 3.807927 2.589465 2.998154 46 H 4.211458 7.671512 6.293610 2.743458 3.064754 47 H 4.377993 8.745939 6.808779 3.931747 2.488561 48 H 2.987255 8.032195 5.699590 3.795969 2.476992 36 37 38 39 40 36 H 0.000000 37 H 2.319201 0.000000 38 H 4.710986 2.449574 0.000000 39 H 6.302287 4.957922 4.308540 0.000000 40 H 4.769849 4.302950 4.956499 2.463570 0.000000 41 H 8.226962 8.817991 10.098535 7.349942 5.458708 42 H 11.145335 12.304035 13.966601 11.581037 9.506431 43 H 9.814493 11.274811 13.235237 11.595020 9.287843 44 H 6.083940 7.200615 9.171799 8.440454 6.238375 45 H 4.915929 5.646293 7.477244 6.837795 4.765105 46 H 5.828103 6.915600 8.497217 6.429592 4.101553 47 H 5.381524 6.989776 8.892690 7.583798 5.203547 48 H 6.716762 8.140047 9.955740 8.132491 5.753915 41 42 43 44 45 41 H 0.000000 42 H 4.287270 0.000000 43 H 4.949689 2.517024 0.000000 44 H 4.514321 6.064892 4.613278 0.000000 45 H 4.567213 7.230582 6.134824 1.763150 0.000000 46 H 3.558735 6.340182 5.985236 4.800438 4.488955 47 H 4.952355 6.833281 5.903235 4.876234 4.850175 48 H 3.631176 5.087803 4.437679 4.388668 4.752142 46 47 48 46 H 0.000000 47 H 1.770334 0.000000 48 H 1.773262 1.766309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2241045 0.0704574 0.0647942 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.2639286567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.41D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.040154 -0.003049 0.003633 Rot= 0.999999 -0.000030 -0.000597 0.001049 Ang= -0.14 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3155 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2983 906. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82256404 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000301474 0.000727424 -0.000219319 2 9 -0.000364359 0.000074234 0.000347229 3 9 -0.001507808 0.000511104 0.000745427 4 8 -0.001966336 0.000299119 0.000470006 5 7 -0.000608704 -0.001435755 0.001056851 6 7 -0.000285634 -0.000864638 0.000391651 7 7 -0.001047275 -0.000412542 -0.000476127 8 7 -0.000244551 0.000682585 0.000503413 9 7 -0.000750613 0.000640765 -0.000725046 10 6 -0.001209996 0.000281217 -0.000853641 11 6 0.001844749 0.001504802 0.000284419 12 6 0.001244124 0.000106298 -0.000180241 13 6 0.000669634 -0.000151126 0.000205542 14 6 0.000661425 0.000124630 0.000170789 15 6 -0.000105944 -0.000226815 0.000249978 16 6 0.000212663 -0.000671898 -0.000489524 17 6 -0.000079631 -0.000117755 -0.000045493 18 6 0.000399984 -0.000098788 -0.000209142 19 6 0.001183855 -0.001099949 0.001266106 20 6 0.000352355 -0.000065874 0.000059256 21 6 0.000394022 -0.000329798 -0.000738763 22 6 0.000282260 0.000006386 -0.000986274 23 6 0.000098865 0.000076702 0.000029287 24 6 -0.000987037 0.000368409 0.000667159 25 6 -0.000572828 0.000271550 0.000214818 26 6 0.000030278 -0.000041473 -0.000433716 27 6 -0.000015508 -0.000053825 0.000144888 28 6 0.001590650 -0.000494400 -0.001018193 29 6 0.000125683 -0.000070520 -0.000084453 30 6 -0.000007664 -0.000026588 0.000120639 31 6 0.000291773 0.000269262 0.000005673 32 1 -0.000068362 -0.000034817 -0.000051167 33 1 0.000070330 0.000070055 -0.000369198 34 1 0.001015432 -0.000234364 -0.000787482 35 1 -0.000292442 0.000494998 -0.000174141 36 1 0.000083105 -0.000028131 -0.000059960 37 1 -0.000131287 0.000183379 -0.000058973 38 1 0.000329068 -0.000146064 0.000081648 39 1 0.000090320 -0.000030622 0.000283076 40 1 -0.000232358 0.000206593 -0.000129969 41 1 -0.000001898 0.000134671 0.000164652 42 1 0.000194650 -0.000096434 0.000072022 43 1 -0.000174546 0.000019663 0.000142502 44 1 -0.000302069 0.000271241 -0.000472317 45 1 0.000042137 -0.000301044 0.000705701 46 1 0.000126678 0.000153837 0.000003044 47 1 -0.000117914 -0.000296299 0.000019603 48 1 0.000042197 -0.000149408 0.000157762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966336 RMS 0.000556543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933414 RMS 0.000390077 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-04 DEPred=-2.32D-04 R= 4.62D-01 Trust test= 4.62D-01 RLast= 2.10D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00371 0.00571 0.00703 Eigenvalues --- 0.00985 0.01083 0.01196 0.01395 0.01506 Eigenvalues --- 0.01598 0.01645 0.01711 0.01761 0.01787 Eigenvalues --- 0.01954 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02145 0.02155 0.02157 0.02160 0.02188 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02431 Eigenvalues --- 0.02485 0.02512 0.02578 0.03983 0.04388 Eigenvalues --- 0.04768 0.05326 0.05354 0.05429 0.05600 Eigenvalues --- 0.05940 0.06441 0.07204 0.09701 0.12713 Eigenvalues --- 0.15429 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16052 0.16360 0.16744 Eigenvalues --- 0.17713 0.18437 0.19837 0.21811 0.22019 Eigenvalues --- 0.22242 0.22570 0.23129 0.23546 0.23707 Eigenvalues --- 0.23811 0.24289 0.24658 0.24954 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25171 Eigenvalues --- 0.25860 0.26549 0.27351 0.28277 0.28462 Eigenvalues --- 0.29325 0.30521 0.32309 0.33263 0.34576 Eigenvalues --- 0.34659 0.34749 0.34782 0.34935 0.35157 Eigenvalues --- 0.35359 0.35601 0.35641 0.35647 0.35678 Eigenvalues --- 0.35725 0.35780 0.35951 0.36131 0.36174 Eigenvalues --- 0.36255 0.38180 0.41132 0.41446 0.41711 Eigenvalues --- 0.42180 0.42731 0.43279 0.45167 0.45906 Eigenvalues --- 0.46070 0.46407 0.46474 0.46836 0.46971 Eigenvalues --- 0.47891 0.48024 0.48193 0.48964 0.50387 Eigenvalues --- 0.50884 0.51346 0.53215 0.53564 0.58950 Eigenvalues --- 0.62144 0.64172 1.30701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.22477586D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36014 0.27603 0.42173 -0.05791 Iteration 1 RMS(Cart)= 0.04733684 RMS(Int)= 0.00021161 Iteration 2 RMS(Cart)= 0.00063246 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30640 0.00003 0.00252 -0.00122 0.00130 3.30770 R2 3.25858 0.00035 0.00078 0.00038 0.00116 3.25974 R3 2.58359 0.00049 0.00074 0.00011 0.00085 2.58444 R4 2.57553 -0.00175 -0.00460 0.00046 -0.00415 2.57138 R5 2.68078 -0.00088 -0.00328 0.00040 -0.00288 2.67790 R6 1.84662 -0.00077 -0.00278 0.00071 -0.00207 1.84455 R7 2.57187 -0.00080 0.00023 -0.00113 -0.00090 2.57097 R8 2.54648 0.00125 0.00195 0.00057 0.00252 2.54900 R9 2.75607 -0.00158 -0.00309 -0.00042 -0.00352 2.75255 R10 2.49732 0.00009 -0.00006 0.00003 -0.00003 2.49729 R11 2.57445 -0.00025 -0.00012 -0.00020 -0.00032 2.57413 R12 2.50486 -0.00193 -0.00178 -0.00115 -0.00294 2.50193 R13 2.46279 -0.00037 -0.00127 0.00038 -0.00090 2.46189 R14 2.61692 -0.00055 -0.00049 -0.00020 -0.00069 2.61623 R15 2.18671 -0.00122 -0.00052 -0.00019 -0.00071 2.18600 R16 2.04008 -0.00009 0.00012 -0.00031 -0.00019 2.03989 R17 2.03756 0.00025 0.00040 0.00006 0.00046 2.03801 R18 2.95343 -0.00063 0.00021 -0.00082 -0.00061 2.95283 R19 2.05699 0.00051 0.00031 0.00067 0.00098 2.05798 R20 2.05530 0.00075 0.00068 0.00030 0.00098 2.05628 R21 2.97997 -0.00075 -0.00173 0.00068 -0.00105 2.97892 R22 2.89671 -0.00012 0.00129 -0.00134 -0.00005 2.89666 R23 2.91470 0.00015 -0.00029 0.00034 0.00005 2.91475 R24 2.85697 -0.00071 -0.00147 0.00020 -0.00127 2.85571 R25 2.06014 0.00055 0.00064 0.00022 0.00086 2.06099 R26 2.06164 0.00001 -0.00012 -0.00003 -0.00015 2.06149 R27 2.06256 0.00026 0.00012 0.00031 0.00043 2.06299 R28 2.06190 -0.00020 0.00007 -0.00018 -0.00011 2.06180 R29 2.59013 0.00022 0.00018 0.00001 0.00020 2.59033 R30 2.03748 -0.00009 0.00002 -0.00016 -0.00014 2.03734 R31 2.78418 -0.00002 -0.00013 0.00018 0.00005 2.78424 R32 2.69819 0.00082 0.00067 0.00062 0.00129 2.69948 R33 2.65595 -0.00072 -0.00055 -0.00051 -0.00106 2.65489 R34 2.65477 -0.00101 -0.00051 -0.00079 -0.00130 2.65347 R35 2.61899 0.00025 -0.00014 0.00035 0.00021 2.61920 R36 2.04569 0.00016 0.00032 0.00007 0.00039 2.04607 R37 2.65419 -0.00076 -0.00023 -0.00073 -0.00096 2.65323 R38 2.04573 0.00003 0.00021 -0.00007 0.00014 2.04587 R39 2.65162 -0.00059 -0.00034 -0.00048 -0.00083 2.65080 R40 2.62133 0.00036 -0.00017 0.00046 0.00029 2.62162 R41 2.04606 -0.00002 0.00020 -0.00014 0.00006 2.04612 R42 2.04386 0.00010 0.00014 0.00002 0.00016 2.04401 R43 2.64349 -0.00010 0.00009 -0.00026 -0.00017 2.64332 R44 2.63836 -0.00020 -0.00017 -0.00002 -0.00020 2.63816 R45 2.61528 0.00012 0.00073 -0.00028 0.00046 2.61574 R46 2.04143 -0.00000 -0.00008 0.00014 0.00006 2.04149 R47 2.61557 -0.00005 0.00070 -0.00031 0.00038 2.61595 R48 2.63043 0.00042 -0.00027 0.00055 0.00028 2.63071 R49 2.04508 -0.00007 0.00009 -0.00013 -0.00004 2.04504 R50 2.61657 -0.00012 -0.00005 -0.00006 -0.00011 2.61646 R51 2.04538 0.00008 0.00011 0.00004 0.00015 2.04553 A1 1.56051 -0.00038 -0.00087 -0.00007 -0.00095 1.55955 A2 1.86706 0.00191 0.00376 0.00206 0.00582 1.87288 A3 1.90607 0.00027 -0.00169 0.00204 0.00036 1.90642 A4 2.11597 -0.00037 -0.00137 -0.00103 -0.00240 2.11357 A5 2.26114 0.00010 0.00306 -0.00101 0.00205 2.26319 A6 1.79639 -0.00102 0.00234 -0.00420 -0.00186 1.79453 A7 1.79334 -0.00032 0.00249 -0.00327 -0.00079 1.79255 A8 1.96688 0.00018 -0.00057 0.00095 0.00037 1.96725 A9 2.00098 0.00098 -0.00265 0.00474 0.00209 2.00308 A10 2.12668 -0.00050 0.00150 -0.00252 -0.00102 2.12566 A11 2.15549 -0.00048 0.00116 -0.00222 -0.00106 2.15442 A12 1.92799 0.00009 -0.00049 0.00069 0.00020 1.92819 A13 2.14987 0.00015 -0.00091 0.00108 0.00017 2.15003 A14 2.20521 -0.00024 0.00144 -0.00177 -0.00033 2.20488 A15 1.98707 0.00022 -0.00160 0.00152 -0.00008 1.98699 A16 1.89225 -0.00000 0.00218 -0.00063 0.00156 1.89380 A17 1.85399 -0.00012 0.00028 -0.00152 -0.00124 1.85275 A18 1.93048 -0.00021 -0.00224 0.00046 -0.00178 1.92870 A19 1.90729 -0.00007 0.00121 -0.00101 0.00020 1.90749 A20 1.88906 0.00019 0.00035 0.00113 0.00148 1.89054 A21 1.91294 0.00049 0.00248 -0.00062 0.00186 1.91480 A22 1.92661 0.00008 -0.00455 0.00370 -0.00085 1.92576 A23 1.86667 -0.00043 0.00150 -0.00260 -0.00110 1.86557 A24 1.90127 -0.00090 -0.00089 -0.00002 -0.00091 1.90036 A25 1.92502 0.00010 -0.00041 -0.00016 -0.00057 1.92446 A26 1.93125 0.00069 0.00190 -0.00030 0.00160 1.93285 A27 1.96026 0.00058 -0.00135 0.00130 -0.00004 1.96022 A28 1.93998 -0.00075 -0.00576 0.00282 -0.00293 1.93705 A29 1.87769 -0.00003 0.00251 -0.00177 0.00073 1.87842 A30 1.91428 0.00010 0.00084 -0.00111 -0.00024 1.91404 A31 1.88909 0.00007 0.00277 -0.00027 0.00251 1.89159 A32 1.87973 0.00003 0.00133 -0.00117 0.00016 1.87989 A33 1.93775 -0.00030 -0.00165 -0.00011 -0.00176 1.93599 A34 1.91639 0.00026 0.00123 0.00056 0.00179 1.91818 A35 1.93293 0.00014 0.00016 -0.00005 0.00011 1.93303 A36 1.89232 0.00000 0.00047 -0.00015 0.00032 1.89263 A37 1.89736 -0.00002 -0.00056 -0.00035 -0.00091 1.89645 A38 1.88585 -0.00009 0.00040 0.00009 0.00050 1.88634 A39 1.97854 0.00026 0.00068 -0.00026 0.00044 1.97898 A40 2.13525 -0.00023 -0.00141 0.00030 -0.00108 2.13418 A41 2.16878 -0.00002 0.00102 -0.00010 0.00095 2.16973 A42 1.93051 0.00013 -0.00029 0.00061 0.00032 1.93083 A43 2.10113 -0.00001 0.00111 -0.00043 0.00068 2.10181 A44 2.25132 -0.00012 -0.00083 -0.00014 -0.00097 2.25034 A45 1.98824 -0.00018 0.00107 -0.00123 -0.00015 1.98808 A46 2.09083 -0.00021 -0.00105 0.00053 -0.00052 2.09031 A47 2.20400 0.00039 -0.00002 0.00069 0.00067 2.20467 A48 2.11361 0.00040 0.00066 0.00036 0.00102 2.11463 A49 2.09794 -0.00007 -0.00061 0.00038 -0.00023 2.09772 A50 2.07163 -0.00033 -0.00005 -0.00074 -0.00079 2.07084 A51 2.11036 0.00019 -0.00004 0.00043 0.00039 2.11075 A52 2.10014 -0.00025 -0.00045 -0.00050 -0.00095 2.09919 A53 2.07260 0.00005 0.00048 0.00006 0.00054 2.07313 A54 2.09055 0.00041 0.00062 0.00053 0.00116 2.09171 A55 2.09613 0.00017 0.00070 0.00041 0.00111 2.09725 A56 2.09647 -0.00058 -0.00133 -0.00095 -0.00227 2.09420 A57 2.09481 0.00032 0.00030 0.00047 0.00077 2.09558 A58 2.09531 0.00053 0.00085 0.00067 0.00153 2.09683 A59 2.09306 -0.00085 -0.00115 -0.00114 -0.00230 2.09077 A60 2.09021 0.00058 0.00092 0.00079 0.00171 2.09193 A61 2.09606 -0.00059 -0.00126 -0.00094 -0.00219 2.09387 A62 2.09690 0.00001 0.00033 0.00015 0.00048 2.09738 A63 2.11051 -0.00001 -0.00031 0.00013 -0.00018 2.11033 A64 2.08685 -0.00032 -0.00103 -0.00039 -0.00142 2.08543 A65 2.08579 0.00033 0.00135 0.00025 0.00160 2.08739 A66 2.10048 0.00003 0.00076 -0.00124 -0.00048 2.10000 A67 2.15033 -0.00039 -0.00096 0.00055 -0.00041 2.14992 A68 2.03236 0.00036 0.00018 0.00067 0.00085 2.03321 A69 2.09313 -0.00010 0.00064 -0.00045 0.00018 2.09332 A70 2.09162 -0.00010 -0.00104 0.00007 -0.00097 2.09066 A71 2.09842 0.00019 0.00040 0.00038 0.00079 2.09921 A72 2.06351 0.00025 0.00151 -0.00019 0.00131 2.06482 A73 2.07165 -0.00011 0.00015 -0.00021 -0.00006 2.07159 A74 2.14802 -0.00014 -0.00166 0.00041 -0.00125 2.14677 A75 2.05450 0.00009 0.00120 -0.00021 0.00099 2.05549 A76 2.10951 -0.00027 -0.00207 0.00011 -0.00196 2.10754 A77 2.11918 0.00018 0.00087 0.00011 0.00098 2.12015 A78 2.08074 -0.00003 -0.00024 0.00010 -0.00013 2.08061 A79 2.11556 0.00023 0.00109 0.00014 0.00123 2.11679 A80 2.08689 -0.00020 -0.00085 -0.00025 -0.00110 2.08579 A81 2.08239 -0.00009 0.00018 0.00021 0.00039 2.08278 A82 2.04318 0.00026 -0.00006 0.00030 0.00025 2.04342 A83 2.15762 -0.00018 -0.00012 -0.00052 -0.00064 2.15698 A84 3.14097 0.00002 -0.00037 0.00212 0.00174 3.14272 A85 3.14590 -0.00021 -0.00263 -0.00132 -0.00395 3.14195 D1 0.00519 -0.00027 -0.00393 -0.00228 -0.00621 -0.00102 D2 3.11064 0.00008 0.00864 -0.00413 0.00451 3.11516 D3 0.00354 0.00021 0.00221 0.00227 0.00448 0.00802 D4 -3.11700 0.00010 0.00263 0.00071 0.00334 -3.11366 D5 1.32258 -0.00017 -0.02207 0.00472 -0.01735 1.30523 D6 -0.77163 0.00058 -0.01969 0.00282 -0.01687 -0.78850 D7 -2.87371 -0.00004 -0.02031 0.00266 -0.01764 -2.89135 D8 -0.00428 0.00006 0.00099 0.00028 0.00127 -0.00302 D9 3.14021 0.00007 -0.00276 0.00247 -0.00031 3.13990 D10 0.00306 -0.00000 -0.00024 -0.00039 -0.00063 0.00244 D11 -3.12286 -0.00013 -0.00361 -0.00009 -0.00371 -3.12657 D12 3.14144 -0.00001 0.00393 -0.00281 0.00112 -3.14062 D13 0.01552 -0.00014 0.00056 -0.00252 -0.00196 0.01355 D14 -1.63320 -0.00002 -0.00913 0.00505 -0.00407 -1.63727 D15 2.49342 0.00010 -0.00676 0.00388 -0.00288 2.49054 D16 0.46658 -0.00006 -0.00838 0.00366 -0.00472 0.46186 D17 1.51195 -0.00001 -0.01374 0.00773 -0.00601 1.50594 D18 -0.64462 0.00011 -0.01137 0.00656 -0.00481 -0.64943 D19 -2.67147 -0.00005 -0.01299 0.00634 -0.00665 -2.67812 D20 0.00426 -0.00010 -0.00145 -0.00008 -0.00154 0.00272 D21 3.13707 0.00002 -0.00036 0.00051 0.00015 3.13722 D22 -0.00251 0.00009 0.00133 -0.00015 0.00118 -0.00133 D23 -3.13516 -0.00002 0.00021 -0.00075 -0.00054 -3.13569 D24 -0.00043 -0.00005 -0.00060 0.00032 -0.00029 -0.00072 D25 3.12488 0.00009 0.00288 0.00005 0.00292 3.12780 D26 -0.01247 0.00026 0.00453 0.00163 0.00617 -0.00631 D27 -3.11712 -0.00010 -0.00829 0.00351 -0.00476 -3.12188 D28 0.01549 -0.00010 -0.00280 0.00016 -0.00264 0.01284 D29 -3.14140 -0.00011 -0.00244 -0.00071 -0.00315 3.13864 D30 0.95229 -0.00008 0.00539 -0.01522 -0.00984 0.94246 D31 3.06191 -0.00024 0.00078 -0.01108 -0.01031 3.05160 D32 -1.09843 0.00009 0.00230 -0.01158 -0.00927 -1.10771 D33 3.08796 -0.00008 0.00540 -0.01460 -0.00921 3.07876 D34 -1.08561 -0.00025 0.00078 -0.01046 -0.00968 -1.09528 D35 1.03724 0.00009 0.00231 -0.01095 -0.00865 1.02859 D36 -1.11724 -0.00002 0.00522 -0.01357 -0.00835 -1.12559 D37 0.99237 -0.00018 0.00061 -0.00943 -0.00882 0.98355 D38 3.11522 0.00015 0.00213 -0.00992 -0.00779 3.10743 D39 -1.12377 0.00057 0.03045 0.00697 0.03742 -1.08635 D40 1.02836 0.00056 0.02633 0.00857 0.03490 1.06325 D41 3.08234 0.00017 0.02621 0.00768 0.03389 3.11623 D42 3.05821 0.00049 0.03075 0.00547 0.03623 3.09444 D43 -1.07285 0.00048 0.02663 0.00708 0.03370 -1.03915 D44 0.98113 0.00009 0.02651 0.00618 0.03269 1.01383 D45 0.93915 0.00053 0.03063 0.00588 0.03652 0.97567 D46 3.09128 0.00052 0.02652 0.00748 0.03399 3.12527 D47 -1.13792 0.00012 0.02640 0.00659 0.03298 -1.10494 D48 -0.01519 -0.00007 -0.00442 0.01310 0.00869 -0.00650 D49 3.13235 0.00005 -0.00367 0.01715 0.01348 -3.13735 D50 2.06391 0.00032 -0.00077 0.01072 0.00995 2.07386 D51 -1.07174 0.00043 -0.00002 0.01477 0.01475 -1.05699 D52 -2.11430 -0.00030 -0.00091 0.01039 0.00948 -2.10482 D53 1.03324 -0.00018 -0.00017 0.01444 0.01427 1.04751 D54 1.04516 -0.00037 -0.00827 -0.00077 -0.00904 1.03612 D55 3.13749 -0.00038 -0.00795 -0.00066 -0.00861 3.12888 D56 -1.06445 -0.00024 -0.00656 -0.00022 -0.00679 -1.07123 D57 -1.12130 0.00012 -0.00052 -0.00452 -0.00505 -1.12635 D58 0.97103 0.00011 -0.00019 -0.00441 -0.00461 0.96642 D59 3.05228 0.00025 0.00119 -0.00398 -0.00279 3.04949 D60 3.11553 -0.00001 -0.00419 -0.00235 -0.00654 3.10900 D61 -1.07532 -0.00003 -0.00386 -0.00224 -0.00610 -1.08142 D62 1.00593 0.00012 -0.00248 -0.00180 -0.00428 1.00165 D63 2.34950 -0.00037 0.00108 -0.00806 -0.00698 2.34253 D64 -0.83224 0.00003 0.01503 -0.01011 0.00492 -0.82731 D65 -1.75544 -0.00009 -0.00406 -0.00521 -0.00927 -1.76471 D66 1.34600 0.00031 0.00990 -0.00726 0.00264 1.34864 D67 0.29676 0.00006 0.00049 -0.00680 -0.00631 0.29044 D68 -2.88498 0.00046 0.01445 -0.00886 0.00559 -2.87939 D69 -0.01121 -0.00011 -0.00023 -0.00187 -0.00211 -0.01332 D70 -3.13634 -0.00010 -0.00062 -0.00093 -0.00155 -3.13790 D71 3.10702 0.00002 -0.00067 -0.00015 -0.00082 3.10620 D72 -0.01811 0.00003 -0.00105 0.00079 -0.00026 -0.01837 D73 2.86285 0.00006 -0.00596 0.00413 -0.00184 2.86101 D74 -0.28155 0.00006 -0.00611 0.00406 -0.00205 -0.28360 D75 -0.29609 0.00005 -0.00554 0.00312 -0.00242 -0.29851 D76 2.84270 0.00005 -0.00568 0.00306 -0.00263 2.84007 D77 3.12878 -0.00000 -0.00112 0.00036 -0.00077 3.12802 D78 -0.02705 -0.00005 -0.00227 -0.00028 -0.00255 -0.02960 D79 -0.01005 -0.00000 -0.00098 0.00042 -0.00056 -0.01061 D80 3.11731 -0.00005 -0.00213 -0.00021 -0.00234 3.11496 D81 -3.13115 0.00001 0.00109 -0.00008 0.00101 -3.13014 D82 0.00175 0.00004 0.00164 0.00001 0.00165 0.00340 D83 0.00770 0.00001 0.00095 -0.00014 0.00081 0.00851 D84 3.14060 0.00004 0.00150 -0.00005 0.00145 -3.14113 D85 0.00610 -0.00002 0.00017 -0.00045 -0.00028 0.00582 D86 3.13922 -0.00003 -0.00019 -0.00053 -0.00072 3.13850 D87 -3.12148 0.00003 0.00131 0.00018 0.00149 -3.11999 D88 0.01165 0.00002 0.00094 0.00010 0.00104 0.01269 D89 3.13943 0.00002 0.00082 -0.00008 0.00075 3.14017 D90 0.00034 0.00003 0.00068 0.00020 0.00089 0.00123 D91 0.00630 0.00003 0.00118 -0.00001 0.00118 0.00748 D92 -3.13278 0.00003 0.00104 0.00027 0.00132 -3.13146 D93 3.14146 -0.00001 -0.00086 0.00035 -0.00050 3.14095 D94 0.00346 -0.00003 -0.00114 -0.00010 -0.00124 0.00222 D95 -0.00265 -0.00001 -0.00072 0.00008 -0.00064 -0.00329 D96 -3.14064 -0.00004 -0.00100 -0.00038 -0.00138 3.14116 D97 -0.00146 -0.00001 -0.00010 -0.00011 -0.00021 -0.00167 D98 -3.13436 -0.00003 -0.00065 -0.00019 -0.00084 -3.13520 D99 3.13654 0.00002 0.00018 0.00035 0.00052 3.13706 D100 0.00363 -0.00000 -0.00037 0.00026 -0.00010 0.00353 D101 -3.13418 0.00003 0.00028 0.00139 0.00167 -3.13251 D102 0.01091 -0.00001 -0.00152 0.00179 0.00027 0.01118 D103 0.00185 -0.00008 -0.00043 -0.00239 -0.00281 -0.00096 D104 -3.13625 -0.00012 -0.00222 -0.00199 -0.00421 -3.14046 D105 -0.00451 -0.00007 -0.00230 0.00055 -0.00175 -0.00626 D106 3.13551 -0.00003 -0.00081 -0.00143 -0.00224 3.13327 D107 -3.14036 0.00005 -0.00158 0.00446 0.00287 -3.13749 D108 -0.00035 0.00008 -0.00009 0.00248 0.00239 0.00204 D109 3.13952 0.00004 0.00051 0.00101 0.00153 3.14104 D110 -0.00226 0.00004 0.00088 0.00072 0.00160 -0.00066 D111 -0.00558 0.00008 0.00231 0.00062 0.00293 -0.00266 D112 3.13582 0.00007 0.00268 0.00033 0.00301 3.13883 D113 -3.14078 0.00001 -0.00039 0.00074 0.00035 -3.14043 D114 0.00116 -0.00002 -0.00030 -0.00042 -0.00072 0.00044 D115 0.00100 0.00002 -0.00077 0.00103 0.00027 0.00126 D116 -3.14025 -0.00001 -0.00067 -0.00013 -0.00080 -3.14105 D117 0.00055 -0.00002 0.00022 -0.00100 -0.00077 -0.00022 D118 -3.14085 -0.00001 0.00071 -0.00153 -0.00083 3.14151 D119 -3.14139 0.00001 0.00013 0.00017 0.00030 -3.14109 D120 0.00039 0.00002 0.00061 -0.00036 0.00025 0.00064 D121 3.13918 0.00000 0.00165 -0.00273 -0.00107 3.13811 D122 -0.00087 -0.00003 0.00019 -0.00079 -0.00060 -0.00147 D123 -0.00260 -0.00000 0.00118 -0.00220 -0.00102 -0.00362 D124 3.14053 -0.00004 -0.00028 -0.00026 -0.00054 3.13999 Item Value Threshold Converged? Maximum Force 0.001933 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.177988 0.001800 NO RMS Displacement 0.047438 0.001200 NO Predicted change in Energy=-1.127739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947731 8.017878 6.733592 2 9 0 -1.991962 10.824858 2.744602 3 9 0 2.403546 9.299603 -0.075812 4 8 0 1.116014 8.448390 4.470512 5 7 0 1.110636 11.279919 5.071491 6 7 0 2.106751 11.093968 5.979307 7 7 0 2.647534 12.758573 4.548626 8 7 0 -0.477343 7.369795 6.513484 9 7 0 3.732312 4.086455 11.983477 10 6 0 3.001072 11.999238 5.622841 11 6 0 1.455454 12.277561 4.231685 12 6 0 -0.097146 10.466319 5.102585 13 6 0 -0.038807 9.213138 4.171052 14 6 0 -1.339689 8.351068 4.393549 15 6 0 -1.395589 7.123892 3.460825 16 6 0 -1.451859 7.902013 5.832096 17 6 0 -2.163379 7.296652 8.090122 18 6 0 -0.851226 7.025176 7.801176 19 6 0 2.960072 4.585192 11.281303 20 6 0 0.131947 6.406525 8.707496 21 6 0 -0.092188 6.349195 10.093225 22 6 0 0.828431 5.751899 10.939834 23 6 0 2.007180 5.200387 10.412882 24 6 0 2.247184 5.258392 9.032044 25 6 0 1.317449 5.856536 8.193935 26 6 0 0.081498 9.646146 2.705566 27 6 0 1.197746 9.274746 1.948830 28 6 0 1.303400 9.679199 0.629271 29 6 0 0.342501 10.449952 -0.002312 30 6 0 -0.774385 10.828632 0.737382 31 6 0 -0.879104 10.424854 2.057623 32 1 0 3.931856 12.119859 6.156072 33 1 0 0.820238 12.620985 3.430649 34 1 0 0.945182 7.981163 5.310319 35 1 0 -2.198564 8.987282 4.176663 36 1 0 -2.711549 7.102001 8.997841 37 1 0 -0.985703 6.786937 10.520225 38 1 0 0.644357 5.717255 12.006139 39 1 0 3.155443 4.834351 8.622627 40 1 0 1.504000 5.893655 7.129146 41 1 0 1.973389 8.671114 2.397247 42 1 0 0.462027 10.745377 -1.036514 43 1 0 -1.560200 11.431195 0.300222 44 1 0 -0.945589 11.096960 4.840988 45 1 0 -0.217265 10.142046 6.134309 46 1 0 -0.534446 6.473546 3.620610 47 1 0 -2.303110 6.549485 3.656370 48 1 0 -1.409740 7.433649 2.414760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970379 0.000000 3 F 8.754825 5.440738 0.000000 4 O 4.671284 4.276199 4.801183 0.000000 5 N 5.465696 3.904819 5.664626 2.894609 0.000000 6 N 5.964819 5.228307 6.322365 3.202672 1.360498 7 N 7.652140 5.340288 5.780089 4.574859 2.195873 8 N 2.563450 5.332542 7.445972 2.806401 4.459831 9 N 9.361643 12.787893 13.204884 9.072824 10.314779 10 C 7.243842 5.881651 6.334012 4.182084 2.096462 11 C 6.617588 4.025723 5.321808 3.851598 1.348874 12 C 4.096448 3.046139 5.867749 2.437891 1.456588 13 C 4.056735 2.906410 4.899838 1.417084 2.530532 14 C 2.858779 3.043702 5.906497 2.458836 3.878385 15 C 3.730867 3.816515 5.628049 3.013621 5.113509 16 C 1.750358 4.285715 7.191716 2.957433 4.307569 17 C 1.724978 6.407199 9.568233 5.018216 5.974758 18 C 2.553532 6.427114 8.821195 4.121758 5.422446 19 C 8.207749 11.676101 12.309323 8.044359 9.316735 20 C 3.997145 7.719375 9.522423 4.805167 6.158598 21 C 4.714420 8.811524 10.878552 6.122195 7.139793 22 C 6.089872 10.042478 11.679540 7.014692 8.066976 23 C 6.784289 10.316508 11.268246 6.830480 8.142172 24 C 6.315440 9.406797 9.965383 5.680070 7.296335 25 C 4.999576 8.082800 9.023471 4.541163 6.261431 26 C 5.296459 2.385398 3.639788 2.370628 3.053841 27 C 6.454351 3.634602 2.356639 2.654887 3.712050 28 C 7.621997 4.080021 1.360718 4.037962 4.725757 29 C 7.881181 3.624336 2.361485 4.960921 5.198303 30 C 6.969814 2.347646 3.619179 4.814086 4.747785 31 C 5.651322 1.367624 4.073515 3.702559 3.711281 32 H 8.030473 6.957499 7.008991 4.924405 3.137053 33 H 6.804088 3.406641 5.082687 4.310377 2.138960 34 H 4.145097 4.826626 5.733717 0.976094 3.311527 35 H 2.835292 2.338838 6.273794 3.370932 4.124040 36 H 2.453862 7.313034 10.645413 6.079449 6.890597 37 H 4.438847 8.819165 11.405108 6.616394 7.366833 38 H 6.782014 10.900177 12.724051 8.029148 8.902246 39 H 7.138069 9.845462 9.806460 5.870316 7.637876 40 H 4.948404 7.467445 8.020042 3.707497 5.779318 41 H 6.591512 4.525845 2.587673 2.254579 3.834290 42 H 8.912926 4.508350 2.604363 6.002599 6.165562 43 H 7.413786 2.555202 4.516233 5.783646 5.470032 44 H 4.131739 2.358765 6.214669 3.376741 2.077178 45 H 3.510936 3.886631 6.792935 2.722926 2.046378 46 H 4.230788 4.671794 5.502901 2.710417 5.283235 47 H 3.470016 4.382573 6.606431 3.994882 6.002769 48 H 4.621586 3.456598 4.921979 3.411048 5.310773 6 7 8 9 10 6 N 0.000000 7 N 2.260576 0.000000 8 N 4.564247 6.531803 0.000000 9 N 9.370044 11.474292 7.643450 0.000000 10 C 1.321511 1.362173 5.858699 10.178631 0.000000 11 C 2.208906 1.323963 5.747041 11.505154 2.098026 12 C 2.453517 3.618641 3.423982 10.134796 3.495634 13 C 3.377977 4.464201 3.012842 10.076616 4.371602 14 C 4.681462 5.945427 2.490113 10.075670 5.801940 15 C 5.862648 7.019956 3.197245 10.399855 6.911869 16 C 4.782672 6.483710 1.302777 8.903572 6.054720 17 C 6.091729 8.094421 2.309514 7.760332 7.407654 18 C 5.350131 7.462724 1.384450 6.865606 6.657825 19 C 8.438215 10.593902 6.503993 1.156781 9.326733 20 C 5.771913 7.998305 2.472410 5.392347 7.001815 21 C 6.653760 8.906670 3.742260 4.829063 7.840636 22 C 7.401259 9.656612 4.890318 3.506482 8.486462 23 C 7.375690 9.587791 5.107298 2.585283 8.375959 24 C 6.587326 8.747230 4.268982 3.505710 7.591444 25 C 5.740929 7.918050 2.887065 4.829635 6.868617 26 C 4.112812 4.434931 4.471501 11.415702 4.750942 27 C 4.514488 4.582343 5.222148 11.577415 4.916624 28 C 5.591944 5.162420 6.567218 12.887839 5.761979 29 C 6.269538 5.599460 7.253628 13.987282 6.411758 30 C 5.987414 5.473552 6.739076 13.865133 6.284274 31 C 4.974199 4.908005 5.417518 12.647650 5.499567 32 H 2.101120 2.154373 6.490908 9.926431 1.079465 33 H 3.237678 2.146582 6.225961 12.428565 3.154094 34 H 3.389151 5.128531 1.960855 8.213883 4.524299 35 H 5.120878 6.151882 3.322590 10.960828 6.180576 36 H 6.947184 8.972853 3.351928 7.715625 8.246672 37 H 6.980954 9.193521 4.080702 5.629687 8.188213 38 H 8.207943 10.450233 5.844515 3.492203 9.260880 39 H 6.875296 8.924615 4.906536 3.491051 7.769051 40 H 5.359915 7.422523 2.546321 5.638783 6.464389 41 H 4.326565 4.668000 4.964164 10.770734 4.747314 42 H 7.214457 6.326388 8.323428 14.985199 7.236430 43 H 6.768476 6.125022 7.501478 14.780200 7.032648 44 H 3.257693 3.969505 4.111965 11.047402 4.123292 45 H 2.516194 4.191381 2.810123 9.299575 3.750794 46 H 5.821312 7.105474 3.029066 9.687154 6.858723 47 H 6.745016 7.991106 3.488472 10.575138 7.855009 48 H 6.202390 7.026355 4.203925 11.366827 7.112780 11 12 13 14 15 11 C 0.000000 12 C 2.539612 0.000000 13 C 3.409865 1.562568 0.000000 14 C 4.822486 2.553612 1.576377 0.000000 15 C 5.939948 3.943749 2.590411 1.542420 0.000000 16 C 5.491739 2.990502 2.544569 1.511175 2.496311 17 C 7.265875 4.820942 4.852405 3.931273 4.695715 18 C 6.756448 4.437623 4.315669 3.688970 4.375468 19 C 10.541988 9.061500 8.998156 8.950470 9.304657 20 C 7.500241 5.434132 5.337186 4.955511 5.511401 21 C 8.479290 6.469716 6.578537 6.168473 6.803509 22 C 9.379589 7.560154 7.651712 7.369550 7.922387 23 C 9.412650 7.769008 7.697316 7.573684 7.975576 24 C 8.540434 6.932462 6.670458 6.629173 6.912913 25 C 7.546392 5.727794 5.412005 5.265549 5.600812 26 C 3.337835 2.539744 1.532847 2.558572 3.018935 27 C 3.780838 3.611476 2.543841 3.642583 3.692924 28 C 4.444322 4.753065 3.816143 4.787447 4.672455 29 C 4.744002 5.123820 4.369448 5.153511 5.106559 30 C 4.391097 4.432259 3.865357 4.452578 4.639842 31 C 3.689070 3.144038 2.577002 3.157417 3.623822 32 H 3.140176 4.480724 5.306175 6.715614 7.784967 33 H 1.078470 2.877420 3.591598 4.881051 5.926958 34 H 4.459021 2.702888 1.945232 2.489565 3.103989 35 H 4.917398 2.731454 2.171542 1.090631 2.151608 36 H 8.177198 5.772933 5.907482 4.964038 5.691290 37 H 8.697812 6.608949 6.862584 6.333085 7.079314 38 H 10.204784 8.412044 8.606770 8.296079 8.897325 39 H 8.807480 7.395207 7.013810 7.103422 7.252454 40 H 7.010841 5.251655 4.706330 4.648541 4.835047 41 H 4.079201 3.850809 2.736623 3.881255 3.856825 42 H 5.575699 6.170826 5.451361 6.201975 6.065637 43 H 5.026620 5.112162 4.713569 5.127488 5.345032 44 H 2.744099 1.089035 2.195416 2.809882 4.229967 45 H 3.313365 1.088135 2.179242 2.738190 4.200622 46 H 6.166012 4.281322 2.837959 2.184248 1.090893 47 H 6.875220 4.722225 3.533697 2.171938 1.091685 48 H 5.913885 4.259624 2.851421 2.182240 1.091055 16 17 18 19 20 16 C 0.000000 17 C 2.443645 0.000000 18 C 2.237605 1.370742 0.000000 19 C 7.756306 6.617054 5.708835 0.000000 20 C 3.607333 2.538109 1.473355 4.235567 0.000000 21 C 4.734677 3.033138 2.507305 3.720151 1.404908 22 C 5.992637 4.411128 3.780696 2.453915 2.428366 23 C 6.344079 5.213743 4.280345 1.428503 2.807065 24 C 5.559794 4.949221 3.773156 2.453686 2.428532 25 C 4.175084 3.768405 2.494621 3.721070 1.404154 26 C 3.894660 6.289121 5.805575 10.365457 6.820620 27 C 4.897403 7.274990 6.596120 10.592108 7.419042 28 C 6.149735 8.565009 7.944965 11.923055 8.794340 29 C 6.614533 9.039371 8.605144 12.983337 9.604915 30 C 5.914405 8.274477 8.023052 12.810190 9.159650 31 C 4.575962 6.915638 6.674353 11.572260 7.835177 32 H 6.846866 8.009730 7.179139 9.164254 7.320605 33 H 5.761777 7.678618 7.294407 11.436154 8.181587 34 H 2.454450 4.225992 3.216420 7.158564 3.831663 35 H 2.115617 4.263171 4.336159 9.821702 5.711395 36 H 3.499825 1.078115 2.213303 6.611793 2.941675 37 H 4.841410 2.748114 2.732777 4.582146 2.163294 38 H 6.876488 5.070805 4.650714 2.677590 3.408622 39 H 6.198778 5.885266 4.639816 2.677462 3.408880 40 H 3.801703 4.042468 2.697972 4.590493 2.153313 41 H 4.911418 7.170134 6.315854 9.828262 6.952590 42 H 7.676294 10.103561 9.678290 13.997025 10.671472 43 H 6.562659 8.839729 8.728112 13.707105 9.939462 44 H 3.383236 5.146088 5.034981 9.956654 6.173422 45 H 2.575520 3.963436 3.590993 8.213747 4.549434 46 H 2.787981 4.827780 4.228684 8.629237 5.130787 47 H 2.699583 4.498437 4.417427 9.470962 5.609261 48 H 3.449540 5.726821 5.430678 10.287106 6.559749 21 22 23 24 25 21 C 0.000000 22 C 1.386020 0.000000 23 C 2.414392 1.404028 0.000000 24 C 2.790809 2.428183 1.402741 0.000000 25 C 2.416007 2.791066 2.414537 1.387303 0.000000 26 C 8.091820 9.139270 9.103612 7.997931 6.783135 27 C 8.749511 9.663592 9.428455 8.210014 7.120381 28 C 10.129315 11.043414 10.783047 9.541533 8.475676 29 C 10.905275 11.917987 11.781569 10.592436 9.446082 30 C 10.395313 11.507922 11.533844 10.438336 9.203135 31 C 9.044398 10.180662 10.268206 9.225430 7.959190 32 H 8.061927 8.547897 8.348886 7.628175 7.086411 33 H 9.195531 10.177047 10.257957 9.360533 8.288177 34 H 5.159035 6.055963 5.907343 4.791651 3.601092 35 H 6.811903 8.085227 8.421359 7.565978 6.188893 36 H 2.937283 4.257414 5.280614 5.290472 4.293049 37 H 1.082736 2.130366 3.389102 3.873331 3.403202 38 H 2.145015 1.082630 2.159376 3.409523 3.873674 39 H 3.873566 3.409740 2.158125 1.082759 2.146360 40 H 3.397219 3.872704 3.393632 2.139369 1.081645 41 H 8.299758 9.099920 8.734844 7.466067 6.477167 42 H 11.979343 12.980832 12.814956 11.604725 10.480158 43 H 11.130349 12.294767 12.402220 11.350963 10.083074 44 H 7.131308 8.301371 8.633332 7.864326 6.620093 45 H 5.484011 6.592416 6.904661 6.190351 4.996299 46 H 6.488897 7.479923 7.363135 6.204649 4.972476 47 H 6.808920 7.968158 8.127061 7.160304 5.846206 48 H 7.865800 8.972992 8.979575 7.867228 6.582075 26 27 28 29 30 26 C 0.000000 27 C 1.398783 0.000000 28 C 2.409385 1.384190 0.000000 29 C 2.836693 2.433004 1.384300 0.000000 30 C 2.450420 2.787735 2.376989 1.392114 0.000000 31 C 1.396056 2.376529 2.712843 2.395053 1.384571 32 H 5.731537 5.768094 6.588712 7.321049 7.292337 33 H 3.149786 3.679077 4.090876 4.089846 3.606804 34 H 3.209807 3.610645 4.992380 5.889159 5.654798 35 H 2.792295 4.071952 5.032543 5.104924 4.153012 36 H 7.339381 8.348171 9.633002 10.076644 9.266907 37 H 8.389452 9.188332 10.556332 11.220766 10.586972 38 H 10.112055 10.682295 12.065010 12.910942 12.454874 39 H 8.222781 8.251621 9.528712 10.669452 10.656080 40 H 5.972668 6.193645 7.524557 8.542050 8.390452 41 H 2.150581 1.080311 2.142629 3.403226 3.867854 42 H 3.918708 3.408272 2.149298 1.082190 2.163875 43 H 3.415735 3.869682 3.373124 2.162090 1.082449 44 H 2.778452 4.034714 4.980618 5.053252 4.115931 45 H 3.477278 4.502522 5.729930 6.169787 5.468876 46 H 3.358881 3.693516 4.754156 5.450358 5.228513 47 H 4.022399 4.753813 5.653791 5.966478 5.400796 48 H 2.683934 3.225788 3.948619 4.243897 3.839685 31 32 33 34 35 31 C 0.000000 32 H 6.543369 0.000000 33 H 3.097734 4.166681 0.000000 34 H 4.458664 5.173425 5.007666 0.000000 35 H 2.880611 7.163320 4.782624 3.490071 0.000000 36 H 7.909857 8.797124 8.598042 5.267108 5.202038 37 H 9.212027 8.465712 9.357330 5.683099 6.823000 38 H 11.111048 9.274926 11.010515 7.074586 8.948518 39 H 9.520009 7.730804 9.645801 5.075339 8.104248 40 H 7.206337 6.753293 7.707359 2.824553 5.656560 41 H 3.365660 5.464266 4.242541 3.165317 4.546589 42 H 3.387485 8.103223 4.858165 6.939496 6.111208 43 H 2.136602 8.057786 4.108729 6.578809 4.626771 44 H 2.864135 5.154149 2.725776 3.674708 2.542048 45 H 4.139733 4.596458 3.811998 2.588370 3.015196 46 H 4.263162 7.632645 6.297798 2.705055 3.065511 47 H 4.427445 8.726533 6.831498 3.916204 2.494893 48 H 3.058828 8.030606 5.737010 3.772227 2.477967 36 37 38 39 40 36 H 0.000000 37 H 2.322814 0.000000 38 H 4.714815 2.451378 0.000000 39 H 6.301160 4.956063 4.305023 0.000000 40 H 4.766862 4.300697 4.955317 2.465740 0.000000 41 H 8.244913 8.848114 10.140138 7.407655 5.506857 42 H 11.137058 12.301357 13.979487 11.640177 9.555256 43 H 9.783460 11.240446 13.211270 11.619727 9.310632 44 H 6.029738 7.129631 9.099920 8.386866 6.189550 45 H 4.864477 5.575259 7.402672 6.763025 4.690552 46 H 5.835181 6.921454 8.501684 6.428251 4.098946 47 H 5.385481 6.993172 8.893751 7.576358 5.194649 48 H 6.718754 8.142273 9.957905 8.132335 5.752122 41 42 43 44 45 41 H 0.000000 42 H 4.286898 0.000000 43 H 4.949930 2.519249 0.000000 44 H 4.514092 6.053927 4.594346 0.000000 45 H 4.574739 7.228151 6.123884 1.764935 0.000000 46 H 3.551782 6.397680 6.054373 4.799407 4.458383 47 H 4.937119 6.875657 5.970489 4.891391 4.837089 48 H 3.602386 5.136375 4.524851 4.418355 4.753153 46 47 48 46 H 0.000000 47 H 1.770655 0.000000 48 H 1.772573 1.766764 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2260391 0.0706842 0.0648098 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5356350306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.005304 0.001800 0.001693 Rot= 1.000000 0.000110 -0.000097 -0.000020 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2853 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 733 45. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82266980 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037303 0.000061161 -0.000113095 2 9 -0.000203573 -0.000145107 0.000080038 3 9 -0.000359107 0.000129380 0.000173294 4 8 -0.000669578 -0.000344243 0.000663893 5 7 -0.000345843 -0.000617077 0.000153528 6 7 -0.000057014 0.000012383 -0.000123206 7 7 -0.000278656 -0.000254510 0.000078301 8 7 0.000091254 -0.000015741 -0.000277181 9 7 -0.000336568 0.000168587 -0.000204838 10 6 0.000100936 0.000179109 -0.000116670 11 6 0.000243036 0.000363297 0.000142968 12 6 0.000352546 0.000102278 0.000063368 13 6 -0.000041393 0.000089711 0.000137164 14 6 0.000403178 0.000125353 0.000035101 15 6 0.000009196 0.000006521 0.000072710 16 6 -0.000003653 -0.000111843 0.000071390 17 6 -0.000032367 0.000106293 0.000079253 18 6 0.000158386 -0.000076938 -0.000182930 19 6 0.000548606 -0.000272531 0.000318467 20 6 0.000106455 -0.000028147 -0.000006499 21 6 0.000128075 -0.000122470 -0.000218179 22 6 0.000055510 0.000016123 -0.000342906 23 6 -0.000038374 -0.000008807 0.000060335 24 6 -0.000314268 0.000114070 0.000202558 25 6 -0.000164527 0.000105599 0.000084949 26 6 0.000011066 -0.000100025 -0.000116108 27 6 0.000022921 -0.000130410 -0.000057036 28 6 0.000278635 -0.000086609 -0.000233840 29 6 0.000130698 -0.000030737 -0.000060325 30 6 -0.000028711 -0.000029026 0.000061497 31 6 0.000023642 0.000080049 -0.000049611 32 1 0.000022100 0.000002851 0.000010611 33 1 0.000055003 0.000028957 -0.000135042 34 1 0.000200177 0.000321780 -0.000288715 35 1 -0.000113970 0.000269429 -0.000171654 36 1 0.000008150 0.000024844 -0.000010987 37 1 -0.000043692 0.000055106 -0.000008448 38 1 0.000096902 -0.000047402 0.000033070 39 1 0.000034722 -0.000011578 0.000080692 40 1 -0.000059042 0.000051520 -0.000022697 41 1 -0.000010518 0.000083961 0.000046703 42 1 0.000047716 -0.000029945 0.000028911 43 1 -0.000055581 0.000006443 0.000041140 44 1 -0.000017420 0.000025561 -0.000128034 45 1 0.000039402 -0.000043366 0.000153387 46 1 0.000015677 0.000037100 -0.000010046 47 1 -0.000030466 -0.000075864 0.000007161 48 1 0.000057633 0.000014913 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669578 RMS 0.000177480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728993 RMS 0.000139892 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= -1.06D-04 DEPred=-1.13D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.2426D-01 3.6376D-01 Trust test= 9.38D-01 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00577 0.00678 0.00776 Eigenvalues --- 0.00988 0.01096 0.01217 0.01470 0.01573 Eigenvalues --- 0.01630 0.01680 0.01761 0.01799 0.01900 Eigenvalues --- 0.02025 0.02055 0.02074 0.02116 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02159 0.02187 Eigenvalues --- 0.02190 0.02195 0.02200 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02284 0.02319 0.02431 Eigenvalues --- 0.02476 0.02517 0.02746 0.03992 0.04388 Eigenvalues --- 0.04913 0.05330 0.05346 0.05439 0.05587 Eigenvalues --- 0.05928 0.06500 0.07466 0.09699 0.12814 Eigenvalues --- 0.15605 0.15779 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16156 0.16852 Eigenvalues --- 0.17476 0.18781 0.20584 0.21879 0.21990 Eigenvalues --- 0.22367 0.22723 0.22906 0.23481 0.23633 Eigenvalues --- 0.23779 0.24001 0.24511 0.24703 0.24976 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25223 Eigenvalues --- 0.25467 0.26527 0.26929 0.28318 0.28940 Eigenvalues --- 0.29373 0.30639 0.32111 0.34480 0.34611 Eigenvalues --- 0.34656 0.34743 0.34775 0.35000 0.35191 Eigenvalues --- 0.35543 0.35588 0.35645 0.35675 0.35680 Eigenvalues --- 0.35724 0.35777 0.35978 0.36116 0.36230 Eigenvalues --- 0.36590 0.37332 0.40875 0.41452 0.42170 Eigenvalues --- 0.42282 0.42725 0.43271 0.44949 0.45170 Eigenvalues --- 0.46176 0.46373 0.46427 0.46735 0.46959 Eigenvalues --- 0.47829 0.47917 0.48204 0.48873 0.50332 Eigenvalues --- 0.50985 0.51426 0.53156 0.53721 0.58522 Eigenvalues --- 0.61986 0.64278 1.30319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.72905173D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55414 0.31171 0.07189 -0.13870 0.20095 Iteration 1 RMS(Cart)= 0.01696750 RMS(Int)= 0.00005187 Iteration 2 RMS(Cart)= 0.00009559 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30770 -0.00010 0.00025 -0.00074 -0.00049 3.30721 R2 3.25974 0.00010 0.00019 0.00024 0.00043 3.26016 R3 2.58444 0.00016 0.00011 0.00021 0.00032 2.58475 R4 2.57138 -0.00042 -0.00064 -0.00009 -0.00073 2.57066 R5 2.67790 -0.00029 -0.00050 -0.00002 -0.00053 2.67737 R6 1.84455 -0.00044 -0.00014 -0.00043 -0.00057 1.84398 R7 2.57097 -0.00005 -0.00019 -0.00023 -0.00042 2.57055 R8 2.54900 0.00025 0.00046 0.00021 0.00066 2.54967 R9 2.75255 -0.00037 -0.00025 -0.00097 -0.00122 2.75134 R10 2.49729 0.00008 -0.00004 0.00015 0.00011 2.49740 R11 2.57413 -0.00018 -0.00001 -0.00033 -0.00034 2.57380 R12 2.50193 -0.00027 -0.00049 -0.00039 -0.00088 2.50105 R13 2.46189 -0.00019 -0.00005 -0.00016 -0.00021 2.46169 R14 2.61623 -0.00020 0.00004 -0.00050 -0.00046 2.61577 R15 2.18600 -0.00042 -0.00006 -0.00029 -0.00035 2.18565 R16 2.03989 0.00002 -0.00007 0.00002 -0.00005 2.03985 R17 2.03801 0.00008 -0.00003 0.00027 0.00024 2.03826 R18 2.95283 -0.00011 0.00033 -0.00112 -0.00079 2.95204 R19 2.05798 0.00006 0.00004 0.00042 0.00045 2.05843 R20 2.05628 0.00015 -0.00011 0.00070 0.00060 2.05687 R21 2.97892 -0.00073 0.00074 -0.00285 -0.00211 2.97681 R22 2.89666 -0.00000 -0.00027 0.00001 -0.00026 2.89640 R23 2.91475 -0.00003 -0.00005 0.00013 0.00008 2.91483 R24 2.85571 -0.00045 0.00042 -0.00167 -0.00125 2.85445 R25 2.06099 0.00028 0.00008 0.00059 0.00068 2.06167 R26 2.06149 -0.00001 -0.00006 0.00004 -0.00002 2.06147 R27 2.06299 0.00007 0.00003 0.00024 0.00027 2.06326 R28 2.06180 0.00001 0.00005 -0.00015 -0.00010 2.06170 R29 2.59033 0.00018 -0.00011 0.00043 0.00032 2.59065 R30 2.03734 -0.00002 -0.00002 -0.00007 -0.00009 2.03725 R31 2.78424 -0.00002 0.00007 -0.00007 -0.00000 2.78423 R32 2.69948 0.00025 0.00008 0.00067 0.00075 2.70023 R33 2.65489 -0.00022 -0.00007 -0.00053 -0.00060 2.65429 R34 2.65347 -0.00031 -0.00004 -0.00082 -0.00086 2.65261 R35 2.61920 0.00004 0.00000 0.00019 0.00019 2.61939 R36 2.04607 0.00006 0.00004 0.00012 0.00016 2.04624 R37 2.65323 -0.00022 -0.00005 -0.00061 -0.00066 2.65257 R38 2.04587 0.00002 0.00002 0.00001 0.00003 2.04590 R39 2.65080 -0.00019 -0.00006 -0.00045 -0.00052 2.65028 R40 2.62162 0.00009 -0.00001 0.00032 0.00031 2.62193 R41 2.04612 0.00000 0.00001 -0.00005 -0.00003 2.04609 R42 2.04401 0.00001 -0.00000 0.00007 0.00006 2.04407 R43 2.64332 0.00001 -0.00008 0.00003 -0.00005 2.64327 R44 2.63816 -0.00001 -0.00004 -0.00001 -0.00005 2.63812 R45 2.61574 0.00003 0.00007 -0.00006 0.00001 2.61575 R46 2.04149 -0.00003 0.00005 -0.00008 -0.00003 2.04146 R47 2.61595 -0.00006 0.00013 -0.00030 -0.00017 2.61578 R48 2.63071 0.00015 -0.00002 0.00045 0.00042 2.63114 R49 2.04504 -0.00003 0.00001 -0.00012 -0.00010 2.04494 R50 2.61646 -0.00005 0.00001 -0.00013 -0.00011 2.61635 R51 2.04553 0.00003 0.00001 0.00007 0.00008 2.04561 A1 1.55955 -0.00020 0.00014 -0.00085 -0.00071 1.55884 A2 1.87288 0.00011 -0.00027 0.00257 0.00230 1.87518 A3 1.90642 -0.00014 0.00009 0.00027 0.00035 1.90678 A4 2.11357 0.00005 -0.00075 0.00051 -0.00024 2.11333 A5 2.26319 0.00009 0.00066 -0.00078 -0.00012 2.26307 A6 1.79453 0.00006 -0.00047 -0.00063 -0.00110 1.79343 A7 1.79255 0.00014 -0.00037 -0.00029 -0.00066 1.79189 A8 1.96725 -0.00010 0.00040 -0.00060 -0.00020 1.96705 A9 2.00308 -0.00007 0.00060 0.00063 0.00123 2.00431 A10 2.12566 0.00003 -0.00030 -0.00034 -0.00065 2.12501 A11 2.15442 0.00003 -0.00031 -0.00027 -0.00058 2.15385 A12 1.92819 0.00001 0.00015 0.00003 0.00017 1.92837 A13 2.15003 0.00009 0.00002 0.00067 0.00069 2.15073 A14 2.20488 -0.00010 -0.00017 -0.00067 -0.00085 2.20403 A15 1.98699 0.00002 0.00026 0.00001 0.00027 1.98727 A16 1.89380 0.00002 0.00071 -0.00084 -0.00014 1.89367 A17 1.85275 -0.00005 -0.00087 0.00027 -0.00060 1.85215 A18 1.92870 -0.00004 0.00008 -0.00039 -0.00030 1.92839 A19 1.90749 -0.00000 -0.00031 0.00009 -0.00022 1.90727 A20 1.89054 0.00005 0.00009 0.00095 0.00103 1.89158 A21 1.91480 -0.00023 0.00013 -0.00082 -0.00069 1.91411 A22 1.92576 -0.00007 0.00120 -0.00195 -0.00074 1.92502 A23 1.86557 0.00027 -0.00086 0.00195 0.00109 1.86666 A24 1.90036 0.00016 0.00086 -0.00145 -0.00059 1.89978 A25 1.92446 0.00021 0.00012 0.00114 0.00126 1.92572 A26 1.93285 -0.00034 -0.00147 0.00115 -0.00031 1.93253 A27 1.96022 0.00019 -0.00040 0.00071 0.00030 1.96052 A28 1.93705 -0.00036 0.00202 -0.00503 -0.00300 1.93405 A29 1.87842 -0.00002 -0.00072 0.00082 0.00011 1.87852 A30 1.91404 -0.00001 0.00013 -0.00128 -0.00116 1.91288 A31 1.89159 -0.00004 -0.00070 0.00235 0.00165 1.89325 A32 1.87989 0.00026 -0.00042 0.00276 0.00235 1.88224 A33 1.93599 -0.00005 -0.00014 -0.00045 -0.00059 1.93540 A34 1.91818 0.00008 0.00024 0.00054 0.00078 1.91896 A35 1.93303 -0.00003 -0.00019 0.00018 -0.00000 1.93303 A36 1.89263 -0.00001 0.00013 -0.00017 -0.00005 1.89258 A37 1.89645 -0.00000 -0.00009 -0.00039 -0.00048 1.89597 A38 1.88634 0.00001 0.00006 0.00028 0.00035 1.88669 A39 1.97898 0.00029 -0.00039 0.00124 0.00085 1.97983 A40 2.13418 0.00039 -0.00054 0.00168 0.00113 2.13531 A41 2.16973 -0.00068 0.00083 -0.00269 -0.00186 2.16787 A42 1.93083 0.00004 -0.00003 0.00045 0.00043 1.93125 A43 2.10181 -0.00003 0.00020 -0.00045 -0.00024 2.10157 A44 2.25034 -0.00001 -0.00020 0.00003 -0.00017 2.25017 A45 1.98808 -0.00002 -0.00013 -0.00023 -0.00035 1.98773 A46 2.09031 -0.00004 0.00014 -0.00027 -0.00013 2.09018 A47 2.20467 0.00006 -0.00002 0.00051 0.00049 2.20516 A48 2.11463 0.00008 0.00000 0.00049 0.00050 2.11512 A49 2.09772 0.00003 0.00006 0.00006 0.00011 2.09783 A50 2.07084 -0.00011 -0.00006 -0.00055 -0.00061 2.07023 A51 2.11075 0.00006 0.00002 0.00031 0.00033 2.11108 A52 2.09919 -0.00007 -0.00010 -0.00038 -0.00048 2.09871 A53 2.07313 0.00001 0.00007 0.00007 0.00014 2.07327 A54 2.09171 0.00013 0.00009 0.00057 0.00066 2.09236 A55 2.09725 0.00005 0.00010 0.00042 0.00053 2.09777 A56 2.09420 -0.00018 -0.00019 -0.00099 -0.00118 2.09301 A57 2.09558 0.00013 0.00006 0.00051 0.00057 2.09615 A58 2.09683 0.00014 0.00009 0.00067 0.00077 2.09760 A59 2.09077 -0.00027 -0.00015 -0.00118 -0.00134 2.08943 A60 2.09193 0.00018 0.00011 0.00084 0.00095 2.09288 A61 2.09387 -0.00018 -0.00017 -0.00099 -0.00116 2.09272 A62 2.09738 -0.00000 0.00006 0.00014 0.00020 2.09759 A63 2.11033 0.00000 -0.00001 0.00001 0.00000 2.11034 A64 2.08543 -0.00008 -0.00008 -0.00055 -0.00063 2.08480 A65 2.08739 0.00008 0.00009 0.00054 0.00063 2.08802 A66 2.10000 0.00020 -0.00017 0.00031 0.00015 2.10015 A67 2.14992 -0.00028 -0.00000 -0.00062 -0.00062 2.14930 A68 2.03321 0.00009 0.00018 0.00029 0.00047 2.03368 A69 2.09332 -0.00006 0.00004 -0.00032 -0.00029 2.09303 A70 2.09066 -0.00002 -0.00017 0.00001 -0.00015 2.09051 A71 2.09921 0.00008 0.00013 0.00031 0.00044 2.09965 A72 2.06482 0.00006 0.00020 -0.00000 0.00020 2.06502 A73 2.07159 -0.00007 0.00006 -0.00033 -0.00027 2.07132 A74 2.14677 0.00001 -0.00026 0.00033 0.00008 2.14684 A75 2.05549 0.00001 0.00021 -0.00017 0.00004 2.05553 A76 2.10754 -0.00006 -0.00030 -0.00010 -0.00040 2.10715 A77 2.12015 0.00005 0.00009 0.00026 0.00035 2.12051 A78 2.08061 -0.00002 -0.00004 0.00003 -0.00001 2.08059 A79 2.11679 0.00007 0.00015 0.00030 0.00045 2.11724 A80 2.08579 -0.00006 -0.00011 -0.00033 -0.00044 2.08535 A81 2.08278 -0.00007 0.00010 -0.00020 -0.00010 2.08269 A82 2.04342 0.00010 0.00003 0.00036 0.00039 2.04381 A83 2.15698 -0.00004 -0.00012 -0.00017 -0.00029 2.15669 A84 3.14272 -0.00015 -0.00193 -0.00169 -0.00362 3.13909 A85 3.14195 0.00005 0.00244 -0.00296 -0.00053 3.14142 D1 -0.00102 0.00003 0.00246 -0.00480 -0.00234 -0.00336 D2 3.11516 0.00005 -0.00158 0.00478 0.00320 3.11836 D3 0.00802 -0.00004 -0.00179 0.00298 0.00119 0.00921 D4 -3.11366 -0.00002 -0.00053 0.00104 0.00051 -3.11315 D5 1.30523 -0.00019 -0.00606 0.00247 -0.00359 1.30163 D6 -0.78850 -0.00021 -0.00796 0.00600 -0.00196 -0.79046 D7 -2.89135 0.00009 -0.00636 0.00453 -0.00183 -2.89318 D8 -0.00302 -0.00000 -0.00036 0.00069 0.00033 -0.00269 D9 3.13990 0.00002 -0.00059 0.00228 0.00168 3.14157 D10 0.00244 0.00001 -0.00012 0.00030 0.00018 0.00262 D11 -3.12657 -0.00004 0.00011 -0.00179 -0.00168 -3.12826 D12 -3.14062 -0.00002 0.00015 -0.00146 -0.00132 3.14124 D13 0.01355 -0.00007 0.00038 -0.00356 -0.00318 0.01037 D14 -1.63727 0.00002 -0.00065 0.00310 0.00245 -1.63482 D15 2.49054 0.00004 -0.00147 0.00423 0.00276 2.49330 D16 0.46186 -0.00001 -0.00146 0.00340 0.00194 0.46379 D17 1.50594 0.00005 -0.00093 0.00504 0.00410 1.51004 D18 -0.64943 0.00007 -0.00176 0.00617 0.00441 -0.64502 D19 -2.67812 0.00002 -0.00175 0.00534 0.00359 -2.67453 D20 0.00272 -0.00000 0.00074 -0.00149 -0.00074 0.00198 D21 3.13722 0.00000 -0.00004 0.00037 0.00033 3.13755 D22 -0.00133 0.00001 -0.00082 0.00167 0.00085 -0.00048 D23 -3.13569 0.00000 -0.00002 -0.00023 -0.00024 -3.13594 D24 -0.00072 -0.00001 0.00053 -0.00112 -0.00059 -0.00131 D25 3.12780 0.00004 0.00029 0.00107 0.00136 3.12916 D26 -0.00631 -0.00002 -0.00242 0.00525 0.00283 -0.00348 D27 -3.12188 -0.00005 0.00173 -0.00463 -0.00289 -3.12477 D28 0.01284 -0.00002 0.00101 -0.00292 -0.00191 0.01093 D29 3.13864 0.00000 0.00090 -0.00219 -0.00129 3.13735 D30 0.94246 0.00011 -0.00810 0.00177 -0.00633 0.93613 D31 3.05160 -0.00002 -0.00600 -0.00202 -0.00802 3.04358 D32 -1.10771 -0.00021 -0.00719 -0.00081 -0.00800 -1.11570 D33 3.07876 0.00012 -0.00692 0.00037 -0.00654 3.07222 D34 -1.09528 -0.00001 -0.00482 -0.00341 -0.00824 -1.10352 D35 1.02859 -0.00019 -0.00601 -0.00220 -0.00821 1.02038 D36 -1.12559 0.00016 -0.00695 0.00136 -0.00559 -1.13118 D37 0.98355 0.00003 -0.00485 -0.00243 -0.00729 0.97627 D38 3.10743 -0.00016 -0.00604 -0.00122 -0.00726 3.10017 D39 -1.08635 -0.00012 -0.00600 0.00031 -0.00569 -1.09204 D40 1.06325 -0.00027 -0.00463 -0.00456 -0.00919 1.05406 D41 3.11623 -0.00016 -0.00443 -0.00355 -0.00797 3.10826 D42 3.09444 0.00010 -0.00744 0.00343 -0.00402 3.09042 D43 -1.03915 -0.00005 -0.00607 -0.00145 -0.00752 -1.04667 D44 1.01383 0.00006 -0.00587 -0.00043 -0.00630 1.00753 D45 0.97567 -0.00005 -0.00722 0.00222 -0.00500 0.97067 D46 3.12527 -0.00020 -0.00585 -0.00265 -0.00850 3.11677 D47 -1.10494 -0.00010 -0.00565 -0.00163 -0.00728 -1.11222 D48 -0.00650 -0.00014 -0.00947 -0.00310 -0.01258 -0.01908 D49 -3.13735 -0.00021 -0.01110 -0.00137 -0.01247 3.13336 D50 2.07386 -0.00014 -0.00976 -0.00230 -0.01206 2.06180 D51 -1.05699 -0.00020 -0.01139 -0.00056 -0.01195 -1.06894 D52 -2.10482 -0.00002 -0.00957 -0.00260 -0.01217 -2.11699 D53 1.04751 -0.00008 -0.01120 -0.00086 -0.01206 1.03545 D54 1.03612 -0.00016 0.00153 -0.00680 -0.00527 1.03085 D55 3.12888 -0.00015 0.00175 -0.00695 -0.00520 3.12368 D56 -1.07123 -0.00010 0.00186 -0.00613 -0.00427 -1.07550 D57 -1.12635 0.00019 -0.00089 0.00013 -0.00076 -1.12711 D58 0.96642 0.00020 -0.00067 -0.00002 -0.00069 0.96573 D59 3.04949 0.00024 -0.00056 0.00080 0.00024 3.04973 D60 3.10900 -0.00010 -0.00006 -0.00381 -0.00388 3.10512 D61 -1.08142 -0.00009 0.00016 -0.00396 -0.00381 -1.08523 D62 1.00165 -0.00004 0.00027 -0.00315 -0.00288 0.99877 D63 2.34253 -0.00009 -0.00200 -0.00547 -0.00746 2.33506 D64 -0.82731 -0.00005 -0.00651 0.00524 -0.00127 -0.82858 D65 -1.76471 -0.00011 -0.00101 -0.00899 -0.00999 -1.77470 D66 1.34864 -0.00007 -0.00552 0.00172 -0.00380 1.34484 D67 0.29044 -0.00001 -0.00201 -0.00530 -0.00731 0.28313 D68 -2.87939 0.00002 -0.00652 0.00541 -0.00112 -2.88051 D69 -0.01332 0.00004 0.00087 -0.00077 0.00010 -0.01322 D70 -3.13790 0.00002 0.00099 -0.00156 -0.00057 -3.13846 D71 3.10620 0.00002 -0.00052 0.00137 0.00085 3.10705 D72 -0.01837 -0.00000 -0.00041 0.00059 0.00018 -0.01819 D73 2.86101 0.00003 -0.00158 0.00483 0.00325 2.86426 D74 -0.28360 0.00003 -0.00168 0.00504 0.00336 -0.28024 D75 -0.29851 0.00005 -0.00171 0.00566 0.00395 -0.29456 D76 2.84007 0.00005 -0.00180 0.00586 0.00406 2.84413 D77 3.12802 0.00000 -0.00019 0.00033 0.00014 3.12815 D78 -0.02960 -0.00001 -0.00043 -0.00025 -0.00067 -0.03027 D79 -0.01061 -0.00000 -0.00010 0.00013 0.00003 -0.01058 D80 3.11496 -0.00002 -0.00034 -0.00045 -0.00078 3.11418 D81 -3.13014 0.00000 0.00020 -0.00013 0.00006 -3.13008 D82 0.00340 0.00001 0.00018 0.00025 0.00042 0.00382 D83 0.00851 0.00000 0.00011 0.00006 0.00017 0.00868 D84 -3.14113 0.00001 0.00009 0.00044 0.00053 -3.14060 D85 0.00582 -0.00000 0.00003 -0.00031 -0.00028 0.00554 D86 3.13850 -0.00001 -0.00009 -0.00037 -0.00046 3.13804 D87 -3.11999 0.00001 0.00026 0.00027 0.00053 -3.11946 D88 0.01269 0.00001 0.00015 0.00020 0.00035 0.01304 D89 3.14017 0.00000 0.00000 0.00013 0.00013 3.14031 D90 0.00123 0.00000 0.00004 0.00029 0.00033 0.00156 D91 0.00748 0.00000 0.00011 0.00019 0.00030 0.00778 D92 -3.13146 0.00001 0.00015 0.00035 0.00050 -3.13097 D93 3.14095 0.00000 0.00001 0.00006 0.00007 3.14102 D94 0.00222 -0.00001 -0.00007 -0.00038 -0.00045 0.00177 D95 -0.00329 -0.00000 -0.00003 -0.00010 -0.00013 -0.00342 D96 3.14116 -0.00001 -0.00011 -0.00054 -0.00065 3.14051 D97 -0.00167 -0.00000 -0.00004 -0.00008 -0.00012 -0.00179 D98 -3.13520 -0.00001 -0.00002 -0.00045 -0.00048 -3.13567 D99 3.13706 0.00001 0.00003 0.00036 0.00039 3.13745 D100 0.00353 0.00000 0.00005 -0.00001 0.00004 0.00357 D101 -3.13251 -0.00002 -0.00048 0.00045 -0.00003 -3.13254 D102 0.01118 -0.00007 -0.00120 -0.00006 -0.00126 0.00992 D103 -0.00096 0.00004 0.00104 -0.00118 -0.00014 -0.00110 D104 -3.14046 -0.00001 0.00033 -0.00169 -0.00137 3.14136 D105 -0.00626 -0.00009 -0.00024 -0.00171 -0.00195 -0.00821 D106 3.13327 0.00003 0.00052 -0.00017 0.00035 3.13362 D107 -3.13749 -0.00015 -0.00181 -0.00003 -0.00184 -3.13933 D108 0.00204 -0.00003 -0.00105 0.00150 0.00046 0.00250 D109 3.14104 -0.00002 -0.00030 0.00042 0.00012 3.14116 D110 -0.00066 -0.00002 -0.00036 0.00030 -0.00005 -0.00071 D111 -0.00266 0.00003 0.00042 0.00093 0.00135 -0.00130 D112 3.13883 0.00003 0.00036 0.00082 0.00118 3.14001 D113 -3.14043 -0.00002 -0.00046 0.00025 -0.00021 -3.14065 D114 0.00044 0.00001 -0.00006 0.00002 -0.00004 0.00040 D115 0.00126 -0.00002 -0.00040 0.00036 -0.00004 0.00122 D116 -3.14105 0.00001 0.00000 0.00013 0.00013 -3.14091 D117 -0.00022 0.00003 0.00042 -0.00009 0.00033 0.00011 D118 3.14151 0.00005 0.00066 0.00005 0.00071 -3.14096 D119 -3.14109 0.00000 0.00001 0.00015 0.00016 -3.14093 D120 0.00064 0.00002 0.00025 0.00028 0.00054 0.00118 D121 3.13811 0.00011 0.00106 0.00062 0.00169 3.13980 D122 -0.00147 -0.00001 0.00032 -0.00088 -0.00056 -0.00203 D123 -0.00362 0.00009 0.00083 0.00049 0.00132 -0.00230 D124 3.13999 -0.00003 0.00008 -0.00101 -0.00093 3.13906 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.071521 0.001800 NO RMS Displacement 0.016979 0.001200 NO Predicted change in Energy=-2.310008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947650 8.037534 6.742773 2 9 0 -2.006497 10.796921 2.722730 3 9 0 2.427002 9.302791 -0.054535 4 8 0 1.104974 8.452633 4.484122 5 7 0 1.103848 11.280934 5.078757 6 7 0 2.089688 11.091067 5.996589 7 7 0 2.652233 12.752251 4.569080 8 7 0 -0.481911 7.374991 6.509541 9 7 0 3.742077 4.077495 11.961877 10 6 0 2.990827 11.992579 5.647636 11 6 0 1.461519 12.276461 4.241257 12 6 0 -0.108085 10.474361 5.099555 13 6 0 -0.046637 9.217445 4.173973 14 6 0 -1.348643 8.358683 4.394764 15 6 0 -1.405329 7.130262 3.463660 16 6 0 -1.458117 7.909907 5.832909 17 6 0 -2.159143 7.313253 8.095548 18 6 0 -0.850058 7.033835 7.799545 19 6 0 2.970476 4.577949 11.260526 20 6 0 0.135285 6.411242 8.700792 21 6 0 -0.082127 6.352843 10.087227 22 6 0 0.840743 5.751913 10.928968 23 6 0 2.015237 5.197146 10.396889 24 6 0 2.248149 5.256462 9.015169 25 6 0 1.316496 5.858421 8.181662 26 6 0 0.080734 9.642108 2.706787 27 6 0 1.206709 9.277723 1.961185 28 6 0 1.318031 9.674916 0.639883 29 6 0 0.353860 10.431201 -0.003892 30 6 0 -0.772869 10.802606 0.724903 31 6 0 -0.883231 10.406488 2.046941 32 1 0 3.916925 12.109478 6.189731 33 1 0 0.836882 12.621488 3.432455 34 1 0 0.931594 7.991337 5.326329 35 1 0 -2.206313 8.997019 4.177537 36 1 0 -2.702981 7.123335 9.006812 37 1 0 -0.972123 6.793457 10.518816 38 1 0 0.662216 5.716739 11.996212 39 1 0 3.153557 4.830402 8.601600 40 1 0 1.498114 5.896783 7.116031 41 1 0 1.985609 8.686261 2.420011 42 1 0 0.478443 10.720970 -1.039039 43 1 0 -1.562277 11.393347 0.278083 44 1 0 -0.950170 11.108722 4.825697 45 1 0 -0.240630 10.154604 6.131501 46 1 0 -0.542878 6.481485 3.622698 47 1 0 -2.311680 6.554486 3.661390 48 1 0 -1.421235 7.438674 2.417276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.965957 0.000000 3 F 8.757349 5.440730 0.000000 4 O 4.658066 4.275447 4.803117 0.000000 5 N 5.450067 3.931842 5.658134 2.890135 0.000000 6 N 5.937645 5.251992 6.318846 3.196648 1.360274 7 N 7.636241 5.379228 5.772982 4.570333 2.195915 8 N 2.563831 5.326717 7.434062 2.789595 4.451760 9 N 9.363408 12.789005 13.169180 9.056101 10.306654 10 C 7.218532 5.912522 6.329898 4.176293 2.095412 11 C 6.608090 4.064739 5.313069 3.848087 1.349225 12 C 4.086737 3.058973 5.862072 2.436730 1.455944 13 C 4.050531 2.905496 4.899638 1.416806 2.529869 14 C 2.858864 3.028775 5.911269 2.457041 3.875837 15 C 3.735569 3.788769 5.637760 3.015232 5.112004 16 C 1.750100 4.278877 7.190012 2.946729 4.300725 17 C 1.725204 6.405187 9.561111 4.999505 5.957401 18 C 2.554227 6.424346 8.807602 4.102093 5.409092 19 C 8.209936 11.676466 12.273960 8.025766 9.307447 20 C 3.997894 7.717425 9.500989 4.784128 6.145824 21 C 4.715377 8.814128 10.856024 6.100255 7.125825 22 C 6.090995 10.044961 11.651708 6.992836 8.053836 23 C 6.786061 10.316227 11.236464 6.810843 8.131767 24 C 6.316208 9.401782 9.932991 5.661515 7.286908 25 C 5.000188 8.076572 8.996213 4.521778 6.251150 26 C 5.294804 2.385452 3.639370 2.371253 3.059209 27 C 6.454483 3.634915 2.356453 2.656377 3.707114 28 C 7.623800 4.080397 1.360334 4.039498 4.725333 29 C 7.883343 3.624846 2.360888 4.961973 5.207481 30 C 6.970657 2.348017 3.618859 4.814602 4.765177 31 C 5.650187 1.367793 4.073326 3.702751 3.728947 32 H 8.000561 6.987835 7.006298 4.918199 3.135945 33 H 6.803934 3.452182 5.069648 4.307811 2.139782 34 H 4.130010 4.825185 5.736711 0.975791 3.303394 35 H 2.837363 2.322938 6.282637 3.369714 4.121363 36 H 2.453874 7.312320 10.638363 6.059891 6.870749 37 H 4.439475 8.824774 11.386245 6.594296 7.351282 38 H 6.783499 10.905401 12.696249 8.007037 8.888559 39 H 7.139024 9.838019 9.770303 5.854133 7.630274 40 H 4.948430 7.456189 7.992543 3.689698 5.770183 41 H 6.591219 4.525864 2.588110 2.256248 3.818215 42 H 8.916027 4.509058 2.603337 6.003599 6.175121 43 H 7.414375 2.555260 4.516127 5.783839 5.492480 44 H 4.134888 2.373925 6.203494 3.375663 2.076701 45 H 3.490501 3.892375 6.790353 2.724191 2.045608 46 H 4.235456 4.644903 5.504725 2.709777 5.278876 47 H 3.478335 4.355740 6.619395 3.994168 6.001173 48 H 4.625851 3.422523 4.938999 3.417850 5.312484 6 7 8 9 10 6 N 0.000000 7 N 2.261365 0.000000 8 N 4.548128 6.519446 0.000000 9 N 9.354423 11.449568 7.644836 0.000000 10 C 1.321568 1.361995 5.841652 10.152959 0.000000 11 C 2.209287 1.323497 5.739899 11.490516 2.096967 12 C 2.452591 3.617947 3.425478 10.140764 3.494085 13 C 3.375837 4.464847 3.006489 10.070992 4.370267 14 C 4.674814 5.944816 2.488203 10.074979 5.797058 15 C 5.858229 7.020863 3.192175 10.393982 6.909273 16 C 4.767965 6.476151 1.302668 8.904698 6.041161 17 C 6.060534 8.072671 2.309186 7.761638 7.376351 18 C 5.324837 7.443267 1.384208 6.866779 6.631157 19 C 8.420542 10.568630 6.504943 1.156596 9.299553 20 C 5.747449 7.975868 2.472110 5.393514 6.973321 21 C 6.625772 8.881390 3.742252 4.828670 7.807664 22 C 7.375283 9.629871 4.890310 3.505469 8.453475 23 C 7.355711 9.562883 5.107860 2.585495 8.347759 24 C 6.571115 8.724555 4.268438 3.507830 7.567504 25 C 5.723019 7.896824 2.886216 4.831684 6.844893 26 C 4.118031 4.444517 4.462883 11.402940 4.758355 27 C 4.511359 4.578537 5.211465 11.553541 4.913597 28 C 5.594215 5.166108 6.556091 12.860586 5.766055 29 C 6.281266 5.619775 7.243186 13.965286 6.428939 30 C 6.005674 5.505464 6.730174 13.852127 6.309891 31 C 4.990653 4.935918 5.409791 12.639446 5.521685 32 H 2.100776 2.153860 6.470503 9.892471 1.079440 33 H 3.238286 2.145813 6.223617 12.417368 3.153098 34 H 3.376205 5.118626 1.943674 8.200456 4.511498 35 H 5.113669 6.153092 3.323067 10.962710 6.176150 36 H 6.911875 8.947428 3.351543 7.716756 8.210545 37 H 6.949437 9.167472 4.080782 5.628726 8.152560 38 H 8.180254 10.422134 5.844860 3.489103 9.225671 39 H 6.863951 8.903271 4.905942 3.493521 7.749139 40 H 5.346372 7.403809 2.544293 5.641578 6.445394 41 H 4.311130 4.647059 4.953014 10.741188 4.728610 42 H 7.227251 6.348422 8.312576 14.960310 7.255390 43 H 6.791873 6.166147 7.493027 14.770542 7.065545 44 H 3.257612 3.967915 4.122541 11.062567 4.121679 45 H 2.515064 4.190177 2.815560 9.315927 3.748945 46 H 5.814982 7.101189 3.022570 9.678942 6.852707 47 H 6.738380 7.992285 3.483281 10.567949 7.850771 48 H 6.203067 7.032603 4.199169 11.360313 7.116148 11 12 13 14 15 11 C 0.000000 12 C 2.539271 0.000000 13 C 3.411252 1.562151 0.000000 14 C 4.823853 2.551825 1.575259 0.000000 15 C 5.941956 3.942333 2.589772 1.542461 0.000000 16 C 5.488572 2.989451 2.540472 1.510512 2.494789 17 C 7.252461 4.814085 4.844314 3.930094 4.696393 18 C 6.744622 4.435954 4.307947 3.687322 4.372359 19 C 10.526831 9.066574 8.991503 8.949158 9.298015 20 C 7.486464 5.434802 5.329162 4.953428 5.506181 21 C 8.464482 6.470274 6.570675 6.166975 6.799035 22 C 9.363791 7.562000 7.643776 7.367801 7.916786 23 C 9.397612 7.772981 7.690176 7.572087 7.969119 24 C 8.525809 6.936162 6.662778 6.626374 6.904946 25 C 7.532533 5.730245 5.403956 5.262592 5.593340 26 C 3.346787 2.540401 1.532709 2.557257 3.015064 27 C 3.775723 3.606937 2.543805 3.646473 3.700238 28 C 4.445056 4.749905 3.815939 4.789860 4.676074 29 C 4.759536 5.124493 4.369000 5.151895 5.100476 30 C 4.419217 4.437033 3.864742 4.446589 4.624598 31 C 3.716137 3.150225 2.576428 3.149983 3.607401 32 H 3.139021 4.479151 5.304428 6.709439 7.781416 33 H 1.078599 2.877906 3.594157 4.886110 5.931446 34 H 4.452021 2.701438 1.946330 2.490429 3.110014 35 H 4.920548 2.726760 2.170898 1.090989 2.153131 36 H 8.161390 5.764505 5.898965 4.962993 5.693020 37 H 8.682955 6.607875 6.854873 6.332118 7.076463 38 H 10.188629 8.413811 8.599118 8.294904 8.892538 39 H 8.793143 7.399790 7.006516 7.100425 7.243701 40 H 6.997568 5.253596 4.697740 4.644381 4.826102 41 H 4.059697 3.841980 2.736524 3.888984 3.874119 42 H 5.591737 6.171480 5.450852 6.200392 6.059379 43 H 5.062606 5.119161 4.712714 5.118778 5.324137 44 H 2.742522 1.089275 2.195004 2.811974 4.229711 45 H 3.312493 1.088451 2.178948 2.732998 4.197683 46 H 6.162952 4.279394 2.834721 2.183854 1.090883 47 H 6.878537 4.721183 3.533343 2.172649 1.091828 48 H 5.919575 4.258448 2.852987 2.182234 1.091005 16 17 18 19 20 16 C 0.000000 17 C 2.442738 0.000000 18 C 2.237162 1.370911 0.000000 19 C 7.757152 6.619061 5.710187 0.000000 20 C 3.606893 2.538571 1.473352 4.236922 0.000000 21 C 4.734661 3.033672 2.507380 3.720923 1.404592 22 C 5.992621 4.411957 3.780928 2.454360 2.428406 23 C 6.344538 5.215317 4.281300 1.428900 2.808023 24 C 5.559133 4.949779 3.773020 2.454336 2.428280 25 C 4.174172 3.768823 2.494307 3.722185 1.403698 26 C 3.891172 6.283260 5.797038 10.351945 6.809521 27 C 4.895147 7.267635 6.584207 10.567710 7.401823 28 C 6.147339 8.558922 7.933264 11.895701 8.776600 29 C 6.611235 9.035359 8.595647 12.961263 9.590588 30 C 5.910076 8.271865 8.016243 12.796810 9.150062 31 C 4.571320 6.912432 6.668459 11.563437 7.827714 32 H 6.830431 7.972108 7.146871 9.128672 7.285336 33 H 5.764391 7.674501 7.289658 11.424948 8.174031 34 H 2.444171 4.204881 3.194979 7.143035 3.810225 35 H 2.117042 4.264752 4.337334 9.823240 5.712194 36 H 3.498863 1.078068 2.213329 6.614101 2.942189 37 H 4.841526 2.747987 2.732602 4.582870 2.162788 38 H 6.876925 5.071894 4.651207 2.676964 3.408780 39 H 6.198107 5.886036 4.639756 2.677151 3.408645 40 H 3.799785 4.042446 2.697033 4.591733 2.152543 41 H 4.910178 7.160716 6.301659 9.798107 6.931640 42 H 7.673070 10.100004 9.668529 13.972338 10.656258 43 H 6.557538 8.838336 8.722672 13.697064 9.932025 44 H 3.391888 5.153555 5.045642 9.971434 6.185539 45 H 2.571011 3.951132 3.590678 8.229045 4.555801 46 H 2.786231 4.828099 4.224394 8.619949 5.123659 47 H 2.698376 4.501195 4.414799 9.463337 5.603904 48 H 3.448184 5.727392 5.427611 10.279783 6.554460 21 22 23 24 25 21 C 0.000000 22 C 1.386122 0.000000 23 C 2.414635 1.403677 0.000000 24 C 2.789542 2.426703 1.402468 0.000000 25 C 2.414907 2.790229 2.415109 1.387467 0.000000 26 C 8.081873 9.127732 9.090526 7.982936 6.768873 27 C 8.732043 9.642946 9.405633 8.186198 7.099156 28 C 10.111820 11.021934 10.758052 9.514897 8.452459 29 C 10.892831 11.902110 11.761452 10.569282 9.425512 30 C 10.388966 11.499399 11.521372 10.421841 9.187691 31 C 9.039912 10.174850 10.259629 9.213279 7.947233 32 H 8.020083 8.505404 8.312456 7.598141 7.057317 33 H 9.188388 10.168028 10.247571 9.348903 8.277927 34 H 5.135994 6.034305 5.890022 4.777071 3.584746 35 H 6.813829 8.086846 8.422639 7.565493 6.188214 36 H 2.937657 4.258340 5.282433 5.291405 4.293842 37 H 1.082822 2.130615 3.389306 3.872139 3.402111 38 H 2.145437 1.082644 2.158350 3.407881 3.872848 39 H 3.872281 3.408068 2.157159 1.082742 2.146616 40 H 3.396050 3.871900 3.394250 2.139927 1.081677 41 H 8.276870 9.073229 8.706629 7.438318 6.452985 42 H 11.966142 12.963641 12.792764 11.579284 10.457917 43 H 11.127301 12.289900 12.392810 11.336551 10.069225 44 H 7.145318 8.315810 8.647459 7.875905 6.630681 45 H 5.488740 6.600663 6.918010 6.204946 5.008491 46 H 6.482204 7.471831 7.354124 6.194292 4.962825 47 H 6.804627 7.962386 8.119823 7.151214 5.837896 48 H 7.861322 8.967196 8.972625 7.858665 6.574231 26 27 28 29 30 26 C 0.000000 27 C 1.398756 0.000000 28 C 2.409164 1.384194 0.000000 29 C 2.836379 2.432979 1.384211 0.000000 30 C 2.450154 2.787900 2.377136 1.392337 0.000000 31 C 1.396031 2.376828 2.713036 2.395186 1.384511 32 H 5.738918 5.765822 6.594100 7.339824 7.318908 33 H 3.158332 3.671808 4.088062 4.103554 3.637371 34 H 3.211076 3.613125 4.994652 5.890498 5.655223 35 H 2.794606 4.079182 5.039399 5.108396 4.151576 36 H 7.333730 8.340739 9.627284 10.073681 9.265656 37 H 8.381594 9.173437 10.542340 11.212440 10.584598 38 H 10.101488 10.662029 12.044230 12.896656 12.448611 39 H 8.206313 8.225813 9.498810 10.642450 10.636089 40 H 5.956329 6.171557 7.499814 8.518425 8.370841 41 H 2.150450 1.080294 2.142884 3.403340 3.868011 42 H 3.918332 3.408031 2.148934 1.082135 2.164240 43 H 3.415395 3.869881 3.373437 2.162594 1.082492 44 H 2.775518 4.026178 4.972079 5.048214 4.116024 45 H 3.477728 4.500583 5.728647 6.170330 5.471242 46 H 3.349228 3.693323 4.749545 5.436594 5.207898 47 H 4.020985 4.762959 5.660511 5.963917 5.388638 48 H 2.682322 3.239786 3.957712 4.238895 3.821066 31 32 33 34 35 31 C 0.000000 32 H 6.565392 0.000000 33 H 3.128045 4.165500 0.000000 34 H 4.458804 5.159142 5.003402 0.000000 35 H 2.876907 7.157539 4.790925 3.489638 0.000000 36 H 7.907616 8.753326 8.592658 5.244951 5.203775 37 H 9.210569 8.420443 9.351736 5.658708 6.825741 38 H 11.107212 9.229055 11.002000 7.052213 8.950999 39 H 9.505364 7.706152 9.632656 5.065178 8.103161 40 H 7.190544 6.730992 7.695948 2.812674 5.654112 41 H 3.365799 5.446024 4.222633 3.168683 4.556059 42 H 3.387672 8.124422 4.871828 6.940760 6.114947 43 H 2.136318 8.092100 4.149019 6.578590 4.622003 44 H 2.866897 5.152739 2.724544 3.675562 2.541121 45 H 4.142465 4.594582 3.812007 2.588848 3.003646 46 H 4.243172 7.625864 6.295997 2.712209 3.066394 47 H 4.414163 8.720434 6.839179 3.918595 2.498695 48 H 3.038835 8.033914 5.743801 3.782040 2.478569 36 37 38 39 40 36 H 0.000000 37 H 2.321819 0.000000 38 H 4.715886 2.452159 0.000000 39 H 6.302441 4.954850 4.302994 0.000000 40 H 4.767460 4.299423 4.954524 2.466693 0.000000 41 H 8.234778 8.827318 10.113015 7.378604 5.483744 42 H 11.134790 12.292824 13.964021 11.610208 9.529831 43 H 9.783912 11.241882 13.209345 11.601391 9.291703 44 H 6.036338 7.143781 9.115347 8.397340 6.197099 45 H 4.849657 5.575027 7.409765 6.780045 4.703357 46 H 5.836668 6.916504 8.494282 6.417099 4.087897 47 H 5.389828 6.991125 8.889046 7.566172 5.184752 48 H 6.720439 8.139592 9.952982 8.122663 5.742676 41 42 43 44 45 41 H 0.000000 42 H 4.286795 0.000000 43 H 4.950118 2.520206 0.000000 44 H 4.502715 6.048670 4.597443 0.000000 45 H 4.570266 7.228726 6.127295 1.766044 0.000000 46 H 3.563811 6.383426 6.029264 4.798377 4.458391 47 H 4.955016 6.873020 5.951718 4.893913 4.832344 48 H 3.628095 5.131116 4.498387 4.414935 4.750323 46 47 48 46 H 0.000000 47 H 1.770731 0.000000 48 H 1.772220 1.767059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2254550 0.0708879 0.0649902 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8491731135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= 0.003089 0.002048 -0.002929 Rot= 1.000000 -0.000117 0.000040 -0.000050 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2406 2222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 374. Error on total polarization charges = 0.01878 SCF Done: E(RB3LYP) = -1795.82267659 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000142560 -0.000264932 -0.000049511 2 9 0.000018671 0.000062497 0.000021901 3 9 -0.000107441 0.000045541 0.000056310 4 8 0.000047684 0.000224454 -0.000461993 5 7 -0.000453558 -0.000316888 -0.000224224 6 7 0.000019547 0.000478067 -0.000362665 7 7 -0.000151196 -0.000277230 0.000322353 8 7 -0.000158869 -0.000361759 0.000135208 9 7 -0.000006377 -0.000043796 -0.000090235 10 6 0.000804473 0.000050412 0.000304517 11 6 -0.000246246 0.000044961 -0.000118360 12 6 0.000017349 0.000214700 0.000046824 13 6 0.000270785 -0.000238466 0.000165342 14 6 0.000065168 -0.000114275 0.000041494 15 6 -0.000048930 0.000030605 -0.000025297 16 6 -0.000198463 0.000367975 0.000036676 17 6 0.000047238 0.000091369 0.000203256 18 6 -0.000112800 0.000021593 0.000050143 19 6 -0.000060450 0.000121550 0.000126196 20 6 -0.000042067 0.000011179 -0.000005294 21 6 0.000009441 -0.000033110 0.000117364 22 6 -0.000148379 0.000070632 0.000023032 23 6 0.000094817 -0.000075568 -0.000118701 24 6 -0.000025769 0.000028880 -0.000079983 25 6 0.000137074 -0.000034218 -0.000020751 26 6 0.000152156 0.000056176 0.000045979 27 6 -0.000009244 0.000000090 0.000038575 28 6 0.000141245 -0.000059949 -0.000149692 29 6 -0.000054965 0.000039724 0.000056957 30 6 0.000002211 0.000009772 0.000004633 31 6 0.000042875 0.000027597 -0.000091362 32 1 0.000054170 0.000017598 0.000041258 33 1 -0.000074482 -0.000093410 -0.000021239 34 1 -0.000140157 -0.000006545 -0.000014957 35 1 0.000018287 -0.000122036 0.000005009 36 1 -0.000011304 0.000011961 0.000019765 37 1 0.000009637 -0.000026893 0.000033936 38 1 -0.000034393 0.000008331 0.000019632 39 1 0.000021805 -0.000010735 -0.000039142 40 1 0.000030508 -0.000027536 0.000009621 41 1 -0.000028509 -0.000001766 0.000023282 42 1 0.000010130 -0.000005987 -0.000007175 43 1 -0.000006149 -0.000001598 -0.000000089 44 1 0.000000088 -0.000023491 -0.000007193 45 1 -0.000073269 0.000059661 -0.000029367 46 1 0.000014142 0.000030366 0.000021146 47 1 0.000022593 0.000020510 -0.000005708 48 1 -0.000001635 -0.000006014 -0.000047473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804473 RMS 0.000146440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595511 RMS 0.000121189 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= -6.79D-06 DEPred=-2.31D-05 R= 2.94D-01 Trust test= 2.94D-01 RLast= 4.97D-02 DXMaxT set to 3.64D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00262 0.00530 0.00679 0.00793 Eigenvalues --- 0.00970 0.01087 0.01251 0.01466 0.01562 Eigenvalues --- 0.01658 0.01697 0.01761 0.01825 0.01920 Eigenvalues --- 0.02035 0.02056 0.02091 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02161 0.02188 Eigenvalues --- 0.02195 0.02200 0.02210 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02333 0.02431 Eigenvalues --- 0.02465 0.02522 0.02829 0.04199 0.04382 Eigenvalues --- 0.04925 0.05323 0.05389 0.05435 0.05578 Eigenvalues --- 0.05924 0.06821 0.07753 0.09701 0.12826 Eigenvalues --- 0.15457 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16222 0.17192 Eigenvalues --- 0.18229 0.19037 0.20592 0.21958 0.21989 Eigenvalues --- 0.22359 0.22758 0.22961 0.23555 0.23580 Eigenvalues --- 0.23764 0.24089 0.24562 0.24930 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25196 0.25461 Eigenvalues --- 0.26319 0.26748 0.28314 0.28797 0.29270 Eigenvalues --- 0.29481 0.32018 0.32979 0.34349 0.34585 Eigenvalues --- 0.34711 0.34748 0.34894 0.34977 0.35336 Eigenvalues --- 0.35575 0.35645 0.35666 0.35674 0.35721 Eigenvalues --- 0.35770 0.35921 0.36057 0.36194 0.36268 Eigenvalues --- 0.36522 0.37407 0.40790 0.41459 0.42163 Eigenvalues --- 0.42452 0.42742 0.43241 0.45157 0.45208 Eigenvalues --- 0.46209 0.46377 0.46425 0.46793 0.46970 Eigenvalues --- 0.47790 0.48056 0.48204 0.49218 0.50628 Eigenvalues --- 0.51115 0.51506 0.53135 0.53786 0.58654 Eigenvalues --- 0.62717 0.64238 1.30061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.83334783D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66850 0.44173 -0.04951 -0.02446 -0.04082 RFO-DIIS coefs: 0.00457 Iteration 1 RMS(Cart)= 0.01011813 RMS(Int)= 0.00001889 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30721 -0.00002 0.00006 -0.00022 -0.00016 3.30705 R2 3.26016 -0.00001 -0.00009 0.00013 0.00004 3.26020 R3 2.58475 0.00001 -0.00009 0.00015 0.00006 2.58482 R4 2.57066 -0.00013 0.00024 -0.00041 -0.00017 2.57049 R5 2.67737 -0.00030 0.00018 -0.00057 -0.00039 2.67699 R6 1.84398 0.00002 0.00023 -0.00032 -0.00009 1.84389 R7 2.57055 0.00027 0.00002 0.00019 0.00021 2.57075 R8 2.54967 -0.00017 -0.00014 0.00004 -0.00009 2.54957 R9 2.75134 -0.00009 0.00032 -0.00059 -0.00027 2.75107 R10 2.49740 0.00006 -0.00003 0.00012 0.00008 2.49749 R11 2.57380 -0.00004 0.00009 -0.00019 -0.00010 2.57370 R12 2.50105 0.00033 0.00015 0.00003 0.00018 2.50123 R13 2.46169 0.00017 0.00009 0.00000 0.00010 2.46178 R14 2.61577 0.00013 0.00012 -0.00006 0.00006 2.61583 R15 2.18565 -0.00004 0.00009 -0.00016 -0.00007 2.18558 R16 2.03985 0.00007 -0.00002 0.00011 0.00010 2.03995 R17 2.03826 0.00003 -0.00007 0.00015 0.00008 2.03833 R18 2.95204 0.00009 0.00018 -0.00012 0.00006 2.95209 R19 2.05843 -0.00001 -0.00008 0.00010 0.00003 2.05846 R20 2.05687 -0.00004 -0.00016 0.00019 0.00003 2.05691 R21 2.97681 0.00041 0.00075 -0.00049 0.00026 2.97707 R22 2.89640 0.00006 -0.00004 0.00011 0.00007 2.89647 R23 2.91483 -0.00003 0.00001 -0.00006 -0.00005 2.91478 R24 2.85445 0.00042 0.00042 -0.00003 0.00039 2.85485 R25 2.06167 -0.00009 -0.00019 0.00021 0.00002 2.06169 R26 2.06147 -0.00000 0.00000 -0.00001 -0.00001 2.06146 R27 2.06326 -0.00003 -0.00006 0.00005 -0.00000 2.06325 R28 2.06170 0.00004 0.00001 0.00004 0.00006 2.06176 R29 2.59065 -0.00010 -0.00010 0.00007 -0.00003 2.59062 R30 2.03725 0.00002 0.00001 0.00000 0.00001 2.03727 R31 2.78423 -0.00002 0.00002 -0.00005 -0.00003 2.78420 R32 2.70023 -0.00006 -0.00017 0.00023 0.00005 2.70028 R33 2.65429 0.00009 0.00014 -0.00014 -0.00000 2.65429 R34 2.65261 0.00013 0.00019 -0.00020 -0.00000 2.65260 R35 2.61939 -0.00014 -0.00003 -0.00008 -0.00011 2.61928 R36 2.04624 -0.00000 -0.00004 0.00006 0.00002 2.04626 R37 2.65257 0.00013 0.00014 -0.00011 0.00003 2.65260 R38 2.04590 0.00003 -0.00001 0.00005 0.00004 2.04594 R39 2.65028 0.00005 0.00012 -0.00015 -0.00003 2.65025 R40 2.62193 -0.00011 -0.00006 -0.00000 -0.00006 2.62187 R41 2.04609 0.00004 -0.00000 0.00005 0.00005 2.04613 R42 2.04407 -0.00001 -0.00002 0.00001 -0.00000 2.04407 R43 2.64327 -0.00001 -0.00001 -0.00000 -0.00001 2.64325 R44 2.63812 0.00005 0.00001 0.00004 0.00005 2.63816 R45 2.61575 0.00008 -0.00002 0.00010 0.00008 2.61582 R46 2.04146 -0.00001 0.00003 -0.00005 -0.00003 2.04143 R47 2.61578 0.00002 0.00003 -0.00005 -0.00002 2.61576 R48 2.63114 -0.00004 -0.00008 0.00012 0.00004 2.63117 R49 2.04494 0.00001 0.00002 -0.00003 -0.00001 2.04493 R50 2.61635 -0.00003 0.00003 -0.00009 -0.00006 2.61629 R51 2.04561 0.00000 -0.00002 0.00004 0.00002 2.04563 A1 1.55884 0.00026 0.00022 0.00015 0.00037 1.55921 A2 1.87518 -0.00023 -0.00049 -0.00005 -0.00054 1.87464 A3 1.90678 -0.00026 0.00008 -0.00061 -0.00052 1.90625 A4 2.11333 0.00037 -0.00004 0.00081 0.00076 2.11409 A5 2.26307 -0.00011 -0.00004 -0.00020 -0.00024 2.26283 A6 1.79343 0.00053 -0.00006 0.00108 0.00102 1.79445 A7 1.79189 0.00042 -0.00010 0.00096 0.00086 1.79274 A8 1.96705 0.00013 0.00016 0.00006 0.00022 1.96727 A9 2.00431 -0.00060 0.00007 -0.00125 -0.00118 2.00313 A10 2.12501 0.00030 -0.00004 0.00063 0.00059 2.12560 A11 2.15385 0.00030 -0.00003 0.00062 0.00059 2.15443 A12 1.92837 -0.00009 0.00001 -0.00018 -0.00017 1.92820 A13 2.15073 -0.00007 -0.00012 0.00002 -0.00010 2.15063 A14 2.20403 0.00016 0.00011 0.00017 0.00028 2.20431 A15 1.98727 -0.00015 0.00005 -0.00035 -0.00030 1.98697 A16 1.89367 0.00001 0.00000 -0.00050 -0.00050 1.89316 A17 1.85215 0.00011 0.00004 0.00064 0.00068 1.85283 A18 1.92839 -0.00000 0.00012 -0.00056 -0.00044 1.92795 A19 1.90727 0.00009 -0.00002 0.00061 0.00058 1.90786 A20 1.89158 -0.00005 -0.00022 0.00025 0.00003 1.89161 A21 1.91411 0.00019 0.00019 0.00040 0.00059 1.91470 A22 1.92502 0.00003 0.00059 -0.00019 0.00040 1.92542 A23 1.86666 -0.00016 -0.00062 0.00011 -0.00052 1.86615 A24 1.89978 -0.00001 0.00018 0.00015 0.00032 1.90010 A25 1.92572 -0.00020 -0.00044 -0.00022 -0.00065 1.92506 A26 1.93253 0.00015 0.00010 -0.00025 -0.00015 1.93238 A27 1.96052 -0.00025 0.00003 -0.00023 -0.00020 1.96032 A28 1.93405 0.00049 0.00123 0.00025 0.00148 1.93552 A29 1.87852 -0.00006 -0.00020 -0.00040 -0.00060 1.87793 A30 1.91288 -0.00008 0.00028 -0.00023 0.00005 1.91293 A31 1.89325 0.00009 -0.00054 0.00015 -0.00039 1.89285 A32 1.88224 -0.00019 -0.00089 0.00049 -0.00040 1.88184 A33 1.93540 -0.00006 0.00016 -0.00044 -0.00028 1.93512 A34 1.91896 -0.00000 -0.00019 0.00031 0.00013 1.91909 A35 1.93303 0.00004 -0.00000 0.00010 0.00010 1.93313 A36 1.89258 0.00003 0.00001 0.00004 0.00004 1.89263 A37 1.89597 0.00001 0.00011 -0.00019 -0.00007 1.89590 A38 1.88669 -0.00001 -0.00010 0.00019 0.00009 1.88677 A39 1.97983 -0.00030 -0.00030 -0.00007 -0.00037 1.97945 A40 2.13531 -0.00013 -0.00036 0.00041 0.00005 2.13535 A41 2.16787 0.00043 0.00062 -0.00037 0.00025 2.16812 A42 1.93125 -0.00015 -0.00008 -0.00019 -0.00028 1.93098 A43 2.10157 0.00007 0.00005 0.00002 0.00007 2.10163 A44 2.25017 0.00008 0.00003 0.00013 0.00017 2.25034 A45 1.98773 0.00006 -0.00000 0.00008 0.00007 1.98780 A46 2.09018 -0.00002 0.00009 -0.00014 -0.00005 2.09013 A47 2.20516 -0.00004 -0.00009 0.00007 -0.00002 2.20515 A48 2.11512 -0.00004 -0.00012 0.00011 -0.00001 2.11511 A49 2.09783 -0.00001 -0.00000 0.00002 0.00002 2.09785 A50 2.07023 0.00005 0.00012 -0.00013 -0.00001 2.07022 A51 2.11108 -0.00002 -0.00006 0.00007 0.00001 2.11109 A52 2.09871 0.00005 0.00010 -0.00002 0.00008 2.09879 A53 2.07327 -0.00003 -0.00003 -0.00006 -0.00009 2.07318 A54 2.09236 -0.00003 -0.00015 0.00019 0.00004 2.09240 A55 2.09777 -0.00002 -0.00012 0.00013 0.00001 2.09778 A56 2.09301 0.00005 0.00028 -0.00033 -0.00005 2.09296 A57 2.09615 -0.00007 -0.00013 0.00011 -0.00003 2.09613 A58 2.09760 -0.00000 -0.00017 0.00028 0.00010 2.09770 A59 2.08943 0.00007 0.00031 -0.00038 -0.00008 2.08935 A60 2.09288 -0.00004 -0.00022 0.00029 0.00007 2.09295 A61 2.09272 0.00005 0.00027 -0.00033 -0.00006 2.09266 A62 2.09759 -0.00001 -0.00005 0.00003 -0.00001 2.09757 A63 2.11034 -0.00002 0.00001 -0.00004 -0.00003 2.11030 A64 2.08480 0.00005 0.00016 -0.00010 0.00006 2.08486 A65 2.08802 -0.00003 -0.00017 0.00014 -0.00002 2.08800 A66 2.10015 -0.00001 -0.00017 0.00026 0.00009 2.10024 A67 2.14930 0.00004 0.00025 -0.00035 -0.00010 2.14920 A68 2.03368 -0.00003 -0.00008 0.00009 0.00001 2.03369 A69 2.09303 0.00001 0.00005 -0.00010 -0.00004 2.09298 A70 2.09051 -0.00004 0.00005 -0.00017 -0.00013 2.09038 A71 2.09965 0.00003 -0.00010 0.00027 0.00017 2.09982 A72 2.06502 0.00003 -0.00007 0.00014 0.00007 2.06509 A73 2.07132 -0.00000 0.00007 -0.00014 -0.00007 2.07125 A74 2.14684 -0.00003 0.00000 0.00000 0.00000 2.14685 A75 2.05553 0.00002 -0.00002 0.00006 0.00003 2.05556 A76 2.10715 -0.00002 0.00012 -0.00022 -0.00010 2.10705 A77 2.12051 0.00000 -0.00010 0.00016 0.00007 2.12057 A78 2.08059 -0.00001 0.00001 -0.00005 -0.00004 2.08055 A79 2.11724 0.00001 -0.00012 0.00021 0.00009 2.11733 A80 2.08535 0.00000 0.00011 -0.00016 -0.00005 2.08530 A81 2.08269 -0.00001 0.00006 -0.00012 -0.00007 2.08262 A82 2.04381 -0.00003 -0.00010 0.00013 0.00003 2.04384 A83 2.15669 0.00004 0.00004 -0.00000 0.00004 2.15673 A84 3.13909 0.00017 0.00142 0.00189 0.00331 3.14240 A85 3.14142 0.00009 -0.00000 0.00302 0.00302 3.14444 D1 -0.00336 0.00013 0.00047 0.00379 0.00426 0.00091 D2 3.11836 0.00004 -0.00139 0.00205 0.00065 3.11901 D3 0.00921 -0.00011 -0.00012 -0.00351 -0.00363 0.00558 D4 -3.11315 -0.00004 -0.00006 -0.00161 -0.00167 -3.11483 D5 1.30163 0.00016 0.00148 -0.00037 0.00110 1.30274 D6 -0.79046 0.00003 0.00077 -0.00069 0.00008 -0.79038 D7 -2.89318 -0.00007 0.00070 -0.00035 0.00035 -2.89283 D8 -0.00269 -0.00003 -0.00007 -0.00073 -0.00080 -0.00348 D9 3.14157 -0.00002 -0.00032 0.00029 -0.00003 3.14154 D10 0.00262 0.00000 -0.00010 0.00042 0.00031 0.00293 D11 -3.12826 -0.00001 0.00050 -0.00086 -0.00036 -3.12861 D12 3.14124 -0.00001 0.00018 -0.00071 -0.00053 3.14071 D13 0.01037 -0.00002 0.00079 -0.00199 -0.00120 0.00917 D14 -1.63482 -0.00007 -0.00037 -0.00000 -0.00038 -1.63520 D15 2.49330 0.00003 -0.00057 0.00135 0.00078 2.49408 D16 0.46379 0.00002 -0.00034 0.00098 0.00064 0.46443 D17 1.51004 -0.00006 -0.00069 0.00124 0.00056 1.51060 D18 -0.64502 0.00004 -0.00089 0.00260 0.00171 -0.64331 D19 -2.67453 0.00004 -0.00065 0.00223 0.00157 -2.67296 D20 0.00198 0.00005 0.00022 0.00083 0.00105 0.00303 D21 3.13755 -0.00001 -0.00006 -0.00003 -0.00009 3.13746 D22 -0.00048 -0.00005 -0.00028 -0.00060 -0.00087 -0.00136 D23 -3.13594 0.00001 0.00000 0.00028 0.00028 -3.13565 D24 -0.00131 0.00002 0.00022 0.00008 0.00030 -0.00100 D25 3.12916 0.00004 -0.00041 0.00141 0.00099 3.13016 D26 -0.00348 -0.00012 -0.00070 -0.00298 -0.00368 -0.00716 D27 -3.12477 -0.00002 0.00123 -0.00121 0.00001 -3.12476 D28 0.01093 0.00004 0.00061 0.00020 0.00081 0.01174 D29 3.13735 0.00004 0.00032 0.00100 0.00132 3.13867 D30 0.93613 -0.00001 0.00054 0.00578 0.00632 0.94244 D31 3.04358 0.00013 0.00149 0.00588 0.00737 3.05095 D32 -1.11570 0.00019 0.00144 0.00554 0.00698 -1.10873 D33 3.07222 -0.00011 0.00068 0.00443 0.00511 3.07732 D34 -1.10352 0.00003 0.00162 0.00454 0.00616 -1.09736 D35 1.02038 0.00009 0.00158 0.00419 0.00577 1.02615 D36 -1.13118 -0.00011 0.00047 0.00477 0.00524 -1.12595 D37 0.97627 0.00003 0.00142 0.00488 0.00629 0.98256 D38 3.10017 0.00008 0.00137 0.00453 0.00590 3.10607 D39 -1.09204 0.00011 0.00314 0.00075 0.00389 -1.08815 D40 1.05406 0.00019 0.00443 0.00047 0.00489 1.05896 D41 3.10826 0.00019 0.00392 0.00096 0.00488 3.11314 D42 3.09042 -0.00013 0.00243 0.00028 0.00271 3.09313 D43 -1.04667 -0.00006 0.00372 -0.00000 0.00372 -1.04295 D44 1.00753 -0.00005 0.00321 0.00049 0.00370 1.01123 D45 0.97067 0.00003 0.00280 0.00061 0.00341 0.97408 D46 3.11677 0.00010 0.00409 0.00033 0.00441 3.12118 D47 -1.11222 0.00011 0.00358 0.00082 0.00440 -1.10782 D48 -0.01908 0.00006 0.00548 -0.00152 0.00396 -0.01512 D49 3.13336 0.00008 0.00588 -0.00172 0.00416 3.13752 D50 2.06180 0.00008 0.00510 -0.00110 0.00400 2.06580 D51 -1.06894 0.00010 0.00550 -0.00130 0.00420 -1.06474 D52 -2.11699 0.00004 0.00509 -0.00122 0.00388 -2.11312 D53 1.03545 0.00006 0.00549 -0.00142 0.00407 1.03952 D54 1.03085 0.00019 0.00156 -0.00098 0.00058 1.03143 D55 3.12368 0.00018 0.00155 -0.00101 0.00053 3.12422 D56 -1.07550 0.00019 0.00130 -0.00052 0.00079 -1.07472 D57 -1.12711 -0.00021 -0.00025 -0.00097 -0.00122 -1.12833 D58 0.96573 -0.00021 -0.00026 -0.00101 -0.00126 0.96447 D59 3.04973 -0.00020 -0.00050 -0.00051 -0.00101 3.04872 D60 3.10512 0.00002 0.00098 -0.00152 -0.00054 3.10458 D61 -1.08523 0.00001 0.00097 -0.00155 -0.00058 -1.08581 D62 0.99877 0.00002 0.00073 -0.00106 -0.00033 0.99844 D63 2.33506 0.00006 0.00164 -0.00409 -0.00245 2.33261 D64 -0.82858 -0.00005 -0.00045 -0.00602 -0.00647 -0.83505 D65 -1.77470 0.00003 0.00272 -0.00437 -0.00164 -1.77635 D66 1.34484 -0.00009 0.00064 -0.00630 -0.00566 1.33918 D67 0.28313 -0.00002 0.00172 -0.00404 -0.00232 0.28082 D68 -2.88051 -0.00013 -0.00037 -0.00597 -0.00634 -2.88684 D69 -0.01322 0.00007 -0.00024 0.00267 0.00243 -0.01079 D70 -3.13846 0.00006 0.00008 0.00181 0.00189 -3.13658 D71 3.10705 -0.00001 -0.00030 0.00057 0.00026 3.10731 D72 -0.01819 -0.00001 0.00001 -0.00030 -0.00028 -0.01848 D73 2.86426 0.00004 -0.00070 0.00283 0.00213 2.86639 D74 -0.28024 0.00003 -0.00074 0.00288 0.00214 -0.27810 D75 -0.29456 0.00004 -0.00103 0.00374 0.00271 -0.29184 D76 2.84413 0.00004 -0.00108 0.00379 0.00271 2.84685 D77 3.12815 -0.00000 -0.00002 0.00007 0.00005 3.12820 D78 -0.03027 0.00001 0.00017 -0.00006 0.00011 -0.03017 D79 -0.01058 0.00000 0.00002 0.00002 0.00005 -0.01053 D80 3.11418 0.00001 0.00021 -0.00011 0.00010 3.11428 D81 -3.13008 -0.00000 -0.00002 -0.00006 -0.00008 -3.13016 D82 0.00382 -0.00000 -0.00012 0.00005 -0.00007 0.00375 D83 0.00868 -0.00000 -0.00006 -0.00002 -0.00008 0.00860 D84 -3.14060 -0.00001 -0.00016 0.00010 -0.00007 -3.14067 D85 0.00554 0.00000 0.00005 -0.00001 0.00004 0.00558 D86 3.13804 0.00000 0.00009 -0.00006 0.00003 3.13808 D87 -3.11946 -0.00001 -0.00014 0.00012 -0.00002 -3.11948 D88 0.01304 -0.00000 -0.00010 0.00007 -0.00002 0.01302 D89 3.14031 -0.00000 -0.00004 0.00002 -0.00002 3.14029 D90 0.00156 -0.00001 -0.00008 -0.00001 -0.00009 0.00147 D91 0.00778 -0.00000 -0.00009 0.00007 -0.00002 0.00776 D92 -3.13097 -0.00001 -0.00012 0.00004 -0.00009 -3.13105 D93 3.14102 -0.00000 0.00001 -0.00002 -0.00001 3.14101 D94 0.00177 0.00000 0.00013 -0.00016 -0.00003 0.00174 D95 -0.00342 0.00000 0.00004 0.00001 0.00006 -0.00337 D96 3.14051 0.00001 0.00016 -0.00012 0.00004 3.14055 D97 -0.00179 0.00000 0.00003 0.00000 0.00003 -0.00176 D98 -3.13567 0.00000 0.00013 -0.00012 0.00001 -3.13566 D99 3.13745 -0.00000 -0.00009 0.00014 0.00005 3.13750 D100 0.00357 0.00000 0.00001 0.00002 0.00003 0.00360 D101 -3.13254 0.00000 0.00016 -0.00017 -0.00001 -3.13255 D102 0.00992 0.00002 0.00059 -0.00064 -0.00005 0.00987 D103 -0.00110 -0.00002 -0.00021 0.00001 -0.00020 -0.00130 D104 3.14136 -0.00000 0.00022 -0.00045 -0.00023 3.14112 D105 -0.00821 0.00003 0.00067 -0.00069 -0.00001 -0.00822 D106 3.13362 -0.00001 -0.00028 0.00020 -0.00008 3.13355 D107 -3.13933 0.00005 0.00106 -0.00088 0.00018 -3.13915 D108 0.00250 0.00001 0.00011 0.00000 0.00011 0.00261 D109 3.14116 0.00001 0.00007 -0.00001 0.00007 3.14122 D110 -0.00071 0.00002 0.00010 0.00013 0.00023 -0.00048 D111 -0.00130 -0.00001 -0.00035 0.00046 0.00010 -0.00120 D112 3.14001 0.00000 -0.00032 0.00059 0.00027 3.14027 D113 -3.14065 0.00001 0.00014 -0.00013 0.00001 -3.14064 D114 0.00040 0.00000 -0.00003 0.00014 0.00011 0.00050 D115 0.00122 -0.00000 0.00011 -0.00027 -0.00015 0.00107 D116 -3.14091 -0.00001 -0.00006 0.00000 -0.00006 -3.14097 D117 0.00011 -0.00001 -0.00021 0.00027 0.00006 0.00017 D118 -3.14096 -0.00001 -0.00039 0.00049 0.00010 -3.14087 D119 -3.14093 -0.00000 -0.00003 -0.00000 -0.00004 -3.14097 D120 0.00118 -0.00001 -0.00021 0.00021 0.00000 0.00118 D121 3.13980 -0.00004 -0.00083 0.00072 -0.00011 3.13969 D122 -0.00203 0.00000 0.00010 -0.00015 -0.00004 -0.00207 D123 -0.00230 -0.00003 -0.00065 0.00051 -0.00015 -0.00245 D124 3.13906 0.00001 0.00028 -0.00036 -0.00008 3.13897 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.053091 0.001800 NO RMS Displacement 0.010121 0.001200 NO Predicted change in Energy=-9.144456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944088 8.038373 6.742290 2 9 0 -2.001254 10.803335 2.731505 3 9 0 2.420490 9.303654 -0.061329 4 8 0 1.112121 8.453242 4.480672 5 7 0 1.104311 11.285757 5.071304 6 7 0 2.098397 11.101947 5.981609 7 7 0 2.640285 12.766223 4.551080 8 7 0 -0.479994 7.369968 6.512154 9 7 0 3.731648 4.063012 11.967577 10 6 0 2.992376 12.008197 5.626402 11 6 0 1.449842 12.283766 4.231744 12 6 0 -0.102962 10.472750 5.100829 13 6 0 -0.041212 9.216567 4.174222 14 6 0 -1.341808 8.355620 4.395813 15 6 0 -1.395672 7.125937 3.466252 16 6 0 -1.453528 7.908658 5.834568 17 6 0 -2.158032 7.316315 8.097703 18 6 0 -0.849916 7.031701 7.802446 19 6 0 2.961131 4.568216 11.268506 20 6 0 0.132971 6.407091 8.704947 21 6 0 -0.086462 6.348945 10.091073 22 6 0 0.834062 5.746201 10.933987 23 6 0 2.008289 5.189288 10.403522 24 6 0 2.243149 5.248285 9.022136 25 6 0 1.313824 5.852042 8.187385 26 6 0 0.083083 9.643442 2.707375 27 6 0 1.206095 9.277795 1.957943 28 6 0 1.314513 9.677063 0.636983 29 6 0 0.350340 10.436869 -0.002607 30 6 0 -0.773431 10.809646 0.730080 31 6 0 -0.880922 10.411375 2.051674 32 1 0 3.921836 12.130398 6.161636 33 1 0 0.817295 12.625103 3.427482 34 1 0 0.940665 7.990295 5.322312 35 1 0 -2.200170 8.992272 4.176342 36 1 0 -2.702949 7.129740 9.009022 37 1 0 -0.976225 6.791124 10.521567 38 1 0 0.653983 5.711211 12.000997 39 1 0 3.148347 4.820541 8.609784 40 1 0 1.497014 5.890094 7.122013 41 1 0 1.984883 8.683804 2.413649 42 1 0 0.472714 10.728155 -1.037586 43 1 0 -1.562767 11.403053 0.286653 44 1 0 -0.949977 11.102819 4.832255 45 1 0 -0.227302 10.152453 6.133647 46 1 0 -0.532196 6.478974 3.627080 47 1 0 -2.301189 6.548813 3.663867 48 1 0 -1.410968 7.432881 2.419396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961889 0.000000 3 F 8.756076 5.440660 0.000000 4 O 4.662603 4.275000 4.802583 0.000000 5 N 5.452268 3.918153 5.657295 2.893449 0.000000 6 N 5.949015 5.240180 6.313058 3.200186 1.360385 7 N 7.638009 5.357953 5.771656 4.576248 2.195821 8 N 2.563491 5.328748 7.440607 2.799149 4.463124 9 N 9.363363 12.790744 13.186282 9.065858 10.326157 10 C 7.228161 5.896478 6.323915 4.181598 2.096388 11 C 6.605514 4.043816 5.315421 3.853431 1.349176 12 C 4.085656 3.053931 5.863657 2.437095 1.455802 13 C 4.050901 2.905345 4.899741 1.416600 2.529531 14 C 2.859003 3.032507 5.909295 2.457336 3.876272 15 C 3.736650 3.798663 5.634658 3.013273 5.111771 16 C 1.750015 4.278804 7.191358 2.951637 4.304638 17 C 1.725224 6.401560 9.564632 5.006937 5.963090 18 C 2.553993 6.423803 8.814549 4.111514 5.419883 19 C 8.209765 11.678286 12.291534 8.036601 9.326223 20 C 3.997674 7.717765 9.511594 4.794786 6.160215 21 C 4.715351 8.813130 10.866755 6.110750 7.140597 22 C 6.090878 10.044617 11.664870 7.003618 8.070363 23 C 6.785864 10.317645 11.252156 6.821778 8.149641 24 C 6.315831 9.404551 9.949211 5.672378 7.304594 25 C 4.999816 8.079088 9.009973 4.532840 6.267305 26 C 5.293444 2.385455 3.639320 2.370670 3.054221 27 C 6.453693 3.634936 2.356456 2.655726 3.706115 28 C 7.622057 4.080419 1.360243 4.038892 4.721788 29 C 7.880335 3.624867 2.360751 4.961339 5.199391 30 C 6.966949 2.348040 3.618767 4.814031 4.753823 31 C 5.647094 1.367825 4.073224 3.702234 3.718045 32 H 8.013909 6.972079 6.997844 4.923577 3.136987 33 H 6.795149 3.427454 5.076816 4.312836 2.139715 34 H 4.136418 4.824974 5.735712 0.975744 3.309057 35 H 2.836799 2.325311 6.277365 3.369635 4.120755 36 H 2.453943 7.307181 10.641748 6.067320 6.875560 37 H 4.439713 8.822335 11.395094 6.604259 7.364490 38 H 6.783495 10.904288 12.709284 8.017725 8.904999 39 H 7.138609 9.842072 9.788579 5.864494 7.648394 40 H 4.947998 7.460186 8.006597 3.700615 5.785568 41 H 6.591545 4.525785 2.588336 2.255540 3.822133 42 H 8.912683 4.509125 2.603097 6.002936 6.166715 43 H 7.409747 2.555236 4.516072 5.783269 5.479046 44 H 4.124989 2.368127 6.208399 3.375813 2.076226 45 H 3.495813 3.891674 6.790360 2.722810 2.046007 46 H 4.237155 4.654061 5.504682 2.707422 5.279119 47 H 3.479769 4.365801 6.615171 3.993082 6.001412 48 H 4.626499 3.435959 4.932936 3.414085 5.310735 6 7 8 9 10 6 N 0.000000 7 N 2.260502 0.000000 8 N 4.566973 6.534640 0.000000 9 N 9.383279 11.486574 7.644313 0.000000 10 C 1.321612 1.361943 5.861320 10.192300 0.000000 11 C 2.208925 1.323592 5.750647 11.516533 2.097718 12 C 2.453089 3.617685 3.429467 10.145994 3.494988 13 C 3.376275 4.464583 3.011376 10.076209 4.370890 14 C 4.678896 5.944290 2.488600 10.074624 5.800070 15 C 5.860392 7.019873 3.189912 10.389583 6.910693 16 C 4.778587 6.480940 1.302720 8.904428 6.051084 17 C 6.076681 8.081082 2.309254 7.761974 7.392415 18 C 5.345549 7.459063 1.384239 6.866743 6.653111 19 C 8.448978 10.603493 6.504924 1.156559 9.337432 20 C 5.772447 7.998737 2.472084 5.393508 7.001859 21 C 6.652242 8.905511 3.742461 4.829568 7.838346 22 C 7.403284 9.658398 4.890395 3.506770 8.487719 23 C 7.383831 9.594813 5.107804 2.585485 8.383724 24 C 6.597812 8.755995 4.268144 3.506583 7.601892 25 C 5.748261 7.923895 2.885876 4.830771 6.875639 26 C 4.112096 4.437374 4.467895 11.410721 4.751501 27 C 4.507064 4.577159 5.217618 11.565688 4.909530 28 C 5.586573 5.159528 6.562056 12.874100 5.757058 29 C 6.269679 5.604088 7.248273 13.976574 6.413671 30 C 5.992612 5.484678 6.734232 13.859803 6.292202 31 C 4.979721 4.918458 5.413574 12.645262 5.507355 32 H 2.101202 2.154191 6.493124 9.941218 1.079493 33 H 3.238023 2.146085 6.230137 12.439296 3.153855 34 H 3.384878 5.127670 1.954175 8.208086 4.521673 35 H 5.117362 6.149238 3.323687 10.963002 6.177460 36 H 6.927957 8.955074 3.351654 7.717636 8.226676 37 H 6.974791 9.188453 4.081261 5.630063 8.181093 38 H 8.208496 10.450831 5.845064 3.491375 9.260431 39 H 6.889539 8.936725 4.905556 3.491255 7.783784 40 H 5.368947 7.429530 2.543721 5.640151 6.473341 41 H 4.311687 4.654493 4.959792 10.755485 4.731640 42 H 7.214684 6.331293 8.317671 14.972609 7.238504 43 H 6.776969 6.140782 7.496334 14.776704 7.044746 44 H 3.257852 3.966857 4.120330 11.062970 4.122199 45 H 2.516651 4.190390 2.819458 9.316078 3.750655 46 H 5.816847 7.102669 3.019975 9.673734 6.855086 47 H 6.742352 7.991339 3.479050 10.560584 7.853550 48 H 6.202182 7.028603 4.197779 11.356508 7.113919 11 12 13 14 15 11 C 0.000000 12 C 2.538954 0.000000 13 C 3.410903 1.562180 0.000000 14 C 4.821883 2.552259 1.575399 0.000000 15 C 5.940212 3.942600 2.589694 1.542435 0.000000 16 C 5.490006 2.989477 2.542049 1.510719 2.494979 17 C 7.255203 4.813279 4.846193 3.930695 4.697635 18 C 6.754478 4.438186 4.311803 3.687799 4.371419 19 C 10.551290 9.071517 8.997227 8.949504 9.295097 20 C 7.501933 5.438283 5.333945 4.953824 5.504309 21 C 8.480216 6.473683 6.575289 6.167545 6.797499 22 C 9.382910 7.565977 7.648789 7.368256 7.914698 23 C 9.419889 7.777590 7.695688 7.572409 7.966384 24 C 8.548402 6.940887 6.668421 6.626485 6.901771 25 C 7.551997 5.734549 5.409402 5.262727 5.590463 26 C 3.341113 2.539878 1.532746 2.557269 3.016694 27 C 3.776962 3.608223 2.543898 3.644918 3.697929 28 C 4.442467 4.750607 3.816033 4.788638 4.675265 29 C 4.748648 5.123654 4.369023 5.151803 5.103314 30 C 4.402002 4.434690 3.864733 4.447797 4.630716 31 C 3.700136 3.147433 2.576410 3.151751 3.613876 32 H 3.139866 4.480190 5.305278 6.713644 7.783675 33 H 1.078640 2.877427 3.593435 4.881381 5.927862 34 H 4.458979 2.701999 1.945749 2.490291 3.106533 35 H 4.915240 2.728511 2.170578 1.090999 2.152824 36 H 8.162845 5.762779 5.900422 4.963586 5.694848 37 H 8.695791 6.610700 6.858995 6.332942 7.075698 38 H 10.207505 8.417692 8.604024 8.295475 8.890692 39 H 8.817702 7.404811 7.012313 7.100410 7.240088 40 H 7.016760 5.257931 4.703301 4.644340 4.822814 41 H 4.068349 3.844523 2.736516 3.886329 3.868213 42 H 5.580371 6.170638 5.450868 6.200261 6.062292 43 H 5.041349 5.115934 4.712646 5.120631 5.332118 44 H 2.741237 1.089291 2.194722 2.809112 4.228498 45 H 3.312483 1.088469 2.179416 2.736932 4.199986 46 H 6.163578 4.278600 2.834580 2.183626 1.090879 47 H 6.876219 4.721688 3.533393 2.172719 1.091827 48 H 5.916073 4.259315 2.852575 2.182306 1.091034 16 17 18 19 20 16 C 0.000000 17 C 2.443149 0.000000 18 C 2.237397 1.370894 0.000000 19 C 7.757283 6.619054 5.710202 0.000000 20 C 3.607043 2.538529 1.473334 4.236954 0.000000 21 C 4.734913 3.033270 2.507355 3.720910 1.404591 22 C 5.992776 4.411620 3.780852 2.454379 2.428358 23 C 6.344643 5.215293 4.281287 1.428928 2.808027 24 C 5.559100 4.949921 3.772965 2.454418 2.428228 25 C 4.174165 3.769075 2.494302 3.722249 1.403697 26 C 3.892298 6.284406 5.800984 10.360214 6.815228 27 C 4.896565 7.270585 6.590169 10.580494 7.410439 28 C 6.148512 8.561194 7.938926 11.909699 8.785261 29 C 6.611990 9.035753 8.599688 12.972868 9.597285 30 C 5.910505 8.270572 8.018546 12.804719 9.154375 31 C 4.571844 6.911214 6.670422 11.569523 7.831240 32 H 6.842850 7.993031 7.173463 9.175492 7.319847 33 H 5.761559 7.671165 7.294248 11.445135 8.184352 34 H 2.449741 4.214139 3.205642 7.151931 3.821142 35 H 2.116934 4.264702 4.337702 9.823955 5.712703 36 H 3.499275 1.078075 2.213407 6.614263 2.942300 37 H 4.841968 2.747291 2.732664 4.582795 2.162846 38 H 6.877152 5.071439 4.651155 2.676922 3.408760 39 H 6.198027 5.886321 4.639733 2.677222 3.408619 40 H 3.799712 4.042950 2.697097 4.591775 2.152575 41 H 4.911844 7.165351 6.309094 9.813237 6.942150 42 H 7.673752 10.100247 9.672604 13.984883 10.663206 43 H 6.557598 8.835625 8.723761 13.703347 9.934930 44 H 3.385389 5.143944 5.040441 9.971114 6.182264 45 H 2.574431 3.953342 3.593276 8.229008 4.557315 46 H 2.786728 4.830213 4.223758 8.616596 5.121753 47 H 2.698082 4.502050 4.412166 9.457553 5.599796 48 H 3.448417 5.728426 5.427057 10.277563 6.553179 21 22 23 24 25 21 C 0.000000 22 C 1.386063 0.000000 23 C 2.414625 1.403693 0.000000 24 C 2.789475 2.426648 1.402450 0.000000 25 C 2.414900 2.790197 2.415117 1.387435 0.000000 26 C 8.087116 9.133980 9.098163 7.991213 6.776425 27 C 8.740518 9.652975 9.417388 8.198491 7.110086 28 C 10.120223 11.032262 10.770642 9.528233 8.464003 29 C 10.898821 11.909889 11.771722 10.580649 9.435301 30 C 10.392207 11.504010 11.528308 10.430086 9.194883 31 C 9.042479 10.178433 10.265042 9.219797 7.953073 32 H 8.058047 8.547962 8.356689 7.639628 7.093879 33 H 9.198390 10.181709 10.265230 9.367533 8.293225 34 H 5.146853 6.044685 5.899504 4.785789 3.594441 35 H 6.814615 8.087602 8.423276 7.565860 6.188511 36 H 2.937086 4.257947 5.282589 5.291874 4.294423 37 H 1.082832 2.130515 3.389268 3.872082 3.402148 38 H 2.145408 1.082665 2.158350 3.407838 3.872837 39 H 3.872238 3.408031 2.157128 1.082766 2.146599 40 H 3.396065 3.871867 3.394235 2.139884 1.081676 41 H 8.287634 9.085707 8.720680 7.452624 6.465696 42 H 11.972351 12.971854 12.803749 11.591437 10.468239 43 H 11.128797 12.292700 12.398159 11.343492 10.075219 44 H 7.141438 8.313079 8.646398 7.875705 6.629657 45 H 5.490694 6.601880 6.918288 6.204624 5.008636 46 H 6.480648 7.469572 7.351022 6.190619 4.959558 47 H 6.801024 7.957928 8.114361 7.145168 5.832326 48 H 7.860271 8.965674 8.970580 7.856285 6.572157 26 27 28 29 30 26 C 0.000000 27 C 1.398750 0.000000 28 C 2.409164 1.384234 0.000000 29 C 2.836364 2.433008 1.384200 0.000000 30 C 2.450173 2.787963 2.377166 1.392356 0.000000 31 C 1.396055 2.376853 2.713024 2.395147 1.384480 32 H 5.731744 5.760523 6.583219 7.322672 7.300118 33 H 3.154033 3.676300 4.089627 4.095354 3.619706 34 H 3.210333 3.612076 4.993722 5.889736 5.654686 35 H 2.791976 4.074979 5.034778 5.104467 4.149115 36 H 7.334264 8.343409 9.629117 10.073190 9.263133 37 H 8.385669 9.180507 10.548987 11.216483 10.585975 38 H 10.107412 10.671845 12.054256 12.903898 12.452515 39 H 8.215512 8.239323 9.513900 10.655762 10.646101 40 H 5.964549 6.182942 7.511994 8.529258 8.379363 41 H 2.150354 1.080279 2.143012 3.403419 3.868062 42 H 3.918309 3.408018 2.148860 1.082129 2.164292 43 H 3.415398 3.869952 3.373501 2.162674 1.082501 44 H 2.777068 4.030016 4.976043 5.050764 4.116426 45 H 3.477753 4.500684 5.728569 6.169942 5.470713 46 H 3.352355 3.693382 4.751713 5.442282 5.215891 47 H 4.021984 4.760101 5.658734 5.965788 5.394057 48 H 2.683599 3.235068 3.954946 4.241728 3.829202 31 32 33 34 35 31 C 0.000000 32 H 6.550825 0.000000 33 H 3.110849 4.166354 0.000000 34 H 4.458350 5.170328 5.008698 0.000000 35 H 2.875497 7.160180 4.781563 3.490280 0.000000 36 H 7.905290 8.775076 8.587475 5.254361 5.203519 37 H 9.211644 8.456231 9.358316 5.669632 6.826784 38 H 11.110198 9.272699 11.015160 7.062665 8.951915 39 H 9.513214 7.747626 9.654079 5.072343 8.103417 40 H 7.197562 6.763392 7.711804 2.821221 5.654172 41 H 3.365764 5.447771 4.233788 3.167281 4.551583 42 H 3.387655 8.105031 4.863536 6.939969 6.110862 43 H 2.136266 8.070026 4.125882 6.578142 4.620370 44 H 2.866094 5.153420 2.722864 3.674574 2.539215 45 H 4.142072 4.596563 3.811629 2.587922 3.011523 46 H 4.250563 7.628956 6.295702 2.706885 3.066022 47 H 4.419922 8.724619 6.833895 3.916367 2.498665 48 H 3.047556 8.031801 5.739388 3.777276 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.320351 0.000000 38 H 4.715202 2.452041 0.000000 39 H 6.303130 4.954816 4.302960 0.000000 40 H 4.768356 4.299504 4.954512 2.466638 0.000000 41 H 8.239529 8.836783 10.125456 7.393953 5.496501 42 H 11.134081 12.296896 13.971658 11.624571 9.541230 43 H 9.779618 11.241324 13.211241 11.610278 9.299307 44 H 6.025251 7.138604 9.112244 8.398392 6.197036 45 H 4.851124 5.577926 7.411281 6.779051 4.702960 46 H 5.839603 6.915819 8.492289 6.412811 4.083998 47 H 5.391620 6.988726 8.884951 7.559528 5.178710 48 H 6.721926 8.139167 9.951646 8.119888 5.740310 41 42 43 44 45 41 H 0.000000 42 H 4.286845 0.000000 43 H 4.950176 2.520372 0.000000 44 H 4.507183 6.051401 4.596536 0.000000 45 H 4.570457 7.228280 6.126565 1.766090 0.000000 46 H 3.559407 6.389404 6.038797 4.796554 4.457610 47 H 4.948904 6.874961 5.959403 4.891817 4.836015 48 H 3.618929 5.133986 4.509312 4.416203 4.753188 46 47 48 46 H 0.000000 47 H 1.770753 0.000000 48 H 1.772196 1.767138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258127 0.0707138 0.0648979 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2197546299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.008216 0.001469 -0.001429 Rot= 1.000000 -0.000028 -0.000064 0.000196 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3148 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2975 2767. Error on total polarization charges = 0.01879 SCF Done: E(RB3LYP) = -1795.82268506 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000087986 0.000104363 0.000089684 2 9 -0.000006297 0.000032418 -0.000012862 3 9 -0.000066022 0.000025244 0.000042329 4 8 -0.000052866 -0.000036650 0.000062730 5 7 -0.000035684 -0.000106851 -0.000001296 6 7 0.000023080 0.000072858 -0.000128356 7 7 -0.000049325 -0.000091490 0.000036056 8 7 0.000111917 0.000003820 -0.000018419 9 7 0.000027188 0.000043182 0.000084653 10 6 0.000169682 0.000052720 0.000118633 11 6 -0.000028793 0.000108530 -0.000050608 12 6 -0.000006560 0.000140022 0.000044803 13 6 0.000086238 -0.000079682 0.000087924 14 6 -0.000075353 -0.000073092 -0.000006371 15 6 0.000022277 0.000018384 -0.000030700 16 6 -0.000105220 -0.000053694 -0.000015283 17 6 -0.000046386 -0.000093769 0.000025171 18 6 -0.000040668 0.000096907 -0.000025955 19 6 -0.000068019 -0.000075260 -0.000198030 20 6 -0.000042126 0.000034854 -0.000005160 21 6 -0.000023576 -0.000021919 0.000112288 22 6 -0.000110721 0.000067224 0.000048416 23 6 0.000037528 0.000033441 0.000039573 24 6 0.000051304 -0.000006292 -0.000071742 25 6 0.000119932 -0.000041932 -0.000023458 26 6 0.000064605 0.000034445 -0.000008593 27 6 -0.000037400 0.000004784 0.000020756 28 6 0.000121815 -0.000043839 -0.000097202 29 6 -0.000082259 0.000036154 0.000065650 30 6 0.000005689 0.000013069 -0.000022160 31 6 -0.000000792 -0.000059716 -0.000078648 32 1 0.000002608 -0.000002142 0.000010066 33 1 -0.000003473 -0.000027297 0.000021525 34 1 -0.000033008 0.000036685 -0.000094935 35 1 0.000015602 -0.000091911 0.000022222 36 1 -0.000021263 -0.000004714 -0.000001272 37 1 0.000012539 -0.000035792 0.000022665 38 1 -0.000034658 0.000013097 0.000008055 39 1 0.000011732 -0.000001943 -0.000035224 40 1 0.000018725 -0.000018166 0.000012694 41 1 -0.000009774 -0.000001231 0.000001804 42 1 0.000004307 0.000001073 -0.000010224 43 1 0.000006220 -0.000000807 -0.000003764 44 1 0.000006160 -0.000059768 0.000028794 45 1 -0.000047551 0.000017210 -0.000043404 46 1 -0.000003950 0.000000399 0.000007376 47 1 0.000024661 0.000032285 -0.000001305 48 1 -0.000000049 0.000004790 -0.000028897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198030 RMS 0.000057547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133373 RMS 0.000039082 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.48D-06 DEPred=-9.14D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 6.1177D-01 8.7629D-02 Trust test= 9.27D-01 RLast= 2.92D-02 DXMaxT set to 3.64D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00258 0.00415 0.00664 0.00783 Eigenvalues --- 0.00967 0.01063 0.01254 0.01473 0.01560 Eigenvalues --- 0.01666 0.01747 0.01761 0.01902 0.01959 Eigenvalues --- 0.02053 0.02057 0.02116 0.02122 0.02142 Eigenvalues --- 0.02157 0.02158 0.02160 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02250 Eigenvalues --- 0.02268 0.02284 0.02308 0.02419 0.02429 Eigenvalues --- 0.02490 0.02822 0.02908 0.04324 0.04463 Eigenvalues --- 0.04988 0.05384 0.05401 0.05475 0.05581 Eigenvalues --- 0.05938 0.06765 0.07966 0.09698 0.12820 Eigenvalues --- 0.15651 0.15886 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16082 0.16293 0.17810 Eigenvalues --- 0.18201 0.19213 0.20638 0.21930 0.22022 Eigenvalues --- 0.22348 0.22795 0.23099 0.23578 0.23692 Eigenvalues --- 0.24066 0.24088 0.24600 0.24914 0.24990 Eigenvalues --- 0.24999 0.25000 0.25046 0.25230 0.25534 Eigenvalues --- 0.26353 0.26925 0.28313 0.28679 0.29315 Eigenvalues --- 0.29423 0.31435 0.32418 0.34572 0.34669 Eigenvalues --- 0.34748 0.34794 0.34963 0.35079 0.35320 Eigenvalues --- 0.35588 0.35633 0.35646 0.35676 0.35722 Eigenvalues --- 0.35779 0.35904 0.36126 0.36133 0.36239 Eigenvalues --- 0.36969 0.37405 0.40999 0.41465 0.42101 Eigenvalues --- 0.42169 0.42777 0.43232 0.45168 0.45790 Eigenvalues --- 0.46244 0.46411 0.46481 0.46808 0.46955 Eigenvalues --- 0.47838 0.48172 0.48219 0.49129 0.50760 Eigenvalues --- 0.51006 0.51526 0.53140 0.53888 0.58842 Eigenvalues --- 0.62647 0.64258 1.30363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.43316760D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38808 -0.19547 0.01633 -0.07139 -0.04476 RFO-DIIS coefs: -0.07365 -0.01914 Iteration 1 RMS(Cart)= 0.00507290 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30705 0.00001 -0.00051 0.00025 -0.00026 3.30679 R2 3.26020 -0.00003 0.00007 -0.00008 -0.00001 3.26019 R3 2.58482 0.00001 0.00004 0.00005 0.00009 2.58491 R4 2.57049 -0.00008 0.00024 -0.00046 -0.00023 2.57026 R5 2.67699 -0.00008 0.00008 -0.00044 -0.00036 2.67662 R6 1.84389 -0.00009 0.00015 -0.00036 -0.00021 1.84368 R7 2.57075 0.00005 -0.00014 0.00020 0.00006 2.57081 R8 2.54957 0.00003 -0.00002 0.00012 0.00010 2.54967 R9 2.75107 0.00007 -0.00016 0.00002 -0.00014 2.75092 R10 2.49749 0.00001 0.00007 0.00002 0.00008 2.49757 R11 2.57370 0.00001 -0.00012 0.00001 -0.00011 2.57359 R12 2.50123 0.00005 -0.00007 0.00007 -0.00000 2.50122 R13 2.46178 0.00003 0.00014 -0.00003 0.00011 2.46190 R14 2.61583 0.00003 -0.00007 0.00008 0.00002 2.61585 R15 2.18558 0.00005 -0.00008 0.00002 -0.00006 2.18552 R16 2.03995 0.00001 -0.00001 0.00005 0.00004 2.03999 R17 2.03833 -0.00002 0.00006 -0.00004 0.00002 2.03836 R18 2.95209 0.00010 -0.00030 0.00048 0.00018 2.95227 R19 2.05846 -0.00005 0.00016 -0.00016 0.00000 2.05846 R20 2.05691 -0.00004 0.00014 -0.00013 0.00002 2.05693 R21 2.97707 0.00006 -0.00021 0.00027 0.00007 2.97714 R22 2.89647 0.00011 -0.00025 0.00049 0.00024 2.89671 R23 2.91478 -0.00001 0.00007 -0.00010 -0.00003 2.91475 R24 2.85485 0.00004 -0.00002 0.00016 0.00014 2.85499 R25 2.06169 -0.00007 0.00012 -0.00019 -0.00006 2.06163 R26 2.06146 -0.00000 0.00001 -0.00002 -0.00001 2.06145 R27 2.06325 -0.00004 0.00008 -0.00012 -0.00004 2.06321 R28 2.06176 0.00003 -0.00003 0.00011 0.00008 2.06183 R29 2.59062 0.00001 0.00005 -0.00000 0.00005 2.59067 R30 2.03727 0.00001 -0.00003 0.00004 0.00001 2.03728 R31 2.78420 -0.00000 0.00001 -0.00002 -0.00001 2.78419 R32 2.70028 -0.00008 0.00019 -0.00020 -0.00001 2.70028 R33 2.65429 0.00009 -0.00014 0.00021 0.00007 2.65436 R34 2.65260 0.00013 -0.00024 0.00032 0.00008 2.65268 R35 2.61928 -0.00009 0.00005 -0.00022 -0.00017 2.61910 R36 2.04626 -0.00002 0.00002 -0.00003 -0.00000 2.04625 R37 2.65260 0.00013 -0.00019 0.00032 0.00013 2.65273 R38 2.04594 0.00001 -0.00000 0.00006 0.00005 2.04599 R39 2.65025 0.00005 -0.00015 0.00012 -0.00002 2.65022 R40 2.62187 -0.00008 0.00011 -0.00021 -0.00010 2.62178 R41 2.04613 0.00002 -0.00002 0.00009 0.00007 2.04620 R42 2.04407 -0.00001 0.00001 -0.00003 -0.00002 2.04405 R43 2.64325 -0.00001 -0.00005 0.00000 -0.00004 2.64321 R44 2.63816 0.00006 0.00002 0.00012 0.00014 2.63830 R45 2.61582 0.00004 -0.00006 0.00016 0.00010 2.61592 R46 2.04143 -0.00001 -0.00000 -0.00002 -0.00002 2.04141 R47 2.61576 0.00003 -0.00014 0.00013 -0.00002 2.61574 R48 2.63117 -0.00006 0.00019 -0.00019 0.00000 2.63117 R49 2.04493 0.00001 -0.00005 0.00004 -0.00001 2.04492 R50 2.61629 -0.00001 -0.00005 -0.00003 -0.00008 2.61621 R51 2.04563 -0.00000 0.00002 -0.00001 0.00001 2.04564 A1 1.55921 0.00005 0.00004 0.00019 0.00023 1.55943 A2 1.87464 -0.00008 0.00034 -0.00062 -0.00028 1.87436 A3 1.90625 -0.00008 0.00023 -0.00056 -0.00034 1.90591 A4 2.11409 0.00006 0.00031 0.00026 0.00057 2.11466 A5 2.26283 0.00001 -0.00053 0.00030 -0.00023 2.26260 A6 1.79445 0.00013 -0.00045 0.00103 0.00058 1.79503 A7 1.79274 0.00010 -0.00033 0.00083 0.00050 1.79324 A8 1.96727 -0.00005 0.00016 -0.00017 -0.00001 1.96726 A9 2.00313 -0.00013 0.00049 -0.00114 -0.00065 2.00248 A10 2.12560 0.00006 -0.00028 0.00055 0.00027 2.12587 A11 2.15443 0.00007 -0.00021 0.00059 0.00038 2.15481 A12 1.92820 -0.00002 0.00007 -0.00016 -0.00009 1.92811 A13 2.15063 -0.00002 0.00030 -0.00027 0.00003 2.15065 A14 2.20431 0.00004 -0.00036 0.00043 0.00007 2.20438 A15 1.98697 0.00002 0.00021 -0.00001 0.00020 1.98717 A16 1.89316 0.00002 -0.00053 0.00047 -0.00006 1.89310 A17 1.85283 0.00001 0.00004 0.00031 0.00035 1.85318 A18 1.92795 -0.00001 -0.00003 -0.00026 -0.00028 1.92767 A19 1.90786 -0.00002 0.00000 -0.00004 -0.00004 1.90781 A20 1.89161 -0.00002 0.00032 -0.00048 -0.00016 1.89145 A21 1.91470 0.00001 -0.00015 0.00036 0.00021 1.91491 A22 1.92542 -0.00006 0.00066 -0.00089 -0.00023 1.92519 A23 1.86615 0.00002 -0.00032 0.00004 -0.00028 1.86587 A24 1.90010 0.00004 -0.00009 0.00046 0.00037 1.90047 A25 1.92506 -0.00001 0.00000 0.00005 0.00005 1.92511 A26 1.93238 0.00000 -0.00011 -0.00003 -0.00013 1.93225 A27 1.96032 -0.00008 0.00032 -0.00066 -0.00035 1.95997 A28 1.93552 -0.00003 0.00048 -0.00012 0.00035 1.93588 A29 1.87793 0.00006 -0.00053 0.00054 0.00001 1.87794 A30 1.91293 0.00010 -0.00040 0.00060 0.00020 1.91313 A31 1.89285 -0.00002 0.00005 -0.00023 -0.00017 1.89268 A32 1.88184 -0.00003 0.00006 -0.00011 -0.00005 1.88179 A33 1.93512 -0.00000 -0.00012 -0.00011 -0.00023 1.93490 A34 1.91909 -0.00002 0.00016 -0.00011 0.00005 1.91914 A35 1.93313 0.00001 0.00005 0.00008 0.00013 1.93326 A36 1.89263 0.00001 -0.00006 0.00008 0.00002 1.89264 A37 1.89590 0.00000 -0.00011 0.00005 -0.00007 1.89583 A38 1.88677 0.00000 0.00008 0.00003 0.00010 1.88688 A39 1.97945 -0.00001 -0.00001 -0.00009 -0.00011 1.97934 A40 2.13535 0.00005 0.00043 0.00004 0.00047 2.13583 A41 2.16812 -0.00004 -0.00043 0.00009 -0.00034 2.16778 A42 1.93098 -0.00005 0.00008 -0.00032 -0.00024 1.93073 A43 2.10163 0.00001 -0.00018 0.00015 -0.00002 2.10161 A44 2.25034 0.00004 0.00010 0.00020 0.00030 2.25064 A45 1.98780 0.00006 -0.00025 0.00038 0.00012 1.98792 A46 2.09013 -0.00004 0.00007 -0.00022 -0.00015 2.08999 A47 2.20515 -0.00003 0.00019 -0.00018 0.00001 2.20515 A48 2.11511 -0.00001 0.00010 -0.00005 0.00005 2.11516 A49 2.09785 -0.00003 0.00011 -0.00015 -0.00004 2.09780 A50 2.07022 0.00004 -0.00021 0.00020 -0.00000 2.07022 A51 2.11109 -0.00003 0.00012 -0.00014 -0.00001 2.11108 A52 2.09879 0.00005 -0.00008 0.00028 0.00020 2.09899 A53 2.07318 -0.00002 -0.00004 -0.00014 -0.00018 2.07300 A54 2.09240 -0.00003 0.00016 -0.00013 0.00003 2.09243 A55 2.09778 -0.00002 0.00010 -0.00015 -0.00005 2.09774 A56 2.09296 0.00005 -0.00026 0.00028 0.00002 2.09298 A57 2.09613 -0.00001 0.00014 -0.00008 0.00006 2.09619 A58 2.09770 -0.00007 0.00021 -0.00025 -0.00004 2.09766 A59 2.08935 0.00008 -0.00035 0.00033 -0.00002 2.08934 A60 2.09295 -0.00005 0.00024 -0.00023 0.00001 2.09296 A61 2.09266 0.00006 -0.00027 0.00029 0.00002 2.09268 A62 2.09757 -0.00000 0.00002 -0.00005 -0.00003 2.09755 A63 2.11030 -0.00000 0.00003 -0.00003 0.00000 2.11030 A64 2.08486 0.00003 -0.00007 0.00015 0.00007 2.08493 A65 2.08800 -0.00003 0.00005 -0.00012 -0.00008 2.08792 A66 2.10024 -0.00001 -0.00011 0.00007 -0.00004 2.10020 A67 2.14920 0.00005 -0.00005 0.00012 0.00008 2.14928 A68 2.03369 -0.00004 0.00015 -0.00018 -0.00003 2.03366 A69 2.09298 0.00002 -0.00018 0.00017 -0.00002 2.09297 A70 2.09038 -0.00002 0.00002 -0.00017 -0.00015 2.09023 A71 2.09982 -0.00000 0.00016 0.00001 0.00017 2.09999 A72 2.06509 0.00001 -0.00009 0.00016 0.00007 2.06516 A73 2.07125 0.00001 -0.00013 0.00007 -0.00006 2.07119 A74 2.14685 -0.00002 0.00021 -0.00023 -0.00001 2.14683 A75 2.05556 0.00002 -0.00011 0.00017 0.00006 2.05562 A76 2.10705 -0.00002 0.00007 -0.00020 -0.00013 2.10692 A77 2.12057 -0.00001 0.00004 0.00003 0.00007 2.12064 A78 2.08055 -0.00001 0.00001 -0.00008 -0.00006 2.08049 A79 2.11733 -0.00000 0.00005 0.00004 0.00009 2.11742 A80 2.08530 0.00001 -0.00007 0.00004 -0.00003 2.08527 A81 2.08262 0.00002 -0.00005 0.00008 0.00003 2.08264 A82 2.04384 -0.00005 0.00014 -0.00023 -0.00009 2.04375 A83 2.15673 0.00003 -0.00008 0.00015 0.00007 2.15679 A84 3.14240 -0.00013 0.00103 -0.00688 -0.00586 3.13655 A85 3.14444 -0.00011 0.00075 -0.00506 -0.00431 3.14013 D1 0.00091 -0.00007 0.00079 -0.00318 -0.00239 -0.00149 D2 3.11901 -0.00004 0.00004 -0.00130 -0.00127 3.11774 D3 0.00558 0.00007 -0.00075 0.00318 0.00243 0.00800 D4 -3.11483 0.00003 -0.00054 0.00138 0.00084 -3.11399 D5 1.30274 0.00002 0.00280 -0.00095 0.00185 1.30458 D6 -0.79038 0.00000 0.00259 -0.00119 0.00140 -0.78898 D7 -2.89283 0.00003 0.00253 -0.00067 0.00186 -2.89097 D8 -0.00348 0.00001 -0.00023 0.00011 -0.00012 -0.00360 D9 3.14154 0.00002 0.00090 0.00045 0.00136 -3.14029 D10 0.00293 0.00000 0.00015 0.00010 0.00025 0.00318 D11 -3.12861 -0.00000 -0.00025 -0.00013 -0.00039 -3.12900 D12 3.14071 -0.00001 -0.00111 -0.00028 -0.00139 3.13932 D13 0.00917 -0.00001 -0.00151 -0.00051 -0.00202 0.00714 D14 -1.63520 0.00002 0.00171 0.00023 0.00193 -1.63326 D15 2.49408 0.00000 0.00199 0.00021 0.00221 2.49628 D16 0.46443 0.00001 0.00186 0.00038 0.00224 0.46667 D17 1.51060 0.00003 0.00309 0.00065 0.00374 1.51434 D18 -0.64331 0.00002 0.00338 0.00063 0.00401 -0.63930 D19 -2.67296 0.00002 0.00325 0.00080 0.00405 -2.66891 D20 0.00303 -0.00001 0.00025 -0.00030 -0.00005 0.00298 D21 3.13746 -0.00000 0.00013 -0.00016 -0.00004 3.13742 D22 -0.00136 0.00001 -0.00016 0.00036 0.00019 -0.00116 D23 -3.13565 0.00000 -0.00004 0.00022 0.00018 -3.13547 D24 -0.00100 -0.00001 0.00000 -0.00026 -0.00026 -0.00126 D25 3.13016 -0.00001 0.00043 -0.00003 0.00040 3.13056 D26 -0.00716 0.00006 -0.00059 0.00227 0.00168 -0.00549 D27 -3.12476 0.00002 0.00016 0.00035 0.00051 -3.12424 D28 0.01174 0.00000 -0.00001 0.00027 0.00026 0.01200 D29 3.13867 -0.00002 0.00019 -0.00093 -0.00075 3.13792 D30 0.94244 0.00002 -0.00016 0.00142 0.00126 0.94370 D31 3.05095 -0.00002 0.00050 0.00083 0.00133 3.05228 D32 -1.10873 -0.00001 0.00031 0.00113 0.00144 -1.10728 D33 3.07732 0.00004 -0.00073 0.00184 0.00111 3.07843 D34 -1.09736 0.00000 -0.00007 0.00125 0.00118 -1.09618 D35 1.02615 0.00002 -0.00026 0.00154 0.00129 1.02744 D36 -1.12595 0.00000 -0.00035 0.00106 0.00071 -1.12523 D37 0.98256 -0.00004 0.00031 0.00047 0.00079 0.98334 D38 3.10607 -0.00002 0.00013 0.00077 0.00089 3.10696 D39 -1.08815 -0.00002 0.00141 -0.00024 0.00117 -1.08698 D40 1.05896 0.00003 0.00147 -0.00003 0.00144 1.06040 D41 3.11314 0.00001 0.00150 0.00009 0.00158 3.11472 D42 3.09313 -0.00002 0.00125 -0.00043 0.00082 3.09395 D43 -1.04295 0.00002 0.00131 -0.00022 0.00109 -1.04186 D44 1.01123 0.00001 0.00134 -0.00010 0.00123 1.01247 D45 0.97408 -0.00004 0.00137 -0.00077 0.00060 0.97468 D46 3.12118 0.00001 0.00143 -0.00056 0.00087 3.12205 D47 -1.10782 -0.00001 0.00146 -0.00044 0.00101 -1.10681 D48 -0.01512 -0.00002 0.00175 -0.00063 0.00111 -0.01401 D49 3.13752 -0.00004 0.00246 -0.00193 0.00053 3.13805 D50 2.06580 -0.00000 0.00138 -0.00015 0.00123 2.06703 D51 -1.06474 -0.00002 0.00210 -0.00144 0.00065 -1.06409 D52 -2.11312 0.00004 0.00120 0.00044 0.00164 -2.11148 D53 1.03952 0.00003 0.00192 -0.00086 0.00106 1.04059 D54 1.03143 -0.00001 -0.00061 0.00121 0.00061 1.03203 D55 3.12422 -0.00001 -0.00065 0.00117 0.00052 3.12474 D56 -1.07472 -0.00001 -0.00042 0.00118 0.00076 -1.07396 D57 -1.12833 0.00002 -0.00115 0.00140 0.00025 -1.12808 D58 0.96447 0.00001 -0.00119 0.00135 0.00016 0.96462 D59 3.04872 0.00001 -0.00096 0.00136 0.00040 3.04911 D60 3.10458 0.00001 -0.00103 0.00133 0.00029 3.10487 D61 -1.08581 0.00001 -0.00108 0.00128 0.00020 -1.08561 D62 0.99844 0.00000 -0.00084 0.00129 0.00044 0.99888 D63 2.33261 0.00000 -0.00319 -0.00226 -0.00545 2.32717 D64 -0.83505 0.00004 -0.00401 -0.00018 -0.00419 -0.83924 D65 -1.77635 -0.00005 -0.00273 -0.00277 -0.00550 -1.78185 D66 1.33918 -0.00001 -0.00356 -0.00069 -0.00424 1.33494 D67 0.28082 -0.00003 -0.00285 -0.00277 -0.00563 0.27519 D68 -2.88684 -0.00000 -0.00368 -0.00069 -0.00437 -2.89121 D69 -0.01079 -0.00006 0.00060 -0.00266 -0.00206 -0.01285 D70 -3.13658 -0.00004 0.00039 -0.00137 -0.00097 -3.13755 D71 3.10731 -0.00001 0.00037 -0.00067 -0.00030 3.10701 D72 -0.01848 0.00001 0.00016 0.00063 0.00078 -0.01769 D73 2.86639 0.00005 0.00262 0.00335 0.00597 2.87237 D74 -0.27810 0.00005 0.00266 0.00310 0.00576 -0.27234 D75 -0.29184 0.00003 0.00284 0.00199 0.00483 -0.28701 D76 2.84685 0.00002 0.00288 0.00174 0.00462 2.85147 D77 3.12820 -0.00000 0.00019 -0.00015 0.00004 3.12825 D78 -0.03017 0.00001 0.00008 0.00026 0.00034 -0.02983 D79 -0.01053 0.00000 0.00016 0.00010 0.00025 -0.01028 D80 3.11428 0.00001 0.00005 0.00050 0.00055 3.11484 D81 -3.13016 -0.00000 -0.00013 0.00007 -0.00006 -3.13022 D82 0.00375 -0.00000 -0.00007 0.00006 -0.00001 0.00374 D83 0.00860 -0.00000 -0.00009 -0.00017 -0.00026 0.00834 D84 -3.14067 -0.00001 -0.00004 -0.00018 -0.00022 -3.14089 D85 0.00558 -0.00000 -0.00011 -0.00004 -0.00015 0.00542 D86 3.13808 0.00001 -0.00012 0.00025 0.00013 3.13821 D87 -3.11948 -0.00001 -0.00000 -0.00044 -0.00045 -3.11993 D88 0.01302 -0.00000 -0.00001 -0.00015 -0.00016 0.01286 D89 3.14029 0.00001 -0.00005 0.00040 0.00036 3.14064 D90 0.00147 0.00000 0.00001 0.00005 0.00005 0.00153 D91 0.00776 0.00000 -0.00004 0.00011 0.00007 0.00783 D92 -3.13105 -0.00001 0.00001 -0.00024 -0.00023 -3.13128 D93 3.14101 -0.00001 0.00011 -0.00048 -0.00037 3.14064 D94 0.00174 -0.00000 -0.00003 -0.00023 -0.00026 0.00148 D95 -0.00337 -0.00000 0.00006 -0.00012 -0.00006 -0.00343 D96 3.14055 0.00000 -0.00008 0.00012 0.00004 3.14059 D97 -0.00176 0.00000 -0.00001 0.00018 0.00017 -0.00159 D98 -3.13566 0.00000 -0.00007 0.00020 0.00013 -3.13553 D99 3.13750 -0.00000 0.00012 -0.00006 0.00007 3.13757 D100 0.00360 -0.00000 0.00007 -0.00005 0.00002 0.00363 D101 -3.13255 -0.00001 0.00019 -0.00053 -0.00033 -3.13289 D102 0.00987 -0.00000 0.00018 -0.00063 -0.00045 0.00942 D103 -0.00130 0.00001 -0.00048 0.00069 0.00021 -0.00109 D104 3.14112 0.00001 -0.00049 0.00058 0.00009 3.14121 D105 -0.00822 0.00002 -0.00018 0.00097 0.00079 -0.00743 D106 3.13355 0.00000 -0.00013 0.00032 0.00019 3.13373 D107 -3.13915 0.00001 0.00051 -0.00028 0.00023 -3.13892 D108 0.00261 -0.00001 0.00056 -0.00093 -0.00037 0.00224 D109 3.14122 -0.00000 0.00017 -0.00020 -0.00003 3.14120 D110 -0.00048 0.00000 0.00014 -0.00004 0.00010 -0.00038 D111 -0.00120 -0.00000 0.00018 -0.00009 0.00009 -0.00111 D112 3.14027 -0.00000 0.00015 0.00006 0.00022 3.14049 D113 -3.14064 -0.00000 0.00013 -0.00026 -0.00013 -3.14077 D114 0.00050 0.00000 0.00001 0.00002 0.00003 0.00054 D115 0.00107 -0.00001 0.00016 -0.00041 -0.00026 0.00081 D116 -3.14097 -0.00000 0.00004 -0.00013 -0.00009 -3.14107 D117 0.00017 0.00000 -0.00009 0.00019 0.00010 0.00027 D118 -3.14087 0.00000 -0.00012 0.00025 0.00013 -3.14074 D119 -3.14097 -0.00000 0.00003 -0.00009 -0.00006 -3.14103 D120 0.00118 -0.00000 0.00000 -0.00003 -0.00003 0.00115 D121 3.13969 -0.00001 -0.00023 -0.00014 -0.00037 3.13932 D122 -0.00207 0.00001 -0.00028 0.00050 0.00022 -0.00186 D123 -0.00245 -0.00001 -0.00021 -0.00019 -0.00040 -0.00285 D124 3.13897 0.00001 -0.00025 0.00044 0.00019 3.13916 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.024224 0.001800 NO RMS Displacement 0.005075 0.001200 NO Predicted change in Energy=-2.210835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940319 8.047396 6.746232 2 9 0 -2.000051 10.804371 2.731549 3 9 0 2.418811 9.299618 -0.062925 4 8 0 1.114066 8.455418 4.480938 5 7 0 1.104071 11.289666 5.068303 6 7 0 2.101132 11.107262 5.975680 7 7 0 2.634995 12.774845 4.546745 8 7 0 -0.479078 7.369931 6.513877 9 7 0 3.725005 4.055646 11.971465 10 6 0 2.992121 12.016325 5.619983 11 6 0 1.444914 12.290065 4.229592 12 6 0 -0.101821 10.474838 5.100234 13 6 0 -0.039702 9.217799 4.174654 14 6 0 -1.339502 8.355832 4.397206 15 6 0 -1.391488 7.124961 3.469138 16 6 0 -1.451701 7.910797 5.836601 17 6 0 -2.156245 7.321408 8.100689 18 6 0 -0.849004 7.033475 7.804651 19 6 0 2.957541 4.558451 11.267379 20 6 0 0.132716 6.405979 8.706411 21 6 0 -0.088765 6.342759 10.092027 22 6 0 0.830694 5.737385 10.934067 23 6 0 2.005910 5.182653 10.403322 24 6 0 2.242741 5.246610 9.022506 25 6 0 1.314453 5.852968 8.188571 26 6 0 0.083831 9.643412 2.707241 27 6 0 1.206086 9.276424 1.957373 28 6 0 1.313659 9.674193 0.635838 29 6 0 0.349380 10.433812 -0.003794 30 6 0 -0.773770 10.807774 0.729243 31 6 0 -0.880473 10.410873 2.051270 32 1 0 3.922595 12.140089 6.153139 33 1 0 0.809659 12.630899 3.427237 34 1 0 0.942495 7.991865 5.322094 35 1 0 -2.198429 8.991163 4.176288 36 1 0 -2.701265 7.136655 9.012323 37 1 0 -0.979413 6.782732 10.522944 38 1 0 0.648948 5.698392 12.000684 39 1 0 3.148661 4.820544 8.609911 40 1 0 1.499189 5.894696 7.123614 41 1 0 1.984911 8.682688 2.413316 42 1 0 0.471230 10.723901 -1.039167 43 1 0 -1.563236 11.401008 0.285799 44 1 0 -0.950122 11.103338 4.832038 45 1 0 -0.224693 10.155305 6.133474 46 1 0 -0.527503 6.479118 3.631682 47 1 0 -2.296588 6.547209 3.666715 48 1 0 -1.406007 7.430463 2.421807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960110 0.000000 3 F 8.755167 5.440561 0.000000 4 O 4.662196 4.275004 4.802262 0.000000 5 N 5.448380 3.915547 5.658475 2.894487 0.000000 6 N 5.947500 5.237923 6.311359 3.200130 1.360417 7 N 7.633520 5.353630 5.776936 4.579847 2.195793 8 N 2.563329 5.330548 7.441490 2.801647 4.467702 9 N 9.362889 12.794437 13.192117 9.070998 10.337020 10 C 7.225972 5.893528 6.324921 4.183847 2.096930 11 C 6.600302 4.039704 5.321367 3.857091 1.349226 12 C 4.081526 3.053284 5.864549 2.437204 1.455727 13 C 4.049251 2.905638 4.899802 1.416409 2.529715 14 C 2.859313 3.034152 5.908335 2.457015 3.876701 15 C 3.740201 3.801637 5.632316 3.011918 5.111743 16 C 1.749878 4.279580 7.191251 2.952557 4.305694 17 C 1.725220 6.401803 9.564990 5.008344 5.964234 18 C 2.553799 6.425024 8.815484 4.113713 5.423768 19 C 8.209645 11.681165 12.294091 8.039934 9.336656 20 C 3.997511 7.719684 9.513182 4.797694 6.166827 21 C 4.715029 8.816781 10.869867 6.115100 7.150702 22 C 6.090538 10.048322 11.668139 7.007916 8.081444 23 C 6.785738 10.320249 11.254431 6.825029 8.159126 24 C 6.315848 9.405644 9.950022 5.674170 7.311006 25 C 4.999895 8.079692 9.010338 4.534252 6.272002 26 C 5.292088 2.385578 3.639251 2.370382 3.053793 27 C 6.452623 3.635008 2.356448 2.655352 3.706944 28 C 7.621004 4.080439 1.360124 4.038569 4.722333 29 C 7.879083 3.624809 2.360601 4.961009 5.198867 30 C 6.965470 2.347979 3.618651 4.813805 4.752469 31 C 5.645498 1.367873 4.073080 3.702063 3.716609 32 H 8.012582 6.969158 6.997792 4.925535 3.137541 33 H 6.788707 3.422668 5.086063 4.317127 2.139786 34 H 4.136121 4.824903 5.734820 0.975634 3.311496 35 H 2.836495 2.326875 6.275745 3.369340 4.121325 36 H 2.453929 7.306981 10.642073 6.068718 6.876291 37 H 4.439379 8.827294 11.399267 6.609567 7.376074 38 H 6.783062 10.908945 12.713454 8.022725 8.917813 39 H 7.138736 9.842284 9.788405 5.865178 7.653291 40 H 4.948310 7.459211 8.005345 3.699913 5.786719 41 H 6.590573 4.525786 2.588560 2.255013 3.823764 42 H 8.911497 4.509102 2.602825 6.002567 6.166179 43 H 7.408121 2.555088 4.515988 5.783047 5.477159 44 H 4.118714 2.367232 6.209974 3.375740 2.076114 45 H 3.491901 3.891822 6.790852 2.722639 2.046211 46 H 4.240471 4.656871 5.503281 2.705872 5.278947 47 H 3.485451 4.368740 6.612183 3.992089 6.001652 48 H 4.629834 3.439779 4.929185 3.411937 5.310168 6 7 8 9 10 6 N 0.000000 7 N 2.260022 0.000000 8 N 4.573267 6.540653 0.000000 9 N 9.397430 11.503870 7.644872 0.000000 10 C 1.321657 1.361885 5.868325 10.210331 0.000000 11 C 2.208726 1.323589 5.755643 11.530008 2.098088 12 C 2.453440 3.617532 3.432368 10.152066 3.495540 13 C 3.375935 4.465986 3.013242 10.080233 4.371804 14 C 4.679734 5.945306 2.488499 10.075229 5.801496 15 C 5.860023 7.021039 3.187936 10.386951 6.911411 16 C 4.781145 6.482574 1.302779 8.904888 6.053910 17 C 6.080593 8.082479 2.309376 7.761264 7.396068 18 C 5.352025 7.464283 1.384249 6.866685 6.660016 19 C 8.463004 10.619797 6.504656 1.156526 9.354900 20 C 5.782181 8.007913 2.471983 5.393439 7.012718 21 C 6.666367 8.918562 3.743072 4.827838 7.853686 22 C 7.418570 9.673635 4.890684 3.504494 8.505077 23 C 7.396896 9.609194 5.107557 2.585441 8.399524 24 C 6.606848 8.767018 4.267319 3.508826 7.613657 25 C 5.755289 7.932156 2.884880 4.832330 6.884706 26 C 4.110359 4.438252 4.469458 11.415214 4.751098 27 C 4.505537 4.581001 5.218833 11.570804 4.910365 28 C 5.584596 5.162864 6.563144 12.879406 5.757128 29 C 6.267079 5.604629 7.249396 13.981512 6.412121 30 C 5.989980 5.482916 6.735547 13.864263 6.289823 31 C 4.977541 4.916734 5.415099 12.649490 5.505468 32 H 2.101416 2.154375 6.500712 9.962438 1.079516 33 H 3.237890 2.146129 6.234257 12.451427 3.154200 34 H 3.387523 5.132506 1.956531 8.212815 4.526145 35 H 5.118780 6.149429 3.323986 10.964086 6.178808 36 H 6.931806 8.955794 3.351831 7.716611 8.230055 37 H 6.990632 9.202408 4.082617 5.627323 8.197720 38 H 8.225897 10.468131 5.845643 3.487348 9.280091 39 H 6.896326 8.946735 4.904408 3.495324 7.793808 40 H 5.371306 7.434161 2.541976 5.642519 6.477970 41 H 4.310743 4.660458 4.960763 10.760839 4.733954 42 H 7.211908 6.331718 8.318694 14.977624 7.236679 43 H 6.774114 6.137445 7.497595 14.780887 7.041549 44 H 3.258540 3.965903 4.121746 11.067890 4.122582 45 H 2.518051 4.190169 2.822715 9.321378 3.751661 46 H 5.815820 7.104569 3.017108 9.670006 6.855782 47 H 6.742799 7.992397 3.476571 10.556341 7.854739 48 H 6.200717 7.029045 4.196176 11.353970 7.113508 11 12 13 14 15 11 C 0.000000 12 C 2.538791 0.000000 13 C 3.412612 1.562275 0.000000 14 C 4.822786 2.552703 1.575436 0.000000 15 C 5.941530 3.942765 2.589411 1.542419 0.000000 16 C 5.490979 2.989769 2.542452 1.510795 2.495204 17 C 7.255432 4.813264 4.846628 3.931016 4.698372 18 C 6.758317 4.440173 4.313133 3.687804 4.370277 19 C 10.563917 9.077280 8.999985 8.948964 9.290510 20 C 7.509078 5.441979 5.335998 4.953645 5.501741 21 C 8.490628 6.480142 6.579024 6.168289 6.794967 22 C 9.394939 7.572757 7.652486 7.368621 7.911297 23 C 9.431064 7.782833 7.698262 7.571940 7.962272 24 C 8.556799 6.943742 6.669449 6.625189 6.897515 25 C 7.558225 5.736318 5.409931 5.261393 5.586871 26 C 3.342883 2.540108 1.532875 2.557288 3.016563 27 C 3.781805 3.608932 2.543965 3.644214 3.696163 28 C 4.446918 4.751362 3.816163 4.788030 4.673756 29 C 4.750518 5.124097 4.369153 5.151614 5.102978 30 C 4.401385 4.434854 3.864937 4.448149 4.631600 31 C 3.699172 3.147471 2.576641 3.152351 3.615067 32 H 3.140291 4.480803 5.306032 6.715175 7.784269 33 H 1.078652 2.877205 3.595733 4.882205 5.929769 34 H 4.463240 2.702771 1.945313 2.489056 3.103617 35 H 4.915236 2.729603 2.170592 1.090965 2.152655 36 H 8.162289 5.762380 5.900689 4.963880 5.695837 37 H 8.707145 6.618732 6.863920 6.334744 7.074115 38 H 10.221233 8.425812 8.608555 8.296313 8.887393 39 H 8.825174 7.406383 7.012347 7.098503 7.235387 40 H 7.019905 5.256900 4.701868 4.642054 4.819207 41 H 4.074755 3.845228 2.736369 3.885149 3.865404 42 H 5.582181 6.171115 5.450993 6.200053 6.061923 43 H 5.039136 5.115888 4.712828 5.121213 5.333641 44 H 2.739974 1.089292 2.194602 2.808824 4.228450 45 H 3.312033 1.088478 2.179476 2.737796 4.200367 46 H 6.165633 4.278273 2.834279 2.183443 1.090872 47 H 6.877213 4.722102 3.533212 2.172727 1.091806 48 H 5.917058 4.259471 2.851987 2.182414 1.091075 16 17 18 19 20 16 C 0.000000 17 C 2.443329 0.000000 18 C 2.237444 1.370921 0.000000 19 C 7.757125 6.619114 5.710167 0.000000 20 C 3.607029 2.538553 1.473328 4.236927 0.000000 21 C 4.735503 3.032764 2.507417 3.720912 1.404629 22 C 5.993096 4.411232 3.780804 2.454478 2.428301 23 C 6.344508 5.215355 4.281257 1.428924 2.808004 24 C 5.558487 4.950315 3.772922 2.454375 2.428221 25 C 4.173491 3.769587 2.494301 3.722173 1.403739 26 C 3.892648 6.284816 5.802201 10.362962 6.817140 27 C 4.896649 7.271016 6.591272 10.583150 7.412225 28 C 6.148554 8.561532 7.939923 11.912297 8.786922 29 C 6.612088 9.035920 8.600595 12.975427 9.598857 30 C 5.910768 8.270683 8.019501 12.807382 9.156022 31 C 4.572244 6.911429 6.671521 11.572288 7.833047 32 H 6.846178 7.997808 7.181445 9.196087 7.332284 33 H 5.761782 7.669969 7.296853 11.456249 8.190089 34 H 2.450196 4.215719 3.207969 7.155079 3.824183 35 H 2.116939 4.265065 4.338030 9.824282 5.713092 36 H 3.499417 1.078081 2.213592 6.614718 2.942604 37 H 4.843284 2.746348 2.732947 4.582708 2.163000 38 H 6.877745 5.070824 4.651129 2.677089 3.408726 39 H 6.197115 5.886905 4.639701 2.677191 3.408642 40 H 3.798529 4.043808 2.697154 4.591636 2.152651 41 H 4.911721 7.165785 6.310109 9.815792 6.943852 42 H 7.673813 10.100373 9.673436 13.987336 10.664677 43 H 6.557852 8.835570 8.724598 13.705951 9.936462 44 H 3.384235 5.142160 5.040877 9.975920 6.184536 45 H 2.575169 3.953707 3.595611 8.234583 4.561270 46 H 2.786667 4.830556 4.221888 8.610363 5.118018 47 H 2.698446 4.503243 4.410722 9.451514 5.596427 48 H 3.448714 5.729262 5.426127 10.272932 6.550838 21 22 23 24 25 21 C 0.000000 22 C 1.385970 0.000000 23 C 2.414625 1.403763 0.000000 24 C 2.789505 2.426686 1.402438 0.000000 25 C 2.414966 2.790185 2.415069 1.387384 0.000000 26 C 8.090683 9.137588 9.100682 7.992204 6.776937 27 C 8.743890 9.656435 9.419805 8.199399 7.110528 28 C 10.123475 11.035634 10.772970 9.529054 8.464368 29 C 10.902031 11.913224 11.773990 10.581398 9.435589 30 C 10.395543 11.507458 11.530673 10.430921 9.195236 31 C 9.046000 10.182026 10.267534 9.220749 7.953531 32 H 8.075573 8.568065 8.375180 7.653445 7.104454 33 H 9.206915 10.191833 10.274879 9.374885 8.298522 34 H 5.151243 6.048919 5.902661 4.787496 3.595820 35 H 6.816208 8.088896 8.423607 7.565150 6.187651 36 H 2.936186 4.257439 5.283038 5.292973 4.295627 37 H 1.082830 2.130319 3.389205 3.872113 3.402291 38 H 2.145321 1.082693 2.158447 3.407907 3.872854 39 H 3.872303 3.408118 2.157157 1.082801 2.146565 40 H 3.396150 3.871845 3.394150 2.139784 1.081666 41 H 8.290839 9.089017 8.723009 7.453489 6.466096 42 H 11.975453 12.975087 12.805906 11.592076 10.468436 43 H 11.132028 12.296062 12.400444 11.344255 10.075497 44 H 7.146505 8.318625 8.650540 7.877541 6.630309 45 H 5.497647 6.608899 6.923471 6.207255 5.010239 46 H 6.476661 7.464563 7.345346 6.185007 4.954806 47 H 6.797125 7.952994 8.108969 7.140137 5.828273 48 H 7.858148 8.962584 8.966516 7.851866 6.568482 26 27 28 29 30 26 C 0.000000 27 C 1.398727 0.000000 28 C 2.409177 1.384286 0.000000 29 C 2.836364 2.433037 1.384191 0.000000 30 C 2.450245 2.788041 2.377203 1.392357 0.000000 31 C 1.396129 2.376872 2.712998 2.395068 1.384439 32 H 5.730943 5.760594 6.582386 7.320319 7.297230 33 H 3.157578 3.683769 4.097321 4.100125 3.620802 34 H 3.209730 3.611221 4.992893 5.888970 5.654131 35 H 2.791458 4.073779 5.033495 5.103494 4.148717 36 H 7.334484 8.343760 9.629342 10.073136 9.262925 37 H 8.390423 9.184983 10.553369 11.220887 10.590555 38 H 10.111905 10.676179 12.058547 12.908193 12.456938 39 H 8.215519 8.239219 9.513726 10.655546 10.646001 40 H 5.963259 6.181589 7.510676 8.527930 8.378107 41 H 2.150230 1.080266 2.143149 3.403501 3.868129 42 H 3.918304 3.407999 2.148771 1.082125 2.164332 43 H 3.415459 3.870034 3.373565 2.162737 1.082509 44 H 2.777626 4.031197 4.977475 5.051955 4.117206 45 H 3.477972 4.501042 5.729048 6.170347 5.471098 46 H 3.352771 3.692365 4.751153 5.442905 5.217477 47 H 4.021624 4.758066 5.656689 5.964853 5.394454 48 H 2.682953 3.232074 3.952289 4.240877 3.830239 31 32 33 34 35 31 C 0.000000 32 H 6.548662 0.000000 33 H 3.111004 4.166750 0.000000 34 H 4.457925 5.174881 5.012860 0.000000 35 H 2.875463 7.161746 4.780936 3.489537 0.000000 36 H 7.905192 8.779796 8.585248 5.256060 5.203776 37 H 9.216424 8.475031 9.367545 5.674908 6.829584 38 H 11.114740 9.295483 11.026761 7.067514 8.953830 39 H 9.513226 7.759539 9.660884 5.072888 8.102002 40 H 7.196341 6.769021 7.714602 2.820195 5.652187 41 H 3.365728 5.449267 4.242361 3.166206 4.550117 42 H 3.387608 8.102269 4.868258 6.939146 6.109863 43 H 2.136217 8.066366 4.124548 6.577629 4.620252 44 H 2.866536 5.153982 2.720980 3.674700 2.539600 45 H 4.142433 4.597799 3.810796 2.588655 3.013542 46 H 4.252174 7.629397 6.298746 2.703107 3.065772 47 H 4.420740 8.725872 6.835013 3.913945 2.498441 48 H 3.048988 8.031028 5.741480 3.773896 2.478289 36 37 38 39 40 36 H 0.000000 37 H 2.317760 0.000000 38 H 4.714109 2.451748 0.000000 39 H 6.304596 4.954884 4.303083 0.000000 40 H 4.770063 4.299712 4.954519 2.466503 0.000000 41 H 8.239986 8.840991 10.129583 7.393799 5.495065 42 H 11.133980 12.301203 13.975873 11.624240 9.539859 43 H 9.779164 11.245820 13.215602 11.610139 9.298045 44 H 6.022945 7.145272 9.119208 8.399158 6.195192 45 H 4.851127 5.586708 7.419668 6.780260 4.701589 46 H 5.840282 6.912735 8.487271 6.406856 4.079537 47 H 5.393212 6.985578 8.879849 7.554290 5.175312 48 H 6.723014 8.138179 9.948758 8.114758 5.736352 41 42 43 44 45 41 H 0.000000 42 H 4.286889 0.000000 43 H 4.950247 2.520528 0.000000 44 H 4.508235 6.052707 4.597043 0.000000 45 H 4.570616 7.228719 6.126890 1.765998 0.000000 46 H 3.557016 6.390030 6.040917 4.796131 4.457017 47 H 4.945960 6.873929 5.960517 4.891754 4.836941 48 H 3.614757 5.133137 4.511372 4.416680 4.753602 46 47 48 46 H 0.000000 47 H 1.770742 0.000000 48 H 1.772180 1.767220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258811 0.0706306 0.0648770 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9111183971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.011361 0.000639 0.001137 Rot= 1.000000 0.000028 -0.000123 0.000270 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2278 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3322 3022. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82268561 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000066555 -0.000072703 0.000006366 2 9 -0.000000800 -0.000010690 -0.000009896 3 9 0.000002629 -0.000001676 0.000010895 4 8 -0.000007758 -0.000092430 0.000180550 5 7 0.000169057 0.000057836 0.000021177 6 7 -0.000004570 -0.000085062 0.000065182 7 7 0.000002790 0.000079476 -0.000086397 8 7 0.000082110 -0.000007078 -0.000072955 9 7 0.000146649 -0.000182750 -0.000073809 10 6 -0.000143746 -0.000054065 -0.000016762 11 6 0.000058084 0.000062205 -0.000030184 12 6 -0.000046546 0.000019960 0.000039479 13 6 0.000049890 0.000017136 -0.000022486 14 6 -0.000156069 0.000001238 -0.000020811 15 6 0.000048385 -0.000001341 -0.000010627 16 6 0.000059890 0.000071561 0.000037137 17 6 0.000016384 0.000104728 0.000003244 18 6 -0.000029353 -0.000039387 -0.000063571 19 6 -0.000273293 0.000343701 0.000190394 20 6 -0.000036114 0.000005226 -0.000029011 21 6 -0.000015653 0.000007580 0.000068041 22 6 -0.000042408 -0.000005714 0.000127464 23 6 0.000116604 -0.000137159 -0.000180623 24 6 0.000044095 -0.000028227 -0.000047734 25 6 0.000086306 -0.000001169 -0.000035782 26 6 -0.000031477 0.000053348 -0.000013409 27 6 -0.000040120 0.000032328 -0.000001213 28 6 0.000072724 -0.000019965 -0.000026354 29 6 -0.000093265 0.000018138 0.000050662 30 6 0.000012070 0.000006706 -0.000038462 31 6 0.000026088 -0.000040100 0.000000420 32 1 -0.000021163 -0.000010188 -0.000007946 33 1 0.000001030 -0.000008334 0.000036328 34 1 0.000028192 -0.000004083 -0.000034364 35 1 -0.000004214 -0.000054932 0.000025860 36 1 -0.000003870 0.000027153 0.000000776 37 1 0.000019113 -0.000032995 0.000009706 38 1 -0.000024133 0.000006103 -0.000009410 39 1 -0.000008202 0.000001439 -0.000024687 40 1 0.000004451 -0.000006107 0.000014961 41 1 0.000004212 -0.000007713 -0.000016868 42 1 -0.000002202 0.000007479 -0.000013243 43 1 0.000015854 -0.000000418 -0.000005968 44 1 0.000025258 -0.000043362 0.000033583 45 1 -0.000029723 0.000005390 -0.000036780 46 1 -0.000013919 -0.000018122 -0.000005362 47 1 0.000012203 0.000028627 0.000003394 48 1 -0.000008914 0.000008412 0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343701 RMS 0.000067586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394650 RMS 0.000044635 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= -5.45D-07 DEPred=-2.21D-06 R= 2.46D-01 Trust test= 2.46D-01 RLast= 2.13D-02 DXMaxT set to 3.64D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00173 0.00232 0.00276 0.00676 0.00802 Eigenvalues --- 0.00952 0.01045 0.01253 0.01524 0.01554 Eigenvalues --- 0.01692 0.01754 0.01761 0.01922 0.02051 Eigenvalues --- 0.02056 0.02116 0.02121 0.02134 0.02152 Eigenvalues --- 0.02157 0.02159 0.02168 0.02187 0.02190 Eigenvalues --- 0.02195 0.02211 0.02228 0.02235 0.02257 Eigenvalues --- 0.02268 0.02285 0.02343 0.02418 0.02482 Eigenvalues --- 0.02568 0.02844 0.04296 0.04378 0.04951 Eigenvalues --- 0.05251 0.05391 0.05482 0.05580 0.05897 Eigenvalues --- 0.06242 0.07007 0.07920 0.09685 0.12834 Eigenvalues --- 0.15593 0.15880 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16026 0.16151 0.16292 0.17923 Eigenvalues --- 0.18195 0.19438 0.20751 0.21977 0.22040 Eigenvalues --- 0.22353 0.22870 0.23186 0.23563 0.23696 Eigenvalues --- 0.24139 0.24320 0.24664 0.24878 0.24991 Eigenvalues --- 0.24999 0.25007 0.25179 0.25469 0.25701 Eigenvalues --- 0.26384 0.26965 0.28326 0.28725 0.29291 Eigenvalues --- 0.29898 0.32183 0.32762 0.34572 0.34684 Eigenvalues --- 0.34750 0.34819 0.34993 0.35155 0.35411 Eigenvalues --- 0.35615 0.35620 0.35647 0.35679 0.35727 Eigenvalues --- 0.35786 0.35935 0.36134 0.36238 0.36409 Eigenvalues --- 0.37252 0.37554 0.41187 0.41513 0.41909 Eigenvalues --- 0.42167 0.42789 0.43350 0.45179 0.46019 Eigenvalues --- 0.46213 0.46411 0.46686 0.46892 0.46949 Eigenvalues --- 0.47860 0.48192 0.48617 0.49211 0.50680 Eigenvalues --- 0.51235 0.51711 0.53226 0.53925 0.58903 Eigenvalues --- 0.63268 0.64262 1.30991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.25395098D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96671 0.55616 -0.19516 -0.17315 -0.04899 RFO-DIIS coefs: -0.02208 -0.05605 -0.02744 Iteration 1 RMS(Cart)= 0.00357497 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30679 0.00002 -0.00057 0.00028 -0.00029 3.30650 R2 3.26019 -0.00004 0.00008 -0.00012 -0.00003 3.26016 R3 2.58491 -0.00001 0.00006 -0.00000 0.00006 2.58496 R4 2.57026 -0.00000 0.00021 -0.00025 -0.00004 2.57022 R5 2.67662 0.00010 0.00003 -0.00010 -0.00007 2.67655 R6 1.84368 -0.00003 0.00009 -0.00019 -0.00010 1.84358 R7 2.57081 -0.00007 -0.00009 0.00003 -0.00006 2.57076 R8 2.54967 0.00006 -0.00004 0.00012 0.00008 2.54975 R9 2.75092 0.00008 -0.00025 0.00020 -0.00005 2.75087 R10 2.49757 -0.00003 0.00009 -0.00004 0.00005 2.49762 R11 2.57359 0.00006 -0.00016 0.00011 -0.00005 2.57354 R12 2.50122 -0.00007 -0.00003 -0.00003 -0.00006 2.50116 R13 2.46190 -0.00001 0.00012 -0.00003 0.00010 2.46199 R14 2.61585 -0.00001 -0.00009 0.00007 -0.00003 2.61583 R15 2.18552 0.00013 -0.00011 0.00009 -0.00002 2.18550 R16 2.03999 -0.00002 0.00002 -0.00002 -0.00000 2.03999 R17 2.03836 -0.00003 0.00009 -0.00009 0.00000 2.03836 R18 2.95227 0.00002 -0.00036 0.00038 0.00002 2.95229 R19 2.05846 -0.00005 0.00017 -0.00018 -0.00001 2.05845 R20 2.05693 -0.00003 0.00020 -0.00017 0.00003 2.05695 R21 2.97714 0.00002 -0.00048 0.00041 -0.00007 2.97707 R22 2.89671 0.00007 -0.00021 0.00038 0.00017 2.89688 R23 2.91475 -0.00001 0.00006 -0.00007 -0.00001 2.91474 R24 2.85499 -0.00009 -0.00013 0.00004 -0.00009 2.85490 R25 2.06163 -0.00003 0.00019 -0.00022 -0.00003 2.06160 R26 2.06145 -0.00000 0.00001 -0.00001 -0.00000 2.06145 R27 2.06321 -0.00002 0.00009 -0.00012 -0.00002 2.06319 R28 2.06183 -0.00001 -0.00003 0.00005 0.00002 2.06185 R29 2.59067 0.00003 0.00009 -0.00000 0.00008 2.59075 R30 2.03728 -0.00000 -0.00003 0.00002 -0.00001 2.03727 R31 2.78419 0.00003 -0.00001 0.00003 0.00002 2.78421 R32 2.70028 -0.00008 0.00024 -0.00027 -0.00002 2.70025 R33 2.65436 0.00009 -0.00017 0.00025 0.00007 2.65444 R34 2.65268 0.00009 -0.00029 0.00033 0.00004 2.65273 R35 2.61910 -0.00003 0.00004 -0.00015 -0.00010 2.61900 R36 2.04625 -0.00002 0.00003 -0.00006 -0.00002 2.04623 R37 2.65273 0.00007 -0.00022 0.00029 0.00007 2.65279 R38 2.04599 -0.00000 0.00000 0.00002 0.00002 2.04601 R39 2.65022 0.00006 -0.00018 0.00017 -0.00001 2.65022 R40 2.62178 -0.00001 0.00012 -0.00014 -0.00003 2.62175 R41 2.04620 0.00000 -0.00002 0.00005 0.00003 2.04623 R42 2.04405 -0.00001 0.00001 -0.00003 -0.00002 2.04403 R43 2.64321 0.00001 -0.00003 0.00001 -0.00003 2.64319 R44 2.63830 -0.00001 0.00002 0.00005 0.00007 2.63837 R45 2.61592 0.00001 -0.00005 0.00010 0.00005 2.61597 R46 2.04141 0.00000 -0.00002 0.00000 -0.00002 2.04139 R47 2.61574 0.00004 -0.00016 0.00014 -0.00003 2.61571 R48 2.63117 -0.00006 0.00022 -0.00021 0.00001 2.63119 R49 2.04492 0.00001 -0.00006 0.00005 -0.00000 2.04492 R50 2.61621 0.00001 -0.00007 0.00002 -0.00005 2.61616 R51 2.04564 -0.00001 0.00003 -0.00002 0.00000 2.04565 A1 1.55943 -0.00005 0.00001 0.00003 0.00004 1.55948 A2 1.87436 0.00005 0.00037 -0.00024 0.00013 1.87450 A3 1.90591 0.00007 0.00011 -0.00012 -0.00002 1.90590 A4 2.11466 -0.00007 0.00048 -0.00015 0.00032 2.11498 A5 2.26260 0.00000 -0.00058 0.00027 -0.00032 2.26228 A6 1.79503 -0.00011 -0.00022 0.00024 0.00002 1.79505 A7 1.79324 -0.00009 -0.00014 0.00019 0.00005 1.79329 A8 1.96726 -0.00007 0.00010 -0.00020 -0.00010 1.96716 A9 2.00248 0.00012 0.00022 -0.00026 -0.00003 2.00244 A10 2.12587 -0.00007 -0.00014 0.00010 -0.00005 2.12583 A11 2.15481 -0.00005 -0.00008 0.00016 0.00008 2.15489 A12 1.92811 0.00000 0.00003 -0.00006 -0.00002 1.92808 A13 2.15065 -0.00002 0.00032 -0.00025 0.00007 2.15072 A14 2.20438 0.00001 -0.00034 0.00030 -0.00004 2.20434 A15 1.98717 -0.00000 0.00013 0.00007 0.00019 1.98736 A16 1.89310 0.00001 -0.00063 0.00051 -0.00012 1.89298 A17 1.85318 0.00002 0.00015 0.00012 0.00027 1.85346 A18 1.92767 0.00001 -0.00009 -0.00002 -0.00011 1.92756 A19 1.90781 -0.00002 0.00010 -0.00023 -0.00013 1.90768 A20 1.89145 -0.00001 0.00038 -0.00048 -0.00010 1.89135 A21 1.91491 -0.00003 -0.00018 0.00012 -0.00006 1.91485 A22 1.92519 -0.00005 0.00046 -0.00068 -0.00022 1.92497 A23 1.86587 0.00007 -0.00006 0.00020 0.00014 1.86601 A24 1.90047 0.00002 -0.00015 0.00022 0.00007 1.90054 A25 1.92511 -0.00000 0.00012 0.00002 0.00014 1.92526 A26 1.93225 -0.00002 -0.00017 0.00011 -0.00006 1.93219 A27 1.95997 0.00002 0.00030 -0.00042 -0.00011 1.95986 A28 1.93588 -0.00014 0.00016 -0.00045 -0.00029 1.93559 A29 1.87794 0.00007 -0.00053 0.00075 0.00022 1.87816 A30 1.91313 0.00008 -0.00048 0.00052 0.00003 1.91316 A31 1.89268 -0.00004 0.00020 -0.00017 0.00003 1.89271 A32 1.88179 0.00002 0.00036 -0.00022 0.00015 1.88193 A33 1.93490 0.00004 -0.00018 0.00014 -0.00004 1.93486 A34 1.91914 -0.00003 0.00021 -0.00024 -0.00003 1.91911 A35 1.93326 -0.00001 0.00007 -0.00001 0.00006 1.93331 A36 1.89264 -0.00000 -0.00007 0.00004 -0.00002 1.89262 A37 1.89583 0.00000 -0.00015 0.00012 -0.00002 1.89581 A38 1.88688 0.00001 0.00012 -0.00006 0.00006 1.88694 A39 1.97934 0.00008 0.00006 0.00003 0.00009 1.97944 A40 2.13583 0.00002 0.00059 -0.00011 0.00047 2.13629 A41 2.16778 -0.00010 -0.00065 0.00011 -0.00055 2.16723 A42 1.93073 0.00003 0.00007 -0.00012 -0.00006 1.93068 A43 2.10161 -0.00003 -0.00020 0.00005 -0.00015 2.10146 A44 2.25064 0.00000 0.00012 0.00009 0.00021 2.25085 A45 1.98792 0.00002 -0.00023 0.00026 0.00003 1.98795 A46 2.08999 -0.00000 0.00004 -0.00011 -0.00007 2.08992 A47 2.20515 -0.00002 0.00020 -0.00016 0.00004 2.20520 A48 2.11516 -0.00001 0.00012 -0.00008 0.00004 2.11521 A49 2.09780 0.00000 0.00011 -0.00011 0.00001 2.09781 A50 2.07022 0.00001 -0.00023 0.00018 -0.00005 2.07017 A51 2.11108 0.00001 0.00014 -0.00009 0.00005 2.11112 A52 2.09899 0.00002 -0.00010 0.00024 0.00014 2.09913 A53 2.07300 -0.00003 -0.00004 -0.00014 -0.00018 2.07282 A54 2.09243 -0.00004 0.00020 -0.00021 -0.00001 2.09242 A55 2.09774 -0.00001 0.00013 -0.00015 -0.00002 2.09772 A56 2.09298 0.00005 -0.00033 0.00036 0.00003 2.09301 A57 2.09619 -0.00011 0.00017 -0.00026 -0.00010 2.09609 A58 2.09766 0.00004 0.00026 -0.00014 0.00011 2.09777 A59 2.08934 0.00007 -0.00043 0.00041 -0.00002 2.08932 A60 2.09296 -0.00004 0.00030 -0.00028 0.00003 2.09299 A61 2.09268 0.00004 -0.00033 0.00035 0.00002 2.09269 A62 2.09755 -0.00001 0.00003 -0.00007 -0.00004 2.09750 A63 2.11030 -0.00000 0.00002 -0.00001 0.00001 2.11031 A64 2.08493 0.00001 -0.00010 0.00014 0.00004 2.08497 A65 2.08792 -0.00001 0.00008 -0.00012 -0.00004 2.08788 A66 2.10020 0.00004 0.00001 0.00003 0.00004 2.10024 A67 2.14928 -0.00001 -0.00018 0.00017 -0.00001 2.14927 A68 2.03366 -0.00003 0.00016 -0.00019 -0.00003 2.03364 A69 2.09297 0.00002 -0.00021 0.00019 -0.00002 2.09294 A70 2.09023 0.00000 0.00001 -0.00006 -0.00005 2.09017 A71 2.09999 -0.00003 0.00020 -0.00012 0.00008 2.10007 A72 2.06516 0.00000 -0.00008 0.00009 0.00001 2.06516 A73 2.07119 0.00003 -0.00016 0.00013 -0.00003 2.07116 A74 2.14683 -0.00003 0.00024 -0.00021 0.00003 2.14686 A75 2.05562 0.00001 -0.00012 0.00013 0.00001 2.05564 A76 2.10692 -0.00000 0.00006 -0.00010 -0.00004 2.10687 A77 2.12064 -0.00001 0.00007 -0.00003 0.00003 2.12067 A78 2.08049 -0.00000 0.00001 -0.00005 -0.00004 2.08045 A79 2.11742 -0.00001 0.00008 -0.00005 0.00004 2.11746 A80 2.08527 0.00002 -0.00009 0.00009 0.00000 2.08527 A81 2.08264 -0.00001 -0.00010 0.00008 -0.00003 2.08262 A82 2.04375 -0.00002 0.00018 -0.00021 -0.00003 2.04372 A83 2.15679 0.00003 -0.00008 0.00013 0.00005 2.15684 A84 3.13655 0.00039 0.00100 0.00569 0.00669 3.14323 A85 3.14013 0.00017 0.00134 0.00070 0.00205 3.14218 D1 -0.00149 0.00004 0.00131 -0.00158 -0.00027 -0.00175 D2 3.11774 0.00003 0.00075 -0.00040 0.00035 3.11809 D3 0.00800 -0.00005 -0.00133 0.00138 0.00005 0.00805 D4 -3.11399 -0.00002 -0.00083 0.00061 -0.00021 -3.11420 D5 1.30458 -0.00001 0.00280 -0.00071 0.00208 1.30667 D6 -0.78898 0.00001 0.00281 -0.00064 0.00218 -0.78681 D7 -2.89097 0.00001 0.00280 -0.00050 0.00230 -2.88867 D8 -0.00360 0.00000 -0.00033 0.00024 -0.00009 -0.00369 D9 -3.14029 0.00001 0.00098 0.00022 0.00120 -3.13909 D10 0.00318 -0.00000 0.00025 -0.00006 0.00019 0.00337 D11 -3.12900 0.00001 -0.00043 0.00027 -0.00016 -3.12916 D12 3.13932 -0.00001 -0.00121 -0.00004 -0.00124 3.13808 D13 0.00714 0.00001 -0.00188 0.00029 -0.00159 0.00555 D14 -1.63326 0.00002 0.00180 0.00037 0.00217 -1.63109 D15 2.49628 0.00000 0.00231 -0.00004 0.00227 2.49856 D16 0.46667 0.00000 0.00210 0.00020 0.00230 0.46897 D17 1.51434 0.00003 0.00341 0.00035 0.00375 1.51809 D18 -0.63930 0.00001 0.00392 -0.00006 0.00386 -0.63544 D19 -2.66891 0.00001 0.00371 0.00018 0.00389 -2.66503 D20 0.00298 -0.00000 0.00032 -0.00035 -0.00003 0.00295 D21 3.13742 0.00000 0.00014 -0.00007 0.00007 3.13749 D22 -0.00116 0.00000 -0.00018 0.00032 0.00014 -0.00102 D23 -3.13547 -0.00000 0.00001 0.00003 0.00004 -3.13543 D24 -0.00126 -0.00000 -0.00005 -0.00014 -0.00019 -0.00145 D25 3.13056 -0.00001 0.00065 -0.00048 0.00017 3.13073 D26 -0.00549 -0.00002 -0.00092 0.00133 0.00041 -0.00508 D27 -3.12424 -0.00002 -0.00036 0.00013 -0.00023 -3.12448 D28 0.01200 -0.00002 -0.00014 -0.00023 -0.00037 0.01162 D29 3.13792 -0.00000 0.00030 -0.00066 -0.00036 3.13756 D30 0.94370 0.00003 0.00083 -0.00018 0.00065 0.94436 D31 3.05228 -0.00002 0.00119 -0.00080 0.00038 3.05266 D32 -1.10728 -0.00003 0.00095 -0.00051 0.00044 -1.10685 D33 3.07843 0.00005 0.00002 0.00053 0.00054 3.07897 D34 -1.09618 -0.00000 0.00038 -0.00010 0.00028 -1.09590 D35 1.02744 -0.00001 0.00014 0.00019 0.00033 1.02777 D36 -1.12523 0.00003 0.00049 -0.00021 0.00028 -1.12496 D37 0.98334 -0.00003 0.00084 -0.00084 0.00001 0.98335 D38 3.10696 -0.00004 0.00061 -0.00055 0.00006 3.10702 D39 -1.08698 -0.00004 0.00071 -0.00037 0.00033 -1.08665 D40 1.06040 -0.00003 0.00041 -0.00033 0.00008 1.06047 D41 3.11472 -0.00005 0.00062 -0.00040 0.00022 3.11494 D42 3.09395 0.00000 0.00075 -0.00024 0.00051 3.09445 D43 -1.04186 0.00002 0.00045 -0.00020 0.00025 -1.04161 D44 1.01247 0.00000 0.00066 -0.00026 0.00039 1.01286 D45 0.97468 0.00000 0.00081 -0.00048 0.00033 0.97500 D46 3.12205 0.00002 0.00051 -0.00044 0.00007 3.12212 D47 -1.10681 -0.00000 0.00072 -0.00050 0.00022 -1.10659 D48 -0.01401 -0.00002 -0.00049 -0.00038 -0.00087 -0.01488 D49 3.13805 -0.00003 -0.00004 -0.00124 -0.00128 3.13677 D50 2.06703 -0.00001 -0.00068 -0.00011 -0.00079 2.06624 D51 -1.06409 -0.00002 -0.00023 -0.00097 -0.00119 -1.06528 D52 -2.11148 0.00000 -0.00091 0.00025 -0.00066 -2.11213 D53 1.04059 -0.00001 -0.00045 -0.00061 -0.00106 1.03952 D54 1.03203 -0.00005 -0.00106 0.00109 0.00003 1.03207 D55 3.12474 -0.00005 -0.00112 0.00108 -0.00004 3.12470 D56 -1.07396 -0.00007 -0.00080 0.00085 0.00005 -1.07390 D57 -1.12808 0.00006 -0.00112 0.00159 0.00046 -1.12762 D58 0.96462 0.00006 -0.00118 0.00157 0.00039 0.96501 D59 3.04911 0.00004 -0.00086 0.00134 0.00048 3.04960 D60 3.10487 0.00002 -0.00140 0.00165 0.00026 3.10513 D61 -1.08561 0.00002 -0.00146 0.00164 0.00018 -1.08543 D62 0.99888 -0.00000 -0.00114 0.00141 0.00028 0.99916 D63 2.32717 0.00002 -0.00372 0.00031 -0.00341 2.32375 D64 -0.83924 0.00001 -0.00433 0.00161 -0.00272 -0.84196 D65 -1.78185 -0.00000 -0.00357 -0.00017 -0.00374 -1.78558 D66 1.33494 -0.00000 -0.00418 0.00113 -0.00305 1.33189 D67 0.27519 0.00000 -0.00339 -0.00021 -0.00360 0.27159 D68 -2.89121 0.00000 -0.00400 0.00109 -0.00291 -2.89413 D69 -0.01285 0.00005 0.00113 -0.00097 0.00016 -0.01268 D70 -3.13755 0.00003 0.00066 -0.00051 0.00015 -3.13740 D71 3.10701 0.00002 0.00057 -0.00012 0.00045 3.10746 D72 -0.01769 0.00000 0.00009 0.00034 0.00044 -0.01726 D73 2.87237 0.00002 0.00303 0.00214 0.00517 2.87754 D74 -0.27234 0.00002 0.00310 0.00199 0.00510 -0.26725 D75 -0.28701 0.00004 0.00353 0.00166 0.00519 -0.28182 D76 2.85147 0.00004 0.00360 0.00151 0.00511 2.85657 D77 3.12825 0.00000 0.00022 -0.00010 0.00012 3.12837 D78 -0.02983 0.00001 0.00008 0.00035 0.00043 -0.02940 D79 -0.01028 0.00000 0.00016 0.00004 0.00020 -0.01008 D80 3.11484 0.00001 0.00001 0.00050 0.00050 3.11534 D81 -3.13022 -0.00000 -0.00015 0.00003 -0.00012 -3.13034 D82 0.00374 -0.00000 -0.00007 -0.00001 -0.00008 0.00366 D83 0.00834 -0.00000 -0.00009 -0.00011 -0.00020 0.00814 D84 -3.14089 -0.00000 -0.00000 -0.00016 -0.00016 -3.14105 D85 0.00542 0.00000 -0.00011 0.00007 -0.00004 0.00538 D86 3.13821 0.00000 -0.00014 0.00022 0.00008 3.13829 D87 -3.11993 -0.00001 0.00003 -0.00038 -0.00035 -3.12027 D88 0.01286 -0.00001 0.00001 -0.00023 -0.00022 0.01264 D89 3.14064 -0.00001 -0.00006 0.00002 -0.00004 3.14061 D90 0.00153 -0.00001 0.00000 -0.00012 -0.00012 0.00141 D91 0.00783 -0.00001 -0.00004 -0.00013 -0.00016 0.00767 D92 -3.13128 -0.00001 0.00003 -0.00027 -0.00024 -3.13153 D93 3.14064 0.00001 0.00012 -0.00009 0.00004 3.14068 D94 0.00148 0.00001 -0.00005 0.00004 -0.00001 0.00146 D95 -0.00343 0.00001 0.00006 0.00005 0.00012 -0.00331 D96 3.14059 0.00000 -0.00011 0.00018 0.00007 3.14066 D97 -0.00159 -0.00000 -0.00002 0.00007 0.00005 -0.00154 D98 -3.13553 -0.00000 -0.00010 0.00011 0.00000 -3.13553 D99 3.13757 0.00000 0.00015 -0.00006 0.00009 3.13766 D100 0.00363 0.00000 0.00007 -0.00002 0.00005 0.00368 D101 -3.13289 -0.00000 0.00008 -0.00035 -0.00026 -3.13315 D102 0.00942 -0.00000 -0.00008 -0.00023 -0.00031 0.00911 D103 -0.00109 0.00001 -0.00034 0.00046 0.00012 -0.00098 D104 3.14121 0.00001 -0.00051 0.00058 0.00007 3.14128 D105 -0.00743 -0.00000 -0.00048 0.00086 0.00038 -0.00705 D106 3.13373 0.00001 0.00003 0.00021 0.00024 3.13398 D107 -3.13892 -0.00001 -0.00004 0.00003 -0.00001 -3.13894 D108 0.00224 -0.00000 0.00047 -0.00062 -0.00015 0.00209 D109 3.14120 -0.00000 0.00010 -0.00012 -0.00002 3.14118 D110 -0.00038 -0.00000 0.00008 -0.00010 -0.00002 -0.00040 D111 -0.00111 -0.00000 0.00027 -0.00024 0.00003 -0.00108 D112 3.14049 -0.00001 0.00025 -0.00022 0.00003 3.14052 D113 -3.14077 -0.00000 0.00006 -0.00012 -0.00006 -3.14082 D114 0.00054 -0.00000 0.00006 -0.00006 0.00000 0.00054 D115 0.00081 0.00000 0.00008 -0.00014 -0.00006 0.00075 D116 -3.14107 0.00000 0.00008 -0.00008 -0.00000 -3.14107 D117 0.00027 -0.00000 0.00003 -0.00000 0.00003 0.00030 D118 -3.14074 -0.00000 0.00009 -0.00002 0.00007 -3.14066 D119 -3.14103 0.00000 0.00003 -0.00006 -0.00003 -3.14106 D120 0.00115 0.00000 0.00009 -0.00008 0.00001 0.00116 D121 3.13932 0.00001 0.00018 -0.00024 -0.00006 3.13926 D122 -0.00186 0.00000 -0.00032 0.00040 0.00008 -0.00178 D123 -0.00285 0.00001 0.00012 -0.00022 -0.00010 -0.00294 D124 3.13916 0.00000 -0.00038 0.00042 0.00004 3.13920 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017181 0.001800 NO RMS Displacement 0.003574 0.001200 NO Predicted change in Energy=-2.436154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938584 8.054366 6.749005 2 9 0 -2.000609 10.801598 2.729337 3 9 0 2.420941 9.298043 -0.061453 4 8 0 1.114055 8.456182 4.482630 5 7 0 1.103527 11.291410 5.067405 6 7 0 2.101910 11.108725 5.973226 7 7 0 2.631763 12.779663 4.546761 8 7 0 -0.479403 7.370319 6.514344 9 7 0 3.726582 4.046554 11.963008 10 6 0 2.991232 12.019705 5.618162 11 6 0 1.441938 12.293952 4.230200 12 6 0 -0.101974 10.476074 5.099808 13 6 0 -0.039496 9.218347 4.175168 14 6 0 -1.339223 8.356388 4.397923 15 6 0 -1.390263 7.124514 3.471147 16 6 0 -1.451612 7.912873 5.837724 17 6 0 -2.154841 7.327596 8.103213 18 6 0 -0.848698 7.035899 7.805813 19 6 0 2.955929 4.553941 11.265742 20 6 0 0.132479 6.406485 8.706848 21 6 0 -0.090249 6.339435 10.092123 22 6 0 0.828735 5.732429 10.933418 23 6 0 2.004808 5.179768 10.402319 24 6 0 2.242813 5.247364 9.021882 25 6 0 1.314966 5.855344 8.188661 26 6 0 0.084491 9.642701 2.707336 27 6 0 1.207408 9.275927 1.958381 28 6 0 1.315153 9.672319 0.636421 29 6 0 0.350436 10.430275 -0.004493 30 6 0 -0.773443 10.803938 0.727592 31 6 0 -0.880326 10.408400 2.049985 32 1 0 3.922179 12.143691 6.150438 33 1 0 0.805355 12.635365 3.429144 34 1 0 0.941423 7.991743 5.323019 35 1 0 -2.198288 8.991140 4.175950 36 1 0 -2.699328 7.145461 9.015689 37 1 0 -0.981652 6.777409 10.523485 38 1 0 0.645924 5.690448 11.999751 39 1 0 3.149346 4.822862 8.608980 40 1 0 1.500672 5.899844 7.123999 41 1 0 1.986580 8.683487 2.415394 42 1 0 0.472505 10.719281 -1.040140 43 1 0 -1.563331 11.395848 0.283129 44 1 0 -0.950441 11.104083 4.831010 45 1 0 -0.225098 10.157151 6.133223 46 1 0 -0.526207 6.479100 3.634996 47 1 0 -2.295309 6.546730 3.668805 48 1 0 -1.404137 7.428832 2.423450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958307 0.000000 3 F 8.755203 5.440523 0.000000 4 O 4.660665 4.275060 4.802642 0.000000 5 N 5.444713 3.916904 5.658116 2.894925 0.000000 6 N 5.944537 5.239065 6.308542 3.199018 1.360387 7 N 7.629356 5.354871 5.779426 4.582580 2.195785 8 N 2.563310 5.330479 7.441050 2.801083 4.469257 9 N 9.363377 12.794218 13.185996 9.067865 10.340102 10 C 7.222564 5.894707 6.323821 4.184725 2.096944 11 C 6.596017 4.041143 5.324679 3.860013 1.349268 12 C 4.078097 3.054490 5.864424 2.437129 1.455698 13 C 4.047740 2.905697 4.899905 1.416372 2.529858 14 C 2.859503 3.033259 5.908603 2.456768 3.876801 15 C 3.742496 3.800493 5.632829 3.011320 5.111756 16 C 1.749725 4.278808 7.191360 2.951968 4.305420 17 C 1.725204 6.400861 9.564634 5.006797 5.961956 18 C 2.553770 6.424795 8.814857 4.112560 5.423969 19 C 8.209700 11.682067 12.292196 8.039316 9.340464 20 C 3.997511 7.719956 9.512165 4.796746 6.168547 21 C 4.714917 8.818786 10.869892 6.115340 7.155065 22 C 6.090435 10.050303 11.667730 7.008060 8.086278 23 C 6.785805 10.320997 11.252728 6.824298 8.162462 24 C 6.316020 9.404906 9.947196 5.672338 7.312069 25 C 5.000100 8.078532 9.007760 4.532041 6.271982 26 C 5.291208 2.385617 3.639228 2.370548 3.053949 27 C 6.452251 3.635027 2.356455 2.655660 3.706615 28 C 7.620744 4.080422 1.360103 4.038905 4.722273 29 C 7.878599 3.624792 2.360548 4.961293 5.199312 30 C 6.964581 2.347962 3.618619 4.814033 4.753380 31 C 5.644350 1.367903 4.073012 3.702225 3.717553 32 H 8.009428 6.970263 6.995643 4.925938 3.137537 33 H 6.784106 3.424305 5.092358 4.320960 2.139864 34 H 4.134224 4.824730 5.734801 0.975582 3.313521 35 H 2.836581 2.325838 6.275911 3.369250 4.121640 36 H 2.453815 7.305735 10.641677 6.067002 6.873103 37 H 4.439246 8.830691 11.400533 6.610764 7.381937 38 H 6.782857 10.911854 12.713697 8.023437 8.923990 39 H 7.138979 9.840606 9.784387 5.862610 7.653120 40 H 4.948695 7.456488 8.001586 3.696102 5.784141 41 H 6.590388 4.525774 2.588653 2.255312 3.822853 42 H 8.911121 4.509105 2.602719 6.002848 6.166654 43 H 7.407049 2.555050 4.515967 5.783238 5.478351 44 H 4.114874 2.368835 6.210008 3.375632 2.075996 45 H 3.487678 3.892838 6.790700 2.722330 2.046401 46 H 4.242414 4.655971 5.504167 2.705143 5.278841 47 H 3.489183 4.367304 6.612682 3.991501 6.001679 48 H 4.632088 3.438735 4.929495 3.411299 5.310215 6 7 8 9 10 6 N 0.000000 7 N 2.259995 0.000000 8 N 4.575114 6.543068 0.000000 9 N 9.401665 11.509411 7.643669 0.000000 10 C 1.321683 1.361857 5.870710 10.216112 0.000000 11 C 2.208724 1.323559 5.757692 11.534101 2.098085 12 C 2.453612 3.617416 3.433523 10.153822 3.495627 13 C 3.375228 4.467290 3.013381 10.078752 4.372088 14 C 4.679566 5.946111 2.488143 10.073111 5.801871 15 C 5.859147 7.022417 3.186084 10.381120 6.911589 16 C 4.781146 6.482761 1.302831 8.904000 6.054184 17 C 6.078957 8.079911 2.309421 7.762370 7.394148 18 C 5.352792 7.464975 1.384236 6.866705 6.661021 19 C 8.467897 10.626020 6.504559 1.156515 9.361305 20 C 5.784671 8.010627 2.471933 5.393462 7.015746 21 C 6.672107 8.923952 3.743617 4.829670 7.859855 22 C 7.424893 9.680072 4.891025 3.507100 8.512237 23 C 7.401272 9.614522 5.107462 2.585426 8.405113 24 C 6.608306 8.770035 4.266749 3.506243 7.616432 25 C 5.755471 7.933699 2.884138 4.830456 6.885977 26 C 4.109166 4.439889 4.469340 11.412675 4.751021 27 C 4.503139 4.583085 5.218570 11.566553 4.909618 28 C 5.582449 5.165250 6.562744 12.874619 5.756493 29 C 6.265865 5.606959 7.248944 13.977529 6.412046 30 C 5.989760 5.484977 6.735183 13.861711 6.290353 31 C 4.977550 4.918490 5.414903 12.647716 5.506101 32 H 2.101413 2.154394 6.503186 9.969346 1.079515 33 H 3.237906 2.146079 6.236165 12.455042 3.154187 34 H 3.388964 5.136536 1.955548 8.210425 4.529161 35 H 5.119186 6.149780 3.324110 10.963179 6.179263 36 H 6.929353 8.951876 3.351919 7.718953 8.227023 37 H 6.998108 9.208966 4.083750 5.630032 8.205344 38 H 8.233871 10.476048 5.846197 3.492019 9.288952 39 H 6.896115 8.948754 4.903556 3.490753 7.795161 40 H 5.368260 7.433265 2.540605 5.639625 6.476265 41 H 4.307347 4.662364 4.960531 10.755728 4.732589 42 H 7.210681 6.334116 8.318166 14.973181 7.236579 43 H 6.774484 6.139407 7.497187 14.778866 7.042430 44 H 3.259068 3.964915 4.122679 11.070170 4.122470 45 H 2.519139 4.189999 2.824244 9.324246 3.752223 46 H 5.814443 7.106419 3.014482 9.662260 6.855919 47 H 6.742232 7.993516 3.474608 10.550253 7.854996 48 H 6.199588 7.030529 4.194516 11.347565 7.113478 11 12 13 14 15 11 C 0.000000 12 C 2.538614 0.000000 13 C 3.414238 1.562287 0.000000 14 C 4.823629 2.552743 1.575399 0.000000 15 C 5.943114 3.942737 2.589276 1.542411 0.000000 16 C 5.490958 2.989322 2.542130 1.510750 2.495188 17 C 7.252706 4.811198 4.845530 3.931008 4.699134 18 C 6.758635 4.440143 4.312710 3.687549 4.369265 19 C 10.568765 9.079713 9.000305 8.948401 9.287247 20 C 7.511147 5.443093 5.335941 4.953268 5.499716 21 C 8.495058 6.483451 6.580355 6.168627 6.792917 22 C 9.400145 7.576239 7.653717 7.368711 7.908688 23 C 9.435226 7.784987 7.698487 7.571409 7.959252 24 C 8.558973 6.944070 6.668454 6.624048 6.894461 25 C 7.559180 5.735842 5.408556 5.260194 5.584264 26 C 3.345282 2.540315 1.532965 2.557273 3.016549 27 C 3.784791 3.608794 2.544058 3.644482 3.696611 28 C 4.450200 4.751431 3.816268 4.788140 4.673998 29 C 4.753661 5.124515 4.369254 5.151429 5.102759 30 C 4.404125 4.435610 3.865043 4.447689 4.630952 31 C 3.701561 3.148305 2.576747 3.151849 3.614366 32 H 3.140300 4.480912 5.306053 6.715454 7.784136 33 H 1.078653 2.876959 3.598102 4.883378 5.932282 34 H 4.466964 2.703776 1.945333 2.487994 3.101335 35 H 4.915562 2.730032 2.170715 1.090951 2.152660 36 H 8.158305 5.759632 5.899339 4.963869 5.697020 37 H 8.712719 6.623461 6.866365 6.335893 7.072689 38 H 10.227699 8.430349 8.610457 8.296736 8.884801 39 H 8.826446 7.405686 7.010541 7.096905 7.232080 40 H 7.018699 5.254304 4.698955 4.640162 4.816705 41 H 4.077451 3.844672 2.736396 3.885663 3.866275 42 H 5.585326 6.171558 5.451090 6.199851 6.061680 43 H 5.041587 5.116829 4.712913 5.120554 5.332701 44 H 2.738656 1.089286 2.194528 2.808655 4.228432 45 H 3.311559 1.088494 2.179399 2.737751 4.200136 46 H 6.167687 4.278020 2.834104 2.183407 1.090871 47 H 6.878425 4.722100 3.533076 2.172689 1.091793 48 H 5.918943 4.259601 2.851863 2.182457 1.091086 16 17 18 19 20 16 C 0.000000 17 C 2.443260 0.000000 18 C 2.237401 1.370965 0.000000 19 C 7.757076 6.619269 5.710203 0.000000 20 C 3.606996 2.538632 1.473341 4.236948 0.000000 21 C 4.735919 3.032287 2.507493 3.720829 1.404667 22 C 5.993364 4.410934 3.780837 2.454431 2.428320 23 C 6.344464 5.215528 4.281304 1.428912 2.808037 24 C 5.558109 4.950826 3.772946 2.454441 2.428233 25 C 4.173043 3.770197 2.494338 3.722209 1.403763 26 C 3.892461 6.284092 5.801787 10.362768 6.816857 27 C 4.896694 7.270466 6.590733 10.582129 7.411544 28 C 6.148512 8.561050 7.939342 11.911021 8.786136 29 C 6.611822 9.035371 8.600034 12.974517 9.598221 30 C 5.910298 8.270006 8.019039 12.807158 9.155698 31 C 4.571760 6.910667 6.671156 11.572455 7.832938 32 H 6.846550 7.996141 7.182693 9.203493 7.335707 33 H 5.761691 7.666948 7.296926 11.460656 8.191817 34 H 2.449032 4.213955 3.206623 7.154905 3.823314 35 H 2.116997 4.265286 4.338233 9.824451 5.713314 36 H 3.499311 1.078078 2.213738 6.615184 2.942890 37 H 4.844223 2.745322 2.733173 4.582499 2.163109 38 H 6.878183 5.070261 4.651156 2.677040 3.408745 39 H 6.196519 5.887605 4.639716 2.677333 3.408655 40 H 3.797732 4.044764 2.697226 4.591652 2.152685 41 H 4.911960 7.165270 6.309513 9.814349 6.942969 42 H 7.673537 10.099870 9.672836 13.986191 10.663939 43 H 6.557219 8.834833 8.724140 13.705955 9.936224 44 H 3.383558 5.140014 5.040826 9.978470 6.185650 45 H 2.574575 3.951095 3.595643 8.237576 4.562773 46 H 2.786412 4.830876 4.220159 8.605800 5.114961 47 H 2.698588 4.504826 4.409853 9.447760 5.594256 48 H 3.448741 5.730053 5.425194 10.269435 6.548853 21 22 23 24 25 21 C 0.000000 22 C 1.385916 0.000000 23 C 2.414604 1.403799 0.000000 24 C 2.789482 2.426700 1.402434 0.000000 25 C 2.414982 2.790200 2.415070 1.387370 0.000000 26 C 8.091797 9.138520 9.100448 7.990672 6.775180 27 C 8.744408 9.656659 9.418835 8.197221 7.108330 28 C 10.123911 11.035737 10.771788 9.526633 8.462011 29 C 10.902790 11.913707 11.773126 10.579182 9.433349 30 C 10.396778 11.508521 11.530408 10.429217 9.193345 31 C 9.047468 10.183367 10.267622 9.219416 7.951916 32 H 8.082441 8.576163 8.381589 7.656683 7.105999 33 H 9.210653 10.196332 10.278608 9.376969 8.299481 34 H 5.151584 6.049278 5.902311 4.786107 3.593833 35 H 6.817365 8.089835 8.423790 7.564542 6.186923 36 H 2.935249 4.256944 5.283521 5.294107 4.296852 37 H 1.082817 2.130147 3.389112 3.872082 3.402361 38 H 2.145269 1.082704 2.158507 3.407944 3.872882 39 H 3.872297 3.408161 2.157177 1.082817 2.146541 40 H 3.396179 3.871847 3.394119 2.139735 1.081653 41 H 8.290957 9.088788 8.721659 7.451059 6.463751 42 H 11.976102 12.975426 12.804843 11.589657 10.466059 43 H 11.133447 12.297355 12.400374 11.342680 10.073689 44 H 7.149903 8.322230 8.652773 7.877908 6.629868 45 H 5.501457 6.612912 6.926183 6.208135 5.010206 46 H 6.473334 7.460586 7.341046 6.180873 4.951248 47 H 6.794430 7.949675 8.105541 7.137110 5.825907 48 H 7.856312 8.960081 8.963344 7.848461 6.565595 26 27 28 29 30 26 C 0.000000 27 C 1.398713 0.000000 28 C 2.409169 1.384310 0.000000 29 C 2.836373 2.433062 1.384176 0.000000 30 C 2.450287 2.788087 2.377206 1.392364 0.000000 31 C 1.396165 2.376872 2.712952 2.395022 1.384412 32 H 5.730423 5.759114 6.580931 7.319584 7.297333 33 H 3.161754 3.689256 4.103515 4.106000 3.625619 34 H 3.209641 3.611187 4.992817 5.888810 5.653951 35 H 2.791494 4.074001 5.033542 5.103254 4.148203 36 H 7.333565 8.343086 9.628770 10.072474 9.262075 37 H 8.392780 9.186707 10.555087 11.223021 10.593196 38 H 10.113580 10.677080 12.059372 12.909498 12.458890 39 H 8.213013 8.235981 9.510163 10.652178 10.643206 40 H 5.959988 6.177989 7.506974 8.524273 8.374709 41 H 2.150177 1.080257 2.143210 3.403540 3.868167 42 H 3.918310 3.408002 2.148730 1.082123 2.164355 43 H 3.415497 3.870082 3.373580 2.162768 1.082510 44 H 2.777898 4.031187 4.977695 5.052563 4.118186 45 H 3.478104 4.500882 5.729072 6.170687 5.471732 46 H 3.352891 3.693062 4.751706 5.442992 5.217121 47 H 4.021555 4.758476 5.656863 5.964478 5.393573 48 H 2.682876 3.232371 3.952373 4.240530 3.829498 31 32 33 34 35 31 C 0.000000 32 H 6.548969 0.000000 33 H 3.114959 4.166747 0.000000 34 H 4.457775 5.177664 5.016822 0.000000 35 H 2.874957 7.162213 4.781209 3.488889 0.000000 36 H 7.904212 8.777034 8.580869 5.254243 5.203907 37 H 9.219250 8.483401 9.372231 5.676061 6.831691 38 H 11.116940 9.305517 11.032343 7.068382 8.955220 39 H 9.510884 7.761201 9.662308 5.070924 8.100833 40 H 7.193181 6.767359 7.713797 2.816439 5.650611 41 H 3.365709 5.447027 4.247389 3.166251 4.550531 42 H 3.387576 8.101457 4.874081 6.938958 6.109599 43 H 2.136195 8.066933 4.128496 6.577402 4.619507 44 H 2.867576 5.154037 2.718983 3.675307 2.539833 45 H 4.143100 4.598538 3.809910 2.589631 3.013963 46 H 4.251713 7.629101 6.301986 2.700268 3.065752 47 H 4.419870 8.725917 6.836887 3.911639 2.498350 48 H 3.048226 8.030565 5.744672 3.771740 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.315021 0.000000 38 H 4.713003 2.451499 0.000000 39 H 6.306098 4.954869 4.303157 0.000000 40 H 4.771798 4.299833 4.954534 2.466412 0.000000 41 H 8.239366 8.842210 10.129933 7.390329 5.491424 42 H 11.133392 12.303266 13.977052 11.620617 9.536103 43 H 9.778235 11.248699 13.217853 11.607466 9.294712 44 H 6.020035 7.150200 9.123961 8.398515 6.192726 45 H 4.847752 5.591908 7.424707 6.780183 4.699424 46 H 5.841092 6.909971 8.483218 6.402604 4.076385 47 H 5.395450 6.983233 8.876302 7.551246 5.173615 48 H 6.724242 8.137162 9.946369 8.110861 5.733313 41 42 43 44 45 41 H 0.000000 42 H 4.286910 0.000000 43 H 4.950286 2.520599 0.000000 44 H 4.507835 6.053367 4.598259 0.000000 45 H 4.570060 7.229092 6.127710 1.765944 0.000000 46 H 3.558209 6.390106 6.040286 4.795925 4.456440 47 H 4.946852 6.873510 5.959240 4.891713 4.836761 48 H 3.615410 5.132767 4.510381 4.416974 4.753553 46 47 48 46 H 0.000000 47 H 1.770717 0.000000 48 H 1.772172 1.767257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258138 0.0706176 0.0648920 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9044997257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.006657 0.000906 -0.000516 Rot= 1.000000 -0.000016 -0.000086 0.000156 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3514 3428. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2983 906. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82268725 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000100869 -0.000089528 0.000000260 2 9 0.000014980 -0.000006230 -0.000009095 3 9 0.000019748 -0.000008111 0.000004525 4 8 0.000040565 -0.000063836 0.000082863 5 7 0.000151794 0.000118332 -0.000006740 6 7 -0.000004370 -0.000075454 0.000092468 7 7 0.000017651 0.000113371 -0.000098550 8 7 0.000003123 -0.000019219 -0.000040588 9 7 0.000039829 -0.000071668 0.000168097 10 6 -0.000161794 -0.000100232 -0.000011327 11 6 0.000069355 0.000020525 -0.000037931 12 6 -0.000063675 -0.000028139 0.000027717 13 6 0.000065001 0.000030986 -0.000056890 14 6 -0.000201258 -0.000002263 -0.000023521 15 6 0.000051506 -0.000003374 -0.000010317 16 6 0.000139624 0.000077365 0.000023058 17 6 0.000030556 0.000111522 -0.000022495 18 6 -0.000020140 -0.000053426 -0.000024025 19 6 -0.000017093 0.000106213 -0.000301384 20 6 -0.000043763 0.000007132 -0.000014214 21 6 -0.000042578 0.000018514 0.000046883 22 6 -0.000014481 -0.000003715 0.000083937 23 6 -0.000059605 -0.000011801 0.000095690 24 6 0.000112759 -0.000056403 -0.000034348 25 6 0.000058122 0.000000173 -0.000009401 26 6 -0.000060886 0.000053188 0.000005127 27 6 -0.000042515 0.000051032 -0.000000784 28 6 0.000072546 -0.000021552 -0.000004804 29 6 -0.000101966 0.000016302 0.000046353 30 6 0.000019676 0.000004038 -0.000048421 31 6 0.000038253 -0.000026910 0.000049616 32 1 -0.000019730 -0.000007301 -0.000011808 33 1 -0.000015628 -0.000011444 0.000041338 34 1 0.000028946 -0.000013070 0.000022916 35 1 0.000001629 -0.000049546 0.000032854 36 1 0.000005736 0.000027078 0.000001061 37 1 0.000013850 -0.000030287 -0.000002731 38 1 -0.000019311 0.000008118 -0.000017282 39 1 -0.000014476 0.000005791 -0.000014910 40 1 0.000005000 -0.000007371 0.000015308 41 1 0.000011355 -0.000017698 -0.000020481 42 1 -0.000004534 0.000009412 -0.000014819 43 1 0.000018703 -0.000000440 -0.000006661 44 1 0.000023276 -0.000025705 0.000029059 45 1 -0.000015845 0.000011871 -0.000037342 46 1 -0.000018327 -0.000019654 -0.000009384 47 1 0.000002887 0.000024418 0.000002239 48 1 -0.000013628 0.000008995 0.000018882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301384 RMS 0.000058486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210221 RMS 0.000035200 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.64D-06 DEPred=-2.44D-06 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 6.1177D-01 5.2880D-02 Trust test= 6.74D-01 RLast= 1.76D-02 DXMaxT set to 3.64D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00232 0.00279 0.00668 0.00819 Eigenvalues --- 0.00950 0.01044 0.01257 0.01537 0.01571 Eigenvalues --- 0.01702 0.01761 0.01846 0.01924 0.02049 Eigenvalues --- 0.02057 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02161 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02235 0.02254 0.02268 Eigenvalues --- 0.02284 0.02330 0.02409 0.02480 0.02524 Eigenvalues --- 0.02714 0.03616 0.04299 0.04441 0.05027 Eigenvalues --- 0.05385 0.05472 0.05554 0.05629 0.05950 Eigenvalues --- 0.06873 0.07924 0.08371 0.09699 0.12844 Eigenvalues --- 0.15622 0.15899 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16041 0.16164 0.16314 0.17830 Eigenvalues --- 0.18233 0.19340 0.20797 0.22036 0.22176 Eigenvalues --- 0.22451 0.22925 0.23211 0.23603 0.23762 Eigenvalues --- 0.24170 0.24270 0.24659 0.24969 0.24999 Eigenvalues --- 0.25005 0.25012 0.25442 0.25524 0.25728 Eigenvalues --- 0.26471 0.26904 0.28329 0.28818 0.29318 Eigenvalues --- 0.29811 0.32237 0.34023 0.34574 0.34728 Eigenvalues --- 0.34760 0.34823 0.34995 0.35129 0.35474 Eigenvalues --- 0.35614 0.35645 0.35671 0.35699 0.35750 Eigenvalues --- 0.35813 0.35951 0.36127 0.36238 0.36766 Eigenvalues --- 0.37307 0.37810 0.41219 0.41554 0.42161 Eigenvalues --- 0.42369 0.42771 0.43760 0.45182 0.45969 Eigenvalues --- 0.46201 0.46410 0.46605 0.46826 0.47025 Eigenvalues --- 0.47964 0.48139 0.48408 0.49269 0.50632 Eigenvalues --- 0.51351 0.51930 0.53449 0.53871 0.59025 Eigenvalues --- 0.64174 0.65061 1.31563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.58238427D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97466 0.19974 0.12787 -0.12670 -0.11957 RFO-DIIS coefs: -0.01344 -0.00640 -0.00852 -0.02763 Iteration 1 RMS(Cart)= 0.00254008 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30650 0.00004 -0.00035 0.00020 -0.00014 3.30636 R2 3.26016 -0.00003 0.00000 -0.00007 -0.00007 3.26010 R3 2.58496 -0.00002 0.00002 -0.00001 0.00001 2.58498 R4 2.57022 0.00002 0.00016 -0.00013 0.00003 2.57025 R5 2.67655 0.00012 0.00000 0.00007 0.00008 2.67663 R6 1.84358 0.00002 0.00003 -0.00005 -0.00002 1.84356 R7 2.57076 -0.00007 0.00003 -0.00010 -0.00007 2.57069 R8 2.54975 0.00003 -0.00010 0.00014 0.00004 2.54979 R9 2.75087 0.00006 -0.00008 0.00013 0.00005 2.75092 R10 2.49762 -0.00005 0.00007 -0.00006 0.00000 2.49762 R11 2.57354 0.00009 -0.00009 0.00013 0.00003 2.57357 R12 2.50116 -0.00006 0.00011 -0.00014 -0.00004 2.50113 R13 2.46199 -0.00001 0.00009 -0.00002 0.00007 2.46207 R14 2.61583 0.00000 -0.00003 0.00003 -0.00000 2.61582 R15 2.18550 0.00016 -0.00005 0.00009 0.00004 2.18553 R16 2.03999 -0.00002 0.00004 -0.00006 -0.00002 2.03997 R17 2.03836 -0.00002 0.00005 -0.00007 -0.00002 2.03833 R18 2.95229 0.00000 -0.00014 0.00015 0.00001 2.95231 R19 2.05845 -0.00004 0.00005 -0.00010 -0.00005 2.05840 R20 2.05695 -0.00004 0.00009 -0.00011 -0.00003 2.05693 R21 2.97707 0.00009 -0.00028 0.00041 0.00014 2.97721 R22 2.89688 0.00001 -0.00001 0.00012 0.00012 2.89700 R23 2.91474 -0.00001 0.00001 -0.00003 -0.00002 2.91472 R24 2.85490 -0.00005 -0.00004 -0.00004 -0.00007 2.85483 R25 2.06160 -0.00004 0.00006 -0.00013 -0.00007 2.06153 R26 2.06145 -0.00000 0.00001 -0.00001 -0.00000 2.06144 R27 2.06319 -0.00001 0.00002 -0.00006 -0.00003 2.06316 R28 2.06185 -0.00002 0.00000 -0.00001 -0.00000 2.06185 R29 2.59075 0.00001 0.00005 -0.00000 0.00005 2.59080 R30 2.03727 -0.00001 -0.00001 -0.00000 -0.00001 2.03726 R31 2.78421 0.00003 -0.00002 0.00007 0.00005 2.78426 R32 2.70025 -0.00008 0.00008 -0.00018 -0.00010 2.70016 R33 2.65444 0.00006 -0.00004 0.00014 0.00010 2.65454 R34 2.65273 0.00008 -0.00009 0.00020 0.00011 2.65284 R35 2.61900 0.00001 -0.00003 -0.00003 -0.00006 2.61894 R36 2.04623 -0.00002 0.00001 -0.00005 -0.00004 2.04619 R37 2.65279 0.00006 -0.00005 0.00015 0.00010 2.65290 R38 2.04601 -0.00001 0.00001 -0.00001 -0.00000 2.04601 R39 2.65022 0.00003 -0.00007 0.00009 0.00002 2.65024 R40 2.62175 0.00000 0.00002 -0.00004 -0.00002 2.62173 R41 2.04623 -0.00001 0.00001 0.00000 0.00001 2.04624 R42 2.04403 -0.00002 -0.00000 -0.00003 -0.00003 2.04400 R43 2.64319 0.00001 -0.00001 0.00000 -0.00001 2.64318 R44 2.63837 -0.00005 0.00004 -0.00004 0.00000 2.63837 R45 2.61597 -0.00000 -0.00001 0.00003 0.00002 2.61599 R46 2.04139 0.00001 -0.00002 0.00002 -0.00000 2.04139 R47 2.61571 0.00005 -0.00010 0.00011 0.00002 2.61573 R48 2.63119 -0.00006 0.00010 -0.00013 -0.00004 2.63115 R49 2.04492 0.00002 -0.00003 0.00004 0.00001 2.04493 R50 2.61616 0.00003 -0.00005 0.00004 -0.00001 2.61615 R51 2.04565 -0.00001 0.00001 -0.00002 -0.00001 2.04564 A1 1.55948 -0.00004 0.00007 -0.00008 -0.00001 1.55947 A2 1.87450 0.00006 -0.00003 0.00020 0.00018 1.87467 A3 1.90590 0.00009 -0.00010 0.00020 0.00010 1.90600 A4 2.11498 -0.00009 0.00049 -0.00036 0.00013 2.11511 A5 2.26228 -0.00000 -0.00039 0.00016 -0.00024 2.26205 A6 1.79505 -0.00012 0.00021 -0.00036 -0.00014 1.79491 A7 1.79329 -0.00011 0.00018 -0.00028 -0.00010 1.79320 A8 1.96716 -0.00003 -0.00000 -0.00009 -0.00009 1.96707 A9 2.00244 0.00013 -0.00026 0.00040 0.00015 2.00259 A10 2.12583 -0.00007 0.00011 -0.00023 -0.00012 2.12571 A11 2.15489 -0.00006 0.00015 -0.00018 -0.00003 2.15486 A12 1.92808 0.00001 -0.00004 0.00003 -0.00001 1.92808 A13 2.15072 -0.00003 0.00013 -0.00017 -0.00004 2.15068 A14 2.20434 0.00003 -0.00009 0.00014 0.00005 2.20439 A15 1.98736 -0.00003 0.00003 0.00004 0.00007 1.98743 A16 1.89298 0.00001 -0.00041 0.00029 -0.00011 1.89286 A17 1.85346 0.00002 0.00028 0.00001 0.00028 1.85374 A18 1.92756 0.00002 -0.00010 0.00006 -0.00004 1.92752 A19 1.90768 0.00000 0.00011 -0.00017 -0.00006 1.90762 A20 1.89135 -0.00002 0.00011 -0.00024 -0.00013 1.89122 A21 1.91485 -0.00001 -0.00006 0.00001 -0.00005 1.91480 A22 1.92497 -0.00002 0.00004 -0.00014 -0.00010 1.92487 A23 1.86601 0.00004 0.00005 0.00016 0.00021 1.86621 A24 1.90054 0.00001 -0.00004 0.00003 -0.00001 1.90053 A25 1.92526 -0.00004 0.00006 -0.00015 -0.00008 1.92517 A26 1.93219 0.00001 -0.00006 0.00009 0.00003 1.93222 A27 1.95986 0.00001 0.00007 -0.00012 -0.00005 1.95981 A28 1.93559 -0.00008 0.00004 -0.00033 -0.00028 1.93530 A29 1.87816 0.00005 -0.00021 0.00052 0.00031 1.87846 A30 1.91316 0.00005 -0.00019 0.00026 0.00007 1.91323 A31 1.89271 -0.00003 0.00007 -0.00010 -0.00003 1.89267 A32 1.88193 0.00000 0.00023 -0.00023 -0.00000 1.88193 A33 1.93486 0.00005 -0.00010 0.00023 0.00013 1.93498 A34 1.91911 -0.00003 0.00006 -0.00020 -0.00014 1.91897 A35 1.93331 -0.00002 0.00007 -0.00008 -0.00001 1.93330 A36 1.89262 -0.00001 -0.00004 0.00002 -0.00002 1.89260 A37 1.89581 0.00000 -0.00006 0.00010 0.00004 1.89585 A38 1.88694 0.00001 0.00007 -0.00007 -0.00001 1.88693 A39 1.97944 0.00004 0.00002 0.00006 0.00009 1.97952 A40 2.13629 -0.00005 0.00043 -0.00022 0.00021 2.13650 A41 2.16723 0.00000 -0.00046 0.00015 -0.00030 2.16693 A42 1.93068 0.00004 -0.00004 0.00006 0.00002 1.93070 A43 2.10146 -0.00003 -0.00011 -0.00004 -0.00015 2.10131 A44 2.25085 -0.00002 0.00015 -0.00003 0.00012 2.25097 A45 1.98795 -0.00001 -0.00005 0.00005 -0.00000 1.98795 A46 2.08992 0.00002 -0.00002 0.00002 -0.00001 2.08991 A47 2.20520 -0.00001 0.00007 -0.00006 0.00002 2.20522 A48 2.11521 -0.00001 0.00004 -0.00003 0.00001 2.11522 A49 2.09781 0.00001 0.00004 -0.00002 0.00002 2.09783 A50 2.07017 -0.00000 -0.00008 0.00005 -0.00003 2.07014 A51 2.11112 -0.00001 0.00005 -0.00003 0.00002 2.11114 A52 2.09913 0.00001 0.00002 0.00010 0.00013 2.09926 A53 2.07282 -0.00001 -0.00007 -0.00007 -0.00014 2.07268 A54 2.09242 -0.00002 0.00007 -0.00012 -0.00005 2.09238 A55 2.09772 -0.00001 0.00002 -0.00009 -0.00006 2.09765 A56 2.09301 0.00004 -0.00009 0.00020 0.00011 2.09312 A57 2.09609 0.00001 0.00007 -0.00009 -0.00002 2.09607 A58 2.09777 -0.00007 0.00007 -0.00015 -0.00007 2.09770 A59 2.08932 0.00006 -0.00014 0.00024 0.00009 2.08941 A60 2.09299 -0.00005 0.00010 -0.00018 -0.00008 2.09291 A61 2.09269 0.00004 -0.00010 0.00021 0.00011 2.09280 A62 2.09750 0.00000 -0.00000 -0.00003 -0.00003 2.09747 A63 2.11031 0.00002 0.00001 0.00004 0.00005 2.11036 A64 2.08497 -0.00000 0.00000 0.00004 0.00004 2.08501 A65 2.08788 -0.00002 -0.00001 -0.00008 -0.00009 2.08779 A66 2.10024 0.00002 0.00006 -0.00001 0.00005 2.10029 A67 2.14927 -0.00000 -0.00009 0.00009 -0.00000 2.14927 A68 2.03364 -0.00002 0.00003 -0.00008 -0.00005 2.03359 A69 2.09294 0.00003 -0.00011 0.00014 0.00003 2.09297 A70 2.09017 0.00001 -0.00000 0.00000 0.00000 2.09018 A71 2.10007 -0.00004 0.00011 -0.00014 -0.00003 2.10004 A72 2.06516 -0.00000 -0.00006 0.00005 -0.00001 2.06516 A73 2.07116 0.00004 -0.00009 0.00013 0.00003 2.07120 A74 2.14686 -0.00004 0.00015 -0.00017 -0.00003 2.14683 A75 2.05564 0.00001 -0.00008 0.00009 0.00002 2.05566 A76 2.10687 0.00000 0.00005 -0.00005 -0.00000 2.10687 A77 2.12067 -0.00001 0.00002 -0.00004 -0.00002 2.12066 A78 2.08045 0.00000 -0.00001 -0.00002 -0.00002 2.08043 A79 2.11746 -0.00002 0.00003 -0.00005 -0.00002 2.11744 A80 2.08527 0.00001 -0.00002 0.00007 0.00005 2.08532 A81 2.08262 -0.00001 -0.00007 0.00004 -0.00003 2.08259 A82 2.04372 -0.00001 0.00006 -0.00009 -0.00002 2.04370 A83 2.15684 0.00001 0.00001 0.00005 0.00005 2.15690 A84 3.14323 -0.00021 -0.00068 -0.00182 -0.00250 3.14073 A85 3.14218 0.00004 -0.00011 0.00176 0.00165 3.14383 D1 -0.00175 0.00005 0.00040 0.00066 0.00106 -0.00069 D2 3.11809 0.00003 0.00031 0.00044 0.00074 3.11883 D3 0.00805 -0.00006 -0.00039 -0.00086 -0.00125 0.00681 D4 -3.11420 -0.00003 -0.00037 -0.00041 -0.00078 -3.11498 D5 1.30667 0.00000 0.00231 -0.00081 0.00150 1.30817 D6 -0.78681 0.00000 0.00237 -0.00077 0.00160 -0.78520 D7 -2.88867 -0.00003 0.00239 -0.00089 0.00150 -2.88718 D8 -0.00369 -0.00000 -0.00023 0.00010 -0.00013 -0.00382 D9 -3.13909 -0.00001 0.00071 -0.00009 0.00063 -3.13846 D10 0.00337 -0.00000 0.00021 -0.00010 0.00012 0.00348 D11 -3.12916 0.00001 -0.00024 0.00035 0.00011 -3.12905 D12 3.13808 0.00000 -0.00083 0.00010 -0.00072 3.13736 D13 0.00555 0.00002 -0.00128 0.00055 -0.00073 0.00482 D14 -1.63109 0.00001 0.00122 0.00032 0.00153 -1.62956 D15 2.49856 0.00000 0.00163 -0.00001 0.00162 2.50018 D16 0.46897 0.00001 0.00156 0.00013 0.00169 0.47066 D17 1.51809 0.00000 0.00236 0.00009 0.00246 1.52055 D18 -0.63544 -0.00000 0.00278 -0.00023 0.00255 -0.63290 D19 -2.66503 0.00000 0.00270 -0.00009 0.00261 -2.66242 D20 0.00295 0.00001 0.00017 -0.00007 0.00011 0.00306 D21 3.13749 0.00000 0.00004 0.00004 0.00009 3.13758 D22 -0.00102 -0.00001 -0.00005 0.00001 -0.00004 -0.00106 D23 -3.13543 -0.00000 0.00008 -0.00010 -0.00002 -3.13545 D24 -0.00145 0.00000 -0.00010 0.00005 -0.00005 -0.00150 D25 3.13073 -0.00001 0.00037 -0.00042 -0.00004 3.13069 D26 -0.00508 -0.00003 -0.00030 -0.00028 -0.00057 -0.00565 D27 -3.12448 -0.00001 -0.00021 -0.00004 -0.00025 -3.12473 D28 0.01162 -0.00001 -0.00001 -0.00041 -0.00043 0.01120 D29 3.13756 0.00000 0.00008 -0.00008 0.00000 3.13756 D30 0.94436 0.00002 0.00194 -0.00056 0.00138 0.94573 D31 3.05266 -0.00000 0.00193 -0.00070 0.00122 3.05389 D32 -1.10685 -0.00000 0.00187 -0.00067 0.00120 -1.10564 D33 3.07897 0.00002 0.00135 -0.00011 0.00125 3.08022 D34 -1.09590 -0.00000 0.00134 -0.00025 0.00109 -1.09481 D35 1.02777 -0.00000 0.00129 -0.00022 0.00107 1.02884 D36 -1.12496 0.00001 0.00149 -0.00047 0.00102 -1.12394 D37 0.98335 -0.00001 0.00148 -0.00062 0.00086 0.98422 D38 3.10702 -0.00001 0.00143 -0.00058 0.00085 3.10787 D39 -1.08665 -0.00003 0.00011 -0.00012 -0.00000 -1.08665 D40 1.06047 -0.00002 -0.00005 -0.00011 -0.00016 1.06032 D41 3.11494 -0.00003 0.00012 -0.00026 -0.00013 3.11481 D42 3.09445 -0.00002 0.00019 -0.00006 0.00012 3.09458 D43 -1.04161 -0.00000 0.00003 -0.00006 -0.00003 -1.04164 D44 1.01286 -0.00002 0.00020 -0.00021 -0.00001 1.01285 D45 0.97500 0.00001 0.00017 0.00004 0.00021 0.97521 D46 3.12212 0.00003 0.00001 0.00005 0.00006 3.12218 D47 -1.10659 0.00001 0.00018 -0.00010 0.00008 -1.10651 D48 -0.01488 0.00000 -0.00002 0.00015 0.00013 -0.01475 D49 3.13677 0.00001 -0.00001 0.00005 0.00004 3.13681 D50 2.06624 -0.00000 -0.00003 0.00017 0.00014 2.06639 D51 -1.06528 0.00000 -0.00001 0.00007 0.00006 -1.06523 D52 -2.11213 -0.00000 -0.00007 0.00017 0.00010 -2.11203 D53 1.03952 0.00000 -0.00006 0.00007 0.00002 1.03954 D54 1.03207 -0.00003 -0.00033 0.00057 0.00024 1.03230 D55 3.12470 -0.00002 -0.00041 0.00061 0.00021 3.12490 D56 -1.07390 -0.00005 -0.00024 0.00034 0.00010 -1.07380 D57 -1.12762 0.00003 -0.00030 0.00089 0.00059 -1.12703 D58 0.96501 0.00003 -0.00037 0.00093 0.00055 0.96557 D59 3.04960 0.00001 -0.00021 0.00066 0.00045 3.05005 D60 3.10513 0.00002 -0.00051 0.00108 0.00057 3.10569 D61 -1.08543 0.00002 -0.00058 0.00112 0.00054 -1.08489 D62 0.99916 -0.00000 -0.00042 0.00085 0.00043 0.99959 D63 2.32375 0.00002 -0.00250 0.00127 -0.00124 2.32252 D64 -0.84196 0.00000 -0.00260 0.00101 -0.00158 -0.84354 D65 -1.78558 0.00002 -0.00251 0.00107 -0.00145 -1.78703 D66 1.33189 -0.00000 -0.00261 0.00082 -0.00179 1.33010 D67 0.27159 0.00001 -0.00241 0.00096 -0.00145 0.27014 D68 -2.89413 -0.00001 -0.00250 0.00071 -0.00179 -2.89592 D69 -0.01268 0.00005 0.00031 0.00090 0.00122 -0.01147 D70 -3.13740 0.00003 0.00021 0.00054 0.00075 -3.13665 D71 3.10746 0.00002 0.00029 0.00040 0.00069 3.10815 D72 -0.01726 0.00000 0.00018 0.00005 0.00023 -0.01703 D73 2.87754 0.00002 0.00267 0.00145 0.00413 2.88167 D74 -0.26725 0.00002 0.00268 0.00143 0.00411 -0.26314 D75 -0.28182 0.00004 0.00278 0.00183 0.00461 -0.27721 D76 2.85657 0.00004 0.00279 0.00181 0.00460 2.86117 D77 3.12837 0.00000 0.00014 0.00001 0.00015 3.12852 D78 -0.02940 0.00001 0.00018 0.00032 0.00050 -0.02890 D79 -0.01008 0.00000 0.00013 0.00003 0.00016 -0.00991 D80 3.11534 0.00001 0.00017 0.00035 0.00052 3.11585 D81 -3.13034 -0.00000 -0.00012 -0.00003 -0.00015 -3.13049 D82 0.00366 -0.00000 -0.00008 -0.00005 -0.00013 0.00353 D83 0.00814 -0.00000 -0.00011 -0.00006 -0.00017 0.00797 D84 -3.14105 -0.00000 -0.00007 -0.00007 -0.00014 -3.14119 D85 0.00538 0.00000 -0.00007 0.00005 -0.00002 0.00536 D86 3.13829 0.00000 -0.00001 0.00011 0.00010 3.13839 D87 -3.12027 -0.00001 -0.00011 -0.00026 -0.00037 -3.12064 D88 0.01264 -0.00001 -0.00005 -0.00020 -0.00025 0.01239 D89 3.14061 -0.00000 0.00003 -0.00011 -0.00008 3.14052 D90 0.00141 -0.00000 -0.00001 -0.00011 -0.00012 0.00129 D91 0.00767 -0.00001 -0.00003 -0.00017 -0.00020 0.00747 D92 -3.13153 -0.00000 -0.00007 -0.00017 -0.00023 -3.13176 D93 3.14068 0.00000 -0.00001 0.00009 0.00008 3.14075 D94 0.00146 0.00000 -0.00005 0.00010 0.00005 0.00152 D95 -0.00331 0.00000 0.00003 0.00008 0.00011 -0.00320 D96 3.14066 0.00000 -0.00001 0.00010 0.00009 3.14075 D97 -0.00154 -0.00000 0.00003 0.00000 0.00003 -0.00151 D98 -3.13553 -0.00000 -0.00001 0.00001 0.00001 -3.13552 D99 3.13766 0.00000 0.00007 -0.00001 0.00006 3.13772 D100 0.00368 -0.00000 0.00003 -0.00000 0.00003 0.00370 D101 -3.13315 0.00000 -0.00006 -0.00005 -0.00011 -3.13327 D102 0.00911 0.00001 -0.00012 0.00014 0.00002 0.00912 D103 -0.00098 -0.00000 -0.00008 0.00004 -0.00003 -0.00101 D104 3.14128 0.00000 -0.00014 0.00024 0.00010 3.14138 D105 -0.00705 -0.00000 -0.00009 0.00031 0.00022 -0.00684 D106 3.13398 0.00000 0.00011 0.00002 0.00013 3.13410 D107 -3.13894 0.00000 -0.00008 0.00021 0.00013 -3.13881 D108 0.00209 0.00000 0.00012 -0.00008 0.00004 0.00213 D109 3.14118 0.00000 0.00001 0.00001 0.00002 3.14119 D110 -0.00040 -0.00000 0.00003 -0.00007 -0.00003 -0.00044 D111 -0.00108 -0.00001 0.00007 -0.00018 -0.00012 -0.00120 D112 3.14052 -0.00001 0.00010 -0.00026 -0.00017 3.14035 D113 -3.14082 0.00000 0.00000 0.00004 0.00004 -3.14078 D114 0.00054 -0.00000 0.00007 -0.00010 -0.00003 0.00051 D115 0.00075 0.00001 -0.00002 0.00012 0.00009 0.00085 D116 -3.14107 0.00000 0.00004 -0.00002 0.00002 -3.14105 D117 0.00030 -0.00000 0.00006 -0.00014 -0.00008 0.00022 D118 -3.14066 -0.00001 0.00011 -0.00020 -0.00009 -3.14076 D119 -3.14106 0.00000 -0.00001 -0.00000 -0.00001 -3.14107 D120 0.00116 -0.00000 0.00004 -0.00006 -0.00002 0.00114 D121 3.13926 0.00000 0.00008 -0.00015 -0.00007 3.13919 D122 -0.00178 -0.00000 -0.00011 0.00013 0.00001 -0.00176 D123 -0.00294 0.00000 0.00004 -0.00010 -0.00006 -0.00301 D124 3.13920 0.00000 -0.00016 0.00018 0.00003 3.13922 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013036 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-1.097818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937712 8.057419 6.750556 2 9 0 -1.999696 10.801675 2.729029 3 9 0 2.421785 9.296134 -0.060793 4 8 0 1.114113 8.456083 4.483854 5 7 0 1.103211 11.292577 5.066158 6 7 0 2.103213 11.109875 5.970132 7 7 0 2.628756 12.783351 4.544855 8 7 0 -0.479556 7.370039 6.514528 9 7 0 3.723651 4.042334 11.963479 10 6 0 2.990838 12.022351 5.614657 11 6 0 1.438981 12.296656 4.229698 12 6 0 -0.101754 10.476449 5.099787 13 6 0 -0.039227 9.218345 4.175650 14 6 0 -1.339164 8.356594 4.398483 15 6 0 -1.390013 7.124293 3.472281 16 6 0 -1.451517 7.913841 5.838481 17 6 0 -2.153659 7.331392 8.104940 18 6 0 -0.848357 7.036902 7.806469 19 6 0 2.955479 4.551162 11.264495 20 6 0 0.132539 6.406342 8.707052 21 6 0 -0.091440 6.336003 10.092017 22 6 0 0.827341 5.728109 10.932842 23 6 0 2.004508 5.177801 10.401581 24 6 0 2.243748 5.248500 9.021500 25 6 0 1.316052 5.857356 8.188765 26 6 0 0.085101 9.642248 2.707652 27 6 0 1.208019 9.275018 1.958931 28 6 0 1.315978 9.670892 0.636820 29 6 0 0.351418 10.428739 -0.004474 30 6 0 -0.772425 10.802923 0.727365 31 6 0 -0.879478 10.407897 2.049890 32 1 0 3.922526 12.146674 6.145534 33 1 0 0.800584 12.638340 3.430220 34 1 0 0.940723 7.990870 5.323648 35 1 0 -2.198284 8.991092 4.176166 36 1 0 -2.697628 7.151317 9.018128 37 1 0 -0.983803 6.771769 10.523573 38 1 0 0.643447 5.683550 11.998883 39 1 0 3.151051 4.825769 8.608458 40 1 0 1.502720 5.904239 7.124390 41 1 0 1.987000 8.682515 2.416189 42 1 0 0.473621 10.717329 -1.040229 43 1 0 -1.562123 11.394845 0.282594 44 1 0 -0.950719 11.103849 4.831257 45 1 0 -0.224252 10.157855 6.133364 46 1 0 -0.526224 6.478687 3.636768 47 1 0 -2.295288 6.546887 3.669897 48 1 0 -1.403443 7.428123 2.424440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958174 0.000000 3 F 8.755175 5.440519 0.000000 4 O 4.659845 4.275163 4.803073 0.000000 5 N 5.443574 3.915506 5.657742 2.895669 0.000000 6 N 5.944533 5.237709 6.305807 3.198430 1.360351 7 N 7.627916 5.352273 5.780615 4.585097 2.195780 8 N 2.563343 5.330755 7.440596 2.800520 4.470932 9 N 9.363185 12.795329 13.186371 9.068388 10.344359 10 C 7.222095 5.892566 6.321931 4.185580 2.096798 11 C 6.594034 4.038746 5.327039 3.862659 1.349289 12 C 4.076690 3.054251 5.864553 2.437126 1.455725 13 C 4.047111 2.905698 4.900008 1.416413 2.529942 14 C 2.859564 3.033446 5.908690 2.456777 3.876981 15 C 3.743418 3.800957 5.632878 3.011244 5.111868 16 C 1.749649 4.278875 7.191288 2.951524 4.305690 17 C 1.725169 6.400546 9.564209 5.005549 5.960905 18 C 2.553783 6.424912 8.814293 4.111585 5.424822 19 C 8.209700 11.682330 12.290717 8.038415 9.343284 20 C 3.997545 7.720242 9.511396 4.795866 6.170381 21 C 4.714859 8.820275 10.870061 6.115520 7.159195 22 C 6.090387 10.051654 11.667607 7.008104 8.090574 23 C 6.785846 10.321320 11.251491 6.823446 8.165143 24 C 6.316228 9.404241 9.945003 5.670528 7.312757 25 C 5.000323 8.077697 9.005723 4.529959 6.271970 26 C 5.290950 2.385603 3.639255 2.370811 3.053307 27 C 6.452078 3.634992 2.356471 2.656071 3.706264 28 C 7.620691 4.080404 1.360117 4.039330 4.721670 29 C 7.878576 3.624755 2.360591 4.961670 5.198338 30 C 6.964560 2.347947 3.618644 4.814343 4.752147 31 C 5.644230 1.367910 4.073001 3.702454 3.716394 32 H 8.009427 6.968088 6.992589 4.926341 3.137368 33 H 6.781174 3.421488 5.097627 4.324317 2.139849 34 H 4.133128 4.824804 5.734934 0.975572 3.315717 35 H 2.836544 2.326339 6.276138 3.369403 4.121745 36 H 2.453679 7.305134 10.641213 6.065593 6.871278 37 H 4.439179 8.833295 11.401721 6.611835 7.387605 38 H 6.782690 10.913826 12.714128 8.023972 8.929460 39 H 7.139215 9.839173 9.781202 5.860090 7.652526 40 H 4.949077 7.454595 7.998530 3.692608 5.781878 41 H 6.590164 4.525753 2.588630 2.255758 3.823067 42 H 8.911153 4.509070 2.602775 6.003246 6.165651 43 H 7.407104 2.555067 4.515975 5.783524 5.476947 44 H 4.112491 2.368760 6.210779 3.375631 2.075915 45 H 3.486491 3.893096 6.790556 2.721789 2.046627 46 H 4.243034 4.656537 5.504610 2.705246 5.279371 47 H 3.490684 4.367588 6.612654 3.991437 6.001743 48 H 4.633063 3.439352 4.929323 3.411155 5.309990 6 7 8 9 10 6 N 0.000000 7 N 2.260117 0.000000 8 N 4.577493 6.545621 0.000000 9 N 9.407240 11.516950 7.644059 0.000000 10 C 1.321685 1.361874 5.873450 10.223757 0.000000 11 C 2.208792 1.323541 5.759582 11.539710 2.098003 12 C 2.453693 3.617378 3.434241 10.155876 3.495573 13 C 3.374626 4.468076 3.013383 10.079713 4.372012 14 C 4.679808 5.946594 2.487944 10.073436 5.802221 15 C 5.858904 7.023236 3.185057 10.380196 6.911773 16 C 4.782057 6.483379 1.302869 8.904299 6.055119 17 C 6.079088 8.078957 2.309442 7.762023 7.394083 18 C 5.354719 7.466600 1.384234 6.866690 6.663195 19 C 8.471916 10.631521 6.504438 1.156535 9.366994 20 C 5.787704 8.013814 2.471949 5.393416 7.019426 21 C 6.678046 8.929656 3.744101 4.828893 7.866495 22 C 7.431000 9.686481 4.891360 3.506090 8.519466 23 C 7.405200 9.619527 5.107412 2.585395 8.410431 24 C 6.609563 8.772830 4.266406 3.507163 7.619040 25 C 5.755946 7.935406 2.883659 4.831077 6.887532 26 C 4.107369 4.439822 4.469237 11.413519 4.749619 27 C 4.500868 4.584092 5.218269 11.567211 4.908220 28 C 5.579841 5.165610 6.562418 12.875199 5.754423 29 C 6.263278 5.605966 7.248693 13.978198 6.409429 30 C 5.987497 5.483007 6.735112 13.862559 6.287670 31 C 4.975692 4.916842 5.414934 12.648653 5.503942 32 H 2.101337 2.154384 6.506207 9.978395 1.079504 33 H 3.237931 2.146078 6.237525 12.460022 3.154112 34 H 3.390800 5.140413 1.954692 8.211149 4.532163 35 H 5.119613 6.149591 3.324120 10.963657 6.179383 36 H 6.928819 8.949878 3.351968 7.718400 8.226131 37 H 7.005902 9.216005 4.084682 5.628789 8.213637 38 H 8.241467 10.483852 5.846668 3.490344 9.297795 39 H 6.895559 8.950350 4.902975 3.492536 7.796108 40 H 5.365776 7.432639 2.539669 5.640568 6.474958 41 H 4.305356 4.664753 4.960129 10.756300 4.732060 42 H 7.207970 6.332947 8.317888 14.973800 7.233739 43 H 6.772296 6.136635 7.497201 14.779780 7.039469 44 H 3.259383 3.964264 4.122710 11.071735 4.122285 45 H 2.519937 4.190017 2.825312 9.326081 3.752627 46 H 5.814330 7.108256 3.013004 9.660816 6.856675 47 H 6.742311 7.994075 3.473671 10.549120 7.855312 48 H 6.198699 7.030879 4.193538 11.346538 7.112955 11 12 13 14 15 11 C 0.000000 12 C 2.538517 0.000000 13 C 3.415262 1.562295 0.000000 14 C 4.823967 2.552802 1.575470 0.000000 15 C 5.943923 3.942758 2.589287 1.542402 0.000000 16 C 5.491103 2.989061 2.541908 1.510710 2.495209 17 C 7.251097 4.809641 4.844660 3.930937 4.699742 18 C 6.759454 4.440048 4.312335 3.687390 4.368777 19 C 10.572644 9.080711 9.000143 8.948039 9.285629 20 C 7.513274 5.443623 5.335773 4.953096 5.498768 21 C 8.499315 6.485812 6.581339 6.168949 6.791804 22 C 9.404895 7.578554 7.654563 7.368889 7.907335 23 C 9.438752 7.785950 7.698380 7.571133 7.957813 24 C 8.560696 6.943534 6.667376 6.623428 6.893232 25 C 7.560020 5.734804 5.407229 5.259525 5.583291 26 C 3.345967 2.540298 1.533026 2.557410 3.016739 27 C 3.786823 3.608867 2.544146 3.644593 3.696703 28 C 4.451802 4.751522 3.816372 4.788243 4.674119 29 C 4.753958 5.124560 4.369335 5.151493 5.102918 30 C 4.403169 4.435591 3.865118 4.447789 4.631231 31 C 3.700571 3.148242 2.576802 3.151990 3.614678 32 H 3.140210 4.480856 5.305756 6.715823 7.784194 33 H 1.078640 2.876707 3.599627 4.883585 5.933397 34 H 4.470434 2.704621 1.945481 2.487483 3.100136 35 H 4.915212 2.730348 2.170984 1.090916 2.152602 36 H 8.155679 5.757470 5.898244 4.963792 5.697982 37 H 8.718206 6.627226 6.868339 6.336772 7.071774 38 H 10.233586 8.433548 8.611841 8.297108 8.883335 39 H 8.827167 7.404168 7.008736 7.095960 7.230822 40 H 7.017570 5.251519 4.696378 4.639065 4.816050 41 H 4.080582 3.844839 2.736496 3.885753 3.866213 42 H 5.585546 6.171619 5.451180 6.199907 6.061830 43 H 5.039794 5.116784 4.712988 5.120666 5.333043 44 H 2.737759 1.089257 2.194485 2.808130 4.228080 45 H 3.311307 1.088480 2.179348 2.738135 4.200340 46 H 6.169470 4.278166 2.834306 2.183488 1.090868 47 H 6.878807 4.722038 3.533028 2.172568 1.091775 48 H 5.919539 4.259598 2.851792 2.182438 1.091084 16 17 18 19 20 16 C 0.000000 17 C 2.443172 0.000000 18 C 2.237365 1.370993 0.000000 19 C 7.756988 6.619348 5.710168 0.000000 20 C 3.607006 2.538692 1.473368 4.236885 0.000000 21 C 4.736239 3.031835 2.507571 3.720763 1.404721 22 C 5.993591 4.410658 3.780887 2.454419 2.428351 23 C 6.344439 5.215637 4.281320 1.428861 2.808025 24 C 5.557935 4.951335 3.773036 2.454357 2.428308 25 C 4.172818 3.770770 2.494423 3.722093 1.403820 26 C 3.892386 6.283535 5.801474 10.362325 6.816608 27 C 4.896615 7.269937 6.590262 10.581208 7.411012 28 C 6.148457 8.560634 7.938899 11.909957 8.785583 29 C 6.611762 9.035018 8.599700 12.973693 9.597826 30 C 5.910284 8.269701 8.018877 12.806752 9.155561 31 C 4.571756 6.910285 6.671040 11.572259 7.832906 32 H 6.847737 7.996640 7.185389 9.210361 7.340082 33 H 5.761299 7.664480 7.297032 11.463938 8.193231 34 H 2.448223 4.212564 3.205505 7.154334 3.822475 35 H 2.116936 4.265192 4.338232 9.824391 5.713370 36 H 3.499199 1.078073 2.213822 6.615481 2.943059 37 H 4.844912 2.744363 2.733367 4.582358 2.163216 38 H 6.878491 5.069712 4.651170 2.677148 3.408754 39 H 6.196176 5.888262 4.639780 2.677347 3.408717 40 H 3.797312 4.045658 2.697354 4.591491 2.152748 41 H 4.911856 7.164669 6.308915 9.813183 6.942259 42 H 7.673483 10.099568 9.672499 13.985259 10.663510 43 H 6.557248 8.834629 8.724095 13.705724 9.936224 44 H 3.382521 5.137655 5.040082 9.979110 6.185613 45 H 2.574632 3.949508 3.595711 8.238580 4.563444 46 H 2.786283 4.831171 4.219215 8.603478 5.113412 47 H 2.698754 4.506120 4.409643 9.446237 5.593482 48 H 3.448754 5.730642 5.424704 10.267603 6.547862 21 22 23 24 25 21 C 0.000000 22 C 1.385886 0.000000 23 C 2.414592 1.403852 0.000000 24 C 2.789583 2.426821 1.402447 0.000000 25 C 2.415058 2.790251 2.415019 1.387362 0.000000 26 C 8.092667 9.139209 9.100107 7.989334 6.773717 27 C 8.744913 9.656944 9.418063 8.195454 7.106541 28 C 10.124380 11.035958 10.770909 9.524766 8.460197 29 C 10.903474 11.914164 11.772469 10.577523 9.431714 30 C 10.397780 11.509333 11.530126 10.427924 9.192000 31 C 9.048598 10.184325 10.267522 9.218311 7.950696 32 H 8.090152 8.584665 8.387963 7.659914 7.108025 33 H 9.213832 10.200066 10.281485 9.378426 8.300072 34 H 5.151823 6.049462 5.901728 4.784618 3.591886 35 H 6.818034 8.090373 8.423801 7.564120 6.186422 36 H 2.934313 4.256413 5.283823 5.295085 4.297884 37 H 1.082795 2.130016 3.389043 3.872164 3.402471 38 H 2.145202 1.082704 2.158621 3.408085 3.872932 39 H 3.872402 3.408314 2.157261 1.082822 2.146517 40 H 3.396259 3.871881 3.394036 2.139659 1.081636 41 H 8.291222 9.088823 8.720654 7.449061 6.461759 42 H 11.976736 12.975818 12.804101 11.587918 10.464386 43 H 11.134612 12.298342 12.400258 11.341547 10.072499 44 H 7.151665 8.324027 8.653318 7.877047 6.628484 45 H 5.504101 6.615398 6.927192 6.207586 5.009142 46 H 6.471448 7.458431 7.338910 6.179114 4.949820 47 H 6.793015 7.948055 8.104210 7.136408 5.825582 48 H 7.855305 8.958758 8.961744 7.846908 6.564329 26 27 28 29 30 26 C 0.000000 27 C 1.398709 0.000000 28 C 2.409196 1.384322 0.000000 29 C 2.836392 2.433063 1.384184 0.000000 30 C 2.450318 2.788083 2.377208 1.392345 0.000000 31 C 1.396167 2.376833 2.712927 2.394984 1.384406 32 H 5.728614 5.756962 6.577958 7.316195 7.294162 33 H 3.163952 3.693594 4.107854 4.108675 3.626092 34 H 3.209762 3.611344 4.992960 5.888919 5.654056 35 H 2.791842 4.074266 5.033799 5.103484 4.148498 36 H 7.332831 8.342448 9.628271 10.072016 9.261608 37 H 8.394690 9.188223 10.556599 11.224794 10.595309 38 H 10.114841 10.677923 12.060169 12.910565 12.460329 39 H 8.210849 8.233311 9.507351 10.649593 10.641037 40 H 5.957342 6.175028 7.504073 8.521578 8.372295 41 H 2.150176 1.080257 2.143201 3.403532 3.868162 42 H 3.918337 3.408014 2.148741 1.082131 2.164334 43 H 3.415531 3.870073 3.373567 2.162731 1.082504 44 H 2.778291 4.031753 4.978412 5.053279 4.118772 45 H 3.478082 4.500744 5.729000 6.170723 5.471877 46 H 3.353371 3.693536 4.752217 5.443511 5.217687 47 H 4.021620 4.758494 5.656872 5.964464 5.393649 48 H 2.682969 3.232252 3.952322 4.240620 3.829820 31 32 33 34 35 31 C 0.000000 32 H 6.546518 0.000000 33 H 3.114932 4.166676 0.000000 34 H 4.457874 5.180479 5.020328 0.000000 35 H 2.875349 7.162432 4.780383 3.488628 0.000000 36 H 7.903626 8.776778 8.577273 5.252773 5.203721 37 H 9.221475 8.492873 9.376372 5.677079 6.833003 38 H 11.118508 9.315903 11.037019 7.069007 8.956013 39 H 9.508950 7.762527 9.663080 5.068865 8.100032 40 H 7.190852 6.766211 7.712846 2.812923 5.649612 41 H 3.365681 5.445611 4.252574 3.166447 4.550751 42 H 3.387545 8.097726 4.876690 6.939071 6.109807 43 H 2.136214 8.063541 4.127496 6.577501 4.619809 44 H 2.868000 5.153963 2.717468 3.675683 2.539548 45 H 4.143259 4.599057 3.809210 2.590103 3.014757 46 H 4.252254 7.629638 6.304317 2.698925 3.065764 47 H 4.419993 8.726260 6.837227 3.910467 2.497970 48 H 3.048587 8.029771 5.745929 3.770571 2.478545 36 37 38 39 40 36 H 0.000000 37 H 2.312492 0.000000 38 H 4.711902 2.451265 0.000000 39 H 6.307380 4.954957 4.303353 0.000000 40 H 4.773297 4.299982 4.954567 2.466283 0.000000 41 H 8.238683 8.843432 10.130497 7.387402 5.488215 42 H 11.133005 12.305001 13.978062 11.617929 9.533409 43 H 9.777855 11.250997 13.219488 11.605464 9.292481 44 H 6.016983 7.153354 9.126657 8.396789 6.189812 45 H 4.845484 5.596109 7.428097 6.778637 4.696575 46 H 5.841785 6.908209 8.480881 6.400953 4.075551 47 H 5.397294 6.981650 8.874319 7.550778 5.174108 48 H 6.725195 8.136513 9.945012 8.109115 5.732149 41 42 43 44 45 41 H 0.000000 42 H 4.286911 0.000000 43 H 4.950276 2.520544 0.000000 44 H 4.508393 6.054130 4.598786 0.000000 45 H 4.569864 7.229141 6.127932 1.765826 0.000000 46 H 3.558507 6.390625 6.040876 4.795741 4.456508 47 H 4.946785 6.873480 5.959367 4.891066 4.837040 48 H 3.615062 5.132853 4.510828 4.416865 4.753740 46 47 48 46 H 0.000000 47 H 1.770688 0.000000 48 H 1.772197 1.767237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258300 0.0705999 0.0648934 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8957130096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.003377 0.000052 0.000383 Rot= 1.000000 0.000011 -0.000029 0.000088 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2458 2240. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1381 18. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82268823 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000075241 0.000001912 0.000028793 2 9 0.000009081 -0.000011647 -0.000008390 3 9 0.000008378 -0.000003351 0.000008097 4 8 0.000037688 -0.000030453 -0.000010206 5 7 0.000060798 0.000105249 -0.000010015 6 7 0.000009881 -0.000033934 0.000052579 7 7 0.000018724 0.000079967 -0.000075903 8 7 -0.000051595 0.000015003 -0.000003286 9 7 0.000102745 -0.000021477 0.000070673 10 6 -0.000102702 -0.000087548 0.000023322 11 6 0.000063571 -0.000001585 -0.000025756 12 6 -0.000052488 -0.000050444 0.000011301 13 6 0.000056911 0.000044522 -0.000051444 14 6 -0.000166587 -0.000019463 -0.000026635 15 6 0.000041901 0.000000361 -0.000010222 16 6 0.000159144 -0.000015184 -0.000015070 17 6 0.000009096 0.000025486 -0.000056464 18 6 0.000007704 -0.000017625 0.000025593 19 6 -0.000152724 0.000013107 -0.000097794 20 6 -0.000023326 0.000010984 -0.000013378 21 6 -0.000025497 -0.000000453 0.000007726 22 6 0.000019637 -0.000009488 0.000068093 23 6 0.000024061 0.000013808 0.000007268 24 6 0.000068051 -0.000031193 -0.000006853 25 6 0.000013918 0.000012561 -0.000005365 26 6 -0.000057143 0.000030071 0.000018131 27 6 -0.000036682 0.000041174 -0.000002783 28 6 0.000068410 -0.000025960 0.000003048 29 6 -0.000076894 0.000015715 0.000030289 30 6 0.000020584 -0.000000265 -0.000044146 31 6 0.000027571 -0.000023042 0.000071138 32 1 -0.000009192 -0.000000288 -0.000010396 33 1 -0.000019953 -0.000005991 0.000032661 34 1 0.000015509 -0.000001946 0.000043291 35 1 0.000005114 -0.000016560 0.000018386 36 1 0.000008069 0.000013636 -0.000001712 37 1 0.000007109 -0.000024285 -0.000005104 38 1 -0.000004632 0.000004173 -0.000016774 39 1 -0.000014577 0.000007654 -0.000003808 40 1 -0.000001817 -0.000002403 0.000007871 41 1 0.000014466 -0.000016655 -0.000014646 42 1 -0.000004055 0.000007329 -0.000010661 43 1 0.000013460 0.000000166 -0.000004267 44 1 0.000014749 -0.000009977 0.000015858 45 1 0.000003032 0.000010824 -0.000021781 46 1 -0.000016259 -0.000012307 -0.000008579 47 1 -0.000006645 0.000010998 0.000000351 48 1 -0.000011352 0.000008825 0.000016967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166587 RMS 0.000041047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120223 RMS 0.000022311 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= -9.79D-07 DEPred=-1.10D-06 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 6.1177D-01 3.7718D-02 Trust test= 8.92D-01 RLast= 1.26D-02 DXMaxT set to 3.64D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00108 0.00232 0.00289 0.00647 0.00832 Eigenvalues --- 0.00946 0.01036 0.01256 0.01548 0.01576 Eigenvalues --- 0.01756 0.01766 0.01919 0.02044 0.02056 Eigenvalues --- 0.02072 0.02118 0.02121 0.02145 0.02155 Eigenvalues --- 0.02158 0.02160 0.02188 0.02194 0.02200 Eigenvalues --- 0.02227 0.02231 0.02248 0.02258 0.02283 Eigenvalues --- 0.02291 0.02330 0.02450 0.02478 0.02518 Eigenvalues --- 0.02743 0.04246 0.04371 0.04876 0.05141 Eigenvalues --- 0.05396 0.05462 0.05588 0.05750 0.06001 Eigenvalues --- 0.06851 0.07960 0.08674 0.09710 0.12855 Eigenvalues --- 0.15669 0.15916 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16028 0.16118 0.16341 0.17588 Eigenvalues --- 0.18238 0.19262 0.20799 0.22041 0.22147 Eigenvalues --- 0.22448 0.22900 0.23131 0.23611 0.23850 Eigenvalues --- 0.24187 0.24373 0.24650 0.24984 0.24998 Eigenvalues --- 0.25002 0.25017 0.25302 0.25499 0.25780 Eigenvalues --- 0.26525 0.27024 0.28316 0.28804 0.29459 Eigenvalues --- 0.30078 0.32179 0.34020 0.34581 0.34737 Eigenvalues --- 0.34761 0.34810 0.35008 0.35068 0.35449 Eigenvalues --- 0.35603 0.35645 0.35675 0.35707 0.35749 Eigenvalues --- 0.35780 0.35937 0.36131 0.36236 0.36611 Eigenvalues --- 0.37522 0.38381 0.41025 0.41481 0.42165 Eigenvalues --- 0.42366 0.42861 0.43540 0.45196 0.45605 Eigenvalues --- 0.46302 0.46410 0.46471 0.46798 0.47134 Eigenvalues --- 0.47876 0.48188 0.48540 0.49250 0.50697 Eigenvalues --- 0.51327 0.51519 0.53290 0.54192 0.59045 Eigenvalues --- 0.64082 0.64529 1.30776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.50611294D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60232 -0.23250 -0.12748 -0.19121 -0.01067 RFO-DIIS coefs: -0.09165 0.01786 0.01392 0.03308 -0.01365 Iteration 1 RMS(Cart)= 0.00459610 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30636 0.00005 -0.00024 0.00013 -0.00010 3.30625 R2 3.26010 -0.00002 -0.00008 -0.00002 -0.00010 3.26000 R3 2.58498 -0.00002 0.00005 -0.00002 0.00003 2.58500 R4 2.57025 0.00000 -0.00004 -0.00000 -0.00004 2.57020 R5 2.67663 0.00007 -0.00008 0.00013 0.00005 2.67669 R6 1.84356 0.00004 -0.00014 0.00011 -0.00003 1.84353 R7 2.57069 -0.00003 0.00004 -0.00011 -0.00008 2.57061 R8 2.54979 0.00001 0.00001 0.00006 0.00008 2.54986 R9 2.75092 0.00005 -0.00001 0.00006 0.00005 2.75097 R10 2.49762 -0.00004 0.00005 -0.00007 -0.00002 2.49761 R11 2.57357 0.00007 -0.00003 0.00011 0.00008 2.57365 R12 2.50113 -0.00003 0.00006 -0.00012 -0.00006 2.50107 R13 2.46207 -0.00002 0.00009 -0.00002 0.00008 2.46214 R14 2.61582 0.00001 -0.00000 0.00002 0.00001 2.61584 R15 2.18553 0.00012 0.00001 0.00006 0.00007 2.18560 R16 2.03997 -0.00001 0.00003 -0.00005 -0.00002 2.03994 R17 2.03833 -0.00001 -0.00000 -0.00003 -0.00003 2.03831 R18 2.95231 -0.00000 0.00007 -0.00006 0.00002 2.95232 R19 2.05840 -0.00002 -0.00007 -0.00000 -0.00007 2.05832 R20 2.05693 -0.00002 0.00000 -0.00004 -0.00004 2.05689 R21 2.97721 0.00008 -0.00007 0.00038 0.00031 2.97752 R22 2.89700 -0.00004 0.00028 -0.00023 0.00005 2.89705 R23 2.91472 -0.00000 -0.00004 0.00001 -0.00004 2.91468 R24 2.85483 -0.00001 -0.00009 0.00003 -0.00006 2.85477 R25 2.06153 -0.00002 -0.00006 -0.00002 -0.00008 2.06145 R26 2.06144 -0.00001 -0.00000 -0.00002 -0.00002 2.06142 R27 2.06316 -0.00000 -0.00005 0.00002 -0.00003 2.06313 R28 2.06185 -0.00001 0.00003 -0.00005 -0.00002 2.06183 R29 2.59080 -0.00000 0.00009 -0.00002 0.00006 2.59087 R30 2.03726 -0.00001 0.00000 -0.00003 -0.00002 2.03724 R31 2.78426 0.00003 0.00002 0.00007 0.00009 2.78435 R32 2.70016 -0.00005 -0.00009 -0.00005 -0.00014 2.70002 R33 2.65454 0.00003 0.00013 0.00001 0.00014 2.65467 R34 2.65284 0.00003 0.00013 -0.00000 0.00013 2.65297 R35 2.61894 0.00003 -0.00014 0.00008 -0.00006 2.61889 R36 2.04619 -0.00002 -0.00004 -0.00003 -0.00007 2.04612 R37 2.65290 0.00001 0.00015 -0.00004 0.00011 2.65301 R38 2.04601 -0.00002 0.00002 -0.00004 -0.00002 2.04600 R39 2.65024 0.00001 0.00003 -0.00000 0.00002 2.65026 R40 2.62173 0.00002 -0.00006 0.00007 0.00001 2.62174 R41 2.04624 -0.00001 0.00004 -0.00005 -0.00000 2.04623 R42 2.04400 -0.00001 -0.00003 -0.00001 -0.00005 2.04395 R43 2.64318 0.00001 -0.00001 -0.00000 -0.00001 2.64317 R44 2.63837 -0.00006 0.00007 -0.00013 -0.00006 2.63831 R45 2.61599 -0.00001 0.00007 -0.00004 0.00003 2.61602 R46 2.04139 0.00001 -0.00003 0.00004 0.00002 2.04141 R47 2.61573 0.00004 -0.00000 0.00007 0.00006 2.61579 R48 2.63115 -0.00004 -0.00003 -0.00003 -0.00007 2.63108 R49 2.04493 0.00001 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2.09238 -0.00001 -0.00004 -0.00001 -0.00005 2.09232 A55 2.09765 -0.00000 -0.00008 0.00001 -0.00007 2.09759 A56 2.09312 0.00002 0.00012 -0.00000 0.00012 2.09324 A57 2.09607 -0.00002 -0.00005 -0.00002 -0.00007 2.09600 A58 2.09770 -0.00001 -0.00004 0.00002 -0.00002 2.09768 A59 2.08941 0.00002 0.00009 0.00000 0.00009 2.08950 A60 2.09291 -0.00002 -0.00007 -0.00002 -0.00009 2.09282 A61 2.09280 0.00002 0.00012 0.00001 0.00013 2.09294 A62 2.09747 0.00000 -0.00005 0.00001 -0.00005 2.09742 A63 2.11036 0.00001 0.00002 0.00006 0.00008 2.11044 A64 2.08501 -0.00001 0.00008 -0.00006 0.00002 2.08503 A65 2.08779 -0.00001 -0.00010 0.00000 -0.00010 2.08769 A66 2.10029 -0.00000 0.00014 -0.00007 0.00007 2.10036 A67 2.14927 -0.00000 -0.00004 0.00002 -0.00003 2.14924 A68 2.03359 0.00000 -0.00009 0.00005 -0.00004 2.03355 A69 2.09297 0.00002 0.00001 0.00006 0.00007 2.09304 A70 2.09018 0.00001 -0.00005 0.00007 0.00001 2.09019 A71 2.10004 -0.00003 0.00004 -0.00012 -0.00009 2.09995 A72 2.06516 0.00000 0.00001 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-0.00034 -0.00027 3.09431 D43 -1.04164 -0.00000 -0.00028 -0.00001 -0.00028 -1.04192 D44 1.01285 -0.00001 -0.00007 -0.00023 -0.00030 1.01255 D45 0.97521 -0.00000 -0.00004 0.00003 -0.00000 0.97521 D46 3.12218 0.00001 -0.00039 0.00037 -0.00002 3.12216 D47 -1.10651 0.00000 -0.00018 0.00014 -0.00004 -1.10655 D48 -0.01475 0.00000 -0.00074 0.00002 -0.00072 -0.01547 D49 3.13681 0.00000 -0.00129 0.00050 -0.00079 3.13602 D50 2.06639 -0.00001 -0.00049 -0.00019 -0.00068 2.06571 D51 -1.06523 -0.00000 -0.00105 0.00029 -0.00076 -1.06599 D52 -2.11203 -0.00001 -0.00037 -0.00045 -0.00082 -2.11285 D53 1.03954 -0.00001 -0.00092 0.00003 -0.00089 1.03865 D54 1.03230 -0.00000 0.00019 0.00033 0.00052 1.03282 D55 3.12490 0.00000 0.00010 0.00042 0.00052 3.12543 D56 -1.07380 -0.00002 0.00013 0.00019 0.00032 -1.07348 D57 -1.12703 0.00001 0.00087 -0.00010 0.00077 -1.12626 D58 0.96557 0.00001 0.00078 -0.00001 0.00078 0.96634 D59 3.05005 -0.00000 0.00081 -0.00025 0.00057 3.05062 D60 3.10569 0.00001 0.00054 0.00025 0.00079 3.10649 D61 -1.08489 0.00001 0.00046 0.00034 0.00080 -1.08409 D62 0.99959 -0.00001 0.00048 0.00011 0.00059 1.00018 D63 2.32252 0.00001 -0.00307 0.00116 -0.00191 2.32060 D64 -0.84354 0.00000 -0.00246 0.00025 -0.00221 -0.84576 D65 -1.78703 0.00001 -0.00359 0.00153 -0.00206 -1.78909 D66 1.33010 0.00001 -0.00298 0.00062 -0.00236 1.32774 D67 0.27014 0.00001 -0.00338 0.00127 -0.00211 0.26803 D68 -2.89592 0.00000 -0.00277 0.00036 -0.00241 -2.89833 D69 -0.01147 0.00000 0.00052 0.00029 0.00081 -0.01065 D70 -3.13665 0.00000 0.00037 0.00017 0.00054 -3.13610 D71 3.10815 0.00001 0.00060 0.00032 0.00092 3.10907 D72 -0.01703 0.00001 0.00046 0.00020 0.00065 -0.01638 D73 2.88167 0.00003 0.00593 0.00144 0.00737 2.88904 D74 -0.26314 0.00003 0.00585 0.00146 0.00732 -0.25582 D75 -0.27721 0.00003 0.00608 0.00157 0.00766 -0.26955 D76 2.86117 0.00003 0.00601 0.00159 0.00760 2.86877 D77 3.12852 0.00000 0.00015 0.00013 0.00028 3.12880 D78 -0.02890 0.00001 0.00059 0.00025 0.00084 -0.02806 D79 -0.00991 0.00000 0.00022 0.00011 0.00034 -0.00958 D80 3.11585 0.00001 0.00066 0.00023 0.00089 3.11675 D81 -3.13049 -0.00000 -0.00017 -0.00008 -0.00025 -3.13074 D82 0.00353 -0.00000 -0.00012 -0.00005 -0.00018 0.00336 D83 0.00797 -0.00000 -0.00024 -0.00006 -0.00030 0.00767 D84 -3.14119 -0.00000 -0.00020 -0.00003 -0.00023 -3.14142 D85 0.00536 -0.00000 -0.00005 -0.00012 -0.00017 0.00519 D86 3.13839 0.00000 0.00015 -0.00002 0.00013 3.13852 D87 -3.12064 -0.00001 -0.00048 -0.00024 -0.00072 -3.12136 D88 0.01239 -0.00000 -0.00029 -0.00014 -0.00043 0.01196 D89 3.14052 0.00000 0.00002 0.00005 0.00007 3.14060 D90 0.00129 0.00000 -0.00012 0.00007 -0.00004 0.00125 D91 0.00747 -0.00000 -0.00017 -0.00005 -0.00022 0.00725 D92 -3.13176 -0.00000 -0.00031 -0.00002 -0.00033 -3.13209 D93 3.14075 -0.00000 -0.00004 0.00000 -0.00004 3.14072 D94 0.00152 -0.00000 -0.00003 -0.00000 -0.00003 0.00148 D95 -0.00320 -0.00000 0.00010 -0.00002 0.00007 -0.00313 D96 3.14075 0.00000 0.00011 -0.00003 0.00008 3.14083 D97 -0.00151 0.00000 0.00009 0.00002 0.00010 -0.00141 D98 -3.13552 0.00000 0.00004 -0.00001 0.00003 -3.13550 D99 3.13772 0.00000 0.00007 0.00002 0.00010 3.13781 D100 0.00370 -0.00000 0.00003 -0.00001 0.00002 0.00373 D101 -3.13327 0.00000 -0.00033 0.00023 -0.00010 -3.13337 D102 0.00912 0.00001 -0.00032 0.00039 0.00007 0.00919 D103 -0.00101 -0.00000 0.00019 -0.00022 -0.00003 -0.00104 D104 3.14138 0.00000 0.00020 -0.00006 0.00014 3.14152 D105 -0.00684 -0.00001 0.00038 -0.00032 0.00006 -0.00678 D106 3.13410 0.00000 0.00031 -0.00014 0.00017 3.13428 D107 -3.13881 -0.00000 -0.00016 0.00014 -0.00001 -3.13882 D108 0.00213 0.00000 -0.00022 0.00032 0.00010 0.00223 D109 3.14119 -0.00000 -0.00006 0.00006 -0.00000 3.14119 D110 -0.00044 -0.00000 -0.00004 -0.00006 -0.00010 -0.00053 D111 -0.00120 -0.00000 -0.00007 -0.00011 -0.00018 -0.00138 D112 3.14035 -0.00001 -0.00005 -0.00022 -0.00027 3.14008 D113 -3.14078 0.00000 -0.00006 0.00013 0.00007 -3.14072 D114 0.00051 -0.00000 0.00003 -0.00007 -0.00004 0.00047 D115 0.00085 0.00000 -0.00009 0.00025 0.00016 0.00101 D116 -3.14105 0.00000 0.00001 0.00005 0.00006 -3.14099 D117 0.00022 -0.00000 0.00005 -0.00014 -0.00009 0.00013 D118 -3.14076 -0.00000 0.00011 -0.00022 -0.00011 -3.14086 D119 -3.14107 0.00000 -0.00004 0.00005 0.00001 -3.14105 D120 0.00114 -0.00000 0.00001 -0.00002 -0.00000 0.00114 D121 3.13919 0.00000 0.00004 0.00003 0.00007 3.13926 D122 -0.00176 -0.00000 0.00011 -0.00014 -0.00004 -0.00180 D123 -0.00301 0.00001 -0.00002 0.00010 0.00009 -0.00292 D124 3.13922 -0.00000 0.00005 -0.00007 -0.00002 3.13920 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.026750 0.001800 NO RMS Displacement 0.004596 0.001200 NO Predicted change in Energy=-6.909706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936153 8.062880 6.753332 2 9 0 -1.999288 10.799953 2.728365 3 9 0 2.423566 9.294643 -0.059437 4 8 0 1.114650 8.456318 4.485586 5 7 0 1.103328 11.294926 5.063405 6 7 0 2.106026 11.112573 5.964397 7 7 0 2.625052 12.788784 4.539764 8 7 0 -0.479672 7.370010 6.515576 9 7 0 3.722372 4.036985 11.961934 10 6 0 2.991259 12.026812 5.607523 11 6 0 1.435144 12.300719 4.227363 12 6 0 -0.100775 10.477594 5.099620 13 6 0 -0.038433 9.218686 4.176552 14 6 0 -1.338797 8.357398 4.399851 15 6 0 -1.389880 7.124590 3.474368 16 6 0 -1.451046 7.915738 5.840160 17 6 0 -2.152352 7.336438 8.107573 18 6 0 -0.848093 7.038311 7.808001 19 6 0 2.953480 4.545522 11.263470 20 6 0 0.132108 6.405711 8.707989 21 6 0 -0.094769 6.328653 10.092197 22 6 0 0.823512 5.719185 10.932378 23 6 0 2.003096 5.173812 10.401232 24 6 0 2.245214 5.250955 9.021987 25 6 0 1.317952 5.861392 8.189919 26 6 0 0.086090 9.641629 2.708264 27 6 0 1.209342 9.274448 1.960027 28 6 0 1.317418 9.669346 0.637619 29 6 0 0.352463 10.426113 -0.004427 30 6 0 -0.771663 10.800307 0.726902 31 6 0 -0.878712 10.406277 2.049731 32 1 0 3.924260 12.151766 6.135914 33 1 0 0.793801 12.642435 3.430281 34 1 0 0.940727 7.990800 5.325081 35 1 0 -2.197873 8.991764 4.177203 36 1 0 -2.695855 7.158921 9.021524 37 1 0 -0.989272 6.759877 10.523794 38 1 0 0.637201 5.669395 11.997760 39 1 0 3.154295 4.832009 8.609005 40 1 0 1.506851 5.913220 7.126193 41 1 0 1.988498 8.682571 2.417817 42 1 0 0.474679 10.713956 -1.040405 43 1 0 -1.561551 11.391477 0.281494 44 1 0 -0.950612 11.103960 4.831591 45 1 0 -0.221868 10.159858 6.133604 46 1 0 -0.526647 6.478427 3.639511 47 1 0 -2.295639 6.547979 3.671998 48 1 0 -1.402793 7.427885 2.426374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956778 0.000000 3 F 8.755435 5.440536 0.000000 4 O 4.659021 4.275167 4.803466 0.000000 5 N 5.442370 3.914542 5.655765 2.896843 0.000000 6 N 5.945303 5.236720 6.300180 3.197717 1.360309 7 N 7.626340 5.349872 5.779469 4.588519 2.195781 8 N 2.563376 5.330732 7.440685 2.800497 4.474333 9 N 9.363404 12.795856 13.184962 9.067883 10.350208 10 C 7.222178 5.890695 6.316760 4.186744 2.096664 11 C 6.591513 4.036659 5.328239 3.866370 1.349329 12 C 4.074921 3.054687 5.864088 2.437181 1.455750 13 C 4.046291 2.905615 4.900082 1.416442 2.530000 14 C 2.859574 3.032521 5.909234 2.456936 3.877286 15 C 3.744724 3.799498 5.633761 3.011433 5.112028 16 C 1.749594 4.278146 7.191609 2.951253 4.306633 17 C 1.725117 6.399628 9.564185 5.004620 5.961211 18 C 2.553833 6.424788 8.814270 4.111149 5.427672 19 C 8.209807 11.683143 12.289962 8.038367 9.349777 20 C 3.997639 7.720628 9.511280 4.795734 6.175004 21 C 4.714767 8.823023 10.871742 6.117495 7.168546 22 C 6.090354 10.054264 11.668936 7.009835 8.100125 23 C 6.786020 10.322084 11.250939 6.823419 8.171292 24 C 6.316667 9.403023 9.942609 5.668462 7.314633 25 C 5.000774 8.076016 9.003414 4.527368 6.272515 26 C 5.290462 2.385564 3.639280 2.371028 3.052025 27 C 6.452039 3.634943 2.356476 2.656455 3.704663 28 C 7.620732 4.080444 1.360093 4.039729 4.719739 29 C 7.878272 3.624726 2.360660 4.961979 5.196302 30 C 6.963934 2.347960 3.618680 4.814578 4.750316 31 C 5.643443 1.367924 4.073003 3.702597 3.714891 32 H 8.010335 6.966146 6.985528 4.926847 3.137212 33 H 6.776987 3.418884 5.103134 4.328994 2.139786 34 H 4.132227 4.824724 5.735141 0.975555 3.318458 35 H 2.836253 2.325535 6.276826 3.369660 4.121631 36 H 2.453483 7.303846 10.641129 6.064480 6.870738 37 H 4.438980 8.838045 11.405142 6.615463 7.400100 38 H 6.782452 10.917664 12.716505 8.026684 8.941429 39 H 7.139721 9.836549 9.777063 5.856480 7.651604 40 H 4.949783 7.450776 7.994227 3.687001 5.777602 41 H 6.590364 4.525724 2.588571 2.256207 3.821919 42 H 8.910910 4.509050 2.602865 6.003588 6.163540 43 H 7.406335 2.555131 4.515983 5.783736 5.475179 44 H 4.108970 2.369747 6.211349 3.375653 2.075783 45 H 3.485503 3.894174 6.789747 2.721083 2.046912 46 H 4.244066 4.655582 5.506091 2.705873 5.280432 47 H 3.492822 4.365496 6.613522 3.991711 6.001875 48 H 4.634326 3.437710 4.930016 3.411092 5.309293 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.582183 6.550286 0.000000 9 N 9.415252 11.527650 7.643890 0.000000 10 C 1.321676 1.361918 5.878581 10.234764 0.000000 11 C 2.208860 1.323511 5.763187 11.547480 2.097942 12 C 2.453774 3.617343 3.435924 10.158211 3.495528 13 C 3.373707 4.468968 3.013856 10.079973 4.371759 14 C 4.680341 5.947172 2.487835 10.073058 5.802796 15 C 5.858805 7.024089 3.183968 10.378208 6.912054 16 C 4.784135 6.484765 1.302910 8.904218 6.057154 17 C 6.081627 8.079661 2.309425 7.762402 7.396390 18 C 5.359599 7.470746 1.384240 6.866751 6.668423 19 C 8.480832 10.642719 6.504365 1.156571 9.378745 20 C 5.794669 8.020754 2.472008 5.393424 7.027403 21 C 6.690899 8.942049 3.744969 4.828894 7.880665 22 C 7.444079 9.700015 4.891999 3.506162 8.534598 23 C 7.413837 9.629717 5.107420 2.585359 8.421385 24 C 6.612624 8.778010 4.265852 3.506994 7.624131 25 C 5.757509 7.938571 2.882847 4.830921 6.890655 26 C 4.104414 4.439065 4.469448 11.413369 4.747084 27 C 4.496412 4.583649 5.218494 11.566524 4.904586 28 C 5.574887 5.164062 6.562535 12.874293 5.749725 29 C 6.258839 5.603262 7.248631 13.977519 6.404644 30 C 5.984142 5.479930 6.735053 13.862352 6.283658 31 C 4.973140 4.914566 5.414972 12.648701 5.500972 32 H 2.101265 2.154397 6.511831 9.991643 1.079491 33 H 3.237925 2.146125 6.240131 12.466732 3.154076 34 H 3.392950 5.145320 1.954531 8.210848 4.535840 35 H 5.120101 6.148936 3.324197 10.963630 6.179354 36 H 6.930761 8.949502 3.351985 7.719206 8.227698 37 H 7.022459 9.231450 4.086290 5.628675 8.231339 38 H 8.257548 10.500427 5.847550 3.490605 9.316301 39 H 6.894803 8.952603 4.902001 3.492407 7.797478 40 H 5.361162 7.430570 2.537984 5.640318 6.471927 41 H 4.300808 4.665709 4.960474 10.755369 4.729027 42 H 7.203293 6.329873 8.317788 14.972985 7.228534 43 H 6.769364 6.132941 7.497096 14.779753 7.035504 44 H 3.259810 3.963479 4.123102 11.073423 4.122144 45 H 2.520989 4.190051 2.827652 9.328239 3.753193 46 H 5.814754 7.110855 3.011458 9.658029 6.858083 47 H 6.742794 7.994615 3.472666 10.547255 7.855900 48 H 6.197285 7.030590 4.192502 11.344269 7.111788 11 12 13 14 15 11 C 0.000000 12 C 2.538437 0.000000 13 C 3.416569 1.562303 0.000000 14 C 4.824343 2.552960 1.575635 0.000000 15 C 5.944752 3.942825 2.589345 1.542382 0.000000 16 C 5.491745 2.989103 2.541799 1.510680 2.495321 17 C 7.250534 4.808702 4.844011 3.930832 4.700302 18 C 6.762180 4.441000 4.312425 3.687312 4.368221 19 C 10.580890 9.083557 9.000801 8.947810 9.283667 20 C 7.518313 5.445621 5.336275 4.953049 5.497638 21 C 8.508965 6.491501 6.584097 6.169783 6.790176 22 C 9.415302 7.584051 7.657065 7.369509 7.905453 23 C 9.446271 7.788676 7.699058 7.571000 7.956083 24 C 8.564100 6.943082 6.666046 6.622632 6.892060 25 C 7.561780 5.733416 5.405398 5.258610 5.582512 26 C 3.346397 2.540145 1.533055 2.557541 3.016768 27 C 3.788156 3.608464 2.544216 3.645097 3.697441 28 C 4.452443 4.751209 3.816474 4.788640 4.674654 29 C 4.753356 5.124389 4.369355 5.151466 5.102727 30 C 4.401644 4.435639 3.865130 4.447470 4.630513 31 C 3.699314 3.148348 2.576783 3.151610 3.613911 32 H 3.140135 4.480810 5.305185 6.716465 7.784369 33 H 1.078625 2.876368 3.601609 4.883603 5.934392 34 H 4.474912 2.705495 1.945656 2.487303 3.099546 35 H 4.914317 2.730634 2.171330 1.090873 2.152479 36 H 8.153970 5.755811 5.897311 4.963650 5.698920 37 H 8.730622 6.635700 6.872941 6.338526 7.070212 38 H 10.246475 8.440837 8.615408 8.298081 8.881152 39 H 8.828132 7.401615 7.005933 7.094591 7.229796 40 H 7.014878 5.246425 4.691950 4.637312 4.816045 41 H 4.083094 3.844377 2.736607 3.886526 3.867433 42 H 5.584773 6.171460 5.451215 6.199874 6.061625 43 H 5.037538 5.116970 4.713002 5.120168 5.332002 44 H 2.736632 1.089218 2.194403 2.807256 4.227339 45 H 3.311001 1.088459 2.179336 2.739031 4.201028 46 H 6.171976 4.278624 2.834746 2.183630 1.090858 47 H 6.879041 4.722013 3.533020 2.172399 1.091760 48 H 5.919626 4.259369 2.851591 2.182362 1.091076 16 17 18 19 20 16 C 0.000000 17 C 2.443068 0.000000 18 C 2.237371 1.371027 0.000000 19 C 7.756965 6.619549 5.710186 0.000000 20 C 3.607076 2.538801 1.473416 4.236854 0.000000 21 C 4.736892 3.031174 2.507721 3.720653 1.404793 22 C 5.994093 4.410306 3.781017 2.454358 2.428429 23 C 6.344496 5.215896 4.281411 1.428788 2.808067 24 C 5.557646 4.952169 3.773188 2.454287 2.428430 25 C 4.172416 3.771678 2.494544 3.721987 1.403889 26 C 3.892334 6.283078 5.801490 10.362615 6.816890 27 C 4.896855 7.269745 6.590307 10.581059 7.411145 28 C 6.148656 8.560490 7.938902 11.909618 8.785622 29 C 6.611643 9.034641 8.599568 12.973517 9.597831 30 C 5.909966 8.269159 8.018754 12.806962 9.155709 31 C 4.571401 6.909669 6.670968 11.572690 7.833179 32 H 6.850205 8.000002 7.191567 9.224380 7.349362 33 H 5.760947 7.662276 7.298387 11.470966 8.196875 34 H 2.447759 4.211603 3.204997 7.154410 3.822360 35 H 2.116839 4.264972 4.338270 9.824495 5.713537 36 H 3.499057 1.078060 2.213913 6.615978 2.943298 37 H 4.846202 2.742863 2.733676 4.582116 2.163348 38 H 6.879162 5.068944 4.651248 2.677203 3.408794 39 H 6.195568 5.889322 4.639880 2.677421 3.408805 40 H 3.796461 4.047027 2.697490 4.591339 2.152799 41 H 4.912324 7.164638 6.309035 9.812846 6.942372 42 H 7.673370 10.099229 9.672351 13.984970 10.663466 43 H 6.556809 8.834020 8.723955 13.706072 9.936406 44 H 3.381184 5.135217 5.039745 9.981188 6.186460 45 H 2.575473 3.949053 3.597196 8.241306 4.565783 46 H 2.786259 4.831427 4.218188 8.600707 5.111626 47 H 2.699080 4.507386 4.409347 9.444233 5.592441 48 H 3.448806 5.731163 5.424147 10.265447 6.546713 21 22 23 24 25 21 C 0.000000 22 C 1.385855 0.000000 23 C 2.414579 1.403911 0.000000 24 C 2.789677 2.426947 1.402458 0.000000 25 C 2.415114 2.790300 2.414973 1.387366 0.000000 26 C 8.095122 9.141412 9.100443 7.987674 6.771722 27 C 8.747034 9.658771 9.418025 8.193461 7.104386 28 C 10.126380 11.037654 10.770707 9.522637 8.458000 29 C 10.905550 11.915988 11.772382 10.575486 9.429536 30 C 10.400126 11.511478 11.530368 10.426182 9.189994 31 C 9.051125 10.186649 10.267964 9.216757 7.948788 32 H 8.106381 8.602256 8.400932 7.666146 7.112003 33 H 9.221417 10.208513 10.287705 9.381244 8.301291 34 H 5.153677 6.051096 5.901810 4.782839 3.589426 35 H 6.819265 8.091411 8.423980 7.563505 6.185640 36 H 2.932803 4.255602 5.284353 5.296649 4.299511 37 H 1.082759 2.129828 3.388936 3.872230 3.402577 38 H 2.145127 1.082695 2.158743 3.408228 3.872975 39 H 3.872495 3.408474 2.157351 1.082820 2.146490 40 H 3.396314 3.871905 3.393945 2.139581 1.081611 41 H 8.293193 9.090468 8.720465 7.446942 6.459555 42 H 11.978730 12.977556 12.803917 11.585806 10.462187 43 H 11.137035 12.300600 12.400612 11.339916 10.070580 44 H 7.156117 8.328440 8.655169 7.875937 6.626407 45 H 5.510422 6.621226 6.929918 6.206978 5.007623 46 H 6.468857 7.455555 7.336381 6.177455 4.948686 47 H 6.790500 7.945384 8.102471 7.136105 5.825895 48 H 7.853922 8.957020 8.959871 7.845323 6.563140 26 27 28 29 30 26 C 0.000000 27 C 1.398705 0.000000 28 C 2.409255 1.384337 0.000000 29 C 2.836381 2.433033 1.384217 0.000000 30 C 2.450320 2.788050 2.377247 1.392309 0.000000 31 C 1.396136 2.376774 2.712953 2.394942 1.384411 32 H 5.725479 5.752197 6.571855 7.310225 7.289413 33 H 3.166543 3.698332 4.112468 4.111457 3.626619 34 H 3.209887 3.611577 4.993167 5.889011 5.654100 35 H 2.792238 4.074910 5.034386 5.103684 4.148430 36 H 7.332143 8.342108 9.628004 10.071473 9.260829 37 H 8.399012 9.192120 10.560411 11.228756 10.599599 38 H 10.118157 10.680816 12.062965 12.913556 12.463683 39 H 8.207624 8.229643 9.503524 10.645914 10.637729 40 H 5.952957 6.170546 7.499731 8.517309 8.368164 41 H 2.150188 1.080266 2.143171 3.403500 3.868137 42 H 3.918342 3.408006 2.148762 1.082146 2.164301 43 H 3.415538 3.870030 3.373577 2.162667 1.082494 44 H 2.778791 4.032170 4.979104 5.054162 4.119794 45 H 3.477981 4.500118 5.728513 6.170589 5.472191 46 H 3.353881 3.694869 4.753304 5.443835 5.217467 47 H 4.021454 4.759136 5.657259 5.963931 5.392438 48 H 2.682704 3.232727 3.952637 4.240175 3.828806 31 32 33 34 35 31 C 0.000000 32 H 6.543100 0.000000 33 H 3.115063 4.166651 0.000000 34 H 4.457893 5.183874 5.024894 0.000000 35 H 2.875269 7.162588 4.778640 3.488605 0.000000 36 H 7.902736 8.779588 8.573717 5.251709 5.203340 37 H 9.225953 8.512858 9.386254 5.680377 6.835295 38 H 11.122020 9.337405 11.047602 7.071471 8.957505 39 H 9.505877 7.764527 9.664051 5.065768 8.098774 40 H 7.186720 6.763429 7.710418 2.807284 5.647916 41 H 3.365641 5.441207 4.258275 3.166789 4.551564 42 H 3.387517 8.091134 4.879334 6.939177 6.109984 43 H 2.136247 8.058932 4.126431 6.577520 4.619532 44 H 2.868916 5.153981 2.715428 3.675930 2.538751 45 H 4.143693 4.599791 3.808244 2.590396 3.016048 46 H 4.251983 7.630817 6.307325 2.698445 3.065774 47 H 4.418813 8.726996 6.837065 3.910049 2.497374 48 H 3.047514 8.028277 5.746684 3.769809 2.478562 36 37 38 39 40 36 H 0.000000 37 H 2.308349 0.000000 38 H 4.710194 2.450948 0.000000 39 H 6.309433 4.955022 4.303560 0.000000 40 H 4.775646 4.300134 4.954584 2.466135 0.000000 41 H 8.238545 8.847074 10.133141 7.383545 5.483621 42 H 11.132519 12.308882 13.980978 11.614162 9.529206 43 H 9.776979 11.255396 13.222996 11.602297 9.288504 44 H 6.013713 7.160567 9.132887 8.393837 6.184505 45 H 4.844204 5.605582 7.435764 6.775845 4.691230 46 H 5.842483 6.905548 8.477583 6.399680 4.075724 47 H 5.399153 6.978438 8.870838 7.551184 5.176226 48 H 6.726095 8.135443 9.943103 8.107438 5.731364 41 42 43 44 45 41 H 0.000000 42 H 4.286895 0.000000 43 H 4.950242 2.520452 0.000000 44 H 4.508636 6.055072 4.599924 0.000000 45 H 4.568935 7.229011 6.128526 1.765682 0.000000 46 H 3.560441 6.390928 6.040312 4.795452 4.457166 47 H 4.948059 6.872901 5.957675 4.889859 4.837944 48 H 3.615960 5.132418 4.509521 4.416228 4.754137 46 47 48 46 H 0.000000 47 H 1.770658 0.000000 48 H 1.772231 1.767198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258453 0.0705700 0.0648837 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8266734078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.006007 -0.000018 0.000834 Rot= 1.000000 0.000025 -0.000067 0.000150 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3539 3361. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3166 1490. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82268878 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000056396 0.000048831 0.000043164 2 9 0.000012908 0.000003177 -0.000011240 3 9 0.000008508 -0.000002103 0.000000906 4 8 0.000025441 -0.000003398 -0.000077607 5 7 -0.000021428 0.000104838 0.000004184 6 7 0.000029862 -0.000008739 0.000016449 7 7 0.000026034 0.000043563 -0.000048491 8 7 -0.000093988 0.000053505 0.000013949 9 7 0.000009895 -0.000055281 0.000026528 10 6 -0.000057976 -0.000059167 0.000042223 11 6 0.000047220 -0.000041699 -0.000004730 12 6 -0.000033787 -0.000081077 -0.000016316 13 6 0.000005490 0.000052744 -0.000051467 14 6 -0.000087892 -0.000021117 -0.000008756 15 6 0.000019477 0.000002799 0.000001219 16 6 0.000191837 -0.000087421 -0.000040819 17 6 -0.000008800 -0.000020781 -0.000068914 18 6 0.000024563 -0.000008597 0.000061665 19 6 0.000012856 0.000086026 -0.000026279 20 6 -0.000002859 0.000008610 -0.000011087 21 6 -0.000004083 -0.000005616 -0.000030105 22 6 0.000035882 -0.000021971 0.000007772 23 6 -0.000029515 -0.000027978 0.000010982 24 6 0.000018900 -0.000022495 0.000018319 25 6 -0.000024706 0.000034652 0.000013396 26 6 -0.000040937 -0.000002424 0.000024471 27 6 -0.000012541 0.000023462 -0.000005570 28 6 0.000022422 -0.000016970 0.000028088 29 6 -0.000024333 0.000012028 0.000000899 30 6 0.000017232 -0.000002329 -0.000027426 31 6 0.000000868 -0.000018667 0.000071563 32 1 0.000001080 0.000007619 -0.000008099 33 1 -0.000017321 0.000006286 0.000017922 34 1 -0.000006953 0.000005311 0.000046623 35 1 0.000015034 0.000016342 0.000007171 36 1 0.000009247 0.000005269 -0.000000154 37 1 -0.000002292 -0.000011779 -0.000006464 38 1 0.000007375 -0.000003446 -0.000012205 39 1 -0.000012250 0.000003224 0.000007320 40 1 -0.000003893 0.000002380 -0.000000244 41 1 0.000012480 -0.000012388 -0.000008746 42 1 -0.000005564 0.000004293 -0.000002425 43 1 0.000004616 0.000001037 -0.000002437 44 1 -0.000003547 0.000012400 -0.000002474 45 1 0.000020876 0.000002149 0.000002357 46 1 -0.000007235 -0.000003035 -0.000004693 47 1 -0.000014238 -0.000006629 -0.000001538 48 1 -0.000007569 0.000004561 0.000011113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191837 RMS 0.000034607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116489 RMS 0.000018719 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= -5.54D-07 DEPred=-6.91D-07 R= 8.01D-01 Trust test= 8.01D-01 RLast= 1.90D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00232 0.00285 0.00627 0.00834 Eigenvalues --- 0.00872 0.01024 0.01256 0.01542 0.01628 Eigenvalues --- 0.01761 0.01813 0.01928 0.02041 0.02055 Eigenvalues --- 0.02114 0.02119 0.02143 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02200 Eigenvalues --- 0.02228 0.02237 0.02252 0.02270 0.02284 Eigenvalues --- 0.02319 0.02416 0.02463 0.02498 0.02730 Eigenvalues --- 0.03397 0.04280 0.04564 0.05016 0.05111 Eigenvalues --- 0.05414 0.05465 0.05579 0.05776 0.06047 Eigenvalues --- 0.06849 0.08020 0.08662 0.09721 0.12847 Eigenvalues --- 0.15659 0.15841 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16025 0.16142 0.16584 0.17527 Eigenvalues --- 0.18231 0.19210 0.20771 0.22015 0.22048 Eigenvalues --- 0.22409 0.22901 0.22990 0.23603 0.23742 Eigenvalues --- 0.24266 0.24559 0.24672 0.24966 0.24998 Eigenvalues --- 0.25005 0.25014 0.25386 0.25745 0.26377 Eigenvalues --- 0.26540 0.27353 0.28311 0.28754 0.29475 Eigenvalues --- 0.30626 0.32120 0.33662 0.34588 0.34696 Eigenvalues --- 0.34749 0.34829 0.35043 0.35156 0.35444 Eigenvalues --- 0.35593 0.35646 0.35676 0.35718 0.35723 Eigenvalues --- 0.35780 0.35934 0.36139 0.36241 0.36517 Eigenvalues --- 0.37469 0.38083 0.41099 0.41464 0.42169 Eigenvalues --- 0.42389 0.42853 0.43550 0.45193 0.45859 Eigenvalues --- 0.46347 0.46405 0.46596 0.46831 0.47243 Eigenvalues --- 0.47788 0.48204 0.49222 0.49529 0.50977 Eigenvalues --- 0.51304 0.51744 0.53244 0.54322 0.59256 Eigenvalues --- 0.63649 0.64816 1.30333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.21400551D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30902 0.45531 -0.52967 -0.26719 -0.18251 RFO-DIIS coefs: 0.15541 0.02998 -0.00874 0.00363 0.03477 Iteration 1 RMS(Cart)= 0.00384880 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30625 0.00006 0.00001 0.00011 0.00012 3.30637 R2 3.26000 -0.00002 -0.00008 -0.00000 -0.00009 3.25991 R3 2.58500 -0.00002 0.00003 -0.00002 0.00001 2.58502 R4 2.57020 0.00001 -0.00017 0.00003 -0.00014 2.57007 R5 2.67669 0.00001 0.00001 -0.00004 -0.00004 2.67665 R6 1.84353 0.00004 -0.00015 0.00011 -0.00004 1.84349 R7 2.57061 0.00001 -0.00009 0.00005 -0.00003 2.57058 R8 2.54986 -0.00001 0.00015 -0.00006 0.00008 2.54995 R9 2.75097 0.00003 0.00002 0.00002 0.00004 2.75101 R10 2.49761 -0.00003 -0.00002 -0.00003 -0.00005 2.49755 R11 2.57365 0.00004 0.00008 0.00003 0.00011 2.57376 R12 2.50107 0.00000 -0.00013 0.00006 -0.00006 2.50101 R13 2.46214 -0.00005 0.00002 -0.00003 -0.00001 2.46213 R14 2.61584 0.00002 -0.00001 0.00005 0.00004 2.61587 R15 2.18560 0.00005 0.00006 0.00001 0.00007 2.18567 R16 2.03994 -0.00000 -0.00003 0.00002 -0.00002 2.03993 R17 2.03831 -0.00000 -0.00004 0.00002 -0.00002 2.03829 R18 2.95232 -0.00001 0.00008 -0.00005 0.00002 2.95235 R19 2.05832 0.00001 -0.00009 0.00005 -0.00004 2.05828 R20 2.05689 -0.00000 -0.00004 0.00001 -0.00004 2.05685 R21 2.97752 0.00003 0.00015 0.00016 0.00032 2.97783 R22 2.89705 -0.00007 0.00022 -0.00029 -0.00007 2.89698 R23 2.91468 -0.00000 -0.00004 0.00000 -0.00004 2.91464 R24 2.85477 0.00001 -0.00019 0.00018 -0.00001 2.85476 R25 2.06145 -0.00000 -0.00010 0.00004 -0.00006 2.06139 R26 2.06142 -0.00000 -0.00001 -0.00001 -0.00003 2.06140 R27 2.06313 0.00002 -0.00005 0.00005 0.00000 2.06313 R28 2.06183 -0.00001 -0.00000 -0.00002 -0.00002 2.06181 R29 2.59087 -0.00001 0.00008 -0.00005 0.00003 2.59090 R30 2.03724 -0.00001 -0.00001 -0.00001 -0.00002 2.03721 R31 2.78435 0.00001 0.00007 0.00000 0.00008 2.78443 R32 2.70002 0.00000 -0.00015 0.00005 -0.00010 2.69992 R33 2.65467 -0.00001 0.00015 -0.00007 0.00008 2.65476 R34 2.65297 -0.00002 0.00017 -0.00010 0.00007 2.65304 R35 2.61889 0.00003 -0.00008 0.00007 -0.00001 2.61887 R36 2.04612 -0.00000 -0.00006 0.00000 -0.00005 2.04606 R37 2.65301 -0.00003 0.00015 -0.00010 0.00005 2.65306 R38 2.04600 -0.00001 -0.00000 -0.00003 -0.00003 2.04597 R39 2.65026 -0.00001 0.00005 -0.00005 0.00000 2.65026 R40 2.62174 0.00003 -0.00003 0.00007 0.00003 2.62178 R41 2.04623 -0.00002 0.00002 -0.00004 -0.00002 2.04621 R42 2.04395 -0.00000 -0.00004 0.00001 -0.00004 2.04391 R43 2.64317 0.00001 0.00000 0.00000 0.00000 2.64317 R44 2.63831 -0.00004 -0.00002 -0.00008 -0.00010 2.63822 R45 2.61602 -0.00003 0.00006 -0.00005 0.00001 2.61602 R46 2.04141 0.00001 0.00000 0.00003 0.00003 2.04144 R47 2.61579 0.00002 0.00008 0.00001 0.00009 2.61588 R48 2.63108 -0.00001 -0.00010 0.00002 -0.00008 2.63100 R49 2.04496 0.00000 0.00003 -0.00000 0.00003 2.04499 R50 2.61616 0.00003 0.00000 0.00004 0.00005 2.61620 R51 2.04562 -0.00000 -0.00002 0.00000 -0.00002 2.04560 A1 1.55944 -0.00001 -0.00010 0.00005 -0.00005 1.55940 A2 1.87491 -0.00002 0.00037 -0.00027 0.00009 1.87500 A3 1.90609 0.00001 0.00009 -0.00007 0.00002 1.90611 A4 2.11525 -0.00005 -0.00002 -0.00003 -0.00005 2.11520 A5 2.26182 0.00004 -0.00008 0.00011 0.00003 2.26184 A6 1.79480 -0.00001 -0.00014 0.00011 -0.00003 1.79476 A7 1.79311 -0.00003 -0.00008 0.00002 -0.00005 1.79305 A8 1.96703 0.00004 -0.00018 0.00024 0.00005 1.96708 A9 2.00271 0.00003 0.00015 -0.00009 0.00005 2.00276 A10 2.12562 -0.00000 -0.00012 0.00012 -0.00000 2.12561 A11 2.15484 -0.00003 -0.00003 -0.00002 -0.00005 2.15478 A12 1.92807 0.00001 -0.00002 0.00003 0.00001 1.92808 A13 2.15053 -0.00002 -0.00015 -0.00007 -0.00022 2.15031 A14 2.20455 0.00001 0.00017 0.00004 0.00020 2.20475 A15 1.98746 0.00002 0.00004 -0.00001 0.00003 1.98749 A16 1.89269 -0.00000 0.00007 -0.00010 -0.00003 1.89266 A17 1.85412 -0.00002 0.00031 -0.00019 0.00012 1.85424 A18 1.92744 -0.00000 -0.00009 0.00003 -0.00006 1.92737 A19 1.90761 0.00000 -0.00011 0.00013 0.00002 1.90763 A20 1.89107 0.00001 -0.00023 0.00016 -0.00007 1.89100 A21 1.91483 0.00001 -0.00001 0.00012 0.00012 1.91494 A22 1.92487 0.00001 -0.00047 0.00043 -0.00004 1.92482 A23 1.86641 -0.00002 0.00042 -0.00040 0.00002 1.86643 A24 1.90055 -0.00002 -0.00004 0.00004 0.00000 1.90055 A25 1.92497 0.00001 -0.00007 -0.00009 -0.00015 1.92481 A26 1.93219 0.00002 0.00017 -0.00011 0.00006 1.93224 A27 1.95974 0.00001 -0.00016 0.00010 -0.00006 1.95968 A28 1.93505 0.00000 -0.00085 0.00070 -0.00015 1.93490 A29 1.87877 -0.00001 0.00067 -0.00051 0.00016 1.87893 A30 1.91340 -0.00000 0.00021 -0.00001 0.00020 1.91361 A31 1.89257 0.00000 0.00008 -0.00015 -0.00007 1.89250 A32 1.88188 -0.00000 0.00009 -0.00017 -0.00009 1.88180 A33 1.93522 0.00001 0.00018 0.00003 0.00021 1.93543 A34 1.91878 0.00000 -0.00019 0.00006 -0.00013 1.91865 A35 1.93323 -0.00001 -0.00004 -0.00008 -0.00012 1.93311 A36 1.89259 -0.00000 -0.00000 0.00001 0.00001 1.89260 A37 1.89593 0.00000 0.00007 0.00001 0.00008 1.89601 A38 1.88690 -0.00000 -0.00002 -0.00003 -0.00005 1.88685 A39 1.97959 -0.00002 0.00018 -0.00020 -0.00002 1.97957 A40 2.13661 -0.00010 0.00014 -0.00036 -0.00022 2.13639 A41 2.16675 0.00012 -0.00030 0.00054 0.00024 2.16699 A42 1.93078 0.00003 0.00005 0.00007 0.00012 1.93090 A43 2.10110 -0.00001 -0.00015 0.00002 -0.00013 2.10097 A44 2.25110 -0.00002 0.00010 -0.00007 0.00003 2.25113 A45 1.98788 -0.00003 0.00006 -0.00016 -0.00010 1.98778 A46 2.08992 0.00002 -0.00005 0.00009 0.00003 2.08996 A47 2.20527 0.00002 0.00000 0.00007 0.00007 2.20534 A48 2.11528 0.00002 0.00004 0.00005 0.00009 2.11537 A49 2.09785 0.00001 -0.00002 0.00005 0.00003 2.09788 A50 2.07005 -0.00002 -0.00002 -0.00010 -0.00011 2.06993 A51 2.11120 0.00001 0.00001 0.00005 0.00007 2.11127 A52 2.09942 -0.00001 0.00017 -0.00008 0.00009 2.09951 A53 2.07247 -0.00000 -0.00017 0.00002 -0.00015 2.07232 A54 2.09232 0.00001 -0.00008 0.00006 -0.00002 2.09230 A55 2.09759 0.00000 -0.00008 0.00004 -0.00003 2.09756 A56 2.09324 -0.00001 0.00015 -0.00010 0.00005 2.09330 A57 2.09600 0.00001 -0.00008 0.00004 -0.00004 2.09596 A58 2.09768 0.00001 -0.00007 0.00007 0.00001 2.09769 A59 2.08950 -0.00001 0.00015 -0.00012 0.00003 2.08953 A60 2.09282 0.00001 -0.00012 0.00007 -0.00005 2.09277 A61 2.09294 -0.00001 0.00016 -0.00008 0.00008 2.09301 A62 2.09742 0.00000 -0.00004 0.00002 -0.00003 2.09740 A63 2.11044 0.00001 0.00005 0.00004 0.00009 2.11053 A64 2.08503 -0.00001 0.00002 -0.00005 -0.00003 2.08499 A65 2.08769 -0.00000 -0.00007 0.00002 -0.00006 2.08764 A66 2.10036 -0.00003 0.00008 -0.00010 -0.00001 2.10035 A67 2.14924 0.00002 0.00001 0.00001 0.00002 2.14926 A68 2.03355 0.00001 -0.00009 0.00008 -0.00001 2.03354 A69 2.09304 0.00001 0.00011 -0.00001 0.00010 2.09315 A70 2.09019 0.00001 -0.00002 0.00004 0.00002 2.09021 A71 2.09995 -0.00002 -0.00009 -0.00004 -0.00013 2.09982 A72 2.06517 -0.00000 0.00006 -0.00000 0.00005 2.06522 A73 2.07129 0.00001 0.00009 0.00002 0.00011 2.07140 A74 2.14673 -0.00001 -0.00015 -0.00001 -0.00016 2.14657 A75 2.05571 -0.00000 0.00009 -0.00001 0.00008 2.05579 A76 2.10684 0.00001 -0.00009 0.00003 -0.00005 2.10678 A77 2.12064 -0.00001 -0.00000 -0.00002 -0.00002 2.12061 A78 2.08040 0.00001 -0.00003 0.00004 0.00001 2.08041 A79 2.11740 -0.00001 -0.00002 -0.00003 -0.00004 2.11735 A80 2.08538 0.00000 0.00005 -0.00001 0.00004 2.08542 A81 2.08255 0.00002 -0.00000 0.00003 0.00002 2.08258 A82 2.04370 0.00000 -0.00007 0.00006 -0.00001 2.04369 A83 2.15694 -0.00002 0.00007 -0.00009 -0.00001 2.15692 A84 3.14103 -0.00001 -0.00052 0.00031 -0.00021 3.14082 A85 3.14169 0.00007 0.00049 0.00058 0.00107 3.14276 D1 -0.00015 -0.00003 0.00009 -0.00055 -0.00046 -0.00061 D2 3.11910 -0.00002 0.00090 -0.00133 -0.00043 3.11868 D3 0.00606 0.00003 -0.00049 0.00081 0.00032 0.00638 D4 -3.11583 0.00000 -0.00049 0.00005 -0.00044 -3.11627 D5 1.30951 -0.00002 0.00055 -0.00086 -0.00031 1.30920 D6 -0.78391 -0.00000 0.00089 -0.00126 -0.00036 -0.78427 D7 -2.88596 -0.00002 0.00071 -0.00112 -0.00042 -2.88638 D8 -0.00404 0.00000 0.00002 -0.00003 -0.00002 -0.00406 D9 -3.13785 -0.00001 0.00062 -0.00058 0.00004 -3.13781 D10 0.00367 -0.00000 0.00009 -0.00006 0.00003 0.00370 D11 -3.12884 0.00001 0.00011 0.00011 0.00022 -3.12862 D12 3.13662 0.00001 -0.00058 0.00055 -0.00003 3.13659 D13 0.00411 0.00002 -0.00056 0.00072 0.00016 0.00427 D14 -1.62744 0.00001 0.00162 -0.00028 0.00134 -1.62610 D15 2.50251 -0.00000 0.00166 -0.00023 0.00143 2.50394 D16 0.47305 0.00000 0.00173 -0.00026 0.00147 0.47452 D17 1.52369 -0.00001 0.00237 -0.00096 0.00141 1.52510 D18 -0.62955 -0.00002 0.00240 -0.00090 0.00150 -0.62805 D19 -2.65900 -0.00001 0.00247 -0.00093 0.00153 -2.65747 D20 0.00325 -0.00001 -0.00012 0.00012 -0.00000 0.00324 D21 3.13772 -0.00000 0.00010 -0.00003 0.00006 3.13778 D22 -0.00115 0.00001 0.00017 -0.00015 0.00002 -0.00113 D23 -3.13548 -0.00000 -0.00005 0.00000 -0.00005 -3.13553 D24 -0.00156 -0.00000 -0.00015 0.00012 -0.00003 -0.00159 D25 3.13060 -0.00001 -0.00017 -0.00005 -0.00023 3.13037 D26 -0.00583 0.00002 0.00034 0.00013 0.00047 -0.00536 D27 -3.12464 0.00002 -0.00050 0.00095 0.00044 -3.12420 D28 0.01079 0.00000 -0.00074 0.00051 -0.00022 0.01056 D29 3.13740 -0.00000 -0.00041 0.00014 -0.00027 3.13713 D30 0.94788 -0.00002 0.00140 -0.00075 0.00065 0.94852 D31 3.05606 -0.00002 0.00079 -0.00012 0.00067 3.05673 D32 -1.10363 -0.00000 0.00093 -0.00029 0.00064 -1.10299 D33 3.08210 -0.00001 0.00145 -0.00087 0.00058 3.08268 D34 -1.09290 -0.00001 0.00085 -0.00025 0.00060 -1.09230 D35 1.03059 0.00001 0.00099 -0.00041 0.00058 1.03117 D36 -1.12229 -0.00000 0.00105 -0.00059 0.00046 -1.12183 D37 0.98589 -0.00000 0.00045 0.00004 0.00049 0.98638 D38 3.10938 0.00002 0.00058 -0.00012 0.00046 3.10985 D39 -1.08687 0.00000 -0.00003 -0.00009 -0.00012 -1.08699 D40 1.06008 0.00001 -0.00050 0.00049 -0.00001 1.06007 D41 3.11455 0.00000 -0.00047 0.00036 -0.00010 3.11445 D42 3.09431 0.00000 0.00029 -0.00054 -0.00024 3.09407 D43 -1.04192 0.00000 -0.00018 0.00004 -0.00013 -1.04206 D44 1.01255 -0.00000 -0.00015 -0.00008 -0.00023 1.01232 D45 0.97521 -0.00001 0.00030 -0.00039 -0.00009 0.97512 D46 3.12216 -0.00000 -0.00017 0.00019 0.00002 3.12218 D47 -1.10655 -0.00001 -0.00014 0.00007 -0.00007 -1.10662 D48 -0.01547 0.00000 -0.00041 0.00001 -0.00041 -0.01588 D49 3.13602 0.00001 -0.00059 0.00030 -0.00028 3.13574 D50 2.06571 0.00001 -0.00021 -0.00013 -0.00034 2.06536 D51 -1.06599 0.00001 -0.00038 0.00017 -0.00022 -1.06620 D52 -2.11285 -0.00001 -0.00020 -0.00021 -0.00040 -2.11325 D53 1.03865 0.00000 -0.00037 0.00009 -0.00028 1.03837 D54 1.03282 0.00000 0.00013 0.00025 0.00039 1.03321 D55 3.12543 0.00001 0.00012 0.00033 0.00045 3.12588 D56 -1.07348 -0.00000 -0.00005 0.00028 0.00023 -1.07326 D57 -1.12626 -0.00000 0.00119 -0.00071 0.00048 -1.12578 D58 0.96634 0.00000 0.00118 -0.00064 0.00054 0.96689 D59 3.05062 -0.00001 0.00101 -0.00069 0.00032 3.05094 D60 3.10649 -0.00000 0.00092 -0.00041 0.00051 3.10699 D61 -1.08409 0.00000 0.00091 -0.00034 0.00057 -1.08352 D62 1.00018 -0.00001 0.00074 -0.00039 0.00035 1.00052 D63 2.32060 -0.00000 -0.00108 0.00049 -0.00059 2.32002 D64 -0.84576 0.00001 -0.00017 -0.00039 -0.00055 -0.84631 D65 -1.78909 0.00001 -0.00173 0.00110 -0.00063 -1.78971 D66 1.32774 0.00002 -0.00082 0.00022 -0.00059 1.32715 D67 0.26803 0.00001 -0.00147 0.00082 -0.00065 0.26738 D68 -2.89833 0.00002 -0.00055 -0.00006 -0.00061 -2.89894 D69 -0.01065 -0.00002 0.00078 -0.00091 -0.00013 -0.01079 D70 -3.13610 -0.00002 0.00044 -0.00051 -0.00008 -3.13618 D71 3.10907 0.00001 0.00078 -0.00007 0.00071 3.10978 D72 -0.01638 0.00001 0.00043 0.00033 0.00077 -0.01561 D73 2.88904 0.00003 0.00540 0.00133 0.00673 2.89577 D74 -0.25582 0.00003 0.00534 0.00132 0.00666 -0.24916 D75 -0.26955 0.00002 0.00577 0.00091 0.00667 -0.26288 D76 2.86877 0.00002 0.00571 0.00089 0.00660 2.87538 D77 3.12880 0.00000 0.00014 0.00011 0.00025 3.12905 D78 -0.02806 0.00001 0.00063 0.00011 0.00074 -0.02732 D79 -0.00958 0.00000 0.00020 0.00012 0.00032 -0.00926 D80 3.11675 0.00001 0.00068 0.00012 0.00080 3.11755 D81 -3.13074 -0.00000 -0.00015 -0.00004 -0.00019 -3.13093 D82 0.00336 -0.00000 -0.00009 -0.00002 -0.00011 0.00325 D83 0.00767 -0.00000 -0.00020 -0.00006 -0.00026 0.00741 D84 -3.14142 -0.00000 -0.00015 -0.00003 -0.00017 -3.14159 D85 0.00519 -0.00000 -0.00005 -0.00009 -0.00014 0.00505 D86 3.13852 -0.00000 0.00014 -0.00009 0.00005 3.13857 D87 -3.12136 -0.00000 -0.00053 -0.00009 -0.00062 -3.12198 D88 0.01196 -0.00000 -0.00034 -0.00009 -0.00042 0.01153 D89 3.14060 -0.00000 -0.00002 -0.00006 -0.00008 3.14052 D90 0.00125 -0.00000 -0.00010 -0.00001 -0.00010 0.00115 D91 0.00725 -0.00000 -0.00021 -0.00006 -0.00027 0.00698 D92 -3.13209 -0.00000 -0.00029 -0.00001 -0.00030 -3.13239 D93 3.14072 0.00001 0.00002 0.00012 0.00014 3.14085 D94 0.00148 0.00000 0.00001 0.00004 0.00005 0.00153 D95 -0.00313 0.00000 0.00009 0.00007 0.00016 -0.00296 D96 3.14083 0.00000 0.00009 -0.00001 0.00008 3.14090 D97 -0.00141 -0.00000 0.00006 -0.00004 0.00002 -0.00139 D98 -3.13550 -0.00000 0.00000 -0.00007 -0.00007 -3.13556 D99 3.13781 0.00000 0.00006 0.00004 0.00011 3.13792 D100 0.00373 0.00000 0.00001 0.00001 0.00002 0.00375 D101 -3.13337 0.00000 -0.00015 0.00022 0.00007 -3.13330 D102 0.00919 0.00001 -0.00001 0.00022 0.00022 0.00941 D103 -0.00104 -0.00000 0.00001 -0.00006 -0.00005 -0.00109 D104 3.14152 0.00000 0.00016 -0.00006 0.00010 -3.14157 D105 -0.00678 -0.00000 0.00028 -0.00034 -0.00006 -0.00684 D106 3.13428 -0.00000 0.00015 -0.00015 -0.00001 3.13427 D107 -3.13882 0.00001 0.00011 -0.00005 0.00006 -3.13876 D108 0.00223 0.00000 -0.00002 0.00014 0.00011 0.00235 D109 3.14119 -0.00000 0.00001 -0.00003 -0.00001 3.14118 D110 -0.00053 -0.00000 -0.00006 -0.00002 -0.00008 -0.00061 D111 -0.00138 -0.00000 -0.00013 -0.00003 -0.00016 -0.00154 D112 3.14008 -0.00000 -0.00020 -0.00002 -0.00022 3.13986 D113 -3.14072 0.00000 0.00003 0.00004 0.00007 -3.14064 D114 0.00047 -0.00000 -0.00007 0.00004 -0.00003 0.00044 D115 0.00101 0.00000 0.00011 0.00003 0.00013 0.00114 D116 -3.14099 0.00000 -0.00000 0.00004 0.00004 -3.14096 D117 0.00013 -0.00000 -0.00011 0.00004 -0.00007 0.00006 D118 -3.14086 -0.00000 -0.00013 0.00000 -0.00013 -3.14099 D119 -3.14105 0.00000 -0.00000 0.00004 0.00003 -3.14102 D120 0.00114 -0.00000 -0.00002 -0.00001 -0.00003 0.00111 D121 3.13926 -0.00000 -0.00006 0.00005 -0.00000 3.13926 D122 -0.00180 -0.00000 0.00007 -0.00013 -0.00006 -0.00186 D123 -0.00292 -0.00000 -0.00004 0.00009 0.00005 -0.00286 D124 3.13920 0.00000 0.00009 -0.00009 0.00000 3.13920 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.024163 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-5.239772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935381 8.065804 6.754863 2 9 0 -1.999123 10.799688 2.728272 3 9 0 2.423484 9.293435 -0.059463 4 8 0 1.114707 8.456112 4.485688 5 7 0 1.104092 11.295587 5.061735 6 7 0 2.108085 11.112676 5.961144 7 7 0 2.624924 12.789948 4.536858 8 7 0 -0.479582 7.370592 6.516497 9 7 0 3.721162 4.034204 11.961941 10 6 0 2.992703 12.027211 5.603607 11 6 0 1.434621 12.302025 4.225887 12 6 0 -0.099919 10.478140 5.099202 13 6 0 -0.038157 9.218787 4.176681 14 6 0 -1.338883 8.357915 4.400643 15 6 0 -1.390614 7.124938 3.475458 16 6 0 -1.450693 7.916888 5.841176 17 6 0 -2.151919 7.338568 8.108816 18 6 0 -0.847959 7.039254 7.809047 19 6 0 2.952920 4.543947 11.263583 20 6 0 0.131904 6.405771 8.708847 21 6 0 -0.098285 6.321776 10.092149 22 6 0 0.819868 5.711770 10.932070 23 6 0 2.002660 5.172654 10.401600 24 6 0 2.248027 5.256451 9.023318 25 6 0 1.320855 5.867447 8.191531 26 6 0 0.086167 9.641249 2.708276 27 6 0 1.209351 9.273861 1.960034 28 6 0 1.317429 9.668331 0.637494 29 6 0 0.352295 10.424876 -0.004650 30 6 0 -0.771702 10.799334 0.726660 31 6 0 -0.878624 10.405738 2.049654 32 1 0 3.926481 12.151842 6.130681 33 1 0 0.791855 12.644206 3.430164 34 1 0 0.941037 7.991183 5.325536 35 1 0 -2.197894 8.992363 4.178148 36 1 0 -2.695281 7.162148 9.023048 37 1 0 -0.995549 6.747557 10.523348 38 1 0 0.630867 5.656608 11.996697 39 1 0 3.159513 4.842306 8.610822 40 1 0 1.512316 5.924463 7.128548 41 1 0 1.988511 8.681985 2.417860 42 1 0 0.474397 10.712418 -1.040742 43 1 0 -1.561565 11.390425 0.281124 44 1 0 -0.949964 11.104288 4.831412 45 1 0 -0.220408 10.160921 6.133396 46 1 0 -0.527822 6.478209 3.640598 47 1 0 -2.296757 6.548986 3.673262 48 1 0 -1.403508 7.428122 2.427443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956222 0.000000 3 F 8.755544 5.440562 0.000000 4 O 4.658831 4.275137 4.803374 0.000000 5 N 5.442015 3.914194 5.654739 2.897337 0.000000 6 N 5.945583 5.236276 6.297366 3.197046 1.360292 7 N 7.625881 5.349199 5.778611 4.589717 2.195800 8 N 2.563413 5.330887 7.440992 2.800767 4.475483 9 N 9.363600 12.796643 13.185508 9.068696 10.353240 10 C 7.222209 5.890051 6.314104 4.186808 2.096604 11 C 6.590767 4.036146 5.328573 3.867931 1.349373 12 C 4.074361 3.054780 5.863694 2.437276 1.455770 13 C 4.046023 2.905602 4.900016 1.416423 2.530050 14 C 2.859455 3.032326 5.909582 2.457027 3.877511 15 C 3.745135 3.798994 5.634305 3.011515 5.112157 16 C 1.749656 4.278023 7.191778 2.951167 4.306979 17 C 1.725071 6.399449 9.564339 5.004678 5.961905 18 C 2.553906 6.424976 8.814597 4.111479 5.429051 19 C 8.210001 11.683688 12.290211 8.038901 9.352311 20 C 3.997748 7.721079 9.511740 4.796340 6.177125 21 C 4.714682 8.825621 10.874066 6.120388 7.175624 22 C 6.090355 10.056636 11.671062 7.012431 8.106826 23 C 6.786254 10.322681 11.251300 6.824044 8.173854 24 C 6.317125 9.401775 9.941073 5.666774 7.312584 25 C 5.001232 8.074432 9.001782 4.525147 6.269554 26 C 5.290241 2.385543 3.639286 2.370999 3.051520 27 C 6.452022 3.634920 2.356453 2.656426 3.703918 28 C 7.620806 4.080543 1.360020 4.039699 4.718833 29 C 7.878138 3.624708 2.360718 4.961898 5.195343 30 C 6.963686 2.347980 3.618693 4.814511 4.749500 31 C 5.643096 1.367931 4.073023 3.702523 3.714247 32 H 8.010646 6.965450 6.981931 4.926509 3.137148 33 H 6.775520 3.418254 5.105622 4.331107 2.139693 34 H 4.132210 4.824730 5.735130 0.975533 3.318925 35 H 2.835817 2.325526 6.277351 3.369788 4.121733 36 H 2.453345 7.303461 10.641247 6.064485 6.871139 37 H 4.438716 8.842519 11.409083 6.620097 7.410957 38 H 6.782269 10.921164 12.719708 8.030354 8.950739 39 H 7.140255 9.833937 9.773849 5.852995 7.646281 40 H 4.950453 7.447177 7.990475 3.681310 5.769518 41 H 6.590446 4.525731 2.588475 2.256205 3.821412 42 H 8.910815 4.509034 2.602953 6.003528 6.162535 43 H 7.406063 2.555183 4.515970 5.783682 5.474392 44 H 4.107789 2.369961 6.211280 3.375681 2.075762 45 H 3.485228 3.894448 6.789271 2.721001 2.047004 46 H 4.244461 4.655346 5.506919 2.706322 5.281090 47 H 3.493544 4.364637 6.614069 3.991898 6.001988 48 H 4.634635 3.436962 4.930514 3.410945 5.308940 6 7 8 9 10 6 N 0.000000 7 N 2.260299 0.000000 8 N 4.583408 6.551820 0.000000 9 N 9.418935 11.532417 7.643991 0.000000 10 C 1.321649 1.361977 5.879986 10.239493 0.000000 11 C 2.208896 1.323477 5.764555 11.551262 2.097916 12 C 2.453745 3.617382 3.436528 10.159831 3.495477 13 C 3.373052 4.469330 3.014203 10.080806 4.371438 14 C 4.680327 5.947540 2.487979 10.073319 5.802887 15 C 5.858463 7.024489 3.184060 10.378019 6.911929 16 C 4.784596 6.485261 1.302903 8.904330 6.057637 17 C 6.083092 8.080510 2.309376 7.762633 7.397741 18 C 5.361502 7.472524 1.384259 6.866857 6.670410 19 C 8.483973 10.646733 6.504369 1.156606 9.382758 20 C 5.797423 8.023612 2.472083 5.393489 7.030453 21 C 6.699701 8.950663 3.745757 4.828797 7.890070 22 C 7.452476 9.708633 4.892601 3.506047 8.543917 23 C 7.417049 9.633564 5.107493 2.585340 8.425311 24 C 6.609982 8.776328 4.265395 3.507067 7.621821 25 C 5.753849 7.935883 2.882144 4.830968 6.887316 26 C 4.102975 4.438840 4.469732 11.414135 4.745915 27 C 4.494202 4.583311 5.218839 11.567253 4.902745 28 C 5.572479 5.163243 6.562890 12.874953 5.747446 29 C 6.256721 5.602115 7.248863 13.978170 6.402482 30 C 5.982573 5.478798 6.735267 13.863057 6.281962 31 C 4.971916 4.913806 5.415167 12.649424 5.499721 32 H 2.101231 2.154414 6.513263 9.997089 1.079482 33 H 3.237886 2.146195 6.241234 12.470131 3.154087 34 H 3.392597 5.146419 1.954912 8.211495 4.536097 35 H 5.120182 6.148975 3.324247 10.963850 6.179364 36 H 6.932117 8.950006 3.351950 7.719576 8.228886 37 H 7.035660 9.244261 4.087695 5.628428 8.245287 38 H 8.269144 10.512373 5.848370 3.490462 9.329225 39 H 6.887948 8.946953 4.901166 3.492632 7.790637 40 H 5.351198 7.422239 2.536444 5.640370 6.462238 41 H 4.298537 4.665890 4.960852 10.756088 4.727359 42 H 7.201080 6.328548 8.318037 14.973637 7.226197 43 H 6.768021 6.131609 7.497307 14.780483 7.033895 44 H 3.260065 3.963336 4.123258 11.074743 4.122219 45 H 2.521386 4.190063 2.828405 9.329768 3.753371 46 H 5.814742 7.112041 3.011555 9.657731 6.858493 47 H 6.742722 7.994895 3.472916 10.547117 7.855926 48 H 6.196311 7.030439 4.192530 11.344055 7.111000 11 12 13 14 15 11 C 0.000000 12 C 2.538513 0.000000 13 C 3.417287 1.562315 0.000000 14 C 4.824818 2.553110 1.575802 0.000000 15 C 5.945362 3.942893 2.589413 1.542361 0.000000 16 C 5.492142 2.989169 2.541800 1.510675 2.495479 17 C 7.250952 4.808886 4.844058 3.930730 4.700343 18 C 6.763576 4.441707 4.312799 3.687423 4.368273 19 C 10.584052 9.084826 9.001381 8.947953 9.283463 20 C 7.520626 5.446785 5.336901 4.953251 5.497601 21 C 8.516233 6.496529 6.587038 6.170753 6.789388 22 C 9.422434 7.588586 7.659678 7.370334 7.904703 23 C 9.449340 7.790022 7.699724 7.571214 7.955951 24 C 8.562539 6.941007 6.664581 6.622245 6.892728 25 C 7.559303 5.730583 5.403463 5.258086 5.583430 26 C 3.346819 2.539989 1.533018 2.557699 3.016832 27 C 3.788749 3.608165 2.544176 3.645412 3.697864 28 C 4.452712 4.750947 3.816483 4.788995 4.675081 29 C 4.753163 5.124123 4.369282 5.151604 5.102791 30 C 4.401197 4.435491 3.865082 4.447513 4.630349 31 C 3.699054 3.148233 2.576719 3.151598 3.613683 32 H 3.140089 4.480751 5.304647 6.716470 7.784052 33 H 1.078615 2.876245 3.602735 4.884073 5.935279 34 H 4.476183 2.705508 1.945688 2.487560 3.099962 35 H 4.914398 2.730819 2.171575 1.090839 2.152383 36 H 8.153967 5.755717 5.897232 4.963496 5.699060 37 H 8.741616 6.643852 6.877773 6.340240 7.069034 38 H 10.256367 8.447287 8.619128 8.299217 8.879971 39 H 8.823282 7.397161 7.002877 7.093707 7.230907 40 H 7.007479 5.239611 4.687223 4.635999 4.818008 41 H 4.084170 3.844126 2.736601 3.886901 3.867996 42 H 5.584467 6.171194 5.451160 6.200028 6.061712 43 H 5.036795 5.116888 4.712976 5.120170 5.331733 44 H 2.736326 1.089196 2.194351 2.807024 4.227057 45 H 3.310897 1.088441 2.179350 2.739389 4.201334 46 H 6.173377 4.279027 2.835124 2.183754 1.090843 47 H 6.879392 4.722039 3.533064 2.172287 1.091761 48 H 5.919824 4.259138 2.851403 2.182249 1.091065 16 17 18 19 20 16 C 0.000000 17 C 2.443023 0.000000 18 C 2.237420 1.371043 0.000000 19 C 7.756999 6.619807 5.710259 0.000000 20 C 3.607163 2.538896 1.473456 4.236885 0.000000 21 C 4.737528 3.030659 2.507856 3.720589 1.404837 22 C 5.994597 4.410074 3.781155 2.454307 2.428508 23 C 6.344599 5.216183 4.281537 1.428734 2.808152 24 C 5.557381 4.952883 3.773324 2.454246 2.428540 25 C 4.172033 3.772426 2.494630 3.721934 1.403928 26 C 3.892355 6.283089 5.801797 10.363110 6.817424 27 C 4.896986 7.269870 6.590672 10.581500 7.411701 28 C 6.148850 8.560655 7.939277 11.909992 8.786154 29 C 6.611690 9.034639 8.599820 12.973883 9.598271 30 C 5.909974 8.269106 8.018991 12.807397 9.156157 31 C 4.571354 6.909577 6.671190 11.573151 7.833630 32 H 6.850741 8.001722 7.193799 9.229007 7.352760 33 H 5.761036 7.661943 7.299252 11.473745 8.198664 34 H 2.447811 4.211761 3.205387 7.154824 3.822960 35 H 2.116747 4.264657 4.338247 9.824596 5.713637 36 H 3.498991 1.078048 2.213932 6.616430 2.943433 37 H 4.847394 2.741615 2.733916 4.581949 2.163419 38 H 6.879840 5.068384 4.651349 2.677200 3.408837 39 H 6.194997 5.890216 4.639963 2.677469 3.408878 40 H 3.795590 4.048115 2.697543 4.591261 2.152798 41 H 4.912493 7.164838 6.309439 9.813269 6.942957 42 H 7.673445 10.099248 9.672618 13.985333 10.663911 43 H 6.556823 8.833958 8.724193 13.706540 9.936857 44 H 3.380809 5.134853 5.039961 9.982154 6.187164 45 H 2.575788 3.949518 3.598115 8.242525 4.567080 46 H 2.786401 4.831447 4.218202 8.600397 5.111520 47 H 2.699413 4.507611 4.409546 9.444165 5.592497 48 H 3.448868 5.731155 5.424161 10.265198 6.546658 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.414583 1.403938 0.000000 24 C 2.789713 2.426992 1.402458 0.000000 25 C 2.415103 2.790300 2.414954 1.387384 0.000000 26 C 8.097810 9.143846 9.101018 7.986229 6.769943 27 C 8.749630 9.661140 9.418560 8.191972 7.102650 28 C 10.128879 11.039938 10.771185 9.521173 8.456370 29 C 10.907970 11.918214 11.772832 10.574054 9.427918 30 C 10.402616 11.513765 11.530875 10.424819 9.188395 31 C 9.053697 10.188991 10.268494 9.215373 7.947103 32 H 8.116751 8.612718 8.405409 7.663613 7.108446 33 H 9.227541 10.214599 10.290337 9.379910 8.299091 34 H 5.156328 6.053398 5.902336 4.781273 3.587261 35 H 6.820250 8.092258 8.424143 7.562997 6.184977 36 H 2.931483 4.254907 5.284803 5.297922 4.300816 37 H 1.082730 2.129706 3.388864 3.872244 3.402601 38 H 2.145090 1.082680 2.158787 3.408272 3.872961 39 H 3.872519 3.408533 2.157388 1.082809 2.146481 40 H 3.396296 3.871886 3.393895 2.139548 1.081592 41 H 8.295783 9.092836 8.720992 7.445381 6.457760 42 H 11.981110 12.979756 12.804365 11.584414 10.460645 43 H 11.139507 12.302885 12.401145 11.338632 10.069070 44 H 7.160526 8.332441 8.656169 7.873780 6.623557 45 H 5.515948 6.626039 6.931263 6.204728 5.004531 46 H 6.467727 7.454479 7.336141 6.178325 4.949912 47 H 6.788742 7.943839 8.102457 7.137843 5.828067 48 H 7.853365 8.956447 8.959704 7.845727 6.563731 26 27 28 29 30 26 C 0.000000 27 C 1.398707 0.000000 28 C 2.409331 1.384340 0.000000 29 C 2.836346 2.432974 1.384266 0.000000 30 C 2.450286 2.787983 2.377307 1.392265 0.000000 31 C 1.396084 2.376724 2.713045 2.394930 1.384436 32 H 5.723980 5.749771 6.568872 7.307496 7.287362 33 H 3.168101 3.700650 4.114737 4.112977 3.627285 34 H 3.209918 3.611628 4.993219 5.889003 5.654100 35 H 2.792582 4.075364 5.034944 5.104053 4.148727 36 H 7.332036 8.342161 9.628099 10.071367 9.260633 37 H 8.403507 9.196420 10.564606 11.232902 10.603872 38 H 10.121701 10.684277 12.066349 12.916900 12.467099 39 H 8.204594 8.226469 9.500408 10.642928 10.634879 40 H 5.948715 6.166343 7.495886 8.513628 8.364524 41 H 2.150218 1.080283 2.143113 3.403443 3.868087 42 H 3.918324 3.407970 2.148790 1.082163 2.164262 43 H 3.415509 3.869955 3.373605 2.162594 1.082485 44 H 2.778805 4.032110 4.979155 5.054203 4.119923 45 H 3.477858 4.499782 5.728222 6.170354 5.472138 46 H 3.354256 3.695637 4.753994 5.444136 5.217531 47 H 4.021395 4.759504 5.657609 5.963810 5.392004 48 H 2.682524 3.232995 3.952968 4.240101 3.828435 31 32 33 34 35 31 C 0.000000 32 H 6.541613 0.000000 33 H 3.115614 4.166664 0.000000 34 H 4.457875 5.183842 5.026461 0.000000 35 H 2.875516 7.162588 4.778497 3.488804 0.000000 36 H 7.902490 8.781262 8.572830 5.251828 5.202897 37 H 9.230355 8.528083 9.395666 5.684560 6.837130 38 H 11.125488 9.351966 11.056126 7.074662 8.958731 39 H 9.503013 7.756845 9.659951 5.062624 8.097739 40 H 7.182868 6.753086 7.704028 2.801525 5.646462 41 H 3.365615 5.438812 4.260978 3.166857 4.552025 42 H 3.387516 8.088148 4.880737 6.939191 6.110364 43 H 2.136285 8.057029 4.126380 6.577534 4.619785 44 H 2.869014 5.154142 2.714549 3.675794 2.538564 45 H 4.143686 4.600050 3.807734 2.590243 3.016451 46 H 4.252017 7.630952 6.309148 2.699195 3.065791 47 H 4.418341 8.726946 6.837421 3.910659 2.496954 48 H 3.047036 8.027222 5.747400 3.769997 2.478481 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.708769 2.450746 0.000000 39 H 6.311117 4.955025 4.303636 0.000000 40 H 4.777537 4.300179 4.954551 2.466061 0.000000 41 H 8.238708 8.851303 10.136578 7.380187 5.479166 42 H 11.132437 12.312963 13.984296 11.611234 9.525707 43 H 9.776751 11.259651 13.226415 11.599582 9.285079 44 H 6.013020 7.168076 9.138794 8.389526 6.178206 45 H 4.844350 5.614586 7.442567 6.771201 4.684040 46 H 5.842638 6.903880 8.475965 6.401230 4.078552 47 H 5.399537 6.975403 8.868309 7.554014 5.180547 48 H 6.726174 8.134696 9.942212 8.108131 5.732661 41 42 43 44 45 41 H 0.000000 42 H 4.286855 0.000000 43 H 4.950184 2.520350 0.000000 44 H 4.508593 6.055127 4.600114 0.000000 45 H 4.568564 7.228773 6.128578 1.765603 0.000000 46 H 3.561411 6.391237 6.040244 4.795502 4.457680 47 H 4.948660 6.872794 5.957066 4.889370 4.838343 48 H 3.616360 5.132391 4.509048 4.415763 4.754157 46 47 48 46 H 0.000000 47 H 1.770651 0.000000 48 H 1.772260 1.767155 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258805 0.0705566 0.0648707 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7837434229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.005291 -0.000549 0.001350 Rot= 1.000000 0.000040 -0.000066 0.000126 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1042. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3610 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2604. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3163 1529. Error on total polarization charges = 0.01880 SCF Done: E(RB3LYP) = -1795.82268941 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042576 0.000011229 0.000025380 2 9 0.000016270 0.000003897 -0.000011470 3 9 0.000031656 -0.000008895 -0.000020866 4 8 0.000026972 0.000004068 -0.000077799 5 7 -0.000043072 0.000097454 0.000005453 6 7 0.000032658 0.000002185 0.000008862 7 7 0.000034941 0.000021845 -0.000013084 8 7 -0.000098565 0.000049929 -0.000005992 9 7 -0.000015332 0.000011286 -0.000019203 10 6 -0.000028335 -0.000030178 0.000020291 11 6 0.000001911 -0.000083022 0.000016843 12 6 -0.000019563 -0.000089164 -0.000027189 13 6 -0.000054192 0.000048808 -0.000049155 14 6 0.000016020 0.000002938 0.000010632 15 6 -0.000011754 0.000003606 0.000013946 16 6 0.000170121 -0.000076458 -0.000021789 17 6 -0.000007936 0.000005742 -0.000044573 18 6 0.000023032 -0.000029265 0.000062122 19 6 0.000035451 -0.000029024 0.000041192 20 6 0.000012862 0.000002599 -0.000016168 21 6 0.000009016 -0.000018156 -0.000043711 22 6 0.000035944 -0.000010220 -0.000034837 23 6 -0.000016547 0.000007286 0.000001699 24 6 -0.000019249 0.000004486 0.000027276 25 6 -0.000040957 0.000034481 0.000021933 26 6 -0.000017334 -0.000018953 0.000023933 27 6 0.000021430 -0.000003100 -0.000014426 28 6 -0.000062098 0.000009843 0.000061898 29 6 0.000034827 0.000002149 -0.000029879 30 6 0.000007096 -0.000002672 -0.000001283 31 6 -0.000024734 -0.000001415 0.000042214 32 1 0.000006264 0.000010593 -0.000003994 33 1 -0.000006224 0.000017230 0.000000702 34 1 -0.000022031 0.000000123 0.000041284 35 1 0.000013273 0.000040680 -0.000003091 36 1 0.000005988 0.000006883 0.000003294 37 1 -0.000007626 -0.000003250 -0.000001714 38 1 0.000012466 -0.000005619 -0.000003546 39 1 -0.000004327 0.000000119 0.000009925 40 1 -0.000001276 0.000000642 -0.000004350 41 1 0.000003808 -0.000001662 -0.000004739 42 1 -0.000008274 0.000001911 0.000006064 43 1 -0.000003565 0.000001820 -0.000001418 44 1 -0.000010606 0.000025265 -0.000010360 45 1 0.000025622 -0.000004800 0.000018898 46 1 0.000003782 0.000003653 0.000000897 47 1 -0.000012707 -0.000016618 -0.000002524 48 1 -0.000002532 -0.000000279 0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170121 RMS 0.000031615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089977 RMS 0.000017058 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= -6.24D-07 DEPred=-5.24D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.43D-02 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00069 0.00232 0.00291 0.00524 0.00732 Eigenvalues --- 0.00844 0.01004 0.01260 0.01525 0.01593 Eigenvalues --- 0.01761 0.01836 0.01976 0.02037 0.02055 Eigenvalues --- 0.02114 0.02119 0.02141 0.02154 0.02158 Eigenvalues --- 0.02161 0.02187 0.02189 0.02193 0.02204 Eigenvalues --- 0.02228 0.02237 0.02260 0.02274 0.02284 Eigenvalues --- 0.02319 0.02419 0.02465 0.02500 0.02760 Eigenvalues --- 0.03764 0.04329 0.04545 0.05029 0.05413 Eigenvalues --- 0.05482 0.05541 0.05592 0.05811 0.06095 Eigenvalues --- 0.06877 0.08059 0.08657 0.09729 0.12830 Eigenvalues --- 0.15692 0.15858 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16068 0.16139 0.16692 0.18103 Eigenvalues --- 0.18224 0.19385 0.20529 0.22036 0.22163 Eigenvalues --- 0.22368 0.22882 0.22966 0.23594 0.23684 Eigenvalues --- 0.24259 0.24497 0.24691 0.24961 0.24999 Eigenvalues --- 0.25011 0.25048 0.25381 0.25732 0.26558 Eigenvalues --- 0.26883 0.27889 0.28380 0.28789 0.29374 Eigenvalues --- 0.30452 0.32102 0.33513 0.34580 0.34710 Eigenvalues --- 0.34759 0.34851 0.35034 0.35251 0.35537 Eigenvalues --- 0.35633 0.35648 0.35668 0.35691 0.35759 Eigenvalues --- 0.35851 0.35956 0.36146 0.36249 0.36746 Eigenvalues --- 0.37341 0.37573 0.41314 0.41516 0.42174 Eigenvalues --- 0.42542 0.42823 0.43751 0.45193 0.46051 Eigenvalues --- 0.46321 0.46403 0.46713 0.46999 0.47286 Eigenvalues --- 0.47918 0.48248 0.49127 0.49640 0.50965 Eigenvalues --- 0.51366 0.53089 0.53779 0.55029 0.59711 Eigenvalues --- 0.63580 0.68287 1.32048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.37255433D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22319 -0.60932 -0.21079 -0.52701 -0.19517 RFO-DIIS coefs: 0.06547 0.21998 0.10023 -0.04913 -0.01745 Iteration 1 RMS(Cart)= 0.00682283 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30637 0.00004 0.00024 0.00003 0.00027 3.30664 R2 3.25991 -0.00001 -0.00015 -0.00002 -0.00017 3.25974 R3 2.58502 -0.00002 0.00002 -0.00002 -0.00000 2.58501 R4 2.57007 0.00004 -0.00023 0.00006 -0.00017 2.56989 R5 2.67665 -0.00001 0.00013 -0.00021 -0.00008 2.67657 R6 1.84349 0.00004 -0.00005 0.00001 -0.00004 1.84345 R7 2.57058 0.00003 -0.00023 0.00022 -0.00002 2.57056 R8 2.54995 -0.00004 0.00026 -0.00017 0.00009 2.55004 R9 2.75101 0.00002 0.00007 0.00001 0.00008 2.75109 R10 2.49755 -0.00002 -0.00013 0.00004 -0.00009 2.49746 R11 2.57376 0.00001 0.00026 -0.00009 0.00017 2.57393 R12 2.50101 0.00003 -0.00030 0.00022 -0.00008 2.50093 R13 2.46213 -0.00007 -0.00005 -0.00005 -0.00010 2.46203 R14 2.61587 0.00002 0.00001 0.00008 0.00008 2.61595 R15 2.18567 -0.00003 0.00015 -0.00007 0.00008 2.18575 R16 2.03993 0.00000 -0.00010 0.00008 -0.00002 2.03991 R17 2.03829 0.00001 -0.00006 0.00005 -0.00001 2.03827 R18 2.95235 -0.00002 -0.00005 0.00008 0.00003 2.95237 R19 2.05828 0.00003 -0.00008 0.00005 -0.00003 2.05825 R20 2.05685 0.00002 -0.00006 0.00003 -0.00003 2.05682 R21 2.97783 -0.00004 0.00057 -0.00024 0.00032 2.97816 R22 2.89698 -0.00005 -0.00013 -0.00000 -0.00014 2.89685 R23 2.91464 0.00000 -0.00005 -0.00002 -0.00007 2.91457 R24 2.85476 0.00001 -0.00024 0.00023 -0.00001 2.85475 R25 2.06139 0.00001 -0.00012 0.00004 -0.00008 2.06131 R26 2.06140 0.00000 -0.00005 0.00001 -0.00003 2.06136 R27 2.06313 0.00002 0.00000 0.00002 0.00002 2.06315 R28 2.06181 -0.00000 -0.00008 0.00006 -0.00002 2.06179 R29 2.59090 -0.00000 0.00008 -0.00002 0.00006 2.59095 R30 2.03721 -0.00000 -0.00006 0.00003 -0.00003 2.03718 R31 2.78443 -0.00001 0.00018 -0.00010 0.00008 2.78451 R32 2.69992 0.00003 -0.00021 0.00010 -0.00011 2.69981 R33 2.65476 -0.00003 0.00015 -0.00005 0.00010 2.65486 R34 2.65304 -0.00005 0.00013 -0.00006 0.00007 2.65311 R35 2.61887 0.00002 0.00003 -0.00006 -0.00003 2.61884 R36 2.04606 0.00001 -0.00011 0.00004 -0.00007 2.04599 R37 2.65306 -0.00005 0.00007 -0.00004 0.00003 2.65309 R38 2.04597 -0.00000 -0.00007 0.00003 -0.00004 2.04593 R39 2.65026 -0.00003 0.00001 -0.00004 -0.00003 2.65023 R40 2.62178 0.00002 0.00010 -0.00005 0.00005 2.62183 R41 2.04621 -0.00001 -0.00006 0.00003 -0.00003 2.04618 R42 2.04391 0.00000 -0.00007 0.00002 -0.00005 2.04386 R43 2.64317 0.00001 0.00001 0.00002 0.00002 2.64320 R44 2.63822 -0.00001 -0.00023 0.00010 -0.00013 2.63809 R45 2.61602 -0.00003 -0.00001 -0.00001 -0.00002 2.61601 R46 2.04144 0.00000 0.00007 -0.00003 0.00004 2.04148 R47 2.61588 -0.00001 0.00019 -0.00007 0.00012 2.61601 R48 2.63100 0.00001 -0.00016 0.00004 -0.00011 2.63089 R49 2.04499 -0.00001 0.00007 -0.00003 0.00004 2.04503 R50 2.61620 0.00002 0.00010 -0.00002 0.00009 2.61629 R51 2.04560 0.00000 -0.00004 0.00002 -0.00002 2.04558 A1 1.55940 -0.00000 -0.00028 0.00021 -0.00007 1.55933 A2 1.87500 -0.00004 0.00078 -0.00086 -0.00008 1.87493 A3 1.90611 -0.00001 0.00040 -0.00040 0.00001 1.90612 A4 2.11520 -0.00002 -0.00046 0.00036 -0.00010 2.11510 A5 2.26184 0.00003 0.00005 0.00004 0.00009 2.26194 A6 1.79476 0.00000 -0.00074 0.00070 -0.00004 1.79473 A7 1.79305 -0.00001 -0.00062 0.00052 -0.00009 1.79296 A8 1.96708 0.00004 -0.00000 0.00013 0.00013 1.96721 A9 2.00276 0.00000 0.00086 -0.00077 0.00008 2.00285 A10 2.12561 0.00001 -0.00041 0.00045 0.00004 2.12565 A11 2.15478 -0.00001 -0.00044 0.00032 -0.00012 2.15466 A12 1.92808 0.00001 0.00010 -0.00006 0.00004 1.92812 A13 2.15031 0.00000 -0.00037 0.00007 -0.00029 2.15002 A14 2.20475 -0.00001 0.00027 -0.00002 0.00025 2.20500 A15 1.98749 0.00003 0.00008 0.00005 0.00012 1.98761 A16 1.89266 -0.00001 0.00003 -0.00006 -0.00002 1.89264 A17 1.85424 -0.00003 0.00012 -0.00010 0.00001 1.85425 A18 1.92737 -0.00001 -0.00001 -0.00006 -0.00007 1.92730 A19 1.90763 0.00000 -0.00011 0.00012 0.00001 1.90765 A20 1.89100 0.00001 -0.00012 0.00006 -0.00006 1.89094 A21 1.91494 0.00001 0.00003 0.00014 0.00017 1.91511 A22 1.92482 0.00000 -0.00008 -0.00018 -0.00026 1.92457 A23 1.86643 -0.00003 0.00030 -0.00032 -0.00002 1.86641 A24 1.90055 -0.00003 -0.00021 0.00014 -0.00007 1.90049 A25 1.92481 0.00002 -0.00031 0.00027 -0.00003 1.92478 A26 1.93224 0.00003 0.00027 -0.00006 0.00021 1.93245 A27 1.95968 0.00002 0.00004 -0.00011 -0.00007 1.95961 A28 1.93490 0.00001 -0.00094 0.00072 -0.00022 1.93467 A29 1.87893 -0.00002 0.00066 -0.00051 0.00015 1.87909 A30 1.91361 -0.00003 0.00029 -0.00005 0.00024 1.91385 A31 1.89250 0.00001 0.00007 -0.00010 -0.00003 1.89247 A32 1.88180 0.00001 -0.00009 0.00002 -0.00008 1.88172 A33 1.93543 -0.00001 0.00054 -0.00030 0.00024 1.93567 A34 1.91865 0.00002 -0.00031 0.00019 -0.00011 1.91854 A35 1.93311 -0.00000 -0.00026 0.00010 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0.00113 -0.00075 0.00038 3.10738 D61 -1.08352 -0.00001 0.00127 -0.00079 0.00048 -1.08304 D62 1.00052 -0.00000 0.00074 -0.00053 0.00021 1.00073 D63 2.32002 -0.00000 0.00013 0.00027 0.00039 2.32041 D64 -0.84631 0.00000 0.00075 -0.00073 0.00003 -0.84628 D65 -1.78971 0.00002 -0.00027 0.00060 0.00033 -1.78939 D66 1.32715 0.00002 0.00036 -0.00039 -0.00004 1.32711 D67 0.26738 0.00002 -0.00008 0.00046 0.00038 0.26776 D68 -2.89894 0.00002 0.00054 -0.00053 0.00001 -2.89893 D69 -0.01079 -0.00001 0.00069 -0.00021 0.00048 -0.01030 D70 -3.13618 -0.00001 0.00027 -0.00013 0.00014 -3.13604 D71 3.10978 0.00001 0.00162 -0.00010 0.00152 3.11130 D72 -0.01561 0.00001 0.00120 -0.00003 0.00117 -0.01444 D73 2.89577 0.00002 0.01122 0.00051 0.01172 2.90750 D74 -0.24916 0.00002 0.01115 0.00053 0.01169 -0.23747 D75 -0.26288 0.00002 0.01166 0.00043 0.01209 -0.25079 D76 2.87538 0.00002 0.01160 0.00045 0.01205 2.88743 D77 3.12905 0.00000 0.00046 0.00006 0.00052 3.12957 D78 -0.02732 0.00000 0.00132 -0.00002 0.00131 -0.02602 D79 -0.00926 0.00000 0.00052 0.00003 0.00056 -0.00870 D80 3.11755 0.00000 0.00138 -0.00004 0.00134 3.11889 D81 -3.13093 -0.00000 -0.00035 -0.00007 -0.00041 -3.13135 D82 0.00325 -0.00000 -0.00019 -0.00007 -0.00026 0.00299 D83 0.00741 -0.00000 -0.00041 -0.00004 -0.00045 0.00696 D84 -3.14159 -0.00000 -0.00025 -0.00004 -0.00029 3.14130 D85 0.00505 -0.00000 -0.00025 -0.00002 -0.00027 0.00478 D86 3.13857 -0.00000 0.00009 -0.00000 0.00009 3.13866 D87 -3.12198 -0.00000 -0.00110 0.00005 -0.00105 -3.12304 D88 0.01153 -0.00000 -0.00076 0.00007 -0.00069 0.01084 D89 3.14052 0.00000 -0.00015 0.00013 -0.00002 3.14049 D90 0.00115 0.00000 -0.00014 0.00002 -0.00012 0.00103 D91 0.00698 -0.00000 -0.00049 0.00011 -0.00038 0.00660 D92 -3.13239 -0.00000 -0.00048 0.00000 -0.00048 -3.13287 D93 3.14085 0.00000 0.00027 -0.00014 0.00013 3.14098 D94 0.00153 -0.00000 0.00010 -0.00008 0.00002 0.00156 D95 -0.00296 0.00000 0.00026 -0.00003 0.00022 -0.00274 D96 3.14090 -0.00000 0.00009 0.00003 0.00012 3.14102 D97 -0.00139 -0.00000 0.00002 0.00005 0.00007 -0.00133 D98 -3.13556 -0.00000 -0.00014 0.00004 -0.00009 -3.13566 D99 3.13792 0.00000 0.00019 -0.00002 0.00017 3.13809 D100 0.00375 -0.00000 0.00003 -0.00002 0.00001 0.00376 D101 -3.13330 0.00000 0.00025 -0.00009 0.00017 -3.13313 D102 0.00941 0.00000 0.00065 -0.00030 0.00035 0.00976 D103 -0.00109 -0.00000 -0.00035 0.00035 -0.00001 -0.00109 D104 -3.14157 -0.00000 0.00004 0.00013 0.00017 -3.14139 D105 -0.00684 0.00000 -0.00022 0.00023 0.00000 -0.00683 D106 3.13427 -0.00000 -0.00011 -0.00000 -0.00011 3.13416 D107 -3.13876 0.00001 0.00040 -0.00022 0.00018 -3.13858 D108 0.00235 0.00000 0.00052 -0.00045 0.00007 0.00241 D109 3.14118 -0.00000 0.00009 -0.00014 -0.00005 3.14113 D110 -0.00061 0.00000 -0.00014 0.00006 -0.00008 -0.00069 D111 -0.00154 -0.00000 -0.00030 0.00007 -0.00023 -0.00177 D112 3.13986 0.00000 -0.00053 0.00027 -0.00026 3.13960 D113 -3.14064 -0.00000 0.00025 -0.00018 0.00007 -3.14057 D114 0.00044 0.00000 -0.00015 0.00016 0.00001 0.00045 D115 0.00114 -0.00000 0.00048 -0.00038 0.00010 0.00124 D116 -3.14096 -0.00000 0.00008 -0.00004 0.00004 -3.14092 D117 0.00006 0.00000 -0.00031 0.00028 -0.00004 0.00003 D118 -3.14099 0.00000 -0.00046 0.00033 -0.00013 -3.14112 D119 -3.14102 -0.00000 0.00009 -0.00007 0.00003 -3.14100 D120 0.00111 -0.00000 -0.00006 -0.00001 -0.00007 0.00104 D121 3.13926 -0.00001 -0.00007 -0.00009 -0.00016 3.13910 D122 -0.00186 -0.00000 -0.00019 0.00014 -0.00005 -0.00191 D123 -0.00286 -0.00000 0.00008 -0.00014 -0.00006 -0.00293 D124 3.13920 0.00000 -0.00004 0.00009 0.00005 3.13925 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.041421 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-6.443019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935173 8.068425 6.756239 2 9 0 -1.998852 10.800693 2.728095 3 9 0 2.421987 9.290721 -0.060480 4 8 0 1.113808 8.454980 4.484799 5 7 0 1.105935 11.294716 5.060637 6 7 0 2.110792 11.109480 5.958592 7 7 0 2.627809 12.788074 4.535782 8 7 0 -0.479821 7.371669 6.517377 9 7 0 3.721786 4.035153 11.962223 10 6 0 2.995932 12.023498 5.601208 11 6 0 1.436652 12.301845 4.225618 12 6 0 -0.098829 10.478315 5.098426 13 6 0 -0.038465 9.218645 4.176221 14 6 0 -1.339804 8.358680 4.401316 15 6 0 -1.393001 7.125598 3.476417 16 6 0 -1.450703 7.918330 5.842120 17 6 0 -2.151710 7.341204 8.110085 18 6 0 -0.848061 7.040628 7.810091 19 6 0 2.953460 4.544879 11.263878 20 6 0 0.131665 6.406601 8.709729 21 6 0 -0.104409 6.310312 10.091291 22 6 0 0.813996 5.700386 10.930967 23 6 0 2.002974 5.173393 10.402099 24 6 0 2.254109 5.269057 9.025644 25 6 0 1.326628 5.879991 8.194108 26 6 0 0.085525 9.640632 2.707726 27 6 0 1.208257 9.272359 1.959220 28 6 0 1.316394 9.666451 0.636582 29 6 0 0.351464 10.423506 -0.005407 30 6 0 -0.772024 10.798864 0.726109 31 6 0 -0.878872 10.405635 2.049265 32 1 0 3.930479 12.146457 6.127289 33 1 0 0.792993 12.645749 3.431371 34 1 0 0.940362 7.991046 5.325218 35 1 0 -2.198579 8.993564 4.179358 36 1 0 -2.694747 7.166494 9.024818 37 1 0 -1.006951 6.725700 10.521517 38 1 0 0.620222 5.635694 11.994178 39 1 0 3.170262 4.864225 8.614292 40 1 0 1.522699 5.946210 7.132528 41 1 0 1.987112 8.679878 2.416834 42 1 0 0.473437 10.710785 -1.041607 43 1 0 -1.561527 11.390459 0.280627 44 1 0 -0.948321 11.105159 4.830572 45 1 0 -0.219541 10.161511 6.132705 46 1 0 -0.530777 6.478024 3.641091 47 1 0 -2.299623 6.550570 3.674779 48 1 0 -1.406309 7.428765 2.428413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956605 0.000000 3 F 8.755617 5.440586 0.000000 4 O 4.658660 4.275165 4.803057 0.000000 5 N 5.441928 3.914654 5.654540 2.897542 0.000000 6 N 5.945251 5.236472 6.295550 3.195686 1.360284 7 N 7.625764 5.350085 5.779227 4.590261 2.195835 8 N 2.563450 5.331447 7.441199 2.800820 4.475155 9 N 9.364009 12.797162 13.185441 9.069084 10.352576 10 C 7.221821 5.890492 6.312859 4.186057 2.096527 11 C 6.590807 4.037168 5.329952 3.869079 1.349421 12 C 4.074403 3.054912 5.863378 2.437398 1.455815 13 C 4.046038 2.905695 4.899862 1.416382 2.530200 14 C 2.859216 3.032728 5.909940 2.456920 3.877713 15 C 3.744924 3.799127 5.634849 3.011342 5.112336 16 C 1.749798 4.278509 7.191791 2.950768 4.306635 17 C 1.724982 6.399785 9.564384 5.004678 5.961681 18 C 2.554018 6.425659 8.814874 4.111798 5.429076 19 C 8.210370 11.684186 12.290100 8.039224 9.351676 20 C 3.997909 7.721859 9.512113 4.796926 6.177277 21 C 4.714526 8.830011 10.877681 6.125063 7.184476 22 C 6.090339 10.060435 11.674247 7.016463 8.114341 23 C 6.786663 10.323345 11.251378 6.824505 8.173524 24 C 6.317856 9.399245 9.937787 5.663009 7.303982 25 C 5.001965 8.071519 8.998395 4.520490 6.259920 26 C 5.290265 2.385536 3.639293 2.370891 3.051790 27 C 6.452044 3.634903 2.356409 2.656235 3.703942 28 C 7.621005 4.080660 1.359928 4.039490 4.718877 29 C 7.878340 3.624678 2.360783 4.961674 5.195482 30 C 6.963978 2.347991 3.618690 4.814344 4.749814 31 C 5.643273 1.367931 4.073049 3.702385 3.714605 32 H 8.010187 6.965815 6.979918 4.925283 3.137078 33 H 6.775387 3.419536 5.109095 4.333033 2.139563 34 H 4.132019 4.824743 5.734989 0.975511 3.318382 35 H 2.835272 2.326321 6.278069 3.369759 4.122108 36 H 2.453107 7.303451 10.641238 6.064409 6.870381 37 H 4.438273 8.850247 11.415585 6.627970 7.427072 38 H 6.781962 10.926896 12.724792 8.036340 8.962948 39 H 7.141120 9.828973 9.767571 5.845959 7.631587 40 H 4.951567 7.440858 7.983347 3.670366 5.750908 41 H 6.590387 4.525776 2.588306 2.256041 3.821458 42 H 8.911066 4.508986 2.603083 6.003324 6.162663 43 H 7.406508 2.555225 4.515931 5.783556 5.474762 44 H 4.108227 2.369964 6.210761 3.375704 2.075772 45 H 3.484890 3.894338 6.789070 2.721334 2.047040 46 H 4.244366 4.655563 5.507422 2.706448 5.281521 47 H 3.493309 4.364656 6.614695 3.991795 6.002113 48 H 4.634293 3.436687 4.931259 3.410694 5.309007 6 7 8 9 10 6 N 0.000000 7 N 2.260392 0.000000 8 N 4.582002 6.551452 0.000000 9 N 9.417271 11.530934 7.644095 0.000000 10 C 1.321599 1.362066 5.878753 10.237335 0.000000 11 C 2.208936 1.323434 5.764691 11.550545 2.097875 12 C 2.453707 3.617473 3.436542 10.159879 3.495415 13 C 3.372152 4.469801 3.014487 10.081166 4.370966 14 C 4.679596 5.948073 2.488268 10.073723 5.802520 15 C 5.857394 7.025155 3.184633 10.378864 6.911359 16 C 4.783435 6.484997 1.302852 8.904458 6.056649 17 C 6.082577 8.080089 2.309299 7.763176 7.397064 18 C 5.360822 7.472343 1.384304 6.867065 6.669665 19 C 8.482342 10.645355 6.504416 1.156647 9.380691 20 C 5.796789 8.023451 2.472181 5.393649 7.029684 21 C 6.709570 8.960474 3.747035 4.828717 7.900218 22 C 7.460864 9.717182 4.893560 3.505957 8.552714 23 C 7.415760 9.632624 5.107617 2.585323 8.423684 24 C 6.598325 8.765508 4.264593 3.507149 7.609174 25 C 5.741080 7.924521 2.880935 4.831036 6.874037 26 C 4.102115 4.439751 4.470039 11.414443 4.745604 27 C 4.492723 4.584109 5.219103 11.567465 4.901900 28 C 5.571103 5.164116 6.563243 12.875076 5.746653 29 C 6.255804 5.603153 7.249238 13.978351 6.402134 30 C 5.982140 5.479912 6.735714 13.863347 6.282023 31 C 4.971552 4.914834 5.415554 12.649737 5.499808 32 H 2.101200 2.154417 6.511645 9.994161 1.079472 33 H 3.237833 2.146283 6.241747 12.469789 3.154097 34 H 3.390531 5.146083 1.954940 8.211897 4.534557 35 H 5.119908 6.149746 3.324305 10.964012 6.179410 36 H 6.931240 8.948922 3.351903 7.720463 8.227722 37 H 7.053944 9.262444 4.090021 5.628111 8.264331 38 H 8.283262 10.526852 5.849705 3.490337 9.344415 39 H 6.868655 8.928375 4.899738 3.492876 7.769443 40 H 5.327601 7.401044 2.533857 5.640397 6.438073 41 H 4.296779 4.666659 4.961011 10.756255 4.726283 42 H 7.200186 6.329591 8.318452 14.973825 7.225870 43 H 6.767877 6.132716 7.497854 14.780853 7.034184 44 H 3.260463 3.963308 4.123560 11.074986 4.122421 45 H 2.521787 4.190036 2.828239 9.330038 3.753498 46 H 5.813698 7.112937 3.012345 9.658839 6.857989 47 H 6.741752 7.995460 3.473651 10.548291 7.855379 48 H 6.195145 7.031167 4.193002 11.344933 7.110410 11 12 13 14 15 11 C 0.000000 12 C 2.538653 0.000000 13 C 3.418264 1.562330 0.000000 14 C 4.825777 2.553201 1.575974 0.000000 15 C 5.946576 3.942905 2.589467 1.542322 0.000000 16 C 5.492277 2.989008 2.541743 1.510670 2.495657 17 C 7.250751 4.808937 4.844160 3.930575 4.700320 18 C 6.763783 4.442090 4.313261 3.687657 4.368628 19 C 10.583399 9.084873 9.001699 8.948293 9.284200 20 C 7.520914 5.447338 5.337531 4.953611 5.498102 21 C 8.525225 6.503920 6.591723 6.172344 6.788351 22 C 9.430200 7.594760 7.663644 7.371684 7.903947 23 C 9.449046 7.790296 7.700201 7.571632 7.956684 24 C 8.553864 6.935108 6.661235 6.621661 6.895076 25 C 7.549916 5.723614 5.399399 5.257283 5.586101 26 C 3.348372 2.539910 1.532945 2.557970 3.017005 27 C 3.790318 3.607966 2.544070 3.645718 3.698245 28 C 4.454317 4.750792 3.816440 4.789454 4.675619 29 C 4.754720 5.123952 4.369181 5.151999 5.103180 30 C 4.402700 4.435437 3.865032 4.447923 4.630625 31 C 3.700510 3.148195 2.576659 3.151924 3.613826 32 H 3.140011 4.480690 5.303891 6.715812 7.783032 33 H 1.078608 2.876142 3.604325 4.885548 5.937395 34 H 4.476429 2.705154 1.945584 2.487550 3.100266 35 H 4.915462 2.730956 2.171812 1.090797 2.152296 36 H 8.153074 5.755302 5.897123 4.963260 5.699208 37 H 8.758021 6.657080 6.885893 6.343049 7.066993 38 H 10.269111 8.456914 8.625072 8.301079 8.878352 39 H 8.808181 7.386898 6.996669 7.092325 7.234289 40 H 6.989394 5.225600 4.678228 4.633946 4.822801 41 H 4.085749 3.844016 2.736544 3.887120 3.868290 42 H 5.585957 6.171025 5.451078 6.200456 6.062153 43 H 5.038120 5.116901 4.712976 5.120637 5.332027 44 H 2.736078 1.089181 2.194299 2.807253 4.227101 45 H 3.310738 1.088425 2.179361 2.739142 4.201147 46 H 6.174896 4.279338 2.835444 2.183880 1.090825 47 H 6.880432 4.722017 3.533116 2.172181 1.091773 48 H 5.921088 4.258900 2.851228 2.182088 1.091054 16 17 18 19 20 16 C 0.000000 17 C 2.442980 0.000000 18 C 2.237509 1.371074 0.000000 19 C 7.757079 6.620318 5.710426 0.000000 20 C 3.607270 2.539067 1.473500 4.237005 0.000000 21 C 4.738532 3.029745 2.508038 3.720521 1.404889 22 C 5.995374 4.409657 3.781343 2.454248 2.428624 23 C 6.344759 5.216717 4.281760 1.428677 2.808329 24 C 5.556897 4.954118 3.773525 2.454224 2.428698 25 C 4.171360 3.773730 2.494758 3.721907 1.403966 26 C 3.892396 6.283158 5.802217 10.363372 6.818000 27 C 4.896977 7.269931 6.591036 10.581657 7.412220 28 C 6.149014 8.560828 7.939712 11.910075 8.786689 29 C 6.611904 9.034804 8.600275 12.974028 9.598825 30 C 5.910300 8.269344 8.019533 12.807659 9.156791 31 C 4.571589 6.909732 6.671682 11.573432 7.834235 32 H 6.849489 8.000935 7.192757 9.226218 7.351594 33 H 5.761456 7.661582 7.299563 11.473442 8.199109 34 H 2.447380 4.211733 3.205674 7.155160 3.823529 35 H 2.116654 4.264165 4.338211 9.824700 5.713727 36 H 3.498924 1.078030 2.213968 6.617288 2.943692 37 H 4.849334 2.739402 2.734275 4.581695 2.163526 38 H 6.880914 5.067401 4.651481 2.677165 3.408898 39 H 6.194014 5.891777 4.640085 2.677553 3.408974 40 H 3.794144 4.050051 2.697656 4.591171 2.152789 41 H 4.912343 7.164845 6.309720 9.813370 6.943415 42 H 7.673710 10.099453 9.673105 13.985488 10.664491 43 H 6.557299 8.834319 8.724843 13.706891 9.937580 44 H 3.381049 5.135241 5.040634 9.982414 6.187946 45 H 2.575279 3.949359 3.598412 8.242780 4.567685 46 H 2.786624 4.831606 4.218738 8.601386 5.112243 47 H 2.699778 4.507652 4.409988 9.445216 5.593087 48 H 3.448918 5.731028 5.424458 10.265954 6.547146 21 22 23 24 25 21 C 0.000000 22 C 1.385833 0.000000 23 C 2.414591 1.403956 0.000000 24 C 2.789698 2.426978 1.402443 0.000000 25 C 2.415025 2.790242 2.414943 1.387413 0.000000 26 C 8.102107 9.147563 9.101440 7.983077 6.766324 27 C 8.753708 9.664714 9.418880 8.188687 7.099015 28 C 10.132811 11.043389 10.771456 9.518022 8.453022 29 C 10.911896 11.921664 11.773162 10.571106 9.424782 30 C 10.406702 11.517338 11.531319 10.422022 9.185350 31 C 9.057905 10.192635 10.268945 9.212485 7.943852 32 H 8.127375 8.622043 8.403148 7.649138 7.093686 33 H 9.235671 10.221666 10.290345 9.372638 8.291195 34 H 5.160607 6.057022 5.902798 4.777898 3.582776 35 H 6.821755 8.093507 8.424325 7.562068 6.183821 36 H 2.929209 4.253722 5.285635 5.300136 4.303095 37 H 1.082693 2.129499 3.388741 3.872202 3.402594 38 H 2.145036 1.082659 2.158805 3.408254 3.872883 39 H 3.872488 3.408539 2.157406 1.082791 2.146468 40 H 3.396222 3.871799 3.393818 2.139483 1.081564 41 H 8.299795 9.096375 8.721247 7.441866 6.453875 42 H 11.984969 12.983167 12.804710 11.581570 10.457674 43 H 11.143617 12.306494 12.401684 11.336047 10.066274 44 H 7.167838 8.338594 8.656667 7.868562 6.617488 45 H 5.524074 6.632734 6.931711 6.198721 4.997143 46 H 6.466452 7.453552 7.337110 6.181473 4.953540 47 H 6.785891 7.941644 8.103443 7.142165 5.832985 48 H 7.852743 8.956030 8.960445 7.847704 6.565888 26 27 28 29 30 26 C 0.000000 27 C 1.398719 0.000000 28 C 2.409428 1.384330 0.000000 29 C 2.836319 2.432897 1.384331 0.000000 30 C 2.450245 2.787883 2.377365 1.392205 0.000000 31 C 1.396017 2.376664 2.713164 2.394937 1.384481 32 H 5.723307 5.748368 6.567475 7.306700 7.287132 33 H 3.170946 3.703975 4.118374 4.116401 3.630249 34 H 3.209851 3.611575 4.993164 5.888907 5.654017 35 H 2.793122 4.075939 5.035780 5.104872 4.149590 36 H 7.331911 8.342110 9.628164 10.071370 9.260645 37 H 8.411044 9.203562 10.571560 11.239892 10.611120 38 H 10.127369 10.689785 12.071729 12.922283 12.472612 39 H 8.198609 8.220164 9.494317 10.637219 10.629440 40 H 5.940799 6.158349 7.488662 8.506943 8.358003 41 H 2.150279 1.080305 2.143008 3.403356 3.868007 42 H 3.918317 3.407931 2.148844 1.082182 2.164197 43 H 3.415477 3.869848 3.373624 2.162487 1.082476 44 H 2.778516 4.031705 4.978791 5.053789 4.119650 45 H 3.477766 4.499686 5.728136 6.170178 5.471996 46 H 3.354562 3.696112 4.754490 5.444458 5.217756 47 H 4.021518 4.759885 5.658174 5.964199 5.392237 48 H 2.682525 3.233410 3.953608 4.240486 3.828541 31 32 33 34 35 31 C 0.000000 32 H 6.541452 0.000000 33 H 3.118246 4.166663 0.000000 34 H 4.457771 5.181849 5.027389 0.000000 35 H 2.876260 7.162439 4.779900 3.488695 0.000000 36 H 7.902391 8.780053 8.571652 5.251757 5.202197 37 H 9.237823 8.548220 9.410470 5.691630 6.840041 38 H 11.131079 9.368470 11.067628 7.079915 8.960599 39 H 9.497489 7.732659 9.647082 5.056429 8.095958 40 H 7.175903 6.726884 7.688619 2.790491 5.644067 41 H 3.365592 5.437032 4.264192 3.166840 4.552461 42 H 3.387528 8.087359 4.884029 6.939126 6.111219 43 H 2.136346 8.057116 4.128765 6.577489 4.620719 44 H 2.868767 5.154461 2.713551 3.675527 2.538909 45 H 4.143524 4.600294 3.807081 2.590044 3.016000 46 H 4.252201 7.629884 6.311670 2.699957 3.065817 47 H 4.418411 8.725992 6.839206 3.911064 2.496604 48 H 3.046917 8.026183 5.749763 3.770213 2.478325 36 37 38 39 40 36 H 0.000000 37 H 2.298492 0.000000 38 H 4.706322 2.450415 0.000000 39 H 6.314057 4.954967 4.303661 0.000000 40 H 4.780869 4.300230 4.954445 2.465924 0.000000 41 H 8.238664 8.858279 10.142039 7.373435 5.470502 42 H 11.132489 12.319833 13.989631 11.605668 9.519381 43 H 9.776858 11.266914 13.231954 11.594461 9.279054 44 H 6.012885 7.181222 9.148367 8.380245 6.166011 45 H 4.843665 5.629075 7.452858 6.760937 4.669455 46 H 5.843054 6.901329 8.473983 6.405839 4.085306 47 H 5.399852 6.969899 8.864248 7.560569 5.189550 48 H 6.726174 8.133395 9.941116 8.110917 5.736354 41 42 43 44 45 41 H 0.000000 42 H 4.286795 0.000000 43 H 4.950098 2.520187 0.000000 44 H 4.508313 6.054702 4.599937 0.000000 45 H 4.568615 7.228601 6.128462 1.765542 0.000000 46 H 3.561844 6.391586 6.040462 4.795788 4.457924 47 H 4.948988 6.873249 5.957313 4.889392 4.838082 48 H 3.616729 5.132850 4.509113 4.415427 4.753745 46 47 48 46 H 0.000000 47 H 1.770654 0.000000 48 H 1.772301 1.767106 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259052 0.0705636 0.0648578 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.7826771036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.007478 -0.001525 0.002823 Rot= 1.000000 0.000085 -0.000107 0.000170 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1372 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1718. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2136 329. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269003 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001165 0.000020280 0.000013188 2 9 0.000016170 -0.000011199 -0.000003186 3 9 0.000063962 -0.000019783 -0.000050031 4 8 0.000042303 0.000014844 -0.000063849 5 7 -0.000061152 0.000061217 -0.000017004 6 7 0.000019203 0.000019200 0.000007452 7 7 0.000044269 -0.000015475 0.000039197 8 7 -0.000081721 0.000050867 -0.000021509 9 7 -0.000065356 0.000053928 -0.000073211 10 6 0.000022354 0.000018593 -0.000019627 11 6 -0.000073109 -0.000122550 0.000039992 12 6 0.000003242 -0.000070069 -0.000029777 13 6 -0.000113843 0.000023404 -0.000032518 14 6 0.000144211 0.000037579 0.000019056 15 6 -0.000057120 0.000001109 0.000018555 16 6 0.000063477 -0.000092768 -0.000000874 17 6 -0.000012657 -0.000009546 -0.000025390 18 6 0.000025270 -0.000025177 0.000064973 19 6 0.000098001 -0.000093142 0.000115670 20 6 0.000032543 -0.000000067 -0.000020822 21 6 0.000023800 -0.000028257 -0.000045099 22 6 0.000021515 0.000005621 -0.000078828 23 6 -0.000011366 0.000016932 -0.000010886 24 6 -0.000064166 0.000027771 0.000030806 25 6 -0.000049815 0.000030314 0.000025795 26 6 0.000011605 -0.000029028 0.000019690 27 6 0.000062385 -0.000038603 -0.000023468 28 6 -0.000166621 0.000050938 0.000094239 29 6 0.000103411 -0.000018785 -0.000064783 30 6 -0.000010475 -0.000003098 0.000037256 31 6 -0.000044571 0.000041357 -0.000003110 32 1 0.000011817 0.000009177 0.000002771 33 1 0.000008733 0.000025248 -0.000022912 34 1 -0.000019227 -0.000013726 0.000040706 35 1 -0.000000393 0.000067531 -0.000014387 36 1 -0.000003897 0.000000708 -0.000000525 37 1 -0.000009631 0.000006247 0.000007877 38 1 0.000015282 -0.000008528 0.000008569 39 1 0.000006614 -0.000004356 0.000009552 40 1 0.000004777 -0.000000868 -0.000007597 41 1 -0.000008734 0.000014353 0.000002593 42 1 -0.000008805 -0.000000906 0.000015647 43 1 -0.000013183 0.000002829 0.000002364 44 1 -0.000012444 0.000035200 -0.000012531 45 1 0.000025598 -0.000010146 0.000031895 46 1 0.000016703 0.000010891 0.000007341 47 1 -0.000004899 -0.000022494 -0.000004279 48 1 0.000004777 -0.000007567 -0.000008980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166621 RMS 0.000043514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111568 RMS 0.000022248 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= -6.24D-07 DEPred=-6.44D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 2.47D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00234 0.00287 0.00408 0.00710 Eigenvalues --- 0.00843 0.01017 0.01264 0.01518 0.01582 Eigenvalues --- 0.01761 0.01833 0.01981 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02141 0.02155 0.02158 Eigenvalues --- 0.02162 0.02188 0.02191 0.02194 0.02205 Eigenvalues --- 0.02228 0.02238 0.02261 0.02276 0.02285 Eigenvalues --- 0.02327 0.02423 0.02472 0.02508 0.02780 Eigenvalues --- 0.03861 0.04336 0.04563 0.05036 0.05410 Eigenvalues --- 0.05480 0.05538 0.05656 0.05787 0.06060 Eigenvalues --- 0.06867 0.08071 0.08665 0.09724 0.12843 Eigenvalues --- 0.15699 0.15936 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16020 0.16129 0.16300 0.16657 0.18228 Eigenvalues --- 0.18334 0.19569 0.21009 0.22041 0.22219 Eigenvalues --- 0.22353 0.22968 0.23172 0.23587 0.23699 Eigenvalues --- 0.24299 0.24469 0.24689 0.24969 0.25000 Eigenvalues --- 0.25035 0.25092 0.25399 0.25737 0.26691 Eigenvalues --- 0.26920 0.27635 0.28407 0.28995 0.29239 Eigenvalues --- 0.30230 0.32163 0.33724 0.34585 0.34716 Eigenvalues --- 0.34767 0.34871 0.35031 0.35247 0.35542 Eigenvalues --- 0.35641 0.35654 0.35667 0.35691 0.35766 Eigenvalues --- 0.35859 0.35998 0.36140 0.36248 0.37064 Eigenvalues --- 0.37374 0.37661 0.41357 0.41542 0.42172 Eigenvalues --- 0.42758 0.43072 0.43814 0.45193 0.46073 Eigenvalues --- 0.46297 0.46402 0.46736 0.47057 0.47209 Eigenvalues --- 0.48061 0.48364 0.49045 0.49550 0.50929 Eigenvalues --- 0.51368 0.53036 0.53880 0.56348 0.59804 Eigenvalues --- 0.63648 0.72568 1.34532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.43297064D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19178 0.46040 -0.47184 -0.35404 -0.07677 RFO-DIIS coefs: 0.04130 0.14416 0.04147 0.03627 -0.01273 Iteration 1 RMS(Cart)= 0.00382927 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30664 0.00001 0.00030 -0.00008 0.00022 3.30686 R2 3.25974 -0.00000 -0.00008 0.00001 -0.00007 3.25967 R3 2.58501 -0.00002 -0.00002 -0.00001 -0.00003 2.58498 R4 2.56989 0.00008 -0.00010 0.00009 -0.00001 2.56988 R5 2.67657 0.00001 0.00005 -0.00003 0.00002 2.67659 R6 1.84345 0.00005 0.00002 0.00000 0.00003 1.84348 R7 2.57056 0.00005 -0.00004 0.00007 0.00003 2.57059 R8 2.55004 -0.00008 0.00006 -0.00008 -0.00002 2.55002 R9 2.75109 -0.00003 0.00009 -0.00007 0.00002 2.75111 R10 2.49746 0.00001 -0.00009 0.00005 -0.00005 2.49741 R11 2.57393 -0.00004 0.00016 -0.00011 0.00005 2.57398 R12 2.50093 0.00005 -0.00007 0.00006 -0.00001 2.50091 R13 2.46203 -0.00007 -0.00009 -0.00005 -0.00013 2.46190 R14 2.61595 0.00001 0.00004 0.00001 0.00006 2.61601 R15 2.18575 -0.00011 0.00009 -0.00009 0.00000 2.18575 R16 2.03991 0.00001 -0.00003 0.00003 -0.00000 2.03990 R17 2.03827 0.00002 -0.00003 0.00003 0.00001 2.03828 R18 2.95237 -0.00003 -0.00002 0.00000 -0.00001 2.95236 R19 2.05825 0.00003 -0.00003 0.00005 0.00002 2.05827 R20 2.05682 0.00003 -0.00005 0.00005 0.00000 2.05682 R21 2.97816 -0.00010 0.00032 -0.00033 -0.00001 2.97815 R22 2.89685 -0.00003 -0.00017 0.00009 -0.00008 2.89676 R23 2.91457 0.00001 -0.00003 0.00002 -0.00001 2.91455 R24 2.85475 0.00001 -0.00003 0.00004 0.00002 2.85477 R25 2.06131 0.00004 -0.00005 0.00006 0.00002 2.06133 R26 2.06136 0.00001 -0.00002 0.00002 -0.00000 2.06136 R27 2.06315 0.00002 0.00002 -0.00000 0.00002 2.06317 R28 2.06179 0.00001 -0.00004 0.00005 0.00000 2.06180 R29 2.59095 0.00001 -0.00000 0.00002 0.00002 2.59098 R30 2.03718 0.00000 -0.00003 0.00002 -0.00001 2.03717 R31 2.78451 -0.00003 0.00007 -0.00007 0.00000 2.78451 R32 2.69981 0.00006 -0.00009 0.00010 0.00001 2.69981 R33 2.65486 -0.00004 0.00005 -0.00003 0.00001 2.65487 R34 2.65311 -0.00007 0.00004 -0.00005 -0.00001 2.65310 R35 2.61884 -0.00000 0.00005 -0.00007 -0.00002 2.61883 R36 2.04599 0.00001 -0.00005 0.00004 -0.00001 2.04598 R37 2.65309 -0.00006 -0.00000 -0.00002 -0.00002 2.65307 R38 2.04593 0.00001 -0.00005 0.00004 -0.00001 2.04592 R39 2.65023 -0.00004 0.00001 -0.00004 -0.00003 2.65020 R40 2.62183 0.00000 0.00006 -0.00005 0.00001 2.62184 R41 2.04618 0.00000 -0.00005 0.00004 -0.00001 2.04617 R42 2.04386 0.00001 -0.00003 0.00001 -0.00001 2.04385 R43 2.64320 0.00001 0.00002 0.00001 0.00003 2.64323 R44 2.63809 0.00002 -0.00015 0.00012 -0.00003 2.63806 R45 2.61601 -0.00002 -0.00003 -0.00000 -0.00003 2.61597 R46 2.04148 -0.00001 0.00005 -0.00005 -0.00000 2.04148 R47 2.61601 -0.00004 0.00011 -0.00009 0.00002 2.61603 R48 2.63089 0.00005 -0.00009 0.00007 -0.00002 2.63086 R49 2.04503 -0.00002 0.00004 -0.00004 -0.00000 2.04503 R50 2.61629 -0.00001 0.00008 -0.00005 0.00004 2.61633 R51 2.04558 0.00001 -0.00002 0.00002 0.00000 2.04559 A1 1.55933 0.00000 -0.00012 0.00008 -0.00004 1.55929 A2 1.87493 -0.00002 0.00014 -0.00023 -0.00009 1.87484 A3 1.90612 -0.00001 0.00012 -0.00009 0.00003 1.90614 A4 2.11510 0.00003 -0.00032 0.00020 -0.00012 2.11498 A5 2.26194 -0.00001 0.00021 -0.00011 0.00010 2.26204 A6 1.79473 0.00002 -0.00021 0.00016 -0.00006 1.79467 A7 1.79296 0.00002 -0.00022 0.00016 -0.00006 1.79290 A8 1.96721 0.00004 0.00009 0.00002 0.00011 1.96731 A9 2.00285 -0.00003 0.00027 -0.00020 0.00007 2.00292 A10 2.12565 0.00002 -0.00007 0.00010 0.00003 2.12568 A11 2.15466 0.00001 -0.00019 0.00010 -0.00010 2.15457 A12 1.92812 0.00000 0.00005 -0.00003 0.00002 1.92814 A13 2.15002 0.00003 -0.00025 0.00020 -0.00005 2.14997 A14 2.20500 -0.00003 0.00020 -0.00017 0.00002 2.20503 A15 1.98761 -0.00000 -0.00004 0.00001 -0.00003 1.98758 A16 1.89264 -0.00001 0.00006 -0.00007 -0.00001 1.89263 A17 1.85425 -0.00001 -0.00009 -0.00000 -0.00009 1.85416 A18 1.92730 0.00000 0.00004 -0.00004 -0.00000 1.92730 A19 1.90765 0.00001 0.00004 0.00006 0.00010 1.90774 A20 1.89094 0.00001 -0.00001 0.00006 0.00005 1.89099 A21 1.91511 0.00001 0.00010 -0.00001 0.00008 1.91519 A22 1.92457 0.00002 0.00002 -0.00007 -0.00005 1.92452 A23 1.86641 -0.00002 0.00003 -0.00005 -0.00002 1.86639 A24 1.90049 -0.00003 -0.00012 0.00002 -0.00010 1.90039 A25 1.92478 0.00002 -0.00017 0.00016 -0.00001 1.92477 A26 1.93245 0.00001 0.00015 -0.00005 0.00009 1.93255 A27 1.95961 0.00002 0.00005 -0.00002 0.00002 1.95964 A28 1.93467 0.00004 -0.00020 0.00026 0.00005 1.93473 A29 1.87909 -0.00004 0.00013 -0.00021 -0.00008 1.87901 A30 1.91385 -0.00005 0.00017 -0.00015 0.00002 1.91387 A31 1.89247 0.00002 -0.00002 0.00005 0.00003 1.89250 A32 1.88172 0.00001 -0.00013 0.00007 -0.00006 1.88166 A33 1.93567 -0.00004 0.00027 -0.00030 -0.00002 1.93565 A34 1.91854 0.00003 -0.00012 0.00018 0.00006 1.91860 A35 1.93295 0.00002 -0.00017 0.00014 -0.00003 1.93292 A36 1.89261 0.00000 0.00001 -0.00000 0.00001 1.89261 A37 1.89611 0.00000 0.00010 -0.00009 0.00001 1.89612 A38 1.88677 -0.00001 -0.00010 0.00007 -0.00003 1.88674 A39 1.97951 -0.00001 -0.00002 -0.00003 -0.00005 1.97946 A40 2.13593 -0.00002 -0.00051 0.00018 -0.00032 2.13561 A41 2.16751 0.00003 0.00052 -0.00015 0.00037 2.16788 A42 1.93109 -0.00000 0.00020 -0.00010 0.00010 1.93118 A43 2.10075 -0.00000 -0.00009 0.00000 -0.00008 2.10067 A44 2.25118 0.00001 -0.00010 0.00010 -0.00000 2.25118 A45 1.98759 -0.00002 -0.00015 0.00004 -0.00011 1.98748 A46 2.08999 -0.00002 0.00008 -0.00011 -0.00003 2.08995 A47 2.20550 0.00004 0.00007 0.00008 0.00014 2.20565 A48 2.11551 0.00001 0.00007 -0.00001 0.00006 2.11557 A49 2.09796 0.00001 0.00003 0.00000 0.00004 2.09800 A50 2.06972 -0.00002 -0.00011 0.00001 -0.00010 2.06961 A51 2.11139 0.00001 0.00006 -0.00002 0.00005 2.11144 A52 2.09966 -0.00000 0.00001 0.00006 0.00007 2.09973 A53 2.07206 -0.00001 -0.00007 -0.00004 -0.00011 2.07194 A54 2.09231 0.00003 -0.00002 0.00006 0.00004 2.09235 A55 2.09752 0.00000 -0.00001 0.00001 -0.00000 2.09752 A56 2.09333 -0.00003 0.00004 -0.00007 -0.00004 2.09329 A57 2.09593 0.00002 -0.00003 0.00004 0.00001 2.09594 A58 2.09774 0.00003 -0.00000 0.00005 0.00005 2.09780 A59 2.08951 -0.00005 0.00003 -0.00009 -0.00006 2.08945 A60 2.09274 0.00003 -0.00005 0.00008 0.00002 2.09276 A61 2.09309 -0.00003 0.00006 -0.00007 -0.00001 2.09308 A62 2.09735 -0.00000 -0.00001 -0.00001 -0.00002 2.09734 A63 2.11067 -0.00000 0.00009 -0.00003 0.00006 2.11073 A64 2.08496 0.00000 -0.00006 0.00008 0.00002 2.08498 A65 2.08753 -0.00000 -0.00003 -0.00004 -0.00007 2.08746 A66 2.10027 0.00000 -0.00004 0.00002 -0.00002 2.10026 A67 2.14935 -0.00001 0.00003 -0.00001 0.00002 2.14937 A68 2.03352 0.00001 0.00000 -0.00001 -0.00000 2.03351 A69 2.09328 -0.00003 0.00012 -0.00011 0.00002 2.09330 A70 2.09027 0.00001 0.00007 -0.00004 0.00004 2.09030 A71 2.09964 0.00002 -0.00019 0.00014 -0.00005 2.09958 A72 2.06529 -0.00001 0.00004 -0.00004 0.00000 2.06529 A73 2.07152 -0.00004 0.00014 -0.00014 -0.00000 2.07152 A74 2.14638 0.00005 -0.00018 0.00017 -0.00000 2.14637 A75 2.05587 -0.00002 0.00007 -0.00008 -0.00001 2.05585 A76 2.10675 0.00002 -0.00002 0.00005 0.00003 2.10678 A77 2.12057 0.00001 -0.00005 0.00003 -0.00002 2.12055 A78 2.08044 0.00000 0.00003 -0.00001 0.00002 2.08046 A79 2.11728 0.00001 -0.00008 0.00006 -0.00002 2.11726 A80 2.08547 -0.00001 0.00004 -0.00004 -0.00000 2.08546 A81 2.08265 -0.00001 0.00004 -0.00002 0.00002 2.08267 A82 2.04365 0.00001 0.00001 -0.00001 -0.00000 2.04364 A83 2.15689 -0.00001 -0.00005 0.00003 -0.00002 2.15687 A84 3.14068 0.00002 -0.00023 0.00023 0.00000 3.14069 A85 3.14291 -0.00002 0.00021 -0.00026 -0.00005 3.14286 D1 -0.00058 -0.00002 -0.00012 -0.00011 -0.00023 -0.00081 D2 3.11838 -0.00001 -0.00030 0.00003 -0.00026 3.11812 D3 0.00610 0.00002 -0.00002 0.00017 0.00015 0.00625 D4 -3.11749 0.00000 -0.00052 0.00007 -0.00045 -3.11794 D5 1.30832 -0.00001 -0.00151 0.00034 -0.00116 1.30716 D6 -0.78501 0.00001 -0.00144 0.00037 -0.00106 -0.78607 D7 -2.88722 0.00000 -0.00164 0.00051 -0.00114 -2.88835 D8 -0.00393 0.00000 0.00010 -0.00001 0.00009 -0.00384 D9 -3.13798 -0.00001 -0.00063 0.00001 -0.00062 -3.13861 D10 0.00359 0.00000 -0.00012 0.00000 -0.00012 0.00347 D11 -3.12831 -0.00000 0.00036 -0.00029 0.00007 -3.12824 D12 3.13681 0.00001 0.00070 -0.00002 0.00068 3.13749 D13 0.00491 0.00001 0.00117 -0.00031 0.00087 0.00577 D14 -1.62410 -0.00001 0.00034 -0.00055 -0.00020 -1.62430 D15 2.50596 -0.00000 0.00028 -0.00044 -0.00017 2.50580 D16 0.47661 -0.00000 0.00030 -0.00047 -0.00017 0.47645 D17 1.52673 -0.00002 -0.00056 -0.00052 -0.00108 1.52565 D18 -0.62639 -0.00002 -0.00062 -0.00042 -0.00105 -0.62744 D19 -2.65574 -0.00002 -0.00060 -0.00045 -0.00105 -2.65678 D20 0.00314 -0.00000 -0.00006 0.00001 -0.00004 0.00309 D21 3.13776 -0.00000 0.00004 -0.00012 -0.00009 3.13767 D22 -0.00108 0.00000 -0.00001 -0.00001 -0.00003 -0.00111 D23 -3.13557 0.00000 -0.00011 0.00013 0.00002 -3.13556 D24 -0.00155 -0.00000 0.00008 0.00001 0.00009 -0.00147 D25 3.12997 0.00000 -0.00042 0.00031 -0.00011 3.12986 D26 -0.00512 0.00001 0.00022 0.00002 0.00024 -0.00488 D27 -3.12362 0.00000 0.00042 -0.00013 0.00029 -3.12333 D28 0.01009 0.00000 -0.00024 0.00012 -0.00012 0.00997 D29 3.13698 0.00000 -0.00009 0.00018 0.00009 3.13708 D30 0.94825 -0.00000 -0.00030 0.00013 -0.00017 0.94808 D31 3.05620 0.00000 -0.00028 0.00004 -0.00024 3.05596 D32 -1.10332 0.00001 -0.00028 0.00009 -0.00019 -1.10350 D33 3.08241 -0.00002 -0.00022 0.00001 -0.00021 3.08220 D34 -1.09283 -0.00001 -0.00020 -0.00008 -0.00028 -1.09310 D35 1.03084 -0.00001 -0.00020 -0.00003 -0.00023 1.03062 D36 -1.12220 0.00000 -0.00018 0.00009 -0.00009 -1.12230 D37 0.98575 0.00001 -0.00017 0.00000 -0.00016 0.98558 D38 3.10941 0.00001 -0.00017 0.00005 -0.00011 3.10930 D39 -1.08711 0.00002 -0.00011 -0.00005 -0.00016 -1.08727 D40 1.06006 -0.00000 -0.00000 -0.00007 -0.00008 1.05998 D41 3.11431 0.00000 -0.00020 0.00004 -0.00016 3.11415 D42 3.09394 0.00002 -0.00017 -0.00000 -0.00017 3.09377 D43 -1.04208 -0.00000 -0.00006 -0.00002 -0.00009 -1.04216 D44 1.01218 0.00001 -0.00026 0.00009 -0.00018 1.01200 D45 0.97495 0.00001 0.00003 -0.00019 -0.00016 0.97479 D46 3.12212 -0.00001 0.00013 -0.00021 -0.00007 3.12205 D47 -1.10681 -0.00000 -0.00006 -0.00010 -0.00016 -1.10697 D48 -0.01627 0.00000 -0.00036 0.00019 -0.00017 -0.01644 D49 3.13553 0.00000 0.00003 -0.00011 -0.00008 3.13545 D50 2.06514 0.00001 -0.00032 0.00024 -0.00009 2.06505 D51 -1.06624 0.00001 0.00006 -0.00006 0.00001 -1.06623 D52 -2.11344 -0.00001 -0.00049 0.00033 -0.00015 -2.11359 D53 1.03837 -0.00001 -0.00010 0.00004 -0.00006 1.03831 D54 1.03347 0.00001 0.00019 -0.00036 -0.00017 1.03330 D55 3.12623 0.00001 0.00030 -0.00044 -0.00014 3.12609 D56 -1.07318 0.00003 -0.00001 -0.00015 -0.00015 -1.07334 D57 -1.12537 -0.00002 0.00029 -0.00057 -0.00027 -1.12564 D58 0.96739 -0.00002 0.00040 -0.00065 -0.00024 0.96715 D59 3.05117 -0.00001 0.00010 -0.00035 -0.00026 3.05091 D60 3.10738 -0.00001 0.00037 -0.00060 -0.00023 3.10715 D61 -1.08304 -0.00001 0.00048 -0.00068 -0.00020 -1.08325 D62 1.00073 0.00000 0.00017 -0.00039 -0.00022 1.00051 D63 2.32041 -0.00001 0.00180 -0.00005 0.00175 2.32216 D64 -0.84628 0.00000 0.00159 0.00011 0.00170 -0.84458 D65 -1.78939 0.00001 0.00184 -0.00001 0.00184 -1.78755 D66 1.32711 0.00002 0.00163 0.00015 0.00179 1.32889 D67 0.26776 0.00001 0.00184 0.00001 0.00185 0.26961 D68 -2.89893 0.00002 0.00163 0.00017 0.00180 -2.89713 D69 -0.01030 -0.00002 0.00014 -0.00020 -0.00005 -0.01036 D70 -3.13604 -0.00002 -0.00002 -0.00026 -0.00028 -3.13633 D71 3.11130 0.00000 0.00070 -0.00009 0.00062 3.11191 D72 -0.01444 0.00000 0.00054 -0.00015 0.00039 -0.01405 D73 2.90750 0.00001 0.00447 0.00017 0.00463 2.91213 D74 -0.23747 0.00001 0.00447 0.00023 0.00470 -0.23277 D75 -0.25079 0.00001 0.00464 0.00024 0.00488 -0.24592 D76 2.88743 0.00001 0.00464 0.00031 0.00494 2.89237 D77 3.12957 0.00000 0.00023 0.00004 0.00027 3.12984 D78 -0.02602 0.00000 0.00059 -0.00008 0.00052 -0.02550 D79 -0.00870 0.00000 0.00023 -0.00003 0.00021 -0.00850 D80 3.11889 -0.00000 0.00059 -0.00014 0.00045 3.11935 D81 -3.13135 -0.00000 -0.00016 -0.00006 -0.00022 -3.13156 D82 0.00299 -0.00000 -0.00009 -0.00004 -0.00013 0.00286 D83 0.00696 -0.00000 -0.00016 0.00001 -0.00015 0.00681 D84 3.14130 0.00000 -0.00009 0.00002 -0.00007 3.14123 D85 0.00478 -0.00000 -0.00013 0.00000 -0.00012 0.00465 D86 3.13866 -0.00000 0.00001 0.00001 0.00001 3.13867 D87 -3.12304 0.00000 -0.00048 0.00012 -0.00037 -3.12340 D88 0.01084 0.00000 -0.00035 0.00012 -0.00023 0.01061 D89 3.14049 0.00000 -0.00008 0.00011 0.00002 3.14052 D90 0.00103 0.00000 -0.00005 0.00004 -0.00001 0.00102 D91 0.00660 0.00000 -0.00022 0.00011 -0.00011 0.00649 D92 -3.13287 0.00000 -0.00019 0.00003 -0.00015 -3.13302 D93 3.14098 -0.00000 0.00015 -0.00013 0.00003 3.14101 D94 0.00156 -0.00000 0.00008 -0.00009 -0.00002 0.00154 D95 -0.00274 -0.00000 0.00012 -0.00005 0.00007 -0.00268 D96 3.14102 -0.00000 0.00004 -0.00002 0.00002 3.14104 D97 -0.00133 0.00000 -0.00001 0.00003 0.00002 -0.00131 D98 -3.13566 -0.00000 -0.00008 0.00002 -0.00007 -3.13572 D99 3.13809 0.00000 0.00007 -0.00001 0.00006 3.13815 D100 0.00376 -0.00000 -0.00001 -0.00002 -0.00002 0.00374 D101 -3.13313 0.00000 0.00024 -0.00012 0.00011 -3.13302 D102 0.00976 -0.00000 0.00043 -0.00031 0.00011 0.00987 D103 -0.00109 -0.00000 -0.00012 0.00015 0.00002 -0.00107 D104 -3.14139 -0.00000 0.00006 -0.00004 0.00003 -3.14137 D105 -0.00683 -0.00000 -0.00030 0.00016 -0.00014 -0.00698 D106 3.13416 -0.00000 -0.00015 0.00003 -0.00012 3.13404 D107 -3.13858 -0.00000 0.00007 -0.00013 -0.00005 -3.13863 D108 0.00241 -0.00000 0.00022 -0.00025 -0.00003 0.00239 D109 3.14113 0.00000 0.00000 -0.00002 -0.00002 3.14111 D110 -0.00069 0.00000 -0.00009 0.00009 0.00000 -0.00068 D111 -0.00177 0.00000 -0.00019 0.00017 -0.00002 -0.00179 D112 3.13960 0.00001 -0.00027 0.00028 0.00000 3.13960 D113 -3.14057 -0.00000 0.00012 -0.00013 -0.00001 -3.14058 D114 0.00045 0.00000 -0.00004 0.00007 0.00003 0.00049 D115 0.00124 -0.00000 0.00020 -0.00024 -0.00003 0.00121 D116 -3.14092 0.00000 0.00005 -0.00004 0.00001 -3.14091 D117 0.00003 0.00000 -0.00010 0.00014 0.00003 0.00006 D118 -3.14112 0.00000 -0.00019 0.00023 0.00004 -3.14108 D119 -3.14100 -0.00000 0.00005 -0.00007 -0.00001 -3.14101 D120 0.00104 0.00000 -0.00003 0.00003 -0.00001 0.00104 D121 3.13910 0.00000 0.00004 -0.00001 0.00002 3.13912 D122 -0.00191 -0.00000 -0.00011 0.00011 -0.00000 -0.00191 D123 -0.00293 -0.00000 0.00012 -0.00011 0.00002 -0.00291 D124 3.13925 -0.00000 -0.00003 0.00002 -0.00001 3.13924 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.024722 0.001800 NO RMS Displacement 0.003829 0.001200 NO Predicted change in Energy=-3.087978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936230 8.067009 6.755742 2 9 0 -1.998631 10.801803 2.728905 3 9 0 2.420518 9.290088 -0.061385 4 8 0 1.113078 8.453503 4.483829 5 7 0 1.107470 11.293006 5.060731 6 7 0 2.112189 11.106728 5.958646 7 7 0 2.631191 12.784242 4.535200 8 7 0 -0.480217 7.372309 6.517635 9 7 0 3.723390 4.039436 11.963167 10 6 0 2.998407 12.019507 5.600860 11 6 0 1.439416 12.299377 4.225305 12 6 0 -0.097954 10.477561 5.098537 13 6 0 -0.038754 9.218132 4.175938 14 6 0 -1.340605 8.359040 4.401383 15 6 0 -1.395234 7.126359 3.476046 16 6 0 -1.451200 7.918265 5.842090 17 6 0 -2.152744 7.339862 8.109566 18 6 0 -0.848693 7.040446 7.810102 19 6 0 2.954641 4.548311 11.264665 20 6 0 0.131329 6.407145 8.709931 21 6 0 -0.107609 6.305162 10.090599 22 6 0 0.811297 5.696215 10.930423 23 6 0 2.003661 5.175813 10.402687 24 6 0 2.257599 5.277051 9.027163 25 6 0 1.329612 5.887006 8.195461 26 6 0 0.085009 9.640472 2.707573 27 6 0 1.207307 9.271749 1.958606 28 6 0 1.315352 9.666260 0.636104 29 6 0 0.350741 10.424199 -0.005348 30 6 0 -0.772306 10.799975 0.726608 31 6 0 -0.879071 10.406320 2.049665 32 1 0 3.933155 12.141531 6.126801 33 1 0 0.796046 12.643856 3.431067 34 1 0 0.939929 7.990276 5.324717 35 1 0 -2.198984 8.994717 4.180111 36 1 0 -2.695939 7.164846 9.024140 37 1 0 -1.012966 6.715098 10.520123 38 1 0 0.615230 5.627106 11.992932 39 1 0 3.176345 4.877308 8.616628 40 1 0 1.527994 5.957543 7.134596 41 1 0 1.985922 8.678586 2.415745 42 1 0 0.472588 10.711795 -1.041474 43 1 0 -1.561555 11.392228 0.281543 44 1 0 -0.946991 11.105175 4.831008 45 1 0 -0.218639 10.160634 6.132781 46 1 0 -0.533313 6.478175 3.639900 47 1 0 -2.302104 6.551815 3.674735 48 1 0 -1.409038 7.429968 2.428175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.957178 0.000000 3 F 8.755791 5.440576 0.000000 4 O 4.659169 4.275161 4.802941 0.000000 5 N 5.443494 3.914915 5.654365 2.897521 0.000000 6 N 5.946578 5.236702 6.295714 3.195764 1.360298 7 N 7.627534 5.350516 5.777723 4.589402 2.195836 8 N 2.563455 5.331181 7.441481 2.800703 4.473833 9 N 9.364249 12.796200 13.185472 9.068528 10.348958 10 C 7.223289 5.890783 6.312266 4.185524 2.096470 11 C 6.592596 4.037587 5.328611 3.868343 1.349410 12 C 4.075893 3.054973 5.863240 2.437473 1.455825 13 C 4.046707 2.905691 4.899806 1.416393 2.530176 14 C 2.859075 3.032701 5.910092 2.456884 3.877624 15 C 3.743781 3.798842 5.635167 3.011406 5.112309 16 C 1.749914 4.278597 7.191878 2.950741 4.306529 17 C 1.724943 6.400023 9.564650 5.005173 5.962528 18 C 2.554078 6.425631 8.815267 4.112100 5.428617 19 C 8.210602 11.683333 12.290205 8.038757 9.348356 20 C 3.997989 7.721556 9.512504 4.797015 6.175853 21 C 4.714496 8.831212 10.879522 6.127097 7.187112 22 C 6.090368 10.061194 11.675845 7.017997 8.115730 23 C 6.786880 10.322647 11.251570 6.824168 8.170661 24 C 6.318154 9.397150 9.936433 5.660535 7.297061 25 C 5.002260 8.069428 8.997030 4.517743 6.253057 26 C 5.290685 2.385519 3.639299 2.370845 3.051827 27 C 6.452349 3.634895 2.356391 2.656155 3.703867 28 C 7.621255 4.080656 1.359922 4.039391 4.718775 29 C 7.878632 3.624675 2.360789 4.961603 5.195442 30 C 6.964347 2.347992 3.618676 4.814283 4.749870 31 C 5.643708 1.367914 4.073057 3.702338 3.714711 32 H 8.011600 6.966107 6.979429 4.924809 3.137036 33 H 6.777232 3.420001 5.107238 4.332190 2.139529 34 H 4.132593 4.824734 5.735132 0.975526 3.317497 35 H 2.835145 2.326307 6.278322 3.369705 4.121925 36 H 2.453012 7.303676 10.641501 6.064954 6.871407 37 H 4.438149 8.853009 11.418743 6.631663 7.433603 38 H 6.781899 10.928493 12.727256 8.038843 8.966612 39 H 7.141475 9.825747 9.764825 5.841770 7.621407 40 H 4.952037 7.437342 7.980263 3.664497 5.739767 41 H 6.590688 4.525790 2.588239 2.255990 3.821364 42 H 8.911313 4.508966 2.603124 6.003256 6.162612 43 H 7.406892 2.555233 4.515915 5.783508 5.474867 44 H 4.110003 2.369983 6.210488 3.375763 2.075780 45 H 3.486638 3.894335 6.789012 2.721545 2.046979 46 H 4.243451 4.655194 5.507403 2.706426 5.281433 47 H 3.491495 4.364526 6.615126 3.991807 6.002089 48 H 4.633139 3.436180 4.931881 3.410924 5.309070 6 7 8 9 10 6 N 0.000000 7 N 2.260446 0.000000 8 N 4.580276 6.549804 0.000000 9 N 9.412591 11.525590 7.644094 0.000000 10 C 1.321574 1.362094 5.876883 10.231621 0.000000 11 C 2.208960 1.323426 5.763312 11.546327 2.097840 12 C 2.453644 3.617507 3.435485 10.157523 3.495337 13 C 3.372150 4.469320 3.014215 10.080354 4.370635 14 C 4.679385 5.947730 2.488459 10.073907 5.802137 15 C 5.857359 7.024639 3.185751 10.380782 6.910993 16 C 4.783056 6.484722 1.302781 8.904453 6.056186 17 C 6.083206 8.081052 2.309251 7.763505 7.397773 18 C 5.359978 7.471665 1.384333 6.867165 6.668732 19 C 8.477995 10.640530 6.504423 1.156647 9.375466 20 C 5.794779 8.021538 2.472184 5.393746 7.027451 21 C 6.712346 8.963368 3.747495 4.828724 7.903090 22 C 7.462208 9.718592 4.893874 3.505961 8.554047 23 C 7.411952 9.628572 5.107629 2.585327 8.419217 24 C 6.589543 8.756439 4.264209 3.507186 7.599280 25 C 5.732475 7.916027 2.880401 4.831076 6.864721 26 C 4.102297 4.439206 4.469968 11.413827 4.745399 27 C 4.492914 4.583000 5.219229 11.567152 4.901452 28 C 5.571297 5.162964 6.563436 12.874865 5.746238 29 C 6.256018 5.602395 7.249401 13.978029 6.401931 30 C 5.982360 5.479643 6.735741 13.862772 6.282028 31 C 4.971754 4.914706 5.415446 12.649007 5.499836 32 H 2.101192 2.154386 6.509691 9.987548 1.079470 33 H 3.237846 2.146293 6.240589 12.466038 3.154078 34 H 3.389445 5.144494 1.954931 8.211322 4.533022 35 H 5.119569 6.149568 3.324212 10.963817 6.179058 36 H 6.932084 8.950224 3.351870 7.721001 8.228740 37 H 7.061168 9.270043 4.090924 5.628021 8.272063 38 H 8.287325 10.531214 5.850181 3.490306 9.348845 39 H 6.855872 8.914868 4.899107 3.492937 7.754839 40 H 5.313968 7.387674 2.532808 5.640390 6.423540 41 H 4.296972 4.665284 4.961220 10.756104 4.725658 42 H 7.200412 6.328814 8.318662 14.973602 7.225682 43 H 6.768116 6.132733 7.497858 14.780207 7.034335 44 H 3.260391 3.963604 4.122726 11.072706 4.122480 45 H 2.521543 4.190121 2.826887 9.327489 3.753363 46 H 5.813671 7.112112 3.013910 9.661457 6.857462 47 H 6.741622 7.995058 3.474847 10.550675 7.855001 48 H 6.195307 7.030736 4.194010 11.346964 7.110230 11 12 13 14 15 11 C 0.000000 12 C 2.538711 0.000000 13 C 3.417821 1.562324 0.000000 14 C 4.825534 2.553104 1.575970 0.000000 15 C 5.946155 3.942838 2.589479 1.542315 0.000000 16 C 5.492158 2.989004 2.541794 1.510679 2.495678 17 C 7.251751 4.809742 4.844613 3.930511 4.699884 18 C 6.763325 4.441842 4.313405 3.687822 4.369225 19 C 10.579581 9.082703 9.000982 8.948488 9.286029 20 C 7.519400 5.446378 5.337384 4.953794 5.499202 21 C 8.527930 6.506128 6.593432 6.172996 6.788569 22 C 9.431590 7.595980 7.664825 7.372224 7.904545 23 C 9.445824 7.788410 7.699623 7.571836 7.958359 24 C 8.546363 6.930226 6.658808 6.621448 6.897683 25 C 7.542725 5.718573 5.396794 5.256999 5.588709 26 C 3.347792 2.539863 1.532901 2.558014 3.017024 27 C 3.789239 3.607888 2.544033 3.645827 3.698451 28 C 4.453208 4.750679 3.816392 4.789599 4.675858 29 C 4.753939 5.123847 4.369148 5.152165 5.103359 30 C 4.402364 4.435365 3.864998 4.448044 4.630649 31 C 3.700332 3.148148 2.576618 3.151975 3.613742 32 H 3.139957 4.480620 5.303601 6.715419 7.782685 33 H 1.078612 2.876199 3.603791 4.885329 5.936877 34 H 4.475103 2.704616 1.945544 2.487844 3.101117 35 H 4.915362 2.730689 2.171756 1.090807 2.152320 36 H 8.154348 5.756211 5.897599 4.963156 5.698655 37 H 8.764878 6.662355 6.889336 6.344200 7.066420 38 H 10.272999 8.459801 8.627198 8.301830 8.878461 39 H 8.797031 7.379759 6.992806 7.091798 7.237621 40 H 6.977871 5.217261 4.673306 4.633196 4.826633 41 H 4.084521 3.843985 2.736549 3.887241 3.868573 42 H 5.585171 6.170909 5.451045 6.200630 6.062351 43 H 5.038056 5.116851 4.712953 5.120754 5.331992 44 H 2.736409 1.089190 2.194298 2.807270 4.227034 45 H 3.310866 1.088425 2.179427 2.739031 4.201124 46 H 6.174201 4.279282 2.835364 2.183857 1.090825 47 H 6.880158 4.721967 3.533158 2.172224 1.091784 48 H 5.920685 4.258826 2.851295 2.182065 1.091056 16 17 18 19 20 16 C 0.000000 17 C 2.442982 0.000000 18 C 2.237555 1.371086 0.000000 19 C 7.757084 6.620634 5.710525 0.000000 20 C 3.607270 2.539171 1.473501 4.237101 0.000000 21 C 4.738900 3.029469 2.508091 3.720528 1.404897 22 C 5.995627 4.409575 3.781393 2.454247 2.428654 23 C 6.344774 5.217013 4.281855 1.428680 2.808421 24 C 5.556608 4.954624 3.773573 2.454250 2.428739 25 C 4.171006 3.774252 2.494783 3.721940 1.403961 26 C 3.892445 6.283460 5.802391 10.362853 6.817980 27 C 4.897043 7.270243 6.591347 10.581436 7.412427 28 C 6.149113 8.561101 7.940040 11.909953 8.786947 29 C 6.612051 9.035064 8.600562 12.973802 9.599008 30 C 5.910440 8.269586 8.019712 12.807189 9.156799 31 C 4.571677 6.909978 6.671781 11.572806 7.834121 32 H 6.848965 8.001597 7.191707 9.220203 7.349125 33 H 5.761454 7.662641 7.299268 11.470076 8.197855 34 H 2.447521 4.212250 3.206008 7.154661 3.823587 35 H 2.116625 4.263953 4.338121 9.824524 5.713594 36 H 3.498923 1.078025 2.213974 6.617799 2.943855 37 H 4.850119 2.738651 2.734420 4.581618 2.163571 38 H 6.881308 5.067124 4.651523 2.677128 3.408917 39 H 6.193518 5.892409 4.640106 2.677590 3.408993 40 H 3.793495 4.050828 2.697709 4.591158 2.152789 41 H 4.912406 7.165216 6.310121 9.813306 6.943755 42 H 7.673866 10.099694 9.673416 13.985356 10.664726 43 H 6.557459 8.834540 8.724985 13.706356 9.937536 44 H 3.381258 5.136182 5.040504 9.980338 6.187108 45 H 2.575253 3.950341 3.598048 8.240395 4.566494 46 H 2.786757 4.831457 4.219739 8.603909 5.113904 47 H 2.699750 4.506778 4.410490 9.447457 5.594259 48 H 3.448916 5.730569 5.425021 10.267872 6.548233 21 22 23 24 25 21 C 0.000000 22 C 1.385824 0.000000 23 C 2.414599 1.403943 0.000000 24 C 2.789644 2.426909 1.402426 0.000000 25 C 2.414955 2.790174 2.414950 1.387419 0.000000 26 C 8.103732 9.148766 9.101054 7.981028 6.764204 27 C 8.755510 9.666166 9.418778 8.186893 7.097169 28 C 10.134559 11.044833 10.771445 9.516452 8.451440 29 C 10.913510 11.922962 11.773057 10.569554 9.423246 30 C 10.408146 11.518421 11.530989 10.420280 9.183632 31 C 9.059320 10.193640 10.268462 9.210514 7.941869 32 H 8.130355 8.623392 8.398058 7.638107 7.083564 33 H 9.238236 10.223027 10.287540 9.366015 8.284875 34 H 5.162420 6.058317 5.902416 4.775558 3.580052 35 H 6.822128 8.093739 8.424174 7.561486 6.183194 36 H 2.928455 4.253410 5.286103 5.301067 4.304027 37 H 1.082687 2.129414 3.388692 3.872145 3.402567 38 H 2.145023 1.082655 2.158769 3.408181 3.872812 39 H 3.872429 3.408476 2.157383 1.082787 2.146461 40 H 3.396173 3.871725 3.393786 2.139440 1.081557 41 H 8.301771 9.098023 8.721294 7.440100 6.452036 42 H 11.986580 12.984494 12.804690 11.580162 10.456292 43 H 11.144944 12.307462 12.401295 11.334336 10.064611 44 H 7.169937 8.339742 8.654900 7.864104 6.612998 45 H 5.526420 6.633941 6.929586 6.193431 4.991555 46 H 6.467046 7.454607 7.339460 6.185022 4.957127 47 H 6.785276 7.941683 8.105451 7.145936 5.836806 48 H 7.853130 8.956786 8.962175 7.850218 6.568297 26 27 28 29 30 26 C 0.000000 27 C 1.398735 0.000000 28 C 2.409438 1.384314 0.000000 29 C 2.836332 2.432891 1.384344 0.000000 30 C 2.450237 2.787860 2.377356 1.392193 0.000000 31 C 1.396000 2.376661 2.713178 2.394960 1.384501 32 H 5.723167 5.748021 6.567161 7.306584 7.287195 33 H 3.170068 3.702483 4.116743 4.115109 3.629563 34 H 3.209903 3.611698 4.993291 5.889033 5.654093 35 H 2.793205 4.076107 5.036022 5.105152 4.149826 36 H 7.332218 8.342430 9.628431 10.071608 9.260862 37 H 8.414232 9.206826 10.574699 11.242893 10.614004 38 H 10.129469 10.692131 12.074041 12.924425 12.474530 39 H 8.195183 8.216902 9.491371 10.634402 10.626489 40 H 5.936725 6.154484 7.485332 8.503866 8.354810 41 H 2.150315 1.080305 2.142962 3.403332 3.867984 42 H 3.918329 3.407935 2.148875 1.082181 2.164174 43 H 3.415471 3.869828 3.373614 2.162466 1.082478 44 H 2.778373 4.031519 4.978543 5.053530 4.119437 45 H 3.477761 4.499686 5.728088 6.170112 5.471929 46 H 3.354352 3.696020 4.754392 5.444307 5.217504 47 H 4.021631 4.760158 5.658537 5.964557 5.392457 48 H 2.682642 3.233869 3.954089 4.240786 3.828538 31 32 33 34 35 31 C 0.000000 32 H 6.541522 0.000000 33 H 3.117829 4.166624 0.000000 34 H 4.457801 5.180314 5.026173 0.000000 35 H 2.876385 7.162064 4.779905 3.488810 0.000000 36 H 7.902624 8.781051 8.572979 5.252295 5.201924 37 H 9.240763 8.556376 9.416868 5.694921 6.840983 38 H 11.132941 9.373252 11.071269 7.082026 8.961070 39 H 9.494281 7.716278 9.637175 5.052604 8.095054 40 H 7.172315 6.711345 7.678454 2.784508 5.643028 41 H 3.365600 5.436510 4.262634 3.167015 4.552621 42 H 3.387541 8.087263 4.882735 6.939269 6.111514 43 H 2.136364 8.057315 4.128481 6.577560 4.620953 44 H 2.868602 5.154506 2.713955 3.675161 2.538737 45 H 4.143473 4.600150 3.807261 2.589537 3.015634 46 H 4.251907 7.629392 6.310818 2.701018 3.065823 47 H 4.418493 8.725595 6.838923 3.911827 2.496759 48 H 3.046769 8.026062 5.749158 3.771146 2.478252 36 37 38 39 40 36 H 0.000000 37 H 2.296221 0.000000 38 H 4.705551 2.450289 0.000000 39 H 6.315269 4.954906 4.303595 0.000000 40 H 4.782214 4.300252 4.954367 2.465844 0.000000 41 H 8.239060 8.861690 10.144596 7.370059 5.466381 42 H 11.132700 12.322783 13.991788 11.603037 9.516560 43 H 9.777044 11.269649 13.233731 11.591614 9.276068 44 H 6.013931 7.186317 9.151116 8.373718 6.158748 45 H 4.844762 5.634842 7.455842 6.753440 4.660508 46 H 5.842817 6.900990 8.474468 6.410317 4.090593 47 H 5.398801 6.967630 8.863314 7.565692 5.195523 48 H 6.725561 8.133113 9.941456 8.114109 5.739738 41 42 43 44 45 41 H 0.000000 42 H 4.286780 0.000000 43 H 4.950077 2.520139 0.000000 44 H 4.508193 6.054419 4.599752 0.000000 45 H 4.568688 7.228520 6.128395 1.765578 0.000000 46 H 3.561868 6.391450 6.040178 4.795727 4.458024 47 H 4.949280 6.873643 5.957495 4.889415 4.838015 48 H 3.617312 5.133163 4.508968 4.415228 4.753703 46 47 48 46 H 0.000000 47 H 1.770666 0.000000 48 H 1.772309 1.767097 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259207 0.0705877 0.0648510 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8560944542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.001561 -0.001249 0.001734 Rot= 1.000000 0.000053 -0.000032 0.000030 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3615 1044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2823 2706. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269041 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021275 0.000007097 -0.000003256 2 9 0.000010631 -0.000008606 0.000001372 3 9 0.000066262 -0.000021396 -0.000052114 4 8 0.000041868 0.000020511 -0.000042914 5 7 -0.000063622 0.000020407 -0.000018406 6 7 0.000010286 0.000029393 -0.000012825 7 7 0.000043952 -0.000037885 0.000063446 8 7 -0.000046796 0.000024660 -0.000023352 9 7 -0.000065773 0.000052579 -0.000072361 10 6 0.000063166 0.000053090 -0.000020753 11 6 -0.000099029 -0.000111456 0.000036173 12 6 0.000012317 -0.000033364 -0.000029585 13 6 -0.000125836 0.000000966 -0.000006854 14 6 0.000164621 0.000046240 0.000014553 15 6 -0.000062013 -0.000003620 0.000014624 16 6 -0.000009698 -0.000052599 0.000011949 17 6 -0.000002094 -0.000003555 -0.000004197 18 6 0.000016383 -0.000023103 0.000049479 19 6 0.000093866 -0.000088318 0.000109063 20 6 0.000030610 0.000000626 -0.000020670 21 6 0.000022170 -0.000026498 -0.000033353 22 6 0.000008207 0.000010538 -0.000072380 23 6 -0.000002684 0.000012437 -0.000012249 24 6 -0.000062680 0.000026989 0.000025876 25 6 -0.000039765 0.000021881 0.000019092 26 6 0.000025089 -0.000034416 0.000006223 27 6 0.000059457 -0.000041977 -0.000015883 28 6 -0.000173176 0.000060723 0.000082602 29 6 0.000107299 -0.000025844 -0.000060918 30 6 -0.000018537 -0.000001926 0.000047611 31 6 -0.000043341 0.000045391 -0.000025986 32 1 0.000013093 0.000005008 0.000006499 33 1 0.000015576 0.000023319 -0.000024540 34 1 -0.000023196 -0.000009127 0.000022679 35 1 -0.000002417 0.000056435 -0.000014895 36 1 -0.000007184 0.000000407 -0.000002480 37 1 -0.000007464 0.000006226 0.000008874 38 1 0.000012749 -0.000008018 0.000010370 39 1 0.000008965 -0.000004659 0.000006579 40 1 0.000005604 -0.000002601 -0.000004840 41 1 -0.000010703 0.000016010 0.000006720 42 1 -0.000005789 -0.000001400 0.000015402 43 1 -0.000013124 0.000002713 0.000004440 44 1 -0.000013346 0.000027459 -0.000008571 45 1 0.000018946 -0.000013584 0.000025520 46 1 0.000018484 0.000009195 0.000007353 47 1 0.000000579 -0.000017522 -0.000003541 48 1 0.000006812 -0.000008823 -0.000009574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173176 RMS 0.000042297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110726 RMS 0.000021833 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= -3.80D-07 DEPred=-3.09D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.11D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00230 0.00250 0.00377 0.00704 Eigenvalues --- 0.00841 0.01008 0.01289 0.01532 0.01576 Eigenvalues --- 0.01762 0.01829 0.01965 0.02041 0.02057 Eigenvalues --- 0.02113 0.02120 0.02145 0.02157 0.02158 Eigenvalues --- 0.02164 0.02188 0.02192 0.02194 0.02207 Eigenvalues --- 0.02228 0.02238 0.02260 0.02276 0.02286 Eigenvalues --- 0.02328 0.02430 0.02480 0.02514 0.02769 Eigenvalues --- 0.03860 0.04340 0.04547 0.05028 0.05412 Eigenvalues --- 0.05491 0.05601 0.05691 0.05773 0.06010 Eigenvalues --- 0.06845 0.08126 0.08670 0.09728 0.12866 Eigenvalues --- 0.15697 0.15938 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16033 0.16124 0.16408 0.16619 0.18160 Eigenvalues --- 0.18274 0.19447 0.21343 0.22044 0.22320 Eigenvalues --- 0.22483 0.22967 0.23400 0.23515 0.23741 Eigenvalues --- 0.24327 0.24517 0.24733 0.24962 0.25015 Eigenvalues --- 0.25036 0.25160 0.25475 0.25721 0.26411 Eigenvalues --- 0.26708 0.27153 0.28371 0.28960 0.29473 Eigenvalues --- 0.30162 0.32233 0.34297 0.34592 0.34720 Eigenvalues --- 0.34800 0.34884 0.35021 0.35233 0.35546 Eigenvalues --- 0.35641 0.35650 0.35675 0.35697 0.35777 Eigenvalues --- 0.35852 0.36005 0.36141 0.36246 0.37248 Eigenvalues --- 0.37720 0.38136 0.41361 0.41554 0.42169 Eigenvalues --- 0.42649 0.42955 0.43912 0.45195 0.46069 Eigenvalues --- 0.46330 0.46404 0.46753 0.47015 0.47159 Eigenvalues --- 0.48122 0.48674 0.48751 0.49371 0.50853 Eigenvalues --- 0.51378 0.52898 0.53906 0.55614 0.59451 Eigenvalues --- 0.63902 0.72248 1.34077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.69308182D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.13694 -0.87574 -0.42131 0.07136 0.10696 RFO-DIIS coefs: -0.01771 -0.00049 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00526067 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30686 -0.00002 0.00031 -0.00014 0.00016 3.30702 R2 3.25967 0.00001 -0.00011 0.00003 -0.00007 3.25960 R3 2.58498 -0.00001 -0.00004 -0.00001 -0.00005 2.58493 R4 2.56988 0.00009 -0.00003 0.00016 0.00012 2.57000 R5 2.67659 0.00000 0.00001 0.00008 0.00009 2.67668 R6 1.84348 0.00003 0.00003 0.00004 0.00007 1.84354 R7 2.57059 0.00005 0.00004 0.00004 0.00007 2.57066 R8 2.55002 -0.00007 -0.00002 -0.00008 -0.00010 2.54991 R9 2.75111 -0.00003 0.00003 -0.00002 0.00001 2.75112 R10 2.49741 0.00003 -0.00007 0.00005 -0.00002 2.49740 R11 2.57398 -0.00006 0.00008 -0.00009 -0.00001 2.57397 R12 2.50091 0.00007 -0.00002 0.00008 0.00006 2.50097 R13 2.46190 -0.00004 -0.00018 0.00002 -0.00016 2.46173 R14 2.61601 0.00001 0.00008 0.00000 0.00008 2.61609 R15 2.18575 -0.00011 0.00000 -0.00004 -0.00003 2.18571 R16 2.03990 0.00001 -0.00000 0.00002 0.00001 2.03992 R17 2.03828 0.00002 0.00001 0.00001 0.00002 2.03830 R18 2.95236 -0.00002 -0.00001 -0.00004 -0.00005 2.95231 R19 2.05827 0.00003 0.00002 0.00003 0.00005 2.05832 R20 2.05682 0.00003 0.00000 0.00002 0.00002 2.05685 R21 2.97815 -0.00011 0.00000 -0.00023 -0.00023 2.97792 R22 2.89676 -0.00001 -0.00012 0.00003 -0.00009 2.89667 R23 2.91455 0.00001 -0.00003 0.00006 0.00004 2.91459 R24 2.85477 0.00001 0.00002 0.00001 0.00003 2.85480 R25 2.06133 0.00004 0.00002 0.00005 0.00007 2.06139 R26 2.06136 0.00001 -0.00000 0.00003 0.00003 2.06139 R27 2.06317 0.00001 0.00003 -0.00001 0.00002 2.06319 R28 2.06180 0.00001 0.00000 0.00000 0.00000 2.06180 R29 2.59098 0.00001 0.00003 0.00001 0.00004 2.59102 R30 2.03717 0.00000 -0.00001 -0.00000 -0.00002 2.03716 R31 2.78451 -0.00002 0.00001 -0.00001 -0.00000 2.78451 R32 2.69981 0.00006 0.00001 0.00004 0.00005 2.69987 R33 2.65487 -0.00003 0.00002 -0.00000 0.00002 2.65489 R34 2.65310 -0.00005 -0.00001 -0.00003 -0.00004 2.65306 R35 2.61883 -0.00001 -0.00002 -0.00002 -0.00004 2.61879 R36 2.04598 0.00001 -0.00002 0.00001 -0.00001 2.04597 R37 2.65307 -0.00004 -0.00004 -0.00001 -0.00005 2.65302 R38 2.04592 0.00001 -0.00001 0.00002 0.00001 2.04593 R39 2.65020 -0.00003 -0.00004 -0.00002 -0.00007 2.65014 R40 2.62184 0.00000 0.00002 -0.00000 0.00002 2.62186 R41 2.04617 0.00001 -0.00001 0.00002 0.00000 2.04617 R42 2.04385 0.00000 -0.00002 -0.00000 -0.00002 2.04383 R43 2.64323 0.00001 0.00004 -0.00001 0.00003 2.64326 R44 2.63806 0.00003 -0.00005 0.00006 0.00001 2.63807 R45 2.61597 -0.00001 -0.00004 -0.00000 -0.00005 2.61592 R46 2.04148 -0.00001 0.00000 -0.00002 -0.00002 2.04146 R47 2.61603 -0.00005 0.00004 -0.00008 -0.00004 2.61599 R48 2.63086 0.00005 -0.00004 0.00008 0.00004 2.63090 R49 2.04503 -0.00002 -0.00000 -0.00002 -0.00002 2.04500 R50 2.61633 -0.00002 0.00006 -0.00005 0.00001 2.61634 R51 2.04559 0.00001 0.00000 0.00001 0.00001 2.04560 A1 1.55929 0.00001 -0.00006 0.00000 -0.00005 1.55924 A2 1.87484 -0.00003 -0.00016 -0.00003 -0.00018 1.87465 A3 1.90614 -0.00003 0.00003 -0.00004 -0.00002 1.90613 A4 2.11498 0.00005 -0.00017 0.00013 -0.00003 2.11495 A5 2.26204 -0.00002 0.00015 -0.00010 0.00005 2.26209 A6 1.79467 0.00005 -0.00006 0.00008 0.00002 1.79468 A7 1.79290 0.00004 -0.00008 0.00008 -0.00000 1.79290 A8 1.96731 0.00003 0.00015 0.00001 0.00016 1.96748 A9 2.00292 -0.00006 0.00008 -0.00010 -0.00002 2.00290 A10 2.12568 0.00003 0.00005 0.00002 0.00007 2.12575 A11 2.15457 0.00002 -0.00013 0.00008 -0.00005 2.15452 A12 1.92814 -0.00000 0.00003 -0.00002 0.00002 1.92816 A13 2.14997 0.00003 -0.00008 0.00018 0.00009 2.15006 A14 2.20503 -0.00003 0.00005 -0.00016 -0.00011 2.20492 A15 1.98758 -0.00000 -0.00001 -0.00003 -0.00004 1.98754 A16 1.89263 -0.00001 0.00000 -0.00001 -0.00001 1.89262 A17 1.85416 -0.00001 -0.00015 0.00002 -0.00013 1.85402 A18 1.92730 -0.00000 -0.00001 0.00004 0.00003 1.92733 A19 1.90774 0.00001 0.00011 -0.00005 0.00006 1.90781 A20 1.89099 0.00001 0.00006 0.00003 0.00009 1.89107 A21 1.91519 -0.00000 0.00012 -0.00011 0.00000 1.91519 A22 1.92452 0.00002 -0.00012 0.00016 0.00005 1.92457 A23 1.86639 -0.00001 -0.00005 -0.00000 -0.00005 1.86634 A24 1.90039 -0.00002 -0.00013 -0.00002 -0.00015 1.90024 A25 1.92477 0.00002 0.00002 0.00002 0.00005 1.92481 A26 1.93255 -0.00000 0.00016 -0.00005 0.00010 1.93265 A27 1.95964 0.00002 0.00003 0.00011 0.00013 1.95977 A28 1.93473 0.00004 0.00004 0.00011 0.00016 1.93489 A29 1.87901 -0.00004 -0.00010 -0.00012 -0.00021 1.87879 A30 1.91387 -0.00005 0.00004 -0.00019 -0.00014 1.91373 A31 1.89250 0.00002 0.00005 0.00005 0.00010 1.89260 A32 1.88166 0.00001 -0.00007 0.00003 -0.00004 1.88162 A33 1.93565 -0.00004 -0.00002 -0.00013 -0.00015 1.93550 A34 1.91860 0.00003 0.00007 0.00008 0.00015 1.91875 A35 1.93292 0.00002 -0.00005 0.00010 0.00005 1.93297 A36 1.89261 0.00000 0.00001 -0.00002 -0.00001 1.89260 A37 1.89612 -0.00000 0.00002 -0.00006 -0.00004 1.89608 A38 1.88674 -0.00001 -0.00004 0.00004 -0.00001 1.88673 A39 1.97946 -0.00001 -0.00008 0.00002 -0.00005 1.97941 A40 2.13561 0.00001 -0.00046 0.00018 -0.00028 2.13533 A41 2.16788 -0.00001 0.00053 -0.00021 0.00032 2.16820 A42 1.93118 -0.00001 0.00014 0.00000 0.00014 1.93132 A43 2.10067 -0.00000 -0.00012 -0.00007 -0.00019 2.10048 A44 2.25118 0.00001 -0.00000 0.00007 0.00006 2.25124 A45 1.98748 -0.00002 -0.00015 -0.00005 -0.00020 1.98728 A46 2.08995 -0.00002 -0.00004 -0.00002 -0.00006 2.08990 A47 2.20565 0.00004 0.00019 0.00007 0.00026 2.20591 A48 2.11557 0.00001 0.00009 -0.00000 0.00009 2.11566 A49 2.09800 0.00001 0.00006 0.00003 0.00009 2.09808 A50 2.06961 -0.00002 -0.00015 -0.00002 -0.00017 2.06944 A51 2.11144 0.00001 0.00007 0.00001 0.00008 2.11152 A52 2.09973 0.00000 0.00009 0.00003 0.00012 2.09985 A53 2.07194 -0.00001 -0.00016 -0.00004 -0.00020 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-0.00035 3.11380 D42 3.09377 0.00002 -0.00016 -0.00006 -0.00022 3.09355 D43 -1.04216 -0.00000 -0.00006 -0.00014 -0.00020 -1.04236 D44 1.01200 0.00001 -0.00017 -0.00011 -0.00028 1.01172 D45 0.97479 0.00001 -0.00021 -0.00004 -0.00025 0.97454 D46 3.12205 -0.00002 -0.00010 -0.00012 -0.00022 3.12182 D47 -1.10697 -0.00001 -0.00022 -0.00009 -0.00031 -1.10729 D48 -0.01644 0.00000 -0.00017 0.00013 -0.00004 -0.01648 D49 3.13545 0.00000 -0.00003 0.00016 0.00014 3.13559 D50 2.06505 0.00000 -0.00004 0.00000 -0.00004 2.06502 D51 -1.06623 0.00000 0.00010 0.00004 0.00014 -1.06610 D52 -2.11359 -0.00001 -0.00009 -0.00004 -0.00012 -2.11371 D53 1.03831 -0.00000 0.00005 -0.00000 0.00005 1.03836 D54 1.03330 0.00001 -0.00023 -0.00028 -0.00052 1.03278 D55 3.12609 0.00001 -0.00018 -0.00034 -0.00052 3.12557 D56 -1.07334 0.00002 -0.00022 -0.00018 -0.00040 -1.07374 D57 -1.12564 -0.00002 -0.00034 -0.00037 -0.00071 -1.12635 D58 0.96715 -0.00002 -0.00029 -0.00043 -0.00072 0.96643 D59 3.05091 -0.00000 -0.00032 -0.00027 -0.00059 3.05031 D60 3.10715 -0.00001 -0.00031 -0.00033 -0.00064 3.10651 D61 -1.08325 -0.00001 -0.00026 -0.00039 -0.00065 -1.08389 D62 1.00051 0.00000 -0.00029 -0.00023 -0.00052 0.99999 D63 2.32216 -0.00001 0.00233 -0.00017 0.00216 2.32432 D64 -0.84458 -0.00001 0.00220 -0.00036 0.00184 -0.84274 D65 -1.78755 0.00001 0.00243 -0.00009 0.00234 -1.78521 D66 1.32889 0.00001 0.00229 -0.00028 0.00201 1.33090 D67 0.26961 0.00001 0.00247 -0.00011 0.00236 0.27197 D68 -2.89713 0.00001 0.00233 -0.00030 0.00203 -2.89510 D69 -0.01036 -0.00001 0.00004 -0.00004 -0.00000 -0.01036 D70 -3.13633 -0.00001 -0.00031 -0.00004 -0.00035 -3.13667 D71 3.11191 -0.00000 0.00091 -0.00012 0.00080 3.11271 D72 -0.01405 -0.00000 0.00057 -0.00012 0.00045 -0.01360 D73 2.91213 0.00001 0.00668 0.00014 0.00682 2.91895 D74 -0.23277 0.00001 0.00676 0.00012 0.00688 -0.22589 D75 -0.24592 0.00001 0.00704 0.00014 0.00718 -0.23873 D76 2.89237 0.00001 0.00712 0.00012 0.00725 2.89962 D77 3.12984 0.00000 0.00038 0.00000 0.00038 3.13023 D78 -0.02550 -0.00000 0.00075 -0.00007 0.00068 -0.02482 D79 -0.00850 0.00000 0.00030 0.00002 0.00032 -0.00818 D80 3.11935 -0.00000 0.00067 -0.00005 0.00062 3.11996 D81 -3.13156 -0.00000 -0.00031 -0.00001 -0.00031 -3.13188 D82 0.00286 -0.00000 -0.00019 0.00000 -0.00018 0.00268 D83 0.00681 -0.00000 -0.00022 -0.00003 -0.00025 0.00656 D84 3.14123 0.00000 -0.00011 -0.00001 -0.00012 3.14111 D85 0.00465 -0.00000 -0.00018 -0.00001 -0.00019 0.00447 D86 3.13867 -0.00000 0.00002 -0.00001 0.00001 3.13868 D87 -3.12340 0.00000 -0.00054 0.00005 -0.00048 -3.12389 D88 0.01061 0.00000 -0.00034 0.00005 -0.00029 0.01033 D89 3.14052 0.00000 0.00003 0.00004 0.00006 3.14058 D90 0.00102 0.00000 -0.00003 0.00001 -0.00002 0.00100 D91 0.00649 0.00000 -0.00017 0.00004 -0.00013 0.00635 D92 -3.13302 0.00000 -0.00022 0.00001 -0.00021 -3.13323 D93 3.14101 -0.00000 0.00005 -0.00004 0.00001 3.14101 D94 0.00154 -0.00000 -0.00001 -0.00005 -0.00007 0.00148 D95 -0.00268 -0.00000 0.00010 -0.00002 0.00008 -0.00259 D96 3.14104 -0.00000 0.00004 -0.00003 0.00001 3.14106 D97 -0.00131 0.00000 0.00003 0.00003 0.00005 -0.00126 D98 -3.13572 -0.00000 -0.00009 0.00001 -0.00008 -3.13580 D99 3.13815 0.00000 0.00009 0.00004 0.00013 3.13828 D100 0.00374 -0.00000 -0.00003 0.00002 -0.00001 0.00373 D101 -3.13302 0.00000 0.00017 -0.00005 0.00012 -3.13290 D102 0.00987 -0.00000 0.00018 -0.00013 0.00005 0.00992 D103 -0.00107 -0.00000 0.00004 -0.00008 -0.00004 -0.00111 D104 -3.14137 -0.00000 0.00005 -0.00016 -0.00011 -3.14148 D105 -0.00698 -0.00000 -0.00015 -0.00007 -0.00023 -0.00720 D106 3.13404 -0.00000 -0.00017 0.00004 -0.00013 3.13391 D107 -3.13863 -0.00000 -0.00002 -0.00004 -0.00006 -3.13869 D108 0.00239 -0.00000 -0.00004 0.00007 0.00004 0.00243 D109 3.14111 0.00000 -0.00003 0.00005 0.00002 3.14113 D110 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D111 -0.00179 0.00000 -0.00004 0.00013 0.00009 -0.00170 D112 3.13960 0.00001 -0.00001 0.00012 0.00011 3.13971 D113 -3.14058 -0.00000 -0.00001 0.00000 -0.00001 -3.14059 D114 0.00049 0.00000 0.00005 -0.00002 0.00003 0.00051 D115 0.00121 -0.00000 -0.00005 0.00002 -0.00003 0.00118 D116 -3.14091 -0.00000 0.00001 -0.00001 0.00001 -3.14090 D117 0.00006 0.00000 0.00004 -0.00003 0.00002 0.00007 D118 -3.14108 0.00000 0.00004 0.00002 0.00006 -3.14102 D119 -3.14101 -0.00000 -0.00001 -0.00000 -0.00002 -3.14102 D120 0.00104 0.00000 -0.00002 0.00005 0.00003 0.00107 D121 3.13912 0.00000 -0.00002 0.00009 0.00007 3.13919 D122 -0.00191 -0.00000 -0.00000 -0.00002 -0.00002 -0.00193 D123 -0.00291 -0.00000 -0.00002 0.00004 0.00003 -0.00289 D124 3.13924 -0.00000 0.00000 -0.00007 -0.00007 3.13917 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.034187 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-3.310509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937501 8.065925 6.755463 2 9 0 -1.998310 10.803241 2.729642 3 9 0 2.418539 9.288334 -0.062548 4 8 0 1.112188 8.452197 4.482960 5 7 0 1.109393 11.291155 5.060828 6 7 0 2.113529 11.103998 5.959270 7 7 0 2.635861 12.779276 4.534450 8 7 0 -0.480812 7.373492 6.518105 9 7 0 3.725543 4.044116 11.963710 10 6 0 3.001379 12.014990 5.601006 11 6 0 1.443371 12.296081 4.224558 12 6 0 -0.097008 10.477134 5.098443 13 6 0 -0.039199 9.217813 4.175655 14 6 0 -1.341592 8.359922 4.401695 15 6 0 -1.398122 7.127463 3.476142 16 6 0 -1.451891 7.918786 5.842330 17 6 0 -2.154001 7.338640 8.109154 18 6 0 -0.849510 7.040471 7.810256 19 6 0 2.956226 4.552049 11.265178 20 6 0 0.130901 6.407848 8.710134 21 6 0 -0.111978 6.297475 10.089478 22 6 0 0.807584 5.689596 10.929321 23 6 0 2.004599 5.178492 10.403097 24 6 0 2.262369 5.287945 9.028951 25 6 0 1.333724 5.896824 8.197180 26 6 0 0.084323 9.640185 2.707327 27 6 0 1.206061 9.270644 1.957894 28 6 0 1.313905 9.665342 0.635458 29 6 0 0.349786 10.424245 -0.005549 30 6 0 -0.772685 10.800843 0.726910 31 6 0 -0.879327 10.407022 2.049932 32 1 0 3.936133 12.136030 6.127178 33 1 0 0.800942 12.640964 3.429719 34 1 0 0.939206 7.989764 5.324359 35 1 0 -2.199414 8.996658 4.181143 36 1 0 -2.697431 7.163272 9.023511 37 1 0 -1.021178 6.699720 10.518146 38 1 0 0.608360 5.613989 11.990803 39 1 0 3.184689 4.895399 8.619483 40 1 0 1.535344 5.973671 7.137375 41 1 0 1.984373 8.676793 2.414632 42 1 0 0.471485 10.711936 -1.041653 43 1 0 -1.561618 11.393834 0.282254 44 1 0 -0.945296 11.105822 4.830959 45 1 0 -0.217990 10.160230 6.132672 46 1 0 -0.536404 6.478735 3.639000 47 1 0 -2.305129 6.553394 3.675620 48 1 0 -1.412779 7.431253 2.428333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958045 0.000000 3 F 8.755954 5.440572 0.000000 4 O 4.659770 4.275129 4.802846 0.000000 5 N 5.445296 3.915393 5.654568 2.897175 0.000000 6 N 5.947833 5.237192 6.296981 3.195970 1.360337 7 N 7.629609 5.351409 5.776357 4.587793 2.195833 8 N 2.563420 5.330894 7.441630 2.800548 4.472191 9 N 9.364665 12.795166 13.184877 9.067658 10.344738 10 C 7.224831 5.891516 6.312702 4.184802 2.096507 11 C 6.594826 4.038380 5.326985 3.866768 1.349357 12 C 4.077750 3.054916 5.863194 2.437487 1.455832 13 C 4.047519 2.905624 4.899777 1.416438 2.530127 14 C 2.858948 3.032631 5.910161 2.456858 3.877359 15 C 3.742237 3.798530 5.635476 3.011687 5.112258 16 C 1.750000 4.278724 7.191903 2.950748 4.306250 17 C 1.724905 6.400535 9.564839 5.005725 5.963590 18 C 2.554183 6.425793 8.815559 4.112436 5.428165 19 C 8.211021 11.682474 12.289787 8.038041 9.344533 20 C 3.998132 7.721354 9.512647 4.797008 6.174267 21 C 4.714515 8.833310 10.881746 6.129800 7.191377 22 C 6.090460 10.062661 11.677641 7.019994 8.118360 23 C 6.787258 10.321967 11.251306 6.823604 8.167367 24 C 6.318590 9.394316 9.933925 5.656982 7.287928 25 C 5.002691 8.066558 8.994569 4.513805 6.243864 26 C 5.291230 2.385489 3.639310 2.370800 3.052120 27 C 6.452683 3.634892 2.356396 2.656055 3.704053 28 C 7.621485 4.080586 1.359987 4.039267 4.719003 29 C 7.879036 3.624701 2.360780 4.961547 5.195836 30 C 6.964888 2.347999 3.618679 4.814229 4.750312 31 C 5.644363 1.367888 4.073077 3.702310 3.715130 32 H 8.012948 6.966864 6.980342 4.924301 3.137096 33 H 6.779934 3.420986 5.104183 4.330353 2.139542 34 H 4.133124 4.824646 5.735284 0.975561 3.316262 35 H 2.835164 2.326164 6.278494 3.369605 4.121500 36 H 2.452847 7.304172 10.641687 6.065569 6.872713 37 H 4.438084 8.857452 11.422944 6.636708 7.443314 38 H 6.781881 10.931248 12.730312 8.042199 8.972503 39 H 7.141990 9.821217 9.760253 5.835829 7.607666 40 H 4.952750 7.432333 7.975332 3.656237 5.724432 41 H 6.590965 4.525790 2.588224 2.255911 3.821365 42 H 8.911654 4.508978 2.603135 6.003189 6.163010 43 H 7.407460 2.555232 4.515935 5.783459 5.475364 44 H 4.112611 2.369794 6.210077 3.375806 2.075798 45 H 3.488513 3.894049 6.789127 2.721819 2.046897 46 H 4.242261 4.654616 5.506995 2.706414 5.281063 47 H 3.488993 4.364655 6.615651 3.991905 6.002011 48 H 4.631591 3.435685 4.932772 3.411639 5.309447 6 7 8 9 10 6 N 0.000000 7 N 2.260420 0.000000 8 N 4.578163 6.547597 0.000000 9 N 9.407116 11.518869 7.644134 0.000000 10 C 1.321566 1.362086 5.874541 10.224639 0.000000 11 C 2.208936 1.323458 5.761485 11.541131 2.097859 12 C 2.453662 3.617529 3.434434 10.155171 3.495364 13 C 3.372420 4.468635 3.013904 10.079396 4.370463 14 C 4.679087 5.947137 2.488609 10.074031 5.801661 15 C 5.857512 7.023960 3.186774 10.382571 6.910758 16 C 4.782413 6.484183 1.302694 8.904503 6.055472 17 C 6.083727 8.082190 2.309158 7.764053 7.398446 18 C 5.358918 7.470783 1.384375 6.867345 6.667532 19 C 8.472947 10.634500 6.504496 1.156630 9.369117 20 C 5.792400 8.019118 2.472176 5.393925 7.024697 21 C 6.716708 8.967870 3.748140 4.828762 7.907550 22 C 7.464761 9.721139 4.894313 3.506002 8.556535 23 C 7.407503 9.623483 5.107686 2.585337 8.413760 24 C 6.578113 8.744145 4.263672 3.507249 7.586177 25 C 5.721101 7.904384 2.879650 4.831156 6.852237 26 C 4.103116 4.438763 4.469821 11.412935 4.745766 27 C 4.493963 4.581863 5.219219 11.566362 4.901722 28 C 5.572442 5.162004 6.563468 12.874139 5.746745 29 C 6.257149 5.602133 7.249486 13.977301 6.402724 30 C 5.983288 5.479940 6.735716 13.861930 6.282876 31 C 4.972513 4.914973 5.415320 12.648098 5.500506 32 H 2.101229 2.154357 6.507226 9.979405 1.079477 33 H 3.237866 2.146272 6.239173 12.461464 3.154085 34 H 3.388303 5.142180 1.954807 8.210529 4.531174 35 H 5.118994 6.149220 3.324102 10.963628 6.178559 36 H 6.932838 8.951825 3.351813 7.721949 8.229772 37 H 7.071591 9.281139 4.092223 5.627899 8.283195 38 H 8.293680 10.537993 5.850861 3.490281 9.355686 39 H 6.838920 8.896304 4.898228 3.493002 7.735204 40 H 5.295516 7.369031 2.531379 5.640360 6.403688 41 H 4.297961 4.663521 4.961273 10.755383 4.725552 42 H 7.201593 6.328613 8.318775 14.972915 7.226565 43 H 6.768990 6.133469 7.497808 14.779338 7.035332 44 H 3.260292 3.963969 4.122195 11.070708 4.122597 45 H 2.521260 4.190248 2.825516 9.325197 3.753285 46 H 5.813679 7.110690 3.015449 9.663973 6.856785 47 H 6.741483 7.994534 3.475689 10.552625 7.854627 48 H 6.196082 7.030545 4.195013 11.348941 7.110647 11 12 13 14 15 11 C 0.000000 12 C 2.538702 0.000000 13 C 3.417036 1.562296 0.000000 14 C 4.825012 2.552848 1.575848 0.000000 15 C 5.945487 3.942721 2.589508 1.542335 0.000000 16 C 5.491852 2.989017 2.541845 1.510694 2.495581 17 C 7.253095 4.811003 4.845214 3.930430 4.699015 18 C 6.762837 4.441942 4.313670 3.688005 4.369563 19 C 10.574927 9.080610 9.000181 8.948660 9.287743 20 C 7.517596 5.445673 5.337260 4.953936 5.500039 21 C 8.532272 6.510008 6.595982 6.173857 6.788170 22 C 9.434178 7.598549 7.666640 7.372890 7.904586 23 C 9.441896 7.786637 7.698979 7.572009 7.959881 24 C 8.536212 6.924106 6.655492 6.620957 6.900486 25 C 7.532877 5.712128 5.393195 5.256412 5.591570 26 C 3.347056 2.539842 1.532854 2.557966 3.017033 27 C 3.787790 3.607860 2.543998 3.645835 3.698657 28 C 4.451874 4.750570 3.816302 4.789606 4.676045 29 C 4.753262 5.123783 4.369125 5.152280 5.103541 30 C 4.402293 4.435271 3.864949 4.448123 4.630677 31 C 3.700333 3.148072 2.576573 3.151999 3.613686 32 H 3.139974 4.480675 5.303555 6.714958 7.782544 33 H 1.078623 2.876302 3.602807 4.884927 5.936053 34 H 4.473042 2.704032 1.945483 2.488045 3.102027 35 H 4.915074 2.730084 2.171513 1.090842 2.152437 36 H 8.156097 5.757608 5.898224 4.963009 5.697612 37 H 8.775107 6.670542 6.894365 6.345857 7.065045 38 H 10.279210 8.464772 8.630378 8.302832 8.877839 39 H 8.781665 7.370416 6.987441 7.090830 7.241424 40 H 6.961740 5.206054 4.666416 4.631943 4.831261 41 H 4.082617 3.843985 2.736558 3.887271 3.868915 42 H 5.584537 6.170826 5.451009 6.200746 6.062537 43 H 5.038429 5.116747 4.712897 5.120823 5.331939 44 H 2.736817 1.089215 2.194313 2.807362 4.227046 45 H 3.311024 1.088437 2.179457 2.738589 4.200897 46 H 6.172835 4.279046 2.835094 2.183780 1.090838 47 H 6.879755 4.721860 3.533214 2.172356 1.091792 48 H 5.920352 4.258889 2.851605 2.182121 1.091058 16 17 18 19 20 16 C 0.000000 17 C 2.442953 0.000000 18 C 2.237640 1.371109 0.000000 19 C 7.757170 6.621177 5.710722 0.000000 20 C 3.607280 2.539356 1.473499 4.237298 0.000000 21 C 4.739439 3.029120 2.508156 3.720572 1.404906 22 C 5.995998 4.409498 3.781454 2.454277 2.428698 23 C 6.344851 5.217506 4.282024 1.428708 2.808591 24 C 5.556222 4.955371 3.773640 2.454320 2.428782 25 C 4.170527 3.775024 2.494825 3.722034 1.403941 26 C 3.892481 6.283863 5.802623 10.362131 6.817908 27 C 4.897047 7.270533 6.591600 10.580819 7.412444 28 C 6.149113 8.561310 7.940279 11.909404 8.786988 29 C 6.612190 9.035392 8.600875 12.973260 9.599088 30 C 5.910592 8.269971 8.019981 12.806533 9.156787 31 C 4.571808 6.910422 6.672023 11.572075 7.834044 32 H 6.848144 8.002056 7.190261 9.212818 7.345986 33 H 5.761503 7.664427 7.299220 11.466045 8.196553 34 H 2.447586 4.212716 3.206298 7.153990 3.823518 35 H 2.116634 4.263843 4.338130 9.824394 5.713499 36 H 3.498869 1.078016 2.214019 6.618715 2.944204 37 H 4.851277 2.737654 2.734638 4.581516 2.163650 38 H 6.881893 5.066780 4.651581 2.677073 3.408954 39 H 6.192844 5.893341 4.640145 2.677645 3.409009 40 H 3.792649 4.052007 2.697843 4.591151 2.152798 41 H 4.912393 7.165499 6.310405 9.812756 6.943834 42 H 7.674000 10.099979 9.673726 13.984857 10.664827 43 H 6.557625 8.834924 8.725233 13.705676 9.937497 44 H 3.381820 5.138014 5.041078 9.978626 6.186854 45 H 2.575050 3.951707 3.598055 8.238322 4.565677 46 H 2.786849 4.830976 4.220541 8.606345 5.115343 47 H 2.699433 4.505072 4.410361 9.449265 5.594797 48 H 3.448854 5.729722 5.425410 10.269754 6.549148 21 22 23 24 25 21 C 0.000000 22 C 1.385802 0.000000 23 C 2.414618 1.403918 0.000000 24 C 2.789515 2.426753 1.402391 0.000000 25 C 2.414823 2.790047 2.414983 1.387429 0.000000 26 C 8.106071 9.150489 9.100497 7.978020 6.761082 27 C 8.757832 9.667947 9.418324 8.183980 7.094198 28 C 10.136772 11.046562 10.771056 9.513775 8.448772 29 C 10.915724 11.924675 11.772691 10.567012 9.420745 30 C 10.410310 11.520039 11.530514 10.417653 9.181030 31 C 9.061539 10.195260 10.267908 9.207709 7.939026 32 H 8.134847 8.625828 8.391760 7.623519 7.070016 33 H 9.242600 10.225732 10.284225 9.357032 8.276229 34 H 5.164803 6.060008 5.901855 4.772273 3.576191 35 H 6.822859 8.094233 8.424063 7.560642 6.182280 36 H 2.927534 4.253112 5.286937 5.302499 4.305453 37 H 1.082683 2.129269 3.388613 3.872014 3.402512 38 H 2.145012 1.082659 2.158692 3.408022 3.872690 39 H 3.872301 3.408333 2.157321 1.082789 2.146453 40 H 3.396090 3.871587 3.393737 2.139356 1.081546 41 H 8.304162 9.099897 8.720900 7.437123 6.448987 42 H 11.988744 12.986189 12.804365 11.577738 10.453937 43 H 11.147016 12.309001 12.400800 11.331790 10.062116 44 H 7.174025 8.342549 8.653546 7.858750 6.607499 45 H 5.530680 6.636732 6.927781 6.187065 4.984640 46 H 6.466967 7.455054 7.341685 6.188917 4.961150 47 H 6.783286 7.940485 8.106976 7.149934 5.840962 48 H 7.853068 8.957130 8.963831 7.852939 6.570947 26 27 28 29 30 26 C 0.000000 27 C 1.398752 0.000000 28 C 2.409387 1.384288 0.000000 29 C 2.836356 2.432922 1.384323 0.000000 30 C 2.450234 2.787879 2.377306 1.392215 0.000000 31 C 1.396005 2.376693 2.713133 2.394998 1.384506 32 H 5.723728 5.748623 6.568056 7.307696 7.288250 33 H 3.168607 3.699926 4.114044 4.113204 3.628709 34 H 3.209918 3.611780 4.993371 5.889146 5.654139 35 H 2.793155 4.076170 5.036112 5.105371 4.149984 36 H 7.332628 8.342734 9.628634 10.071911 9.261219 37 H 8.418868 9.211306 10.578990 11.247212 10.618346 38 H 10.132512 10.695216 12.077049 12.927408 12.477421 39 H 8.190168 8.211852 9.486666 10.629957 10.622043 40 H 5.930777 6.148617 7.480133 8.499090 8.350010 41 H 2.150346 1.080296 2.142945 3.403342 3.867992 42 H 3.918341 3.407962 2.148892 1.082169 2.164180 43 H 3.415463 3.869851 3.373584 2.162498 1.082484 44 H 2.778132 4.031218 4.978072 5.053077 4.118984 45 H 3.477762 4.499785 5.728087 6.170076 5.471777 46 H 3.353816 3.695545 4.753879 5.443814 5.216964 47 H 4.021859 4.760513 5.658993 5.965155 5.392968 48 H 2.683008 3.234655 3.954789 4.241276 3.828668 31 32 33 34 35 31 C 0.000000 32 H 6.542328 0.000000 33 H 3.117309 4.166613 0.000000 34 H 4.457810 5.178571 5.024185 0.000000 35 H 2.876424 7.161539 4.779931 3.488799 0.000000 36 H 7.903051 8.781869 8.575210 5.252803 5.201716 37 H 9.245261 8.567904 9.426786 5.699363 6.842643 38 H 11.135856 9.380468 11.077347 7.084860 8.961966 39 H 9.489637 7.694348 9.623392 5.047289 8.093686 40 H 7.167100 6.690213 7.664128 2.776155 5.641470 41 H 3.365632 5.436790 4.259761 3.167159 4.552687 42 H 3.387560 8.088508 4.880867 6.939388 6.111749 43 H 2.136353 8.058489 4.128385 6.577586 4.621101 44 H 2.868237 5.154596 2.714679 3.674862 2.538433 45 H 4.143313 4.600060 3.807653 2.589092 3.014698 46 H 4.251372 7.628866 6.309149 2.702050 3.065853 47 H 4.418848 8.725211 6.838615 3.912443 2.497252 48 H 3.046795 8.026658 5.748428 3.772365 2.478232 36 37 38 39 40 36 H 0.000000 37 H 2.293172 0.000000 38 H 4.704610 2.450087 0.000000 39 H 6.317106 4.954777 4.303445 0.000000 40 H 4.784250 4.300298 4.954233 2.465695 0.000000 41 H 8.239377 8.866177 10.147770 7.364773 5.460110 42 H 11.132950 12.326997 13.994739 11.598756 9.512069 43 H 9.777387 11.273875 13.236523 11.587341 9.271571 44 H 6.015910 7.194691 9.156279 8.365348 6.149155 45 H 4.846270 5.643812 7.461157 6.743953 4.648751 46 H 5.842225 6.899746 8.474131 6.415505 4.097056 47 H 5.396831 6.963483 8.860765 7.571580 5.202793 48 H 6.724472 8.132254 9.941242 8.117734 5.743784 41 42 43 44 45 41 H 0.000000 42 H 4.286787 0.000000 43 H 4.950091 2.520162 0.000000 44 H 4.507969 6.053923 4.599296 0.000000 45 H 4.568897 7.228465 6.128174 1.765666 0.000000 46 H 3.561580 6.390958 6.039619 4.795611 4.457936 47 H 4.949621 6.874280 5.957987 4.889637 4.837615 48 H 3.618315 5.133628 4.508864 4.415156 4.753627 46 47 48 46 H 0.000000 47 H 1.770678 0.000000 48 H 1.772297 1.767102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259197 0.0706178 0.0648441 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9431956482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.003297 -0.001550 0.002288 Rot= 1.000000 0.000070 -0.000058 0.000068 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3487 3411. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3415 2940. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269078 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036553 -0.000005717 -0.000012976 2 9 0.000000546 -0.000001151 0.000002369 3 9 0.000040296 -0.000012893 -0.000032777 4 8 0.000018704 0.000015622 -0.000007273 5 7 -0.000033805 -0.000016795 -0.000012451 6 7 -0.000011781 0.000020329 -0.000005440 7 7 0.000021990 -0.000032968 0.000064318 8 7 0.000004903 -0.000007967 -0.000017971 9 7 -0.000041314 0.000032127 -0.000046160 10 6 0.000063908 0.000054506 -0.000037331 11 6 -0.000073855 -0.000062646 0.000014600 12 6 0.000019413 0.000015487 -0.000010443 13 6 -0.000090336 -0.000019530 0.000015520 14 6 0.000131225 0.000039028 0.000006571 15 6 -0.000041772 -0.000004666 0.000006191 16 6 -0.000073286 -0.000010326 0.000019047 17 6 0.000007276 -0.000002760 0.000023042 18 6 -0.000002082 -0.000007857 0.000015916 19 6 0.000054619 -0.000054046 0.000063635 20 6 0.000017298 -0.000000032 -0.000012406 21 6 0.000013888 -0.000015684 -0.000010586 22 6 -0.000008020 0.000011967 -0.000041734 23 6 0.000007975 0.000003492 -0.000010899 24 6 -0.000039880 0.000016814 0.000011910 25 6 -0.000017122 0.000008013 0.000006601 26 6 0.000036711 -0.000025090 -0.000007609 27 6 0.000032496 -0.000031745 -0.000001741 28 6 -0.000114122 0.000044553 0.000036042 29 6 0.000072323 -0.000018576 -0.000031676 30 6 -0.000019229 0.000000067 0.000039469 31 6 -0.000028676 0.000029901 -0.000039452 32 1 0.000007130 -0.000001586 0.000008272 33 1 0.000016169 0.000012665 -0.000017310 34 1 -0.000018741 -0.000000202 -0.000008935 35 1 -0.000001935 0.000025616 -0.000011677 36 1 -0.000007549 0.000000798 -0.000002116 37 1 -0.000004904 0.000003661 0.000006893 38 1 0.000005760 -0.000005286 0.000007772 39 1 0.000007547 -0.000003450 0.000000490 40 1 0.000004051 -0.000003387 -0.000001879 41 1 -0.000009129 0.000011676 0.000007848 42 1 -0.000001238 -0.000001245 0.000009248 43 1 -0.000008553 0.000002194 0.000004340 44 1 -0.000005943 0.000011763 0.000002998 45 1 0.000009680 -0.000011042 0.000011904 46 1 0.000012282 0.000006583 0.000005566 47 1 0.000004174 -0.000005754 -0.000000940 48 1 0.000006357 -0.000004460 -0.000008780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131225 RMS 0.000029423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076668 RMS 0.000014857 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= -3.69D-07 DEPred=-3.31D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.59D-02 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00227 0.00253 0.00369 0.00698 Eigenvalues --- 0.00844 0.01006 0.01276 0.01544 0.01585 Eigenvalues --- 0.01762 0.01824 0.01957 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02145 0.02158 0.02159 Eigenvalues --- 0.02161 0.02188 0.02192 0.02194 0.02208 Eigenvalues --- 0.02228 0.02238 0.02258 0.02277 0.02286 Eigenvalues --- 0.02330 0.02428 0.02479 0.02527 0.02779 Eigenvalues --- 0.03876 0.04334 0.04543 0.05029 0.05412 Eigenvalues --- 0.05475 0.05602 0.05739 0.05779 0.05998 Eigenvalues --- 0.06858 0.08147 0.08680 0.09735 0.12864 Eigenvalues --- 0.15616 0.15939 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16044 0.16078 0.16263 0.16588 0.17625 Eigenvalues --- 0.18242 0.19321 0.21314 0.22044 0.22250 Eigenvalues --- 0.22478 0.22977 0.23230 0.23511 0.23960 Eigenvalues --- 0.24181 0.24477 0.24731 0.24932 0.25009 Eigenvalues --- 0.25038 0.25142 0.25245 0.25517 0.25773 Eigenvalues --- 0.26742 0.27307 0.28332 0.28837 0.29486 Eigenvalues --- 0.30467 0.32196 0.34354 0.34605 0.34724 Eigenvalues --- 0.34812 0.34847 0.35075 0.35174 0.35531 Eigenvalues --- 0.35629 0.35646 0.35679 0.35707 0.35785 Eigenvalues --- 0.35814 0.35986 0.36147 0.36244 0.37241 Eigenvalues --- 0.37518 0.37849 0.41185 0.41499 0.42168 Eigenvalues --- 0.42308 0.42861 0.44025 0.45195 0.45988 Eigenvalues --- 0.46354 0.46408 0.46686 0.46759 0.47271 Eigenvalues --- 0.48007 0.48221 0.49141 0.49379 0.50692 Eigenvalues --- 0.51397 0.52043 0.53469 0.54420 0.59338 Eigenvalues --- 0.64074 0.66387 1.31575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.62650133D-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: 1.51790 -0.67357 0.16284 -0.00716 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00206359 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000321 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 3.30702 -0.00003 0.00005 -0.00011 -0.00006 3.30696 R2 3.25960 0.00001 -0.00003 0.00002 -0.00001 3.25959 R3 2.58493 -0.00000 -0.00002 0.00000 -0.00002 2.58491 R4 2.57000 0.00005 0.00006 0.00010 0.00016 2.57016 R5 2.67668 -0.00001 0.00004 0.00001 0.00005 2.67673 R6 1.84354 -0.00000 0.00003 -0.00000 0.00003 1.84357 R7 2.57066 0.00003 0.00003 0.00000 0.00004 2.57070 R8 2.54991 -0.00004 -0.00005 -0.00004 -0.00009 2.54982 R9 2.75112 -0.00003 0.00000 -0.00004 -0.00004 2.75109 R10 2.49740 0.00003 -0.00000 0.00004 0.00004 2.49744 R11 2.57397 -0.00006 -0.00001 -0.00007 -0.00009 2.57388 R12 2.50097 0.00005 0.00003 0.00004 0.00008 2.50105 R13 2.46173 -0.00000 -0.00006 0.00003 -0.00004 2.46170 R14 2.61609 0.00001 0.00003 0.00001 0.00005 2.61614 R15 2.18571 -0.00007 -0.00002 -0.00002 -0.00004 2.18567 R16 2.03992 0.00001 0.00001 0.00001 0.00002 2.03993 R17 2.03830 0.00001 0.00001 0.00001 0.00002 2.03832 R18 2.95231 0.00000 -0.00003 0.00001 -0.00001 2.95230 R19 2.05832 0.00001 0.00002 0.00001 0.00003 2.05835 R20 2.05685 0.00001 0.00001 0.00002 0.00003 2.05688 R21 2.97792 -0.00008 -0.00012 -0.00021 -0.00032 2.97760 R22 2.89667 0.00001 -0.00003 0.00004 0.00001 2.89668 R23 2.91459 0.00001 0.00002 0.00002 0.00004 2.91463 R24 2.85480 0.00002 0.00001 0.00004 0.00005 2.85485 R25 2.06139 0.00002 0.00003 0.00002 0.00005 2.06145 R26 2.06139 0.00001 0.00001 0.00001 0.00003 2.06141 R27 2.06319 -0.00000 0.00001 -0.00001 -0.00000 2.06319 R28 2.06180 0.00001 0.00000 0.00001 0.00001 2.06181 R29 2.59102 -0.00000 0.00002 -0.00000 0.00002 2.59104 R30 2.03716 0.00000 -0.00001 0.00000 -0.00001 2.03715 R31 2.78451 -0.00002 -0.00000 -0.00003 -0.00003 2.78448 R32 2.69987 0.00003 0.00002 0.00003 0.00006 2.69992 R33 2.65489 -0.00001 0.00001 -0.00001 -0.00000 2.65488 R34 2.65306 -0.00003 -0.00002 -0.00003 -0.00005 2.65301 R35 2.61879 -0.00001 -0.00002 -0.00001 -0.00003 2.61876 R36 2.04597 0.00001 -0.00000 0.00001 0.00001 2.04599 R37 2.65302 -0.00001 -0.00002 -0.00001 -0.00003 2.65299 R38 2.04593 0.00001 0.00000 0.00001 0.00001 2.04594 R39 2.65014 -0.00002 -0.00003 -0.00002 -0.00005 2.65009 R40 2.62186 -0.00001 0.00001 -0.00000 0.00001 2.62187 R41 2.04617 0.00001 0.00000 0.00001 0.00001 2.04618 R42 2.04383 0.00000 -0.00001 0.00000 -0.00001 2.04382 R43 2.64326 -0.00000 0.00001 -0.00001 -0.00000 2.64326 R44 2.63807 0.00004 0.00001 0.00006 0.00007 2.63813 R45 2.61592 0.00000 -0.00002 0.00000 -0.00002 2.61591 R46 2.04146 -0.00001 -0.00001 -0.00001 -0.00002 2.04144 R47 2.61599 -0.00004 -0.00002 -0.00006 -0.00008 2.61591 R48 2.63090 0.00004 0.00002 0.00005 0.00008 2.63098 R49 2.04500 -0.00001 -0.00001 -0.00001 -0.00003 2.04498 R50 2.61634 -0.00002 -0.00000 -0.00003 -0.00004 2.61630 R51 2.04560 0.00000 0.00001 0.00001 0.00001 2.04561 A1 1.55924 0.00002 -0.00002 0.00004 0.00002 1.55926 A2 1.87465 -0.00003 -0.00008 -0.00008 -0.00017 1.87449 A3 1.90613 -0.00002 -0.00001 0.00001 -0.00001 1.90612 A4 2.11495 0.00003 0.00000 0.00006 0.00006 2.11501 A5 2.26209 -0.00001 0.00001 -0.00007 -0.00005 2.26204 A6 1.79468 0.00003 0.00002 -0.00000 0.00002 1.79470 A7 1.79290 0.00004 0.00001 0.00002 0.00003 1.79293 A8 1.96748 0.00000 0.00007 -0.00001 0.00006 1.96753 A9 2.00290 -0.00004 -0.00002 -0.00002 -0.00003 2.00286 A10 2.12575 0.00002 0.00003 -0.00003 -0.00000 2.12575 A11 2.15452 0.00003 -0.00001 0.00005 0.00003 2.15455 A12 1.92816 -0.00001 0.00001 -0.00001 -0.00001 1.92815 A13 2.15006 0.00003 0.00005 0.00012 0.00018 2.15024 A14 2.20492 -0.00002 -0.00006 -0.00011 -0.00017 2.20475 A15 1.98754 -0.00000 -0.00001 -0.00001 -0.00003 1.98752 A16 1.89262 -0.00000 -0.00000 -0.00003 -0.00003 1.89258 A17 1.85402 -0.00000 -0.00005 -0.00002 -0.00007 1.85395 A18 1.92733 0.00000 0.00002 0.00005 0.00006 1.92739 A19 1.90781 0.00000 0.00002 -0.00002 -0.00000 1.90780 A20 1.89107 0.00000 0.00004 0.00003 0.00007 1.89114 A21 1.91519 -0.00001 -0.00001 -0.00007 -0.00008 1.91511 A22 1.92457 0.00001 0.00003 -0.00001 0.00002 1.92459 A23 1.86634 -0.00001 -0.00002 -0.00007 -0.00010 1.86624 A24 1.90024 0.00000 -0.00006 0.00005 -0.00001 1.90023 A25 1.92481 0.00002 0.00003 0.00012 0.00015 1.92496 A26 1.93265 -0.00001 0.00004 -0.00002 0.00002 1.93267 A27 1.95977 0.00000 0.00006 0.00003 0.00009 1.95986 A28 1.93489 0.00003 0.00007 0.00012 0.00019 1.93508 A29 1.87879 -0.00002 -0.00010 -0.00011 -0.00020 1.87859 A30 1.91373 -0.00004 -0.00008 -0.00012 -0.00020 1.91353 A31 1.89260 0.00001 0.00005 0.00002 0.00006 1.89267 A32 1.88162 0.00001 -0.00001 0.00007 0.00006 1.88167 A33 1.93550 -0.00002 -0.00007 -0.00010 -0.00017 1.93534 A34 1.91875 0.00001 0.00007 0.00004 0.00011 1.91885 A35 1.93297 0.00001 0.00003 0.00005 0.00008 1.93305 A36 1.89260 0.00000 -0.00001 -0.00000 -0.00001 1.89260 A37 1.89608 -0.00000 -0.00002 -0.00003 -0.00006 1.89602 A38 1.88673 -0.00000 0.00000 0.00004 0.00004 1.88678 A39 1.97941 -0.00001 -0.00002 0.00000 -0.00002 1.97939 A40 2.13533 0.00004 -0.00010 0.00014 0.00004 2.13537 A41 2.16820 -0.00003 0.00011 -0.00014 -0.00002 2.16818 A42 1.93132 -0.00001 0.00006 -0.00004 0.00002 1.93134 A43 2.10048 -0.00000 -0.00009 -0.00003 -0.00011 2.10037 A44 2.25124 0.00002 0.00003 0.00007 0.00010 2.25133 A45 1.98728 0.00000 -0.00009 0.00001 -0.00007 1.98721 A46 2.08990 -0.00001 -0.00003 -0.00001 -0.00004 2.08986 A47 2.20591 0.00001 0.00011 -0.00000 0.00011 2.20602 A48 2.11566 -0.00000 0.00004 -0.00001 0.00003 2.11568 A49 2.09808 0.00001 0.00004 0.00002 0.00006 2.09814 A50 2.06944 -0.00000 -0.00007 -0.00001 -0.00008 2.06936 A51 2.11152 0.00000 0.00003 0.00000 0.00004 2.11155 A52 2.09985 0.00000 0.00005 0.00001 0.00006 2.09991 A53 2.07174 -0.00000 -0.00009 -0.00001 -0.00010 2.07165 A54 2.09244 0.00001 0.00004 0.00002 0.00006 2.09250 A55 2.09753 0.00000 0.00001 0.00001 0.00002 2.09754 A56 2.09320 -0.00001 -0.00004 -0.00003 -0.00008 2.09312 A57 2.09598 0.00001 0.00002 0.00002 0.00004 2.09602 A58 2.09791 0.00001 0.00005 0.00003 0.00007 2.09798 A59 2.08930 -0.00002 -0.00007 -0.00005 -0.00011 2.08919 A60 2.09284 0.00002 0.00004 0.00004 0.00008 2.09292 A61 2.09303 -0.00001 -0.00002 -0.00003 -0.00005 2.09298 A62 2.09731 -0.00000 -0.00001 -0.00001 -0.00002 2.09729 A63 2.11081 -0.00000 0.00003 -0.00001 0.00002 2.11083 A64 2.08504 0.00001 0.00003 0.00002 0.00005 2.08509 A65 2.08732 -0.00000 -0.00006 -0.00001 -0.00007 2.08725 A66 2.10025 -0.00000 -0.00000 -0.00002 -0.00002 2.10022 A67 2.14936 -0.00000 -0.00001 0.00001 0.00000 2.14936 A68 2.03353 0.00000 0.00001 0.00001 0.00002 2.03355 A69 2.09324 -0.00002 -0.00003 -0.00006 -0.00009 2.09315 A70 2.09034 -0.00000 0.00001 -0.00002 -0.00000 2.09034 A71 2.09961 0.00002 0.00002 0.00007 0.00009 2.09970 A72 2.06525 -0.00001 -0.00002 -0.00003 -0.00005 2.06520 A73 2.07145 -0.00002 -0.00003 -0.00005 -0.00008 2.07137 A74 2.14648 0.00003 0.00006 0.00008 0.00014 2.14662 A75 2.05578 -0.00001 -0.00003 -0.00004 -0.00007 2.05571 A76 2.10686 0.00000 0.00003 0.00002 0.00005 2.10691 A77 2.12054 0.00001 -0.00000 0.00002 0.00002 2.12056 A78 2.08048 -0.00000 0.00001 -0.00000 0.00000 2.08049 A79 2.11727 0.00001 0.00001 0.00002 0.00003 2.11730 A80 2.08543 -0.00001 -0.00002 -0.00002 -0.00004 2.08540 A81 2.08265 -0.00000 -0.00001 -0.00000 -0.00001 2.08264 A82 2.04368 0.00000 0.00002 -0.00000 0.00002 2.04370 A83 2.15685 -0.00000 -0.00001 0.00000 -0.00000 2.15685 A84 3.14072 0.00001 0.00002 0.00003 0.00005 3.14077 A85 3.14276 -0.00001 -0.00004 -0.00009 -0.00013 3.14263 D1 -0.00106 0.00000 -0.00009 0.00005 -0.00004 -0.00110 D2 3.11758 0.00000 -0.00024 0.00012 -0.00012 3.11746 D3 0.00638 -0.00000 0.00004 -0.00005 -0.00001 0.00637 D4 -3.11853 0.00000 -0.00024 -0.00001 -0.00025 -3.11878 D5 1.30616 0.00000 -0.00034 0.00067 0.00033 1.30649 D6 -0.78692 0.00000 -0.00028 0.00066 0.00038 -0.78653 D7 -2.88932 0.00001 -0.00033 0.00073 0.00040 -2.88892 D8 -0.00368 -0.00000 0.00007 -0.00011 -0.00005 -0.00373 D9 -3.13930 -0.00000 -0.00026 0.00004 -0.00022 -3.13952 D10 0.00335 -0.00000 -0.00005 -0.00004 -0.00008 0.00327 D11 -3.12828 -0.00000 -0.00003 -0.00006 -0.00008 -3.12836 D12 3.13831 -0.00000 0.00032 -0.00020 0.00012 3.13843 D13 0.00668 -0.00001 0.00034 -0.00022 0.00012 0.00680 D14 -1.62494 -0.00001 -0.00028 -0.00062 -0.00090 -1.62584 D15 2.50516 -0.00001 -0.00029 -0.00065 -0.00094 2.50421 D16 0.47577 -0.00001 -0.00031 -0.00066 -0.00097 0.47481 D17 1.52397 -0.00001 -0.00069 -0.00043 -0.00112 1.52286 D18 -0.62911 -0.00001 -0.00069 -0.00047 -0.00116 -0.63028 D19 -2.65850 -0.00001 -0.00071 -0.00048 -0.00119 -2.65968 D20 0.00295 0.00000 -0.00007 0.00023 0.00016 0.00311 D21 3.13758 -0.00000 -0.00004 -0.00004 -0.00008 3.13750 D22 -0.00103 -0.00000 0.00004 -0.00025 -0.00021 -0.00124 D23 -3.13553 0.00000 0.00001 0.00003 0.00004 -3.13550 D24 -0.00144 0.00000 0.00000 0.00016 0.00017 -0.00127 D25 3.12980 0.00001 -0.00002 0.00019 0.00017 3.12997 D26 -0.00459 -0.00000 0.00012 -0.00003 0.00008 -0.00451 D27 -3.12273 -0.00000 0.00027 -0.00011 0.00016 -3.12257 D28 0.00978 0.00000 -0.00008 -0.00001 -0.00009 0.00968 D29 3.13721 0.00000 0.00005 0.00004 0.00009 3.13730 D30 0.94747 -0.00000 -0.00029 0.00012 -0.00018 0.94729 D31 3.05532 0.00000 -0.00030 0.00009 -0.00021 3.05511 D32 -1.10409 0.00000 -0.00028 0.00018 -0.00010 -1.10419 D33 3.08157 -0.00000 -0.00030 0.00011 -0.00019 3.08138 D34 -1.09377 -0.00000 -0.00031 0.00009 -0.00022 -1.09399 D35 1.03001 -0.00000 -0.00028 0.00017 -0.00011 1.02990 D36 -1.12277 0.00000 -0.00023 0.00016 -0.00007 -1.12284 D37 0.98508 0.00000 -0.00024 0.00014 -0.00010 0.98498 D38 3.10886 0.00000 -0.00021 0.00022 0.00001 3.10887 D39 -1.08756 0.00001 -0.00012 -0.00003 -0.00015 -1.08771 D40 1.05972 -0.00001 -0.00012 -0.00008 -0.00021 1.05951 D41 3.11380 0.00000 -0.00015 0.00000 -0.00015 3.11365 D42 3.09355 0.00001 -0.00009 0.00003 -0.00006 3.09349 D43 -1.04236 -0.00000 -0.00009 -0.00002 -0.00011 -1.04247 D44 1.01172 0.00001 -0.00012 0.00006 -0.00006 1.01166 D45 0.97454 -0.00000 -0.00011 -0.00014 -0.00024 0.97430 D46 3.12182 -0.00002 -0.00011 -0.00019 -0.00030 3.12152 D47 -1.10729 -0.00001 -0.00014 -0.00011 -0.00024 -1.10753 D48 -0.01648 0.00000 0.00001 0.00015 0.00016 -0.01632 D49 3.13559 -0.00000 0.00008 0.00004 0.00012 3.13571 D50 2.06502 -0.00000 -0.00001 0.00009 0.00009 2.06510 D51 -1.06610 -0.00000 0.00007 -0.00002 0.00005 -1.06605 D52 -2.11371 0.00000 -0.00004 0.00022 0.00018 -2.11353 D53 1.03836 0.00000 0.00004 0.00010 0.00014 1.03850 D54 1.03278 0.00001 -0.00024 -0.00006 -0.00030 1.03248 D55 3.12557 0.00001 -0.00025 -0.00010 -0.00034 3.12522 D56 -1.07374 0.00002 -0.00018 0.00001 -0.00017 -1.07391 D57 -1.12635 -0.00001 -0.00032 -0.00014 -0.00046 -1.12682 D58 0.96643 -0.00001 -0.00033 -0.00018 -0.00051 0.96593 D59 3.05031 -0.00000 -0.00027 -0.00007 -0.00034 3.04998 D60 3.10651 -0.00001 -0.00029 -0.00016 -0.00045 3.10605 D61 -1.08389 -0.00001 -0.00030 -0.00020 -0.00050 -1.08439 D62 0.99999 0.00000 -0.00024 -0.00009 -0.00033 0.99966 D63 2.32432 -0.00000 0.00085 -0.00041 0.00044 2.32477 D64 -0.84274 -0.00001 0.00069 -0.00033 0.00036 -0.84239 D65 -1.78521 0.00000 0.00093 -0.00038 0.00055 -1.78466 D66 1.33090 -0.00000 0.00076 -0.00030 0.00046 1.33137 D67 0.27197 -0.00000 0.00094 -0.00039 0.00055 0.27252 D68 -2.89510 -0.00000 0.00077 -0.00031 0.00046 -2.89464 D69 -0.01036 -0.00000 0.00001 0.00005 0.00006 -0.01030 D70 -3.13667 -0.00000 -0.00013 -0.00000 -0.00014 -3.13681 D71 3.11271 -0.00000 0.00033 -0.00000 0.00032 3.11304 D72 -0.01360 -0.00000 0.00018 -0.00005 0.00013 -0.01348 D73 2.91895 0.00000 0.00289 0.00010 0.00299 2.92194 D74 -0.22589 0.00000 0.00292 0.00009 0.00300 -0.22288 D75 -0.23873 0.00000 0.00305 0.00015 0.00320 -0.23554 D76 2.89962 0.00000 0.00307 0.00014 0.00321 2.90283 D77 3.13023 0.00000 0.00016 -0.00000 0.00016 3.13039 D78 -0.02482 -0.00000 0.00028 -0.00002 0.00026 -0.02456 D79 -0.00818 0.00000 0.00014 0.00001 0.00015 -0.00803 D80 3.11996 -0.00000 0.00026 -0.00001 0.00025 3.12021 D81 -3.13188 -0.00000 -0.00013 -0.00001 -0.00014 -3.13202 D82 0.00268 -0.00000 -0.00008 -0.00001 -0.00008 0.00259 D83 0.00656 -0.00000 -0.00011 -0.00002 -0.00013 0.00643 D84 3.14111 -0.00000 -0.00005 -0.00002 -0.00007 3.14104 D85 0.00447 -0.00000 -0.00008 -0.00000 -0.00008 0.00438 D86 3.13868 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.12389 0.00000 -0.00020 0.00001 -0.00019 -3.12407 D88 0.01033 0.00000 -0.00012 0.00002 -0.00010 0.01023 D89 3.14058 0.00000 0.00003 0.00003 0.00005 3.14064 D90 0.00100 0.00000 -0.00001 0.00000 -0.00000 0.00100 D91 0.00635 0.00000 -0.00005 0.00002 -0.00004 0.00631 D92 -3.13323 0.00000 -0.00009 -0.00000 -0.00009 -3.13332 D93 3.14101 -0.00000 -0.00000 -0.00003 -0.00003 3.14098 D94 0.00148 -0.00000 -0.00003 -0.00004 -0.00007 0.00140 D95 -0.00259 -0.00000 0.00004 -0.00001 0.00002 -0.00257 D96 3.14106 -0.00000 0.00000 -0.00002 -0.00001 3.14104 D97 -0.00126 0.00000 0.00002 0.00002 0.00004 -0.00121 D98 -3.13580 0.00000 -0.00003 0.00002 -0.00001 -3.13582 D99 3.13828 0.00000 0.00006 0.00002 0.00008 3.13836 D100 0.00373 0.00000 0.00000 0.00002 0.00003 0.00375 D101 -3.13290 -0.00000 0.00004 -0.00005 -0.00000 -3.13290 D102 0.00992 -0.00000 0.00001 -0.00013 -0.00012 0.00980 D103 -0.00111 0.00000 -0.00003 0.00006 0.00003 -0.00108 D104 -3.14148 -0.00000 -0.00006 -0.00002 -0.00009 -3.14156 D105 -0.00720 -0.00000 -0.00010 0.00005 -0.00004 -0.00725 D106 3.13391 -0.00000 -0.00005 0.00003 -0.00002 3.13389 D107 -3.13869 -0.00000 -0.00002 -0.00006 -0.00008 -3.13877 D108 0.00243 -0.00000 0.00002 -0.00008 -0.00006 0.00237 D109 3.14113 -0.00000 0.00001 -0.00002 -0.00001 3.14112 D110 -0.00064 0.00000 0.00002 0.00002 0.00004 -0.00060 D111 -0.00170 0.00000 0.00005 0.00006 0.00011 -0.00159 D112 3.13971 0.00000 0.00005 0.00011 0.00016 3.13988 D113 -3.14059 -0.00000 -0.00000 -0.00004 -0.00004 -3.14064 D114 0.00051 0.00000 0.00001 0.00002 0.00003 0.00054 D115 0.00118 -0.00000 -0.00001 -0.00009 -0.00009 0.00109 D116 -3.14090 -0.00000 0.00000 -0.00002 -0.00002 -3.14092 D117 0.00007 0.00000 0.00000 0.00006 0.00007 0.00014 D118 -3.14102 0.00000 0.00002 0.00008 0.00010 -3.14092 D119 -3.14102 -0.00000 -0.00001 -0.00000 -0.00001 -3.14103 D120 0.00107 0.00000 0.00002 0.00001 0.00003 0.00109 D121 3.13919 0.00000 0.00003 -0.00000 0.00003 3.13923 D122 -0.00193 0.00000 -0.00001 0.00002 0.00001 -0.00192 D123 -0.00289 -0.00000 0.00001 -0.00001 -0.00000 -0.00289 D124 3.13917 -0.00000 -0.00003 0.00001 -0.00002 3.13915 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012846 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-1.309949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937799 8.066172 6.755770 2 9 0 -1.998115 10.803892 2.729588 3 9 0 2.417874 9.286766 -0.062764 4 8 0 1.111851 8.452186 4.483002 5 7 0 1.109956 11.290945 5.060784 6 7 0 2.113644 11.104191 5.959841 7 7 0 2.637309 12.777901 4.533742 8 7 0 -0.481110 7.373967 6.518361 9 7 0 3.726314 4.044888 11.963364 10 6 0 3.002111 12.014405 5.601050 11 6 0 1.444736 12.294881 4.223726 12 6 0 -0.096751 10.477416 5.098467 13 6 0 -0.039423 9.218037 4.175740 14 6 0 -1.341860 8.360597 4.402043 15 6 0 -1.399043 7.128088 3.476559 16 6 0 -1.452186 7.919302 5.842654 17 6 0 -2.154320 7.338644 8.109337 18 6 0 -0.849797 7.040571 7.810444 19 6 0 2.956764 4.552594 11.264959 20 6 0 0.130737 6.407962 8.710173 21 6 0 -0.113663 6.294005 10.088953 22 6 0 0.806123 5.686317 10.928664 23 6 0 2.004918 5.178896 10.402968 24 6 0 2.264135 5.291871 9.029406 25 6 0 1.335270 5.900546 8.197725 26 6 0 0.084112 9.640084 2.707316 27 6 0 1.205625 9.269925 1.957855 28 6 0 1.313405 9.664368 0.635348 29 6 0 0.349636 10.423562 -0.005745 30 6 0 -0.772661 10.800719 0.726768 31 6 0 -0.879338 10.407178 2.049851 32 1 0 3.936675 12.135550 6.127550 33 1 0 0.802959 12.639382 3.428184 34 1 0 0.938593 7.989696 5.324329 35 1 0 -2.199440 8.997749 4.181611 36 1 0 -2.697812 7.163323 9.023663 37 1 0 -1.024329 6.693191 10.517386 38 1 0 0.605684 5.607928 11.989722 39 1 0 3.187831 4.902196 8.620284 40 1 0 1.538170 5.980053 7.138366 41 1 0 1.983776 8.675940 2.414668 42 1 0 0.471364 10.711007 -1.041900 43 1 0 -1.561447 11.393903 0.282095 44 1 0 -0.944792 11.106472 4.830997 45 1 0 -0.217740 10.160592 6.132739 46 1 0 -0.537272 6.479339 3.639144 47 1 0 -2.305986 6.554066 3.676461 48 1 0 -1.414049 7.431748 2.428711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958655 0.000000 3 F 8.755883 5.440576 0.000000 4 O 4.659844 4.275146 4.802729 0.000000 5 N 5.445774 3.915585 5.654921 2.896962 0.000000 6 N 5.948121 5.237488 6.298203 3.196525 1.360357 7 N 7.630179 5.351527 5.776162 4.587091 2.195819 8 N 2.563363 5.331087 7.441378 2.800494 4.471995 9 N 9.364836 12.795149 13.183970 9.067277 10.343901 10 C 7.225265 5.891766 6.313489 4.184796 2.096553 11 C 6.595441 4.038406 5.326326 3.865792 1.349308 12 C 4.078272 3.055055 5.863386 2.437431 1.455813 13 C 4.047707 2.905644 4.899791 1.416464 2.530083 14 C 2.858975 3.032733 5.909982 2.456754 3.877149 15 C 3.741790 3.798471 5.635206 3.011770 5.112164 16 C 1.749970 4.279028 7.191751 2.950747 4.306260 17 C 1.724900 6.401097 9.564694 5.005812 5.964047 18 C 2.554201 6.426221 8.815354 4.112492 5.428346 19 C 8.211205 11.682556 12.289024 8.037752 9.343868 20 C 3.998158 7.721632 9.512251 4.796916 6.174174 21 C 4.714492 8.834619 10.882218 6.130768 7.193687 22 C 6.090460 10.063705 11.677862 7.020687 8.120110 23 C 6.787405 10.322094 11.250630 6.823342 8.166825 24 C 6.318724 9.393447 9.932289 5.655540 7.284983 25 C 5.002828 8.065654 8.993008 4.512199 6.240799 26 C 5.291420 2.385501 3.639316 2.370741 3.052296 27 C 6.452672 3.634912 2.356423 2.655910 3.704301 28 C 7.621452 4.080505 1.360072 4.039115 4.719283 29 C 7.879252 3.624726 2.360755 4.961467 5.196168 30 C 6.965231 2.347986 3.618692 4.814176 4.750607 31 C 5.644754 1.367877 4.073091 3.702304 3.715381 32 H 8.013295 6.967151 6.981569 4.924565 3.137147 33 H 6.780881 3.420976 5.102421 4.329049 2.139606 34 H 4.132951 4.824587 5.735106 0.975575 3.316183 35 H 2.835366 2.326167 6.278363 3.369440 4.121140 36 H 2.452768 7.304704 10.641541 6.065666 6.873192 37 H 4.438040 8.859792 11.424314 6.638607 7.447752 38 H 6.781850 10.932881 12.731076 8.043435 8.975586 39 H 7.142163 9.819590 9.757694 5.833456 7.602875 40 H 4.953037 7.430482 7.972735 3.652964 5.718854 41 H 6.590818 4.525794 2.588285 2.255731 3.821485 42 H 8.911857 4.509000 2.603089 6.003086 6.163350 43 H 7.407874 2.555193 4.515967 5.783411 5.475661 44 H 4.113423 2.370014 6.210294 3.375814 2.075770 45 H 3.489052 3.894228 6.789278 2.721782 2.046842 46 H 4.241924 4.654365 5.506238 2.706258 5.280717 47 H 3.488236 4.364903 6.615460 3.991865 6.001919 48 H 4.631171 3.435551 4.932765 3.411975 5.309596 6 7 8 9 10 6 N 0.000000 7 N 2.260374 0.000000 8 N 4.578130 6.547195 0.000000 9 N 9.406208 11.517410 7.644164 0.000000 10 C 1.321588 1.362040 5.874348 10.223342 0.000000 11 C 2.208908 1.323498 5.761045 11.539930 2.097881 12 C 2.453703 3.617490 3.434418 10.154804 3.495407 13 C 3.372876 4.468298 3.013893 10.079153 4.370596 14 C 4.679162 5.946739 2.488600 10.073992 5.801553 15 C 5.857906 7.023543 3.186788 10.382739 6.910840 16 C 4.782510 6.484074 1.302674 8.904552 6.055494 17 C 6.084011 8.082704 2.309131 7.764291 7.398853 18 C 5.359079 7.470853 1.384399 6.867435 6.667656 19 C 8.472223 10.633298 6.504562 1.156608 9.368060 20 C 5.792306 8.018828 2.472157 5.394028 7.024502 21 C 6.719253 8.970459 3.748395 4.828806 7.910266 22 C 7.466737 9.723108 4.894477 3.506053 8.558652 23 C 7.406910 9.622506 5.107724 2.585346 8.412906 24 C 6.574796 8.740189 4.263430 3.507285 7.582262 25 C 5.717684 7.900512 2.879318 4.831211 6.848383 26 C 4.103843 4.438529 4.469768 11.412549 4.746137 27 C 4.494989 4.581573 5.218999 11.565686 4.902286 28 C 5.573482 5.161810 6.563236 12.873408 5.747399 29 C 6.258051 5.602080 7.249423 13.976731 6.403324 30 C 5.983971 5.479981 6.735739 13.861570 6.283356 31 C 4.973107 4.914962 5.415398 12.647866 5.500895 32 H 2.101254 2.154342 6.507092 9.977966 1.079485 33 H 3.237900 2.146226 6.238800 12.460363 3.154079 34 H 3.388909 5.141748 1.954582 8.210340 4.531332 35 H 5.118779 6.148796 3.324113 10.963625 6.178281 36 H 6.933077 8.952452 3.351817 7.722426 8.230212 37 H 7.076370 9.286295 4.092767 5.627874 8.288419 38 H 8.297127 10.541710 5.851137 3.490289 9.359537 39 H 6.833489 8.889861 4.897842 3.493012 7.728763 40 H 5.289318 7.362263 2.530790 5.640341 6.396864 41 H 4.299014 4.663011 4.960957 10.754566 4.726033 42 H 7.202504 6.328598 8.318689 14.972266 7.227193 43 H 6.769566 6.133637 7.497868 14.779056 7.035792 44 H 3.260112 3.964024 4.122353 11.070495 4.122544 45 H 2.521036 4.190275 2.825482 9.324890 3.753233 46 H 5.813970 7.109864 3.015526 9.664231 6.856622 47 H 6.741706 7.994200 3.475457 10.552601 7.854632 48 H 6.196800 7.030363 4.195110 11.349174 7.111044 11 12 13 14 15 11 C 0.000000 12 C 2.538609 0.000000 13 C 3.416431 1.562288 0.000000 14 C 4.824470 2.552690 1.575677 0.000000 15 C 5.944837 3.942657 2.589461 1.542358 0.000000 16 C 5.491702 2.989142 2.541892 1.510720 2.495446 17 C 7.253652 4.811529 4.845420 3.930459 4.698660 18 C 6.762929 4.442274 4.313831 3.688061 4.369427 19 C 10.573940 9.080369 9.000029 8.948669 9.287918 20 C 7.517354 5.445789 5.337280 4.953918 5.499957 21 C 8.534636 6.512002 6.597087 6.174157 6.787611 22 C 9.435949 7.600066 7.667462 7.373085 7.904134 23 C 9.441085 7.786466 7.698854 7.572004 7.959991 24 C 8.532768 6.922133 6.654264 6.620631 6.901064 25 C 7.529421 5.709975 5.391835 5.256051 5.592203 26 C 3.346453 2.539968 1.532858 2.557847 3.016887 27 C 3.787045 3.608000 2.543984 3.645629 3.698408 28 C 4.451214 4.750686 3.816246 4.789388 4.675743 29 C 4.752842 5.123977 4.369151 5.152240 5.103378 30 C 4.402055 4.435441 3.864962 4.448127 4.630542 31 C 3.700065 3.148243 2.576610 3.152019 3.613588 32 H 3.140015 4.480731 5.303847 6.714952 7.782822 33 H 1.078632 2.876356 3.601951 4.884327 5.935108 34 H 4.472374 2.704015 1.945403 2.487698 3.101800 35 H 4.914557 2.729714 2.171229 1.090870 2.152526 36 H 8.156776 5.758115 5.898410 4.963008 5.697228 37 H 8.779827 6.674237 6.896474 6.346533 7.064191 38 H 10.282511 8.467273 8.631764 8.303191 8.877148 39 H 8.776098 7.367139 6.985386 7.090288 7.242370 40 H 6.955639 5.201964 4.663742 4.631309 4.832602 41 H 4.081665 3.844045 2.736526 3.887023 3.868710 42 H 5.584168 6.171015 5.451021 6.200703 6.062359 43 H 5.038388 5.116905 4.712900 5.120853 5.331805 44 H 2.736958 1.089232 2.194366 2.807400 4.227102 45 H 3.311095 1.088455 2.179461 2.738419 4.200816 46 H 6.171761 4.278820 2.834829 2.183691 1.090853 47 H 6.879272 4.721811 3.533176 2.172456 1.091791 48 H 5.919864 4.258985 2.851760 2.182202 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.442950 0.000000 18 C 2.237686 1.371118 0.000000 19 C 7.757252 6.621421 5.710833 0.000000 20 C 3.607279 2.539421 1.473484 4.237423 0.000000 21 C 4.739651 3.028933 2.508159 3.720622 1.404904 22 C 5.996138 4.409423 3.781451 2.454319 2.428707 23 C 6.344908 5.217712 4.282104 1.428739 2.808685 24 C 5.556062 4.955658 3.773644 2.454377 2.428776 25 C 4.170329 3.775338 2.494827 3.722116 1.403914 26 C 3.892512 6.284030 5.802721 10.361850 6.817850 27 C 4.896919 7.270475 6.591478 10.580260 7.412153 28 C 6.148966 8.561227 7.940136 11.908799 8.786676 29 C 6.612236 9.035545 8.600935 12.972824 9.598968 30 C 5.910720 8.270264 8.020170 12.806294 9.156812 31 C 4.571984 6.910778 6.672282 11.571951 7.834147 32 H 6.848193 8.002376 7.190359 9.211647 7.345772 33 H 5.761467 7.665280 7.299485 11.465168 8.196456 34 H 2.447333 4.212629 3.206235 7.153864 3.823408 35 H 2.116719 4.264000 4.338261 9.824442 5.713545 36 H 3.498843 1.078013 2.214074 6.619180 2.944407 37 H 4.851755 2.737186 2.734715 4.581498 2.163689 38 H 6.882131 5.066595 4.651586 2.677049 3.408969 39 H 6.192569 5.893719 4.640143 2.677671 3.408993 40 H 3.792333 4.052535 2.697921 4.591168 2.152801 41 H 4.912171 7.165295 6.310148 9.812051 6.943404 42 H 7.674031 10.100108 9.673756 13.984350 10.664668 43 H 6.557790 8.835289 8.725479 13.705512 9.937585 44 H 3.382152 5.138774 5.041595 9.978544 6.187145 45 H 2.575149 3.952299 3.598433 8.238131 4.565833 46 H 2.786757 4.830722 4.220473 8.606607 5.115336 47 H 2.699117 4.504326 4.409874 9.449219 5.594392 48 H 3.448792 5.729413 5.425352 10.269996 6.549142 21 22 23 24 25 21 C 0.000000 22 C 1.385787 0.000000 23 C 2.414635 1.403903 0.000000 24 C 2.789415 2.426637 1.402366 0.000000 25 C 2.414739 2.789968 2.415017 1.387432 0.000000 26 C 8.107029 9.151182 9.100261 7.976733 6.759743 27 C 8.758504 9.668364 9.417819 8.182432 7.092637 28 C 10.137382 11.046926 10.770518 9.512246 8.447270 29 C 10.916539 11.925233 11.772332 10.565676 9.419452 30 C 10.411305 11.520779 11.530338 10.416493 9.179884 31 C 9.062649 10.196108 10.267835 9.206626 7.937920 32 H 8.137666 8.628074 8.390824 7.619324 7.065990 33 H 9.244991 10.227527 10.283539 9.353857 8.273076 34 H 5.165680 6.060665 5.901713 4.771049 3.574675 35 H 6.823298 8.094548 8.424105 7.560301 6.181910 36 H 2.927179 4.253014 5.287353 5.303138 4.306103 37 H 1.082689 2.129201 3.388587 3.871921 3.402473 38 H 2.145013 1.082666 2.158637 3.407906 3.872617 39 H 3.872207 3.408225 2.157269 1.082794 2.146448 40 H 3.396040 3.871503 3.393720 2.139311 1.081541 41 H 8.304668 9.100156 8.720247 7.435407 6.447256 42 H 11.989498 12.986684 12.803946 11.576367 10.452633 43 H 11.148072 12.309807 12.400699 11.330724 10.061070 44 H 7.176121 8.344179 8.653543 7.857063 6.605695 45 H 5.532898 6.638397 6.927651 6.185048 4.982368 46 H 6.466361 7.454575 7.341880 6.189740 4.962063 47 H 6.781885 7.939311 8.106842 7.150745 5.841888 48 H 7.852692 8.956834 8.964008 7.853488 6.571518 26 27 28 29 30 26 C 0.000000 27 C 1.398750 0.000000 28 C 2.409316 1.384278 0.000000 29 C 2.836379 2.432966 1.384278 0.000000 30 C 2.450246 2.787925 2.377251 1.392255 0.000000 31 C 1.396040 2.376737 2.713062 2.395020 1.384487 32 H 5.724298 5.749504 6.569061 7.308561 7.288900 33 H 3.167361 3.698276 4.112322 4.111840 3.627796 34 H 3.209778 3.611571 4.993151 5.888996 5.654009 35 H 2.792982 4.075984 5.035915 5.105359 4.149981 36 H 7.332781 8.342676 9.628547 10.072056 9.261497 37 H 8.420808 9.212916 10.580527 11.248988 10.620326 38 H 10.133774 10.696191 12.077971 12.928539 12.478744 39 H 8.188030 8.209394 9.484247 10.627756 10.620059 40 H 5.928264 6.145855 7.477562 8.496806 8.347895 41 H 2.150335 1.080284 2.142981 3.403380 3.868028 42 H 3.918349 3.407989 2.148871 1.082155 2.164216 43 H 3.415471 3.869902 3.373552 2.162557 1.082490 44 H 2.778302 4.031396 4.978212 5.053315 4.119201 45 H 3.477868 4.499880 5.728172 6.170256 5.471949 46 H 3.353317 3.694834 4.753126 5.443228 5.216481 47 H 4.021856 4.760348 5.658829 5.965231 5.393129 48 H 2.683068 3.234701 3.954712 4.241240 3.828571 31 32 33 34 35 31 C 0.000000 32 H 6.542850 0.000000 33 H 3.116514 4.166605 0.000000 34 H 4.457723 5.178974 5.023280 0.000000 35 H 2.876380 7.161312 4.779492 3.488442 0.000000 36 H 7.903385 8.782194 8.576247 5.252751 5.201823 37 H 9.247370 8.573301 9.431487 5.701036 6.843531 38 H 11.137285 9.384584 11.080622 7.085979 8.962488 39 H 9.487743 7.687386 9.618189 5.045299 8.093087 40 H 7.164968 6.683167 7.658502 2.772884 5.640800 41 H 3.365664 5.437666 4.257982 3.166934 4.552466 42 H 3.387570 8.089420 4.879573 6.939216 6.111752 43 H 2.136319 8.059077 4.127894 6.577458 4.621127 44 H 2.868462 5.154491 2.715204 3.674889 2.538219 45 H 4.143488 4.599962 3.807998 2.589096 3.014339 46 H 4.250974 7.628964 6.307682 2.701704 3.065855 47 H 4.419011 8.725344 6.838001 3.912007 2.497623 48 H 3.046741 8.027291 5.747479 3.772377 2.478277 36 37 38 39 40 36 H 0.000000 37 H 2.291893 0.000000 38 H 4.704236 2.450002 0.000000 39 H 6.317927 4.954690 4.303331 0.000000 40 H 4.785187 4.300319 4.954156 2.465611 0.000000 41 H 8.239180 8.867582 10.148571 7.362103 5.457077 42 H 11.133072 12.328707 13.995807 11.596520 9.509824 43 H 9.777737 11.275919 13.237918 11.585477 9.269620 44 H 6.016639 7.198499 9.158892 8.362434 6.145668 45 H 4.846836 5.647883 7.463847 6.740661 4.644504 46 H 5.841986 6.898780 8.473361 6.416816 4.098939 47 H 5.396044 6.961339 8.859080 7.573116 5.204980 48 H 6.724097 8.131666 9.940753 8.118590 5.744899 41 42 43 44 45 41 H 0.000000 42 H 4.286811 0.000000 43 H 4.950131 2.520245 0.000000 44 H 4.508065 6.054157 4.599499 0.000000 45 H 4.568907 7.228642 6.128347 1.765737 0.000000 46 H 3.560910 6.390347 6.039177 4.795514 4.457773 47 H 4.949397 6.874356 5.958195 4.889807 4.837469 48 H 3.618483 5.133562 4.508698 4.415289 4.753690 46 47 48 46 H 0.000000 47 H 1.770685 0.000000 48 H 1.772278 1.767133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259039 0.0706252 0.0648431 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9647921410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.002101 -0.000487 0.000835 Rot= 1.000000 0.000025 -0.000033 0.000044 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3621 1045. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2218 1168. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269094 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022436 -0.000002125 -0.000010776 2 9 -0.000001143 0.000000012 0.000005868 3 9 0.000006760 -0.000002416 -0.000007448 4 8 0.000007680 0.000005691 0.000019495 5 7 -0.000013407 -0.000021026 -0.000005806 6 7 -0.000007473 -0.000000538 -0.000013923 7 7 0.000014716 -0.000037347 0.000021261 8 7 0.000019429 -0.000016920 -0.000008188 9 7 -0.000012169 0.000006784 -0.000015437 10 6 0.000029801 0.000052235 -0.000002949 11 6 -0.000031815 -0.000006702 0.000004799 12 6 0.000011587 0.000026421 -0.000002619 13 6 -0.000031047 -0.000020980 0.000014396 14 6 0.000050177 0.000018540 -0.000002581 15 6 -0.000015564 -0.000004664 -0.000001964 16 6 -0.000063305 0.000014153 0.000016328 17 6 0.000006645 -0.000002950 0.000018634 18 6 -0.000006103 0.000004211 -0.000004890 19 6 0.000012410 -0.000013103 0.000015168 20 6 0.000004040 -0.000001266 -0.000003883 21 6 0.000004413 -0.000006045 0.000007475 22 6 -0.000013863 0.000007770 -0.000009829 23 6 0.000009643 -0.000003536 -0.000007585 24 6 -0.000011339 0.000004299 -0.000001135 25 6 0.000003718 -0.000001944 -0.000001637 26 6 0.000015790 -0.000005462 -0.000011980 27 6 0.000007259 -0.000010487 0.000004400 28 6 -0.000030471 0.000016993 -0.000002093 29 6 0.000019719 -0.000007306 -0.000004895 30 6 -0.000009106 0.000002243 0.000016453 31 6 -0.000007807 0.000011182 -0.000023632 32 1 0.000003017 -0.000004551 0.000004491 33 1 0.000008615 0.000002569 -0.000004478 34 1 -0.000000543 0.000000744 -0.000012111 35 1 -0.000004725 0.000000394 -0.000001914 36 1 -0.000004155 -0.000000326 -0.000001984 37 1 0.000000008 -0.000000398 0.000003458 38 1 -0.000000034 -0.000002231 0.000003166 39 1 0.000003861 -0.000002309 -0.000003600 40 1 0.000002182 -0.000002620 -0.000000107 41 1 -0.000005288 0.000005612 0.000003279 42 1 0.000000882 0.000000418 0.000002463 43 1 -0.000002801 0.000001837 0.000002689 44 1 -0.000004968 -0.000000794 0.000007837 45 1 0.000003542 -0.000008033 -0.000002131 46 1 0.000002824 0.000002728 0.000001518 47 1 0.000003693 0.000002452 0.000000340 48 1 0.000002277 -0.000001207 -0.000003939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063305 RMS 0.000013472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028538 RMS 0.000006801 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.55D-07 DEPred=-1.31D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.11D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00066 0.00227 0.00251 0.00357 0.00683 Eigenvalues --- 0.00836 0.00884 0.01246 0.01530 0.01591 Eigenvalues --- 0.01762 0.01828 0.01931 0.02039 0.02055 Eigenvalues --- 0.02113 0.02120 0.02144 0.02155 0.02158 Eigenvalues --- 0.02160 0.02188 0.02194 0.02203 0.02206 Eigenvalues --- 0.02228 0.02237 0.02258 0.02273 0.02284 Eigenvalues --- 0.02330 0.02436 0.02476 0.02681 0.02787 Eigenvalues --- 0.03899 0.04353 0.04560 0.05026 0.05431 Eigenvalues --- 0.05490 0.05573 0.05795 0.05830 0.06052 Eigenvalues --- 0.06871 0.08178 0.08693 0.09770 0.12839 Eigenvalues --- 0.15167 0.15763 0.15941 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16013 0.16070 0.16159 0.16859 0.17342 Eigenvalues --- 0.18241 0.19283 0.20544 0.22038 0.22177 Eigenvalues --- 0.22391 0.22964 0.23002 0.23529 0.23757 Eigenvalues --- 0.24275 0.24438 0.24722 0.24937 0.24982 Eigenvalues --- 0.25031 0.25051 0.25350 0.25755 0.25801 Eigenvalues --- 0.27198 0.27361 0.28297 0.28709 0.29405 Eigenvalues --- 0.30564 0.32102 0.34030 0.34582 0.34722 Eigenvalues --- 0.34738 0.34843 0.35059 0.35203 0.35508 Eigenvalues --- 0.35611 0.35646 0.35681 0.35716 0.35724 Eigenvalues --- 0.35799 0.35944 0.36165 0.36246 0.36670 Eigenvalues --- 0.37402 0.37770 0.41188 0.41495 0.42172 Eigenvalues --- 0.42250 0.42838 0.44073 0.45194 0.45887 Eigenvalues --- 0.46343 0.46395 0.46702 0.46882 0.47388 Eigenvalues --- 0.47605 0.48225 0.49221 0.49923 0.50865 Eigenvalues --- 0.51392 0.51520 0.53272 0.54295 0.59604 Eigenvalues --- 0.63905 0.64737 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.20828103D-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: 1.60670 -0.33268 -0.87921 0.60518 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084568 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00002 -0.00012 0.00001 -0.00011 3.30685 R2 3.25959 0.00001 0.00002 0.00000 0.00002 3.25961 R3 2.58491 0.00000 -0.00001 0.00001 -0.00000 2.58491 R4 2.57016 0.00001 0.00014 -0.00005 0.00009 2.57025 R5 2.67673 0.00000 0.00004 0.00001 0.00005 2.67678 R6 1.84357 -0.00001 0.00002 -0.00003 -0.00001 1.84356 R7 2.57070 0.00001 0.00003 -0.00001 0.00002 2.57072 R8 2.54982 -0.00001 -0.00007 0.00002 -0.00005 2.54978 R9 2.75109 -0.00001 -0.00003 -0.00001 -0.00004 2.75104 R10 2.49744 0.00002 0.00005 0.00000 0.00005 2.49749 R11 2.57388 -0.00003 -0.00009 -0.00000 -0.00009 2.57379 R12 2.50105 0.00002 0.00007 -0.00002 0.00005 2.50110 R13 2.46170 0.00001 0.00001 0.00000 0.00002 2.46171 R14 2.61614 0.00000 0.00002 -0.00000 0.00001 2.61615 R15 2.18567 -0.00002 -0.00003 0.00001 -0.00003 2.18564 R16 2.03993 0.00000 0.00001 -0.00000 0.00001 2.03994 R17 2.03832 -0.00000 0.00001 -0.00001 0.00000 2.03832 R18 2.95230 0.00000 -0.00002 0.00002 0.00000 2.95230 R19 2.05835 0.00000 0.00002 -0.00001 0.00002 2.05837 R20 2.05688 -0.00000 0.00003 -0.00001 0.00001 2.05690 R21 2.97760 -0.00002 -0.00025 0.00005 -0.00020 2.97740 R22 2.89668 0.00002 0.00003 0.00004 0.00007 2.89676 R23 2.91463 0.00001 0.00004 -0.00000 0.00004 2.91467 R24 2.85485 0.00001 0.00003 0.00001 0.00003 2.85488 R25 2.06145 0.00000 0.00004 -0.00001 0.00003 2.06148 R26 2.06141 0.00000 0.00002 -0.00001 0.00001 2.06143 R27 2.06319 -0.00000 -0.00001 -0.00001 -0.00001 2.06317 R28 2.06181 0.00000 0.00001 0.00000 0.00001 2.06182 R29 2.59104 -0.00000 0.00001 -0.00000 0.00000 2.59104 R30 2.03715 0.00000 -0.00000 0.00000 -0.00000 2.03715 R31 2.78448 -0.00000 -0.00002 0.00000 -0.00002 2.78446 R32 2.69992 0.00000 0.00004 -0.00002 0.00003 2.69995 R33 2.65488 0.00000 -0.00001 0.00001 0.00001 2.65489 R34 2.65301 0.00000 -0.00004 0.00002 -0.00002 2.65299 R35 2.61876 -0.00001 -0.00002 -0.00001 -0.00003 2.61873 R36 2.04599 0.00000 0.00001 -0.00000 0.00001 2.04600 R37 2.65299 0.00001 -0.00002 0.00002 0.00001 2.65300 R38 2.04594 0.00000 0.00001 0.00000 0.00001 2.04596 R39 2.65009 -0.00000 -0.00003 0.00001 -0.00002 2.65007 R40 2.62187 -0.00001 0.00000 -0.00001 -0.00001 2.62186 R41 2.04618 0.00000 0.00001 0.00000 0.00001 2.04620 R42 2.04382 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R43 2.64326 -0.00001 -0.00001 -0.00000 -0.00002 2.64324 R44 2.63813 0.00001 0.00006 -0.00001 0.00005 2.63819 R45 2.61591 0.00001 -0.00000 0.00002 0.00001 2.61592 R46 2.04144 -0.00000 -0.00002 -0.00000 -0.00002 2.04142 R47 2.61591 -0.00001 -0.00008 0.00001 -0.00006 2.61584 R48 2.63098 0.00001 0.00007 -0.00002 0.00005 2.63103 R49 2.04498 -0.00000 -0.00002 0.00001 -0.00001 2.04496 R50 2.61630 -0.00001 -0.00004 0.00000 -0.00004 2.61626 R51 2.04561 0.00000 0.00001 -0.00000 0.00001 2.04562 A1 1.55926 0.00001 0.00002 0.00000 0.00002 1.55928 A2 1.87449 -0.00000 -0.00010 0.00010 0.00001 1.87449 A3 1.90612 -0.00001 -0.00002 0.00000 -0.00002 1.90610 A4 2.11501 0.00001 0.00010 -0.00006 0.00004 2.11505 A5 2.26204 0.00000 -0.00008 0.00006 -0.00002 2.26202 A6 1.79470 0.00002 0.00005 -0.00000 0.00004 1.79474 A7 1.79293 0.00002 0.00006 0.00001 0.00006 1.79300 A8 1.96753 -0.00001 0.00001 -0.00003 -0.00001 1.96752 A9 2.00286 -0.00002 -0.00007 0.00000 -0.00006 2.00280 A10 2.12575 0.00001 0.00000 -0.00002 -0.00001 2.12573 A11 2.15455 0.00002 0.00007 0.00001 0.00008 2.15463 A12 1.92815 -0.00000 -0.00001 -0.00001 -0.00002 1.92813 A13 2.15024 0.00001 0.00016 -0.00002 0.00014 2.15038 A14 2.20475 -0.00001 -0.00015 0.00003 -0.00012 2.20463 A15 1.98752 -0.00000 -0.00001 -0.00003 -0.00003 1.98748 A16 1.89258 0.00001 -0.00002 0.00007 0.00006 1.89264 A17 1.85395 0.00000 -0.00002 -0.00001 -0.00003 1.85392 A18 1.92739 0.00000 0.00005 -0.00000 0.00005 1.92744 A19 1.90780 -0.00000 -0.00004 -0.00002 -0.00006 1.90774 A20 1.89114 -0.00000 0.00004 -0.00001 0.00002 1.89117 A21 1.91511 -0.00001 -0.00010 -0.00000 -0.00010 1.91501 A22 1.92459 0.00001 0.00006 0.00005 0.00010 1.92469 A23 1.86624 0.00001 -0.00006 0.00009 0.00003 1.86628 A24 1.90023 0.00001 0.00001 0.00001 0.00002 1.90025 A25 1.92496 0.00000 0.00011 -0.00008 0.00003 1.92499 A26 1.93267 -0.00001 -0.00002 -0.00007 -0.00008 1.93259 A27 1.95986 -0.00000 0.00008 -0.00003 0.00005 1.95991 A28 1.93508 0.00001 0.00013 0.00003 0.00015 1.93523 A29 1.87859 -0.00000 -0.00014 0.00004 -0.00009 1.87850 A30 1.91353 -0.00001 -0.00017 0.00005 -0.00013 1.91340 A31 1.89267 0.00000 0.00005 -0.00005 0.00000 1.89267 A32 1.88167 -0.00000 0.00006 -0.00005 0.00001 1.88168 A33 1.93534 -0.00001 -0.00013 0.00001 -0.00011 1.93522 A34 1.91885 0.00000 0.00007 -0.00003 0.00004 1.91890 A35 1.93305 0.00001 0.00008 -0.00001 0.00007 1.93312 A36 1.89260 0.00000 -0.00001 0.00001 -0.00000 1.89260 A37 1.89602 -0.00000 -0.00005 0.00001 -0.00004 1.89598 A38 1.88678 -0.00000 0.00004 0.00000 0.00004 1.88682 A39 1.97939 0.00000 0.00001 0.00001 0.00002 1.97940 A40 2.13537 0.00003 0.00014 -0.00000 0.00014 2.13551 A41 2.16818 -0.00003 -0.00015 -0.00000 -0.00016 2.16802 A42 1.93134 -0.00001 -0.00001 -0.00002 -0.00003 1.93131 A43 2.10037 -0.00000 -0.00007 0.00002 -0.00005 2.10032 A44 2.25133 0.00001 0.00008 0.00000 0.00008 2.25141 A45 1.98721 0.00000 -0.00003 0.00003 0.00000 1.98721 A46 2.08986 -0.00000 -0.00002 -0.00001 -0.00003 2.08983 A47 2.20602 -0.00000 0.00005 -0.00003 0.00002 2.20604 A48 2.11568 -0.00000 -0.00000 -0.00000 -0.00000 2.11568 A49 2.09814 0.00000 0.00003 -0.00002 0.00002 2.09815 A50 2.06936 0.00000 -0.00003 0.00002 -0.00001 2.06935 A51 2.11155 -0.00000 0.00002 -0.00001 0.00000 2.11155 A52 2.09991 0.00000 0.00003 0.00001 0.00003 2.09995 A53 2.07165 -0.00000 -0.00004 0.00001 -0.00004 2.07161 A54 2.09250 0.00000 0.00004 -0.00001 0.00003 2.09252 A55 2.09754 -0.00000 0.00001 -0.00001 0.00001 2.09755 A56 2.09312 -0.00000 -0.00005 0.00002 -0.00003 2.09309 A57 2.09602 -0.00000 0.00003 -0.00001 0.00002 2.09603 A58 2.09798 0.00000 0.00004 -0.00001 0.00003 2.09801 A59 2.08919 -0.00000 -0.00007 0.00003 -0.00005 2.08914 A60 2.09292 0.00000 0.00005 -0.00002 0.00004 2.09295 A61 2.09298 -0.00000 -0.00004 0.00002 -0.00002 2.09295 A62 2.09729 -0.00000 -0.00001 -0.00000 -0.00001 2.09728 A63 2.11083 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A64 2.08509 0.00000 0.00004 -0.00000 0.00004 2.08513 A65 2.08725 -0.00000 -0.00004 0.00001 -0.00003 2.08722 A66 2.10022 0.00001 -0.00001 0.00005 0.00005 2.10027 A67 2.14936 -0.00001 -0.00001 -0.00005 -0.00006 2.14931 A68 2.03355 -0.00000 0.00002 -0.00001 0.00001 2.03356 A69 2.09315 -0.00001 -0.00008 0.00001 -0.00007 2.09308 A70 2.09034 -0.00000 -0.00001 -0.00000 -0.00002 2.09032 A71 2.09970 0.00001 0.00009 -0.00001 0.00008 2.09978 A72 2.06520 -0.00000 -0.00005 0.00001 -0.00003 2.06516 A73 2.07137 -0.00001 -0.00007 0.00001 -0.00006 2.07131 A74 2.14662 0.00001 0.00012 -0.00003 0.00009 2.14671 A75 2.05571 -0.00000 -0.00005 0.00002 -0.00004 2.05567 A76 2.10691 -0.00000 0.00003 -0.00002 0.00001 2.10692 A77 2.12056 0.00000 0.00002 0.00000 0.00002 2.12059 A78 2.08049 -0.00000 -0.00000 -0.00001 -0.00001 2.08047 A79 2.11730 0.00000 0.00003 0.00000 0.00003 2.11734 A80 2.08540 -0.00000 -0.00003 0.00001 -0.00002 2.08538 A81 2.08264 -0.00001 -0.00002 -0.00002 -0.00004 2.08260 A82 2.04370 0.00000 0.00002 0.00000 0.00002 2.04372 A83 2.15685 0.00000 0.00000 0.00001 0.00002 2.15687 A84 3.14077 0.00000 0.00004 0.00002 0.00005 3.14082 A85 3.14263 -0.00000 -0.00008 0.00009 0.00001 3.14264 D1 -0.00110 0.00000 0.00004 -0.00005 -0.00001 -0.00111 D2 3.11746 -0.00000 -0.00006 -0.00003 -0.00010 3.11736 D3 0.00637 -0.00000 -0.00006 0.00008 0.00002 0.00639 D4 -3.11878 0.00000 -0.00004 0.00005 0.00001 -3.11877 D5 1.30649 0.00001 0.00063 -0.00011 0.00051 1.30700 D6 -0.78653 -0.00000 0.00064 -0.00015 0.00049 -0.78604 D7 -2.88892 0.00001 0.00067 -0.00015 0.00051 -2.88841 D8 -0.00373 0.00000 -0.00004 0.00020 0.00016 -0.00357 D9 -3.13952 0.00000 0.00005 0.00016 0.00021 -3.13931 D10 0.00327 0.00000 -0.00001 0.00012 0.00011 0.00338 D11 -3.12836 -0.00000 -0.00010 -0.00011 -0.00021 -3.12857 D12 3.13843 0.00000 -0.00012 0.00017 0.00005 3.13848 D13 0.00680 -0.00001 -0.00020 -0.00007 -0.00027 0.00653 D14 -1.62584 -0.00000 -0.00060 -0.00043 -0.00103 -1.62687 D15 2.50421 -0.00001 -0.00064 -0.00046 -0.00111 2.50311 D16 0.47481 -0.00001 -0.00067 -0.00047 -0.00114 0.47366 D17 1.52286 -0.00000 -0.00048 -0.00048 -0.00096 1.52190 D18 -0.63028 -0.00000 -0.00053 -0.00051 -0.00104 -0.63132 D19 -2.65968 -0.00001 -0.00055 -0.00052 -0.00108 -2.66076 D20 0.00311 -0.00001 0.00008 -0.00046 -0.00038 0.00273 D21 3.13750 0.00000 -0.00002 0.00006 0.00003 3.13753 D22 -0.00124 0.00001 -0.00009 0.00054 0.00045 -0.00079 D23 -3.13550 0.00000 0.00002 0.00001 0.00002 -3.13547 D24 -0.00127 -0.00001 0.00006 -0.00038 -0.00032 -0.00159 D25 3.12997 -0.00000 0.00015 -0.00013 0.00002 3.12999 D26 -0.00451 -0.00000 -0.00001 0.00001 -0.00000 -0.00451 D27 -3.12257 0.00000 0.00009 -0.00001 0.00008 -3.12249 D28 0.00968 0.00000 -0.00004 0.00006 0.00002 0.00971 D29 3.13730 0.00000 0.00003 -0.00001 0.00002 3.13732 D30 0.94729 -0.00000 -0.00017 0.00004 -0.00013 0.94716 D31 3.05511 0.00000 -0.00016 0.00011 -0.00005 3.05506 D32 -1.10419 -0.00001 -0.00011 -0.00002 -0.00012 -1.10431 D33 3.08138 0.00000 -0.00016 0.00012 -0.00004 3.08134 D34 -1.09399 0.00001 -0.00015 0.00018 0.00003 -1.09396 D35 1.02990 -0.00000 -0.00010 0.00006 -0.00004 1.02986 D36 -1.12284 -0.00000 -0.00011 0.00009 -0.00002 -1.12286 D37 0.98498 0.00001 -0.00010 0.00015 0.00005 0.98503 D38 3.10887 -0.00000 -0.00005 0.00003 -0.00002 3.10885 D39 -1.08771 -0.00000 -0.00007 -0.00001 -0.00008 -1.08779 D40 1.05951 -0.00001 -0.00015 0.00005 -0.00010 1.05941 D41 3.11365 -0.00000 -0.00009 0.00003 -0.00006 3.11359 D42 3.09349 0.00000 0.00001 -0.00004 -0.00003 3.09345 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-0.00000 -0.00036 0.00016 -0.00020 -1.08459 D62 0.99966 0.00000 -0.00021 0.00014 -0.00007 0.99959 D63 2.32477 -0.00000 -0.00020 -0.00027 -0.00046 2.32430 D64 -0.84239 -0.00000 -0.00031 -0.00024 -0.00056 -0.84294 D65 -1.78466 -0.00000 -0.00014 -0.00025 -0.00038 -1.78505 D66 1.33137 -0.00000 -0.00025 -0.00023 -0.00047 1.33089 D67 0.27252 -0.00000 -0.00014 -0.00030 -0.00045 0.27207 D68 -2.89464 -0.00001 -0.00025 -0.00028 -0.00054 -2.89518 D69 -0.01030 0.00000 0.00007 -0.00010 -0.00003 -0.01033 D70 -3.13681 0.00000 -0.00001 -0.00002 -0.00003 -3.13684 D71 3.11304 -0.00000 0.00004 -0.00006 -0.00001 3.11302 D72 -0.01348 -0.00000 -0.00003 0.00002 -0.00002 -0.01349 D73 2.92194 0.00000 0.00088 -0.00004 0.00083 2.92277 D74 -0.22288 0.00000 0.00086 -0.00003 0.00083 -0.22205 D75 -0.23554 0.00000 0.00096 -0.00012 0.00084 -0.23470 D76 2.90283 0.00000 0.00094 -0.00011 0.00083 2.90366 D77 3.13039 -0.00000 0.00004 -0.00001 0.00002 3.13041 D78 -0.02456 -0.00000 0.00003 0.00001 0.00004 -0.02451 D79 -0.00803 -0.00000 0.00005 -0.00003 0.00002 -0.00800 D80 3.12021 -0.00000 0.00005 -0.00000 0.00005 3.12026 D81 -3.13202 0.00000 -0.00004 0.00001 -0.00003 -3.13204 D82 0.00259 -0.00000 -0.00002 -0.00000 -0.00002 0.00257 D83 0.00643 -0.00000 -0.00005 0.00003 -0.00003 0.00640 D84 3.14104 -0.00000 -0.00004 0.00001 -0.00002 3.14102 D85 0.00438 0.00000 -0.00003 0.00001 -0.00001 0.00437 D86 3.13868 0.00000 -0.00000 0.00002 0.00002 3.13870 D87 -3.12407 0.00000 -0.00002 -0.00001 -0.00003 -3.12411 D88 0.01023 0.00000 0.00000 -0.00001 -0.00000 0.01023 D89 3.14064 0.00000 0.00003 0.00001 0.00004 3.14068 D90 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D91 0.00631 0.00000 0.00001 -0.00000 0.00001 0.00632 D92 -3.13332 -0.00000 -0.00002 -0.00000 -0.00003 -3.13335 D93 3.14098 -0.00000 -0.00004 -0.00001 -0.00005 3.14094 D94 0.00140 -0.00000 -0.00005 -0.00000 -0.00005 0.00135 D95 -0.00257 -0.00000 -0.00000 -0.00001 -0.00001 -0.00258 D96 3.14104 -0.00000 -0.00002 0.00000 -0.00002 3.14102 D97 -0.00121 0.00000 0.00003 -0.00001 0.00002 -0.00119 D98 -3.13582 0.00000 0.00001 0.00000 0.00002 -3.13580 D99 3.13836 0.00000 0.00005 -0.00002 0.00003 3.13839 D100 0.00375 0.00000 0.00003 -0.00000 0.00002 0.00378 D101 -3.13290 -0.00000 -0.00004 -0.00002 -0.00006 -3.13296 D102 0.00980 -0.00000 -0.00013 -0.00001 -0.00014 0.00966 D103 -0.00108 0.00000 -0.00001 0.00002 0.00001 -0.00107 D104 -3.14156 -0.00000 -0.00010 0.00003 -0.00007 3.14155 D105 -0.00725 0.00000 -0.00000 0.00003 0.00003 -0.00722 D106 3.13389 0.00000 0.00002 0.00000 0.00002 3.13392 D107 -3.13877 -0.00000 -0.00003 -0.00001 -0.00004 -3.13881 D108 0.00237 -0.00000 -0.00001 -0.00004 -0.00005 0.00232 D109 3.14112 0.00000 0.00001 0.00001 0.00002 3.14114 D110 -0.00060 0.00000 0.00003 0.00001 0.00004 -0.00056 D111 -0.00159 0.00000 0.00010 -0.00001 0.00010 -0.00149 D112 3.13988 0.00000 0.00013 -0.00000 0.00012 3.14000 D113 -3.14064 -0.00000 -0.00002 -0.00001 -0.00004 -3.14067 D114 0.00054 -0.00000 0.00000 -0.00001 -0.00000 0.00054 D115 0.00109 -0.00000 -0.00004 -0.00001 -0.00006 0.00103 D116 -3.14092 -0.00000 -0.00002 -0.00001 -0.00003 -3.14095 D117 0.00014 0.00000 0.00003 -0.00001 0.00002 0.00016 D118 -3.14092 0.00000 0.00005 0.00000 0.00005 -3.14087 D119 -3.14103 -0.00000 -0.00000 -0.00001 -0.00001 -3.14104 D120 0.00109 0.00000 0.00003 -0.00000 0.00002 0.00111 D121 3.13923 0.00000 0.00002 0.00000 0.00002 3.13925 D122 -0.00192 0.00000 0.00000 0.00003 0.00003 -0.00189 D123 -0.00289 -0.00000 -0.00000 -0.00000 -0.00001 -0.00290 D124 3.13915 0.00000 -0.00003 0.00003 -0.00000 3.13915 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004201 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-5.790593D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937440 8.067183 6.756244 2 9 0 -1.998104 10.803776 2.729563 3 9 0 2.417547 9.286094 -0.063000 4 8 0 1.112185 8.452878 4.483429 5 7 0 1.109919 11.291562 5.060516 6 7 0 2.113084 11.105901 5.960396 7 7 0 2.637518 12.778009 4.532803 8 7 0 -0.481071 7.374065 6.518561 9 7 0 3.725919 4.043363 11.962881 10 6 0 3.001625 12.015975 5.601331 11 6 0 1.445108 12.294623 4.222611 12 6 0 -0.096740 10.478008 5.098328 13 6 0 -0.039260 9.218414 4.175905 14 6 0 -1.341525 8.360942 4.402331 15 6 0 -1.398625 7.128204 3.477112 16 6 0 -1.452034 7.919791 5.842992 17 6 0 -2.154123 7.339295 8.109726 18 6 0 -0.849738 7.040765 7.810682 19 6 0 2.956440 4.551381 11.264651 20 6 0 0.130690 6.407788 8.710254 21 6 0 -0.114008 6.292981 10.088914 22 6 0 0.805684 5.684980 10.928475 23 6 0 2.004701 5.178060 10.402792 24 6 0 2.264185 5.291886 9.029362 25 6 0 1.335416 5.900864 8.197804 26 6 0 0.084188 9.640091 2.707327 27 6 0 1.205615 9.269755 1.957839 28 6 0 1.313141 9.663873 0.635207 29 6 0 0.349335 10.422880 -0.005980 30 6 0 -0.772910 10.800193 0.726587 31 6 0 -0.879398 10.406976 2.049758 32 1 0 3.935829 12.137773 6.128331 33 1 0 0.803975 12.638178 3.426139 34 1 0 0.938824 7.990228 5.324643 35 1 0 -2.199118 8.998038 4.181697 36 1 0 -2.697650 7.164169 9.024067 37 1 0 -1.024849 6.691722 10.517403 38 1 0 0.605008 5.605915 11.989446 39 1 0 3.188058 4.902620 8.620227 40 1 0 1.538585 5.980981 7.138544 41 1 0 1.983856 8.675990 2.414757 42 1 0 0.470949 10.710047 -1.042217 43 1 0 -1.561803 11.393218 0.281882 44 1 0 -0.944844 11.106943 4.830735 45 1 0 -0.217683 10.161353 6.132665 46 1 0 -0.536724 6.479660 3.639880 47 1 0 -2.305451 6.554070 3.677192 48 1 0 -1.413646 7.431552 2.429169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958372 0.000000 3 F 8.755782 5.440564 0.000000 4 O 4.659819 4.275122 4.802941 0.000000 5 N 5.445478 3.915493 5.655281 2.896750 0.000000 6 N 5.947687 5.237503 6.299659 3.197150 1.360366 7 N 7.629924 5.351473 5.776094 4.586484 2.195806 8 N 2.563330 5.331118 7.441424 2.800726 4.472575 9 N 9.364858 12.795382 13.184077 9.067394 10.345167 10 C 7.224907 5.891839 6.314906 4.185135 2.096618 11 C 6.595246 4.038258 5.325725 3.864954 1.349284 12 C 4.078032 3.054891 5.863583 2.437366 1.455790 13 C 4.047583 2.905572 4.899878 1.416489 2.530038 14 C 2.859046 3.032604 5.909798 2.456771 3.877024 15 C 3.741970 3.798426 5.634896 3.011910 5.112095 16 C 1.749910 4.278902 7.191744 2.950900 4.306357 17 C 1.724912 6.401025 9.564709 5.005883 5.964232 18 C 2.554188 6.426256 8.815414 4.112641 5.428899 19 C 8.211238 11.682794 12.289165 8.037905 9.345104 20 C 3.998146 7.721732 9.512326 4.797059 6.175008 21 C 4.714473 8.834996 10.882503 6.131082 7.195040 22 C 6.090434 10.064068 11.678127 7.020956 8.121531 23 C 6.787423 10.322285 11.250742 6.823480 8.167953 24 C 6.318722 9.393376 9.932183 5.655482 7.285615 25 C 5.002833 8.065517 8.992868 4.512116 6.241238 26 C 5.291314 2.385497 3.639312 2.370821 3.052372 27 C 6.452579 3.634913 2.356446 2.656054 3.704520 28 C 7.621283 4.080448 1.360118 4.039270 4.719537 29 C 7.879078 3.624741 2.360727 4.961617 5.196391 30 C 6.965006 2.347984 3.618696 4.814285 4.750730 31 C 5.644571 1.367877 4.073079 3.702386 3.715446 32 H 8.012853 6.967262 6.983540 4.925152 3.137207 33 H 6.780987 3.420803 5.100409 4.327770 2.139664 34 H 4.132896 4.824524 5.735206 0.975571 3.316299 35 H 2.835472 2.325896 6.278059 3.369417 4.120959 36 H 2.452745 7.304580 10.641551 6.065724 6.873332 37 H 4.438042 8.860399 11.424788 6.639083 7.449388 38 H 6.781828 10.933407 12.731476 8.043800 8.977282 39 H 7.142172 9.819361 9.757405 5.833239 7.603209 40 H 4.953099 7.430117 7.972364 3.652633 5.718761 41 H 6.590775 4.525769 2.588358 2.255879 3.821652 42 H 8.911669 4.509028 2.603027 6.003229 6.163586 43 H 7.407581 2.555180 4.515987 5.783495 5.475745 44 H 4.113170 2.369850 6.210460 3.375804 2.075798 45 H 3.488765 3.894061 6.789461 2.721656 2.046803 46 H 4.242098 4.654276 5.505916 2.706301 5.280534 47 H 3.488479 4.364913 6.615112 3.991957 6.001847 48 H 4.631366 3.435655 4.932370 3.412171 5.309618 6 7 8 9 10 6 N 0.000000 7 N 2.260310 0.000000 8 N 4.579060 6.547629 0.000000 9 N 9.408002 11.518885 7.644145 0.000000 10 C 1.321615 1.361992 5.875186 10.225285 0.000000 11 C 2.208879 1.323526 5.761375 11.541107 2.097917 12 C 2.453718 3.617456 3.435002 10.155760 3.495457 13 C 3.373367 4.468024 3.014109 10.079420 4.370946 14 C 4.679390 5.946452 2.488521 10.073847 5.801709 15 C 5.858403 7.023193 3.186341 10.381978 6.911210 16 C 4.782797 6.484081 1.302682 8.904546 6.055758 17 C 6.084077 8.082933 2.309138 7.764333 7.398994 18 C 5.359776 7.471373 1.384406 6.867446 6.668354 19 C 8.473966 10.634703 6.504567 1.156592 9.369920 20 C 5.793433 8.019663 2.472137 5.394049 7.025627 21 C 6.720774 8.972005 3.748453 4.828827 7.911905 22 C 7.468433 9.724778 4.894495 3.506091 8.560498 23 C 7.408504 9.623745 5.107714 2.585345 8.414569 24 C 6.576029 8.740736 4.263334 3.507280 7.583442 25 C 5.718669 7.900812 2.879202 4.831213 6.849271 26 C 4.104568 4.438286 4.469888 11.412749 4.746738 27 C 4.496154 4.581335 5.219074 11.565810 4.903307 28 C 5.574675 5.161693 6.563252 12.873532 5.748543 29 C 6.258992 5.602050 7.249447 13.976880 6.404259 30 C 5.984579 5.479968 6.735763 13.861765 6.283977 31 C 4.973584 4.914876 5.415479 12.648104 5.501354 32 H 2.101276 2.154350 6.508011 9.980256 1.079491 33 H 3.237916 2.146191 6.239014 12.461322 3.154086 34 H 3.389762 5.141539 1.954789 8.210472 4.531925 35 H 5.118784 6.148537 3.324140 10.963653 6.178271 36 H 6.933001 8.952692 3.351842 7.722584 8.230242 37 H 7.077988 9.288233 4.092923 5.627878 8.290231 38 H 8.299011 10.543792 5.851197 3.490324 9.361659 39 H 6.834542 8.889988 4.897708 3.492987 7.729704 40 H 5.289885 7.361870 2.530626 5.640304 6.397239 41 H 4.300317 4.662612 4.961056 10.754658 4.727114 42 H 7.203465 6.328612 8.318683 14.972377 7.228174 43 H 6.769998 6.133700 7.497849 14.779246 7.036280 44 H 3.259918 3.964158 4.122890 11.071482 4.122472 45 H 2.520778 4.190301 2.826175 9.325943 3.753116 46 H 5.814498 7.109312 3.014940 9.663230 6.856966 47 H 6.742080 7.993899 3.474786 10.551480 7.854920 48 H 6.197438 7.030064 4.194774 11.348419 7.111551 11 12 13 14 15 11 C 0.000000 12 C 2.538556 0.000000 13 C 3.415932 1.562289 0.000000 14 C 4.824051 2.552620 1.575570 0.000000 15 C 5.944281 3.942643 2.589433 1.542380 0.000000 16 C 5.491650 2.989284 2.541953 1.510738 2.495366 17 C 7.253923 4.811742 4.845480 3.930503 4.698558 18 C 6.763401 4.442804 4.314003 3.688031 4.369067 19 C 10.575076 9.081319 9.000318 8.948558 9.287215 20 C 7.518075 5.446506 5.337492 4.953830 5.499416 21 C 8.536045 6.513118 6.597531 6.174179 6.787029 22 C 9.437418 7.601191 7.667873 7.373048 7.903460 23 C 9.442100 7.787351 7.699114 7.571889 7.959317 24 C 8.533115 6.922634 6.654286 6.620398 6.900414 25 C 7.529564 5.710348 5.391803 5.255818 5.591626 26 C 3.345853 2.540024 1.532897 2.557717 3.016767 27 C 3.786341 3.608140 2.544046 3.645464 3.698175 28 C 4.450588 4.750793 3.816277 4.789166 4.675438 29 C 4.752381 5.124059 4.369200 5.152068 5.103155 30 C 4.401717 4.435440 3.864980 4.447962 4.630380 31 C 3.699707 3.148234 2.576629 3.151891 3.613486 32 H 3.140073 4.480774 5.304334 6.715207 7.783389 33 H 1.078634 2.876428 3.601108 4.883735 5.934127 34 H 4.471981 2.704193 1.945427 2.487585 3.101632 35 H 4.914217 2.729564 2.171079 1.090887 2.152558 36 H 8.157082 5.758272 5.898443 4.963042 5.697146 37 H 8.781662 6.675607 6.897112 6.346706 7.063704 38 H 10.284372 8.468604 8.632302 8.303221 8.876471 39 H 8.776024 7.367403 6.985245 7.089976 7.241720 40 H 6.955104 5.201925 4.663453 4.630994 4.832122 41 H 4.080820 3.844177 2.736579 3.886884 3.868516 42 H 5.583752 6.171094 5.451063 6.200521 6.062115 43 H 5.038194 5.116852 4.712890 5.120676 5.331648 44 H 2.737201 1.089242 2.194409 2.807384 4.227124 45 H 3.311196 1.088462 2.179421 2.738349 4.200783 46 H 6.170982 4.278720 2.834707 2.183634 1.090860 47 H 6.878817 4.721792 3.533138 2.172502 1.091785 48 H 5.919322 4.259054 2.851824 2.182277 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442947 0.000000 18 C 2.237689 1.371120 0.000000 19 C 7.757269 6.621470 5.710860 0.000000 20 C 3.607265 2.539431 1.473475 4.237458 0.000000 21 C 4.739693 3.028866 2.508152 3.720642 1.404906 22 C 5.996150 4.409372 3.781430 2.454346 2.428698 23 C 6.344910 5.217749 4.282117 1.428753 2.808706 24 C 5.555999 4.955710 3.773629 2.454400 2.428759 25 C 4.170263 3.775411 2.494822 3.722146 1.403903 26 C 3.892531 6.284076 5.802839 10.362074 6.817996 27 C 4.896929 7.270504 6.591558 10.580415 7.412249 28 C 6.148905 8.561193 7.940162 11.908949 8.786732 29 C 6.612175 9.035512 8.600970 12.972996 9.599037 30 C 5.910628 8.270207 8.020200 12.806502 9.156892 31 C 4.571939 6.910774 6.672368 11.572204 7.834283 32 H 6.848493 8.002427 7.191067 9.213812 7.346982 33 H 5.761417 7.665800 7.300001 11.466109 8.197130 34 H 2.447417 4.212686 3.206372 7.154030 3.823554 35 H 2.116754 4.264137 4.338349 9.824498 5.713600 36 H 3.498824 1.078012 2.214117 6.619336 2.944503 37 H 4.851882 2.737064 2.734746 4.581496 2.163718 38 H 6.882176 5.066521 4.651575 2.677051 3.408970 39 H 6.192480 5.893801 4.640131 2.677684 3.408978 40 H 3.792261 4.052691 2.697961 4.591168 2.152813 41 H 4.912226 7.165354 6.310247 9.812183 6.943504 42 H 7.673949 10.100051 9.673761 13.984485 10.664703 43 H 6.557643 8.835173 8.725463 13.705709 9.937631 44 H 3.382284 5.138999 5.042116 9.979514 6.187851 45 H 2.575293 3.952541 3.599070 8.239182 4.566682 46 H 2.786660 4.830578 4.220000 8.605672 5.114616 47 H 2.698926 4.504091 4.409275 9.448163 5.593559 48 H 3.448773 5.729358 5.425070 10.269312 6.548671 21 22 23 24 25 21 C 0.000000 22 C 1.385770 0.000000 23 C 2.414641 1.403906 0.000000 24 C 2.789381 2.426598 1.402355 0.000000 25 C 2.414722 2.789944 2.415027 1.387427 0.000000 26 C 8.107420 9.151542 9.100454 7.976678 6.759640 27 C 8.758823 9.668654 9.417948 8.182325 7.092492 28 C 10.137665 11.047193 10.770631 9.512129 8.447107 29 C 10.916852 11.925530 11.772464 10.565564 9.419292 30 C 10.411643 11.521107 11.530501 10.416404 9.179737 31 C 9.063047 10.196488 10.268046 9.206581 7.937816 32 H 8.139349 8.630049 8.392728 7.620797 7.067100 33 H 9.246448 10.228979 10.284395 9.353947 8.273005 34 H 5.165984 6.060927 5.901863 4.771014 3.574603 35 H 6.823506 8.094702 8.424152 7.560191 6.181790 36 H 2.927128 4.253013 5.287496 5.303328 4.306307 37 H 1.082695 2.129169 3.388581 3.871893 3.402477 38 H 2.145009 1.082673 2.158627 3.407871 3.872601 39 H 3.872181 3.408196 2.157253 1.082802 2.146442 40 H 3.396041 3.871477 3.393709 2.139285 1.081540 41 H 8.304965 9.100419 8.720358 7.435303 6.447126 42 H 11.989776 12.986948 12.804042 11.576220 10.452442 43 H 11.148382 12.310115 12.400845 11.330615 10.060898 44 H 7.177254 8.345326 8.654438 7.857559 6.606058 45 H 5.534163 6.639653 6.928650 6.185647 4.982839 46 H 6.465569 7.453670 7.340980 6.188895 4.961309 47 H 6.780913 7.938235 8.105832 7.149854 5.841107 48 H 7.852203 8.956234 8.963369 7.852844 6.570959 26 27 28 29 30 26 C 0.000000 27 C 1.398742 0.000000 28 C 2.409269 1.384285 0.000000 29 C 2.836388 2.433002 1.384245 0.000000 30 C 2.450263 2.787971 2.377222 1.392284 0.000000 31 C 1.396069 2.376763 2.713003 2.395015 1.384465 32 H 5.725104 5.750879 6.570623 7.309827 7.289731 33 H 3.165961 3.696416 4.110358 4.110193 3.626615 34 H 3.209796 3.611611 4.993196 5.889043 5.654030 35 H 2.792756 4.075731 5.035563 5.105040 4.149654 36 H 7.332804 8.342695 9.628497 10.071995 9.261398 37 H 8.421409 9.213434 10.581006 11.249512 10.620880 38 H 10.134276 10.696616 12.078378 12.928989 12.479230 39 H 8.187797 8.209102 9.483954 10.627467 10.619802 40 H 5.927903 6.145454 7.477159 8.496411 8.347515 41 H 2.150308 1.080273 2.143028 3.403418 3.868064 42 H 3.918351 3.408007 2.148841 1.082147 2.164250 43 H 3.415483 3.869952 3.373541 2.162607 1.082494 44 H 2.778385 4.031534 4.978294 5.053381 4.119186 45 H 3.477898 4.499988 5.728259 6.170321 5.471935 46 H 3.353134 3.694541 4.752817 5.443012 5.216327 47 H 4.021758 4.760116 5.658512 5.965009 5.392988 48 H 2.683006 3.234450 3.954355 4.241002 3.828456 31 32 33 34 35 31 C 0.000000 32 H 6.543457 0.000000 33 H 3.115515 4.166624 0.000000 34 H 4.457743 5.179777 5.022543 0.000000 35 H 2.876097 7.161347 4.779127 3.488364 0.000000 36 H 7.903343 8.782089 8.576885 5.252815 5.201938 37 H 9.247988 8.575066 9.433502 5.701482 6.843914 38 H 11.137821 9.386810 11.082533 7.086324 8.962732 39 H 9.487528 7.688703 9.617757 5.045122 8.092877 40 H 7.164622 6.683817 7.657667 2.772549 5.640567 41 H 3.365674 5.439189 4.256048 3.166985 4.552259 42 H 3.387565 8.090770 4.877992 6.939252 6.111425 43 H 2.136290 8.059733 4.127128 6.577455 4.620781 44 H 2.868461 5.154352 2.715868 3.675060 2.538097 45 H 4.143468 4.599774 3.808376 2.589245 3.014243 46 H 4.250849 7.629572 6.306385 2.701385 3.065835 47 H 4.418942 8.725789 6.837245 3.911772 2.497761 48 H 3.046723 8.028026 5.746368 3.772267 2.478346 36 37 38 39 40 36 H 0.000000 37 H 2.291620 0.000000 38 H 4.704166 2.449964 0.000000 39 H 6.318168 4.954670 4.303302 0.000000 40 H 4.785480 4.300353 4.954139 2.465564 0.000000 41 H 8.239240 8.868060 10.148953 7.361812 5.456693 42 H 11.132985 12.329200 13.996227 11.596194 9.509404 43 H 9.777567 11.276448 13.238391 11.585208 9.269225 44 H 6.016796 7.199915 9.160267 8.362701 6.145640 45 H 4.847016 5.649406 7.465301 6.741017 4.644543 46 H 5.841886 6.898084 8.472440 6.415988 4.098321 47 H 5.395843 6.960415 8.857954 7.572286 5.204421 48 H 6.724049 8.131300 9.940161 8.117904 5.744391 41 42 43 44 45 41 H 0.000000 42 H 4.286834 0.000000 43 H 4.950170 2.520326 0.000000 44 H 4.508189 6.054219 4.599419 0.000000 45 H 4.569016 7.228707 6.128280 1.765765 0.000000 46 H 3.560634 6.390118 6.039039 4.795461 4.457648 47 H 4.949185 6.874108 5.958061 4.889843 4.837418 48 H 3.618267 5.133298 4.508613 4.415404 4.753737 46 47 48 46 H 0.000000 47 H 1.770685 0.000000 48 H 1.772261 1.767159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259003 0.0706176 0.0648421 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9420046436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.001713 0.000159 -0.000023 Rot= 1.000000 -0.000002 -0.000022 0.000038 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2153 337. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2616 489. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269099 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003937 -0.000001282 -0.000004735 2 9 -0.000003054 0.000003831 -0.000000434 3 9 -0.000010669 0.000003604 0.000007248 4 8 -0.000002505 0.000003885 0.000011375 5 7 0.000009739 -0.000006485 -0.000002183 6 7 -0.000021211 0.000016700 0.000022577 7 7 -0.000017938 0.000023970 0.000025247 8 7 0.000018386 -0.000007712 0.000002323 9 7 0.000009823 -0.000008049 0.000007577 10 6 0.000020948 -0.000025156 -0.000031357 11 6 0.000019605 -0.000003167 -0.000020035 12 6 0.000000068 0.000011324 0.000003936 13 6 0.000003103 -0.000001876 0.000005861 14 6 -0.000013911 -0.000001985 -0.000003241 15 6 0.000006948 -0.000001492 -0.000002905 16 6 -0.000021414 0.000016027 0.000002096 17 6 0.000003273 0.000002545 0.000006770 18 6 -0.000003863 0.000002267 -0.000012619 19 6 -0.000015286 0.000007411 -0.000017176 20 6 -0.000003456 -0.000000712 0.000001355 21 6 -0.000002232 0.000000256 0.000008193 22 6 -0.000005363 -0.000000546 0.000009266 23 6 0.000004952 -0.000003492 -0.000001035 24 6 0.000008638 -0.000005006 -0.000004301 25 6 0.000007885 -0.000004003 -0.000004351 26 6 0.000004198 -0.000002145 -0.000004198 27 6 -0.000011433 0.000005004 0.000007517 28 6 0.000022030 -0.000004373 -0.000015613 29 6 -0.000013095 0.000002110 0.000009498 30 6 -0.000000903 0.000002373 -0.000001863 31 6 0.000002967 -0.000001679 -0.000001091 32 1 -0.000001265 -0.000002464 0.000001259 33 1 0.000001434 -0.000002657 0.000004269 34 1 -0.000001196 -0.000000389 -0.000011930 35 1 -0.000000577 -0.000010212 0.000003142 36 1 -0.000000201 0.000000610 -0.000000549 37 1 0.000002943 -0.000002604 -0.000000966 38 1 -0.000001189 -0.000000604 -0.000001675 39 1 -0.000000662 -0.000001090 -0.000003143 40 1 -0.000000828 -0.000000639 0.000000128 41 1 0.000001391 -0.000001925 0.000000354 42 1 0.000000576 0.000001770 -0.000001349 43 1 0.000001448 0.000001492 0.000000908 44 1 0.000000643 -0.000004956 0.000009868 45 1 0.000001744 -0.000003578 -0.000005218 46 1 -0.000003034 -0.000001093 -0.000001368 47 1 0.000000191 0.000004478 0.000000970 48 1 -0.000001582 0.000001714 0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031357 RMS 0.000008772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021998 RMS 0.000004482 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.85D-08 DEPred=-5.79D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.64D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00219 0.00241 0.00355 0.00503 Eigenvalues --- 0.00756 0.00861 0.01236 0.01510 0.01587 Eigenvalues --- 0.01762 0.01829 0.01909 0.02039 0.02054 Eigenvalues --- 0.02113 0.02120 0.02145 0.02155 0.02158 Eigenvalues --- 0.02162 0.02188 0.02194 0.02203 0.02218 Eigenvalues --- 0.02228 0.02237 0.02260 0.02275 0.02284 Eigenvalues --- 0.02332 0.02454 0.02475 0.02779 0.03483 Eigenvalues --- 0.04326 0.04370 0.04742 0.05027 0.05434 Eigenvalues --- 0.05507 0.05598 0.05842 0.05957 0.06061 Eigenvalues --- 0.06919 0.08209 0.08704 0.09759 0.12845 Eigenvalues --- 0.15572 0.15750 0.15941 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16021 0.16139 0.16222 0.16901 0.17729 Eigenvalues --- 0.18289 0.19404 0.20802 0.22038 0.22287 Eigenvalues --- 0.22345 0.22980 0.23087 0.23519 0.23635 Eigenvalues --- 0.24350 0.24442 0.24748 0.24930 0.24972 Eigenvalues --- 0.25023 0.25097 0.25357 0.25747 0.26120 Eigenvalues --- 0.27104 0.27680 0.28250 0.28578 0.29263 Eigenvalues --- 0.30327 0.32131 0.33948 0.34592 0.34721 Eigenvalues --- 0.34773 0.34851 0.35031 0.35236 0.35547 Eigenvalues --- 0.35641 0.35654 0.35686 0.35691 0.35748 Eigenvalues --- 0.35812 0.36005 0.36144 0.36249 0.36821 Eigenvalues --- 0.37481 0.38183 0.41360 0.41585 0.42168 Eigenvalues --- 0.42498 0.42860 0.44112 0.45194 0.45915 Eigenvalues --- 0.46310 0.46390 0.46716 0.46976 0.47286 Eigenvalues --- 0.47848 0.48282 0.49196 0.49617 0.50896 Eigenvalues --- 0.51399 0.52620 0.53434 0.54410 0.59723 Eigenvalues --- 0.63610 0.66799 1.32143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.12521579D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22184 0.09971 -0.46007 0.13852 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038222 RMS(Int)= 0.00000007 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 3.30685 -0.00001 -0.00007 0.00001 -0.00005 3.30680 R2 3.25961 0.00000 0.00001 0.00000 0.00001 3.25963 R3 2.58491 0.00000 0.00000 0.00000 0.00000 2.58492 R4 2.57025 -0.00001 0.00005 -0.00004 0.00001 2.57026 R5 2.67678 -0.00000 0.00001 -0.00001 0.00001 2.67678 R6 1.84356 -0.00001 -0.00000 -0.00001 -0.00001 1.84355 R7 2.57072 -0.00001 0.00001 -0.00000 0.00000 2.57072 R8 2.54978 0.00001 -0.00003 0.00002 -0.00001 2.54977 R9 2.75104 0.00001 -0.00002 0.00002 -0.00000 2.75104 R10 2.49749 0.00000 0.00003 -0.00001 0.00002 2.49751 R11 2.57379 -0.00000 -0.00005 0.00001 -0.00003 2.57376 R12 2.50110 -0.00000 0.00003 -0.00001 0.00002 2.50112 R13 2.46171 0.00001 0.00001 0.00000 0.00002 2.46173 R14 2.61615 -0.00000 0.00001 -0.00001 -0.00000 2.61614 R15 2.18564 0.00001 -0.00002 0.00001 -0.00000 2.18564 R16 2.03994 -0.00000 0.00001 -0.00000 0.00000 2.03995 R17 2.03832 -0.00000 0.00000 -0.00001 -0.00000 2.03832 R18 2.95230 0.00001 0.00000 0.00000 0.00000 2.95230 R19 2.05837 -0.00001 0.00001 -0.00001 0.00000 2.05837 R20 2.05690 -0.00000 0.00001 -0.00001 -0.00000 2.05689 R21 2.97740 0.00001 -0.00012 0.00007 -0.00005 2.97735 R22 2.89676 0.00000 0.00003 -0.00001 0.00002 2.89678 R23 2.91467 0.00000 0.00002 -0.00000 0.00002 2.91469 R24 2.85488 -0.00001 0.00002 -0.00002 -0.00000 2.85488 R25 2.06148 -0.00001 0.00002 -0.00001 0.00000 2.06148 R26 2.06143 -0.00000 0.00001 -0.00001 0.00000 2.06143 R27 2.06317 -0.00000 -0.00000 -0.00000 -0.00001 2.06317 R28 2.06182 -0.00000 0.00000 -0.00000 0.00000 2.06182 R29 2.59104 0.00000 -0.00000 0.00000 0.00000 2.59104 R30 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 R31 2.78446 0.00001 -0.00001 0.00002 0.00001 2.78447 R32 2.69995 -0.00001 0.00002 -0.00002 -0.00000 2.69995 R33 2.65489 0.00001 -0.00000 0.00001 0.00001 2.65490 R34 2.65299 0.00001 -0.00002 0.00002 0.00000 2.65299 R35 2.61873 -0.00000 -0.00001 0.00000 -0.00001 2.61872 R36 2.04600 -0.00000 0.00001 -0.00001 -0.00000 2.04600 R37 2.65300 0.00001 -0.00000 0.00001 0.00001 2.65301 R38 2.04596 -0.00000 0.00001 -0.00000 0.00000 2.04596 R39 2.65007 0.00000 -0.00001 0.00001 -0.00000 2.65006 R40 2.62186 -0.00000 -0.00000 0.00000 -0.00000 2.62186 R41 2.04620 0.00000 0.00001 -0.00000 0.00000 2.04620 R42 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R43 2.64324 -0.00001 -0.00001 -0.00000 -0.00001 2.64323 R44 2.63819 0.00000 0.00003 -0.00001 0.00002 2.63821 R45 2.61592 0.00000 0.00000 0.00000 0.00001 2.61593 R46 2.04142 0.00000 -0.00001 0.00001 -0.00000 2.04142 R47 2.61584 0.00000 -0.00004 0.00002 -0.00001 2.61583 R48 2.63103 -0.00000 0.00003 -0.00002 0.00001 2.63105 R49 2.04496 0.00000 -0.00001 0.00001 -0.00000 2.04496 R50 2.61626 -0.00000 -0.00002 0.00001 -0.00001 2.61625 R51 2.04562 -0.00000 0.00000 -0.00000 0.00000 2.04562 A1 1.55928 -0.00000 0.00002 -0.00002 0.00000 1.55928 A2 1.87449 -0.00000 -0.00003 0.00003 0.00000 1.87449 A3 1.90610 -0.00000 -0.00000 -0.00001 -0.00002 1.90608 A4 2.11505 -0.00001 0.00003 -0.00004 -0.00001 2.11504 A5 2.26202 0.00001 -0.00003 0.00005 0.00003 2.26205 A6 1.79474 -0.00000 0.00001 0.00002 0.00003 1.79477 A7 1.79300 -0.00000 0.00002 0.00001 0.00003 1.79303 A8 1.96752 -0.00001 -0.00001 -0.00001 -0.00001 1.96750 A9 2.00280 0.00000 -0.00002 -0.00001 -0.00004 2.00276 A10 2.12573 -0.00000 -0.00001 0.00001 -0.00000 2.12573 A11 2.15463 0.00000 0.00004 0.00000 0.00004 2.15467 A12 1.92813 -0.00000 -0.00001 0.00000 -0.00001 1.92812 A13 2.15038 -0.00000 0.00007 -0.00004 0.00003 2.15041 A14 2.20463 0.00000 -0.00006 0.00004 -0.00003 2.20461 A15 1.98748 0.00000 -0.00001 0.00001 -0.00000 1.98748 A16 1.89264 0.00000 0.00000 0.00006 0.00007 1.89270 A17 1.85392 -0.00000 -0.00001 -0.00002 -0.00004 1.85389 A18 1.92744 0.00000 0.00003 0.00001 0.00003 1.92747 A19 1.90774 -0.00000 -0.00002 -0.00003 -0.00006 1.90768 A20 1.89117 -0.00000 0.00001 -0.00002 -0.00000 1.89116 A21 1.91501 -0.00000 -0.00005 -0.00001 -0.00006 1.91495 A22 1.92469 -0.00000 0.00002 -0.00001 0.00002 1.92471 A23 1.86628 -0.00000 -0.00002 0.00000 -0.00001 1.86626 A24 1.90025 0.00000 0.00002 0.00001 0.00003 1.90028 A25 1.92499 0.00000 0.00005 -0.00001 0.00003 1.92502 A26 1.93259 0.00000 -0.00003 0.00002 -0.00001 1.93258 A27 1.95991 0.00000 0.00002 -0.00001 0.00002 1.95992 A28 1.93523 -0.00001 0.00007 -0.00009 -0.00001 1.93522 A29 1.87850 0.00001 -0.00006 0.00008 0.00002 1.87852 A30 1.91340 0.00001 -0.00007 0.00004 -0.00003 1.91337 A31 1.89267 -0.00000 0.00001 -0.00001 0.00000 1.89267 A32 1.88168 0.00000 0.00003 -0.00002 0.00001 1.88169 A33 1.93522 0.00001 -0.00006 0.00004 -0.00001 1.93521 A34 1.91890 -0.00000 0.00002 -0.00003 -0.00000 1.91889 A35 1.93312 -0.00000 0.00003 -0.00002 0.00002 1.93314 A36 1.89260 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-0.00119 -0.00000 0.00001 -0.00001 0.00000 -0.00119 D98 -3.13580 0.00000 0.00001 -0.00000 0.00001 -3.13579 D99 3.13839 -0.00000 0.00002 -0.00001 0.00000 3.13839 D100 0.00378 0.00000 0.00001 -0.00001 0.00001 0.00378 D101 -3.13296 -0.00000 -0.00003 0.00001 -0.00002 -3.13298 D102 0.00966 0.00000 -0.00008 0.00004 -0.00003 0.00962 D103 -0.00107 -0.00000 0.00002 -0.00003 -0.00001 -0.00108 D104 3.14155 0.00000 -0.00003 0.00000 -0.00003 3.14153 D105 -0.00722 0.00000 0.00002 -0.00001 0.00001 -0.00720 D106 3.13392 0.00000 0.00002 -0.00000 0.00001 3.13393 D107 -3.13881 0.00000 -0.00003 0.00003 0.00001 -3.13881 D108 0.00232 0.00000 -0.00003 0.00004 0.00001 0.00233 D109 3.14114 0.00000 -0.00000 0.00002 0.00001 3.14116 D110 -0.00056 -0.00000 0.00002 -0.00001 0.00001 -0.00055 D111 -0.00149 -0.00000 0.00005 -0.00002 0.00003 -0.00146 D112 3.14000 -0.00000 0.00006 -0.00004 0.00002 3.14002 D113 -3.14067 0.00000 -0.00002 0.00002 -0.00000 -3.14067 D114 0.00054 -0.00000 0.00001 -0.00002 -0.00001 0.00052 D115 0.00103 0.00000 -0.00004 0.00004 0.00001 0.00104 D116 -3.14095 -0.00000 -0.00001 0.00001 -0.00001 -3.14095 D117 0.00016 -0.00000 0.00002 -0.00004 -0.00001 0.00015 D118 -3.14087 -0.00000 0.00004 -0.00004 -0.00001 -3.14087 D119 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D120 0.00111 -0.00000 0.00001 -0.00000 0.00001 0.00112 D121 3.13925 -0.00000 0.00001 0.00000 0.00001 3.13926 D122 -0.00189 0.00000 0.00001 -0.00001 0.00001 -0.00188 D123 -0.00290 0.00000 -0.00001 0.00001 -0.00000 -0.00290 D124 3.13915 0.00000 0.00000 -0.00000 0.00000 3.13915 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002375 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.850927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937311 8.067674 6.756429 2 9 0 -1.998209 10.803754 2.729314 3 9 0 2.417522 9.285800 -0.062975 4 8 0 1.112156 8.453227 4.483565 5 7 0 1.109767 11.291690 5.060645 6 7 0 2.112411 11.106410 5.961188 7 7 0 2.637700 12.777902 4.533239 8 7 0 -0.481086 7.374139 6.518516 9 7 0 3.725967 4.042932 11.962468 10 6 0 3.001314 12.016140 5.602107 11 6 0 1.445478 12.294374 4.222505 12 6 0 -0.096978 10.478254 5.098210 13 6 0 -0.039374 9.218584 4.175895 14 6 0 -1.341536 8.361005 4.402335 15 6 0 -1.398449 7.128125 3.477279 16 6 0 -1.452053 7.919995 5.843038 17 6 0 -2.153959 7.339750 8.109881 18 6 0 -0.849660 7.040973 7.810695 19 6 0 2.956480 4.551042 11.264318 20 6 0 0.130765 6.407862 8.710181 21 6 0 -0.113855 6.293025 10.088856 22 6 0 0.805825 5.684896 10.928329 23 6 0 2.004758 5.177869 10.402547 24 6 0 2.264164 5.291726 9.029106 25 6 0 1.335406 5.900833 8.197632 26 6 0 0.084110 9.640100 2.707263 27 6 0 1.205561 9.269696 1.957854 28 6 0 1.313095 9.663653 0.635171 29 6 0 0.349295 10.422555 -0.006134 30 6 0 -0.772976 10.799950 0.726365 31 6 0 -0.879483 10.406892 2.049575 32 1 0 3.935228 12.138097 6.129588 33 1 0 0.804828 12.637658 3.425530 34 1 0 0.938701 7.990427 5.324671 35 1 0 -2.199201 8.997964 4.181586 36 1 0 -2.697435 7.164760 9.024278 37 1 0 -1.024625 6.691839 10.517428 38 1 0 0.605209 5.605806 11.989312 39 1 0 3.187972 4.902382 8.619893 40 1 0 1.538518 5.980964 7.138363 41 1 0 1.983807 8.676022 2.414881 42 1 0 0.470935 10.709591 -1.042403 43 1 0 -1.561873 11.392906 0.281575 44 1 0 -0.945011 11.107215 4.830449 45 1 0 -0.218126 10.161624 6.132529 46 1 0 -0.536473 6.479714 3.640186 47 1 0 -2.305208 6.553909 3.677409 48 1 0 -1.413451 7.431307 2.429287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958397 0.000000 3 F 8.755703 5.440565 0.000000 4 O 4.659694 4.275132 4.802935 0.000000 5 N 5.445071 3.915700 5.655555 2.896532 0.000000 6 N 5.946934 5.237730 6.300655 3.197383 1.360368 7 N 7.629520 5.351921 5.776542 4.586128 2.195806 8 N 2.563325 5.331227 7.441263 2.800692 4.472516 9 N 9.364863 12.795548 13.183738 9.067342 10.345247 10 C 7.224272 5.892203 6.315752 4.185021 2.096654 11 C 6.595044 4.038632 5.325573 3.864410 1.349280 12 C 4.077755 3.054882 5.863658 2.437320 1.455789 13 C 4.047442 2.905580 4.899885 1.416494 2.530035 14 C 2.859073 3.032696 5.909718 2.456768 3.877006 15 C 3.742148 3.798607 5.634767 3.011917 5.112091 16 C 1.749881 4.278976 7.191663 2.950876 4.306203 17 C 1.724920 6.401101 9.564577 5.005747 5.963856 18 C 2.554188 6.426362 8.815238 4.112539 5.428695 19 C 8.211244 11.682964 12.288855 8.037859 9.345171 20 C 3.998151 7.721863 9.512100 4.796970 6.174895 21 C 4.714484 8.835176 10.882291 6.130976 7.194915 22 C 6.090439 10.064252 11.677878 7.020860 8.121467 23 C 6.787429 10.322443 11.250449 6.823419 8.167970 24 C 6.318726 9.393491 9.931872 5.655453 7.285663 25 C 5.002837 8.065615 8.992586 4.512078 6.241229 26 C 5.291244 2.385505 3.639307 2.370822 3.052561 27 C 6.452485 3.634918 2.356451 2.656043 3.704719 28 C 7.621214 4.080441 1.360125 4.039264 4.719817 29 C 7.879054 3.624743 2.360722 4.961614 5.196726 30 C 6.965009 2.347981 3.618700 4.814290 4.751054 31 C 5.644561 1.367879 4.073077 3.702397 3.715713 32 H 8.012058 6.967640 6.984759 4.925180 3.137240 33 H 6.781095 3.421248 5.099549 4.327049 2.139678 34 H 4.132719 4.824534 5.735122 0.975566 3.316219 35 H 2.835501 2.326020 6.278000 3.369424 4.121067 36 H 2.452740 7.304640 10.641417 6.065575 6.872898 37 H 4.438063 8.860612 11.424620 6.638962 7.449211 38 H 6.781836 10.933618 12.731239 8.043695 8.977209 39 H 7.142175 9.819450 9.757056 5.833243 7.603318 40 H 4.953108 7.430172 7.972067 3.652645 5.718789 41 H 6.590640 4.525767 2.588379 2.255852 3.821745 42 H 8.911658 4.509034 2.603010 6.003221 6.163938 43 H 7.407613 2.555174 4.515993 5.783500 5.476077 44 H 4.113086 2.369828 6.210457 3.375784 2.075845 45 H 3.488244 3.893957 6.789550 2.721646 2.046774 46 H 4.242241 4.654426 5.505779 2.706292 5.280428 47 H 3.488754 4.365125 6.614974 3.991951 6.001830 48 H 4.631551 3.435893 4.932228 3.412194 5.309730 6 7 8 9 10 6 N 0.000000 7 N 2.260277 0.000000 8 N 4.578940 6.547427 0.000000 9 N 9.408063 11.518571 7.644137 0.000000 10 C 1.321626 1.361975 5.874954 10.225036 0.000000 11 C 2.208863 1.323536 5.761252 11.540968 2.097937 12 C 2.453713 3.617463 3.435162 10.156097 3.495485 13 C 3.373624 4.468016 3.014127 10.079478 4.371062 14 C 4.679426 5.946465 2.488474 10.073775 5.801708 15 C 5.858558 7.023214 3.186095 10.381545 6.911259 16 C 4.782531 6.483897 1.302692 8.904545 6.055487 17 C 6.083299 8.082442 2.309141 7.764339 7.398269 18 C 5.359321 7.470995 1.384404 6.867447 6.667845 19 C 8.473989 10.634391 6.504564 1.156590 9.369649 20 C 5.793120 8.019288 2.472134 5.394047 7.025166 21 C 6.720311 8.971598 3.748466 4.828827 7.911336 22 C 7.468097 9.724386 4.894500 3.506097 8.559992 23 C 7.408431 9.623404 5.107711 2.585342 8.414232 24 C 6.576146 8.740434 4.263320 3.507273 7.583235 25 C 5.718694 7.900496 2.879185 4.831207 6.849013 26 C 4.105131 4.438560 4.469864 11.412722 4.747185 27 C 4.496952 4.581608 5.218961 11.565630 4.903902 28 C 5.575564 5.162176 6.563133 12.873310 5.749324 29 C 6.259806 5.602711 7.249374 13.976728 6.405083 30 C 5.985211 5.480629 6.735755 13.861738 6.284683 31 C 4.974080 4.915369 5.415510 12.648146 5.501885 32 H 2.101285 2.154358 6.507718 9.979879 1.079493 33 H 3.237909 2.146185 6.238972 12.461207 3.154096 34 H 3.390000 5.141292 1.954705 8.210476 4.531855 35 H 5.118841 6.148757 3.324150 10.963671 6.178400 36 H 6.932081 8.952121 3.351848 7.722620 8.229392 37 H 7.077341 9.287805 4.092953 5.627874 8.289557 38 H 8.298589 10.543387 5.851208 3.490333 9.361094 39 H 6.834875 8.889734 4.897689 3.492978 7.729646 40 H 5.290113 7.361606 2.530602 5.640291 6.397125 41 H 4.301118 4.662664 4.960889 10.754397 4.727591 42 H 7.204317 6.329341 8.318598 14.972182 7.229066 43 H 6.770557 6.134434 7.497868 14.779263 7.036985 44 H 3.259816 3.964258 4.123185 11.071938 4.122508 45 H 2.520592 4.190272 2.826342 9.326438 3.753048 46 H 5.814632 7.109155 3.014605 9.662643 6.856900 47 H 6.742127 7.993928 3.474492 10.550937 7.854909 48 H 6.197774 7.030257 4.194564 11.347961 7.111795 11 12 13 14 15 11 C 0.000000 12 C 2.538566 0.000000 13 C 3.415764 1.562291 0.000000 14 C 4.824021 2.552628 1.575545 0.000000 15 C 5.944192 3.942665 2.589434 1.542388 0.000000 16 C 5.491539 2.989262 2.541921 1.510737 2.495345 17 C 7.253684 4.811605 4.845383 3.930507 4.698573 18 C 6.763209 4.442861 4.313969 3.688000 4.368897 19 C 10.574944 9.081648 9.000379 8.948494 9.286804 20 C 7.517894 5.446677 5.337495 4.953783 5.499140 21 C 8.535911 6.513292 6.597542 6.174161 6.786791 22 C 9.437289 7.601422 7.667899 7.373012 7.903156 23 C 9.441946 7.787642 7.699159 7.571828 7.958935 24 C 8.532921 6.922933 6.654334 6.620314 6.899992 25 C 7.529351 5.710598 5.391833 5.255735 5.591238 26 C 3.345811 2.540064 1.532907 2.557699 3.016774 27 C 3.786143 3.608192 2.544048 3.645396 3.698087 28 C 4.450527 4.750852 3.816279 4.789101 4.675356 29 C 4.752548 5.124118 4.369207 5.152038 5.103140 30 C 4.402027 4.435481 3.864990 4.447974 4.630447 31 C 3.699953 3.148266 2.576644 3.151925 3.613583 32 H 3.140102 4.480792 5.304520 6.715212 7.783487 33 H 1.078632 2.876480 3.600804 4.883727 5.933975 34 H 4.471638 2.704292 1.945427 2.487471 3.101401 35 H 4.914436 2.729616 2.171073 1.090888 2.152569 36 H 8.156819 5.758093 5.898330 4.963045 5.697184 37 H 8.781564 6.675732 6.897116 6.346724 7.063554 38 H 10.284273 8.468831 8.632331 8.303201 8.876193 39 H 8.775811 7.367734 6.985305 7.089874 7.241248 40 H 6.954857 5.202181 4.663490 4.630891 4.831697 41 H 4.080413 3.844211 2.736568 3.886788 3.868376 42 H 5.583952 6.171156 5.451069 6.200491 6.062097 43 H 5.038624 5.116882 4.712898 5.120707 5.331753 44 H 2.737403 1.089242 2.194436 2.807523 4.227273 45 H 3.311252 1.088461 2.179380 2.738221 4.200671 46 H 6.170696 4.278704 2.834695 2.183633 1.090861 47 H 6.878787 4.721805 3.533126 2.172505 1.091782 48 H 5.919335 4.259124 2.851856 2.182299 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442936 0.000000 18 C 2.237684 1.371121 0.000000 19 C 7.757272 6.621475 5.710864 0.000000 20 C 3.607266 2.539436 1.473478 4.237459 0.000000 21 C 4.739703 3.028861 2.508158 3.720640 1.404910 22 C 5.996154 4.409366 3.781430 2.454349 2.428696 23 C 6.344913 5.217755 4.282120 1.428753 2.808707 24 C 5.555997 4.955723 3.773631 2.454401 2.428758 25 C 4.170259 3.775427 2.494826 3.722146 1.403904 26 C 3.892512 6.284016 5.802794 10.362056 6.817959 27 C 4.896862 7.270385 6.591426 10.580249 7.412098 28 C 6.148843 8.561092 7.940033 11.908748 8.786573 29 C 6.612146 9.035467 8.600896 12.972862 9.598940 30 C 5.910637 8.270212 8.020195 12.806488 9.156882 31 C 4.571964 6.910786 6.672392 11.572254 7.834316 32 H 6.848160 8.001493 7.190407 9.213404 7.346360 33 H 5.761441 7.665859 7.299992 11.466017 8.197088 34 H 2.447319 4.212520 3.206247 7.154034 3.823474 35 H 2.116760 4.264180 4.338377 9.824523 5.713628 36 H 3.498806 1.078012 2.214131 6.619370 2.944532 37 H 4.851905 2.737054 2.734760 4.581490 2.163726 38 H 6.882185 5.066512 4.651579 2.677054 3.408972 39 H 6.192475 5.893819 4.640135 2.677687 3.408979 40 H 3.792259 4.052719 2.697971 4.591165 2.152818 41 H 4.912125 7.165177 6.310051 9.811936 6.943279 42 H 7.673918 10.100010 9.673680 13.984313 10.664590 43 H 6.557670 8.835215 8.725493 13.705737 9.937660 44 H 3.382425 5.139069 5.042349 9.979965 6.188177 45 H 2.575128 3.952258 3.599103 8.239660 4.566919 46 H 2.786620 4.830538 4.219744 8.605107 5.114217 47 H 2.698891 4.504135 4.409071 9.447646 5.593218 48 H 3.448768 5.729388 5.424921 10.268884 6.548409 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.414642 1.403911 0.000000 24 C 2.789381 2.426599 1.402353 0.000000 25 C 2.414726 2.789944 2.415027 1.387426 0.000000 26 C 8.107406 9.151527 9.100428 7.976634 6.759587 27 C 8.758688 9.668505 9.417781 8.182144 7.092315 28 C 10.137529 11.047033 10.770436 9.511910 8.446902 29 C 10.916792 11.925448 11.772337 10.565401 9.419138 30 C 10.411679 11.521131 11.530485 10.416346 9.179676 31 C 9.063119 10.196557 10.268090 9.206590 7.937816 32 H 8.138535 8.629304 8.392239 7.620529 7.066778 33 H 9.246527 10.229022 10.284311 9.353740 8.272804 34 H 5.165899 6.060868 5.901846 4.771025 3.574590 35 H 6.823578 8.094760 8.424177 7.560178 6.181772 36 H 2.927138 4.253027 5.287531 5.303372 4.306352 37 H 1.082695 2.129159 3.388579 3.871893 3.402483 38 H 2.145006 1.082675 2.158632 3.407872 3.872604 39 H 3.872183 3.408201 2.157253 1.082804 2.146441 40 H 3.396046 3.871478 3.393706 2.139280 1.081539 41 H 8.304744 9.100180 8.720110 7.435055 6.446884 42 H 11.989702 12.986844 12.803883 11.576019 10.452259 43 H 11.148467 12.310188 12.400871 11.330589 10.060868 44 H 7.177611 8.345724 8.654857 7.857954 6.606409 45 H 5.534389 6.639975 6.929075 6.186100 4.983218 46 H 6.465199 7.453222 7.340448 6.188323 4.960781 47 H 6.780616 7.937855 8.105355 7.149331 5.840633 48 H 7.851983 8.955939 8.962979 7.852405 6.570568 26 27 28 29 30 26 C 0.000000 27 C 1.398736 0.000000 28 C 2.409258 1.384290 0.000000 29 C 2.836385 2.433007 1.384238 0.000000 30 C 2.450266 2.787984 2.377221 1.392291 0.000000 31 C 1.396079 2.376770 2.712995 2.395011 1.384457 32 H 5.725679 5.751710 6.571687 7.310888 7.290586 33 H 3.165548 3.695649 4.109640 4.109806 3.626586 34 H 3.209762 3.611536 4.993122 5.888983 5.653996 35 H 2.792755 4.075687 5.035517 5.105026 4.149677 36 H 7.332734 8.342570 9.628392 10.071947 9.261398 37 H 8.421415 9.213326 10.580909 11.249500 10.620961 38 H 10.134274 10.696478 12.078234 12.928932 12.479282 39 H 8.187743 8.208907 9.483705 10.627264 10.619708 40 H 5.927835 6.145265 7.476933 8.496224 8.347415 41 H 2.150298 1.080272 2.143044 3.403427 3.868075 42 H 3.918346 3.408008 2.148830 1.082146 2.164260 43 H 3.415487 3.869964 3.373542 2.162619 1.082494 44 H 2.778388 4.031530 4.978280 5.053367 4.119164 45 H 3.477900 4.500037 5.728313 6.170352 5.471922 46 H 3.353134 3.694445 4.752735 5.442998 5.216390 47 H 4.021766 4.760028 5.658431 5.965005 5.393075 48 H 2.683044 3.234370 3.954273 4.241004 3.828565 31 32 33 34 35 31 C 0.000000 32 H 6.544082 0.000000 33 H 3.115520 4.166641 0.000000 34 H 4.457729 5.179791 5.022092 0.000000 35 H 2.876144 7.161450 4.779454 3.488295 0.000000 36 H 7.903344 8.780976 8.576971 5.252647 5.201975 37 H 9.248093 8.574090 9.433699 5.701378 6.844030 38 H 11.137913 9.385959 11.082651 7.086260 8.962814 39 H 9.487513 7.688667 9.617447 5.045170 8.092837 40 H 7.164589 6.683722 7.657350 2.772581 5.640511 41 H 3.365678 5.439950 4.255110 3.166886 4.552192 42 H 3.387563 8.091934 4.877637 6.939184 6.111412 43 H 2.136283 8.060563 4.127364 6.577427 4.620824 44 H 2.868450 5.154339 2.716245 3.675186 2.538298 45 H 4.143436 4.599653 3.808546 2.589398 3.014124 46 H 4.250933 7.629582 6.305984 2.701088 3.065838 47 H 4.419052 8.725788 6.837234 3.911521 2.497767 48 H 3.046869 8.028354 5.746247 3.772065 2.478380 36 37 38 39 40 36 H 0.000000 37 H 2.291604 0.000000 38 H 4.704171 2.449952 0.000000 39 H 6.318220 4.954672 4.303307 0.000000 40 H 4.785536 4.300364 4.954141 2.465557 0.000000 41 H 8.239058 8.867859 10.148719 7.361559 5.456455 42 H 11.132945 12.329182 13.996151 11.595945 9.509184 43 H 9.777606 11.276585 13.238499 11.585140 9.269147 44 H 6.016822 7.200251 9.160677 8.363097 6.145961 45 H 4.846688 5.649530 7.465605 6.741522 4.644935 46 H 5.841874 6.897807 8.472015 6.415368 4.097753 47 H 5.395923 6.960229 8.857604 7.571705 5.203912 48 H 6.724103 8.131176 9.939894 8.117398 5.743954 41 42 43 44 45 41 H 0.000000 42 H 4.286839 0.000000 43 H 4.950181 2.520346 0.000000 44 H 4.508175 6.054205 4.599391 0.000000 45 H 4.569074 7.228743 6.128244 1.765762 0.000000 46 H 3.560471 6.390100 6.039136 4.795560 4.457531 47 H 4.949040 6.874103 5.958198 4.890014 4.837266 48 H 3.618133 5.133293 4.508765 4.415577 4.753676 46 47 48 46 H 0.000000 47 H 1.770682 0.000000 48 H 1.772257 1.767163 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258913 0.0706174 0.0648448 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9429925069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.000487 0.000147 -0.000100 Rot= 1.000000 -0.000004 -0.000007 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3621 1046. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2630. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2823 2706. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269102 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000000763 0.000000026 2 9 -0.000001744 0.000001975 -0.000000673 3 9 -0.000012846 0.000004893 0.000009224 4 8 -0.000003947 0.000001916 0.000004980 5 7 0.000014752 0.000007874 0.000003723 6 7 0.000000015 -0.000019436 0.000003579 7 7 0.000001616 -0.000000239 -0.000020334 8 7 0.000010265 -0.000004635 0.000005886 9 7 0.000012560 -0.000011586 0.000011183 10 6 -0.000026465 0.000002543 0.000009206 11 6 0.000020176 0.000016675 -0.000004376 12 6 -0.000004709 0.000003941 0.000007101 13 6 0.000018340 0.000005309 -0.000001745 14 6 -0.000026676 -0.000007790 -0.000001680 15 6 0.000011439 0.000001958 -0.000002543 16 6 -0.000006562 0.000009515 -0.000002874 17 6 0.000001093 0.000001826 0.000001968 18 6 -0.000002057 0.000001663 -0.000009706 19 6 -0.000016849 0.000012237 -0.000021119 20 6 -0.000004433 -0.000000170 0.000002586 21 6 -0.000003445 0.000002079 0.000004524 22 6 -0.000000543 -0.000003538 0.000011529 23 6 0.000001233 -0.000003611 0.000000746 24 6 0.000011388 -0.000006507 -0.000004304 25 6 0.000005887 -0.000003296 -0.000004056 26 6 -0.000002113 0.000003087 0.000000184 27 6 -0.000012554 0.000007606 0.000003845 28 6 0.000029935 -0.000009961 -0.000015163 29 6 -0.000018448 0.000005808 0.000011150 30 6 0.000002007 0.000001669 -0.000006823 31 6 0.000004943 -0.000004207 0.000006294 32 1 -0.000001754 -0.000002779 -0.000001431 33 1 -0.000001587 -0.000003129 0.000005500 34 1 0.000000290 -0.000002757 -0.000004700 35 1 0.000000626 -0.000008262 0.000002199 36 1 0.000001138 0.000000698 0.000000483 37 1 0.000002437 -0.000002568 -0.000001876 38 1 -0.000000956 -0.000000496 -0.000002928 39 1 -0.000002029 -0.000000738 -0.000002427 40 1 -0.000001456 -0.000000055 -0.000000126 41 1 0.000001949 -0.000002835 -0.000001281 42 1 -0.000000129 0.000002028 -0.000002046 43 1 0.000002026 0.000001409 0.000000283 44 1 0.000002720 -0.000003552 0.000008353 45 1 0.000002275 0.000000235 -0.000003853 46 1 -0.000004311 -0.000001202 -0.000001673 47 1 -0.000001427 0.000004110 0.000000959 48 1 -0.000002341 0.000003060 0.000002227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029935 RMS 0.000007898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020032 RMS 0.000004378 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= -2.32D-08 DEPred=-2.85D-08 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.96D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00216 0.00240 0.00344 0.00381 Eigenvalues --- 0.00746 0.00867 0.01245 0.01516 0.01582 Eigenvalues --- 0.01762 0.01828 0.01900 0.02040 0.02055 Eigenvalues --- 0.02113 0.02120 0.02147 0.02158 0.02159 Eigenvalues --- 0.02162 0.02188 0.02194 0.02205 0.02226 Eigenvalues --- 0.02229 0.02238 0.02260 0.02277 0.02286 Eigenvalues --- 0.02332 0.02463 0.02479 0.02806 0.03753 Eigenvalues --- 0.04348 0.04535 0.05026 0.05433 0.05495 Eigenvalues --- 0.05595 0.05717 0.05904 0.06043 0.06830 Eigenvalues --- 0.07070 0.08247 0.08712 0.09767 0.12868 Eigenvalues --- 0.15662 0.15875 0.15942 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16127 0.16363 0.16853 0.17852 Eigenvalues --- 0.18236 0.19401 0.21014 0.22039 0.22289 Eigenvalues --- 0.22554 0.22987 0.23219 0.23494 0.23580 Eigenvalues --- 0.24332 0.24456 0.24752 0.24925 0.24961 Eigenvalues --- 0.25020 0.25126 0.25353 0.25566 0.25819 Eigenvalues --- 0.26985 0.27642 0.28321 0.28502 0.29263 Eigenvalues --- 0.30225 0.32190 0.34397 0.34603 0.34722 Eigenvalues --- 0.34816 0.34876 0.35030 0.35232 0.35553 Eigenvalues --- 0.35644 0.35654 0.35678 0.35701 0.35776 Eigenvalues --- 0.35835 0.36026 0.36142 0.36248 0.37130 Eigenvalues --- 0.37822 0.38440 0.41351 0.41586 0.42166 Eigenvalues --- 0.42456 0.42890 0.44213 0.45195 0.46054 Eigenvalues --- 0.46364 0.46408 0.46726 0.47010 0.47138 Eigenvalues --- 0.48016 0.48400 0.49080 0.49316 0.50779 Eigenvalues --- 0.51405 0.52799 0.53395 0.54111 0.59421 Eigenvalues --- 0.63702 0.69136 1.32681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.09809007D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44928 -0.43315 -0.01613 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035381 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 -0.00000 -0.00003 -0.00000 -0.00003 3.30677 R2 3.25963 -0.00000 0.00001 0.00000 0.00001 3.25963 R3 2.58492 0.00000 0.00000 0.00000 0.00000 2.58492 R4 2.57026 -0.00002 0.00001 -0.00003 -0.00002 2.57024 R5 2.67678 -0.00000 0.00000 -0.00002 -0.00001 2.67677 R6 1.84355 -0.00000 -0.00000 -0.00001 -0.00001 1.84354 R7 2.57072 -0.00001 0.00000 -0.00001 -0.00001 2.57071 R8 2.54977 0.00001 -0.00000 0.00002 0.00001 2.54978 R9 2.75104 0.00000 -0.00000 -0.00000 -0.00000 2.75104 R10 2.49751 -0.00000 0.00001 -0.00001 0.00000 2.49752 R11 2.57376 0.00001 -0.00002 0.00001 -0.00000 2.57375 R12 2.50112 -0.00002 0.00001 -0.00002 -0.00001 2.50111 R13 2.46173 0.00001 0.00001 0.00001 0.00002 2.46175 R14 2.61614 -0.00000 -0.00000 -0.00000 -0.00001 2.61614 R15 2.18564 0.00002 -0.00000 0.00001 0.00001 2.18564 R16 2.03995 -0.00000 0.00000 -0.00000 -0.00000 2.03994 R17 2.03832 -0.00000 -0.00000 -0.00000 -0.00001 2.03831 R18 2.95230 0.00000 0.00000 0.00001 0.00002 2.95232 R19 2.05837 -0.00001 0.00000 -0.00001 -0.00001 2.05836 R20 2.05689 -0.00000 -0.00000 -0.00001 -0.00001 2.05689 R21 2.97735 0.00002 -0.00002 0.00004 0.00002 2.97737 R22 2.89678 -0.00000 0.00001 -0.00000 0.00001 2.89678 R23 2.91469 -0.00000 0.00001 -0.00001 -0.00000 2.91469 R24 2.85488 -0.00000 0.00000 0.00000 0.00000 2.85488 R25 2.06148 -0.00001 0.00000 -0.00001 -0.00001 2.06147 R26 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R27 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R28 2.06182 -0.00000 0.00000 -0.00000 -0.00000 2.06182 R29 2.59104 0.00000 0.00000 -0.00000 -0.00000 2.59104 R30 2.03715 -0.00000 -0.00000 0.00000 0.00000 2.03715 R31 2.78447 0.00000 0.00000 0.00001 0.00001 2.78448 R32 2.69995 -0.00001 0.00000 -0.00001 -0.00001 2.69994 R33 2.65490 0.00001 0.00000 0.00000 0.00001 2.65490 R34 2.65299 0.00001 0.00000 0.00001 0.00001 2.65300 R35 2.61872 0.00000 -0.00001 0.00000 -0.00000 2.61872 R36 2.04600 -0.00000 0.00000 -0.00000 -0.00000 2.04599 R37 2.65301 0.00001 0.00000 0.00001 0.00001 2.65302 R38 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R39 2.65006 0.00000 -0.00000 0.00001 0.00000 2.65007 R40 2.62186 0.00000 -0.00000 0.00000 0.00000 2.62186 R41 2.04620 -0.00000 0.00000 -0.00000 -0.00000 2.04620 R42 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R43 2.64323 -0.00000 -0.00001 -0.00000 -0.00001 2.64322 R44 2.63821 -0.00000 0.00001 -0.00000 0.00001 2.63821 R45 2.61593 0.00000 0.00000 0.00000 0.00001 2.61594 R46 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04142 R47 2.61583 0.00001 -0.00001 0.00001 0.00000 2.61583 R48 2.63105 -0.00001 0.00001 -0.00001 -0.00000 2.63105 R49 2.04496 0.00000 -0.00000 0.00000 0.00000 2.04496 R50 2.61625 0.00000 -0.00001 0.00000 -0.00000 2.61624 R51 2.04562 -0.00000 0.00000 -0.00000 -0.00000 2.04562 A1 1.55928 -0.00000 0.00000 0.00001 0.00001 1.55929 A2 1.87449 0.00000 0.00000 -0.00001 -0.00001 1.87449 A3 1.90608 0.00001 -0.00001 0.00002 0.00001 1.90610 A4 2.11504 -0.00002 -0.00000 -0.00004 -0.00005 2.11499 A5 2.26205 0.00001 0.00001 0.00002 0.00003 2.26208 A6 1.79477 -0.00002 0.00001 -0.00003 -0.00002 1.79476 A7 1.79303 -0.00001 0.00001 -0.00002 -0.00001 1.79302 A8 1.96750 -0.00000 -0.00001 -0.00001 -0.00001 1.96749 A9 2.00276 0.00002 -0.00002 0.00004 0.00002 2.00278 A10 2.12573 -0.00001 -0.00000 -0.00002 -0.00002 2.12570 A11 2.15467 -0.00001 0.00002 -0.00001 0.00000 2.15468 A12 1.92812 0.00000 -0.00000 -0.00000 -0.00000 1.92812 A13 2.15041 -0.00001 0.00002 -0.00002 -0.00001 2.15040 A14 2.20461 0.00000 -0.00001 0.00002 0.00001 2.20462 A15 1.98748 -0.00001 -0.00000 -0.00002 -0.00002 1.98745 A16 1.89270 0.00000 0.00003 0.00001 0.00004 1.89275 A17 1.85389 0.00000 -0.00002 -0.00001 -0.00003 1.85386 A18 1.92747 0.00000 0.00002 0.00001 0.00003 1.92750 A19 1.90768 0.00000 -0.00003 0.00001 -0.00002 1.90767 A20 1.89116 -0.00000 -0.00000 -0.00001 -0.00001 1.89115 A21 1.91495 0.00000 -0.00003 0.00001 -0.00002 1.91493 A22 1.92471 -0.00000 0.00001 -0.00003 -0.00002 1.92469 A23 1.86626 0.00000 -0.00000 -0.00003 -0.00004 1.86623 A24 1.90028 0.00000 0.00001 0.00003 0.00004 1.90032 A25 1.92502 -0.00000 0.00002 0.00001 0.00003 1.92505 A26 1.93258 0.00000 -0.00000 0.00001 0.00000 1.93258 A27 1.95992 -0.00000 0.00001 -0.00003 -0.00002 1.95990 A28 1.93522 -0.00001 -0.00000 -0.00002 -0.00003 1.93520 A29 1.87852 0.00001 0.00001 0.00002 0.00003 1.87855 A30 1.91337 0.00001 -0.00002 0.00003 0.00002 1.91339 A31 1.89267 -0.00000 0.00000 -0.00001 -0.00001 1.89266 A32 1.88169 -0.00000 0.00000 0.00001 0.00001 1.88170 A33 1.93521 0.00001 -0.00001 0.00003 0.00002 1.93523 A34 1.91889 -0.00000 -0.00000 -0.00002 -0.00002 1.91887 A35 1.93314 -0.00000 0.00001 -0.00002 -0.00001 1.93313 A36 1.89259 -0.00000 -0.00000 0.00000 0.00000 1.89260 A37 1.89597 0.00000 -0.00000 0.00001 0.00001 1.89598 A38 1.88683 0.00000 0.00001 -0.00000 0.00000 1.88683 A39 1.97942 0.00000 0.00001 -0.00000 0.00000 1.97942 A40 2.13558 0.00000 0.00003 0.00001 0.00004 2.13562 A41 2.16794 -0.00000 -0.00004 -0.00000 -0.00004 2.16790 A42 1.93130 0.00000 -0.00000 -0.00001 -0.00001 1.93129 A43 2.10030 -0.00000 -0.00001 0.00001 0.00000 2.10031 A44 2.25144 -0.00000 0.00001 -0.00000 0.00001 2.25145 A45 1.98721 0.00000 0.00000 0.00001 0.00001 1.98723 A46 2.08983 0.00000 -0.00000 0.00001 0.00000 2.08983 A47 2.20605 -0.00000 0.00000 -0.00002 -0.00002 2.20603 A48 2.11568 -0.00000 0.00000 -0.00000 -0.00000 2.11568 A49 2.09815 -0.00000 0.00000 -0.00001 -0.00001 2.09815 A50 2.06935 0.00000 -0.00000 0.00001 0.00001 2.06936 A51 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A52 2.09995 -0.00000 0.00000 -0.00001 -0.00000 2.09995 A53 2.07160 0.00000 -0.00000 0.00001 0.00001 2.07161 A54 2.09252 -0.00000 0.00000 -0.00001 -0.00001 2.09252 A55 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A56 2.09309 0.00000 -0.00000 0.00001 0.00001 2.09310 A57 2.09603 -0.00000 -0.00000 -0.00001 -0.00001 2.09603 A58 2.09801 -0.00000 0.00000 -0.00001 -0.00001 2.09800 A59 2.08914 0.00001 -0.00000 0.00002 0.00001 2.08915 A60 2.09296 -0.00000 0.00000 -0.00001 -0.00001 2.09295 A61 2.09295 0.00000 -0.00000 0.00001 0.00001 2.09296 A62 2.09727 0.00000 -0.00000 0.00000 0.00000 2.09727 A63 2.11082 0.00000 -0.00000 -0.00000 -0.00000 2.11082 A64 2.08513 -0.00000 0.00000 -0.00001 -0.00001 2.08513 A65 2.08721 0.00000 -0.00000 0.00001 0.00001 2.08722 A66 2.10027 -0.00000 -0.00000 -0.00002 -0.00002 2.10025 A67 2.14930 0.00001 -0.00000 0.00002 0.00002 2.14932 A68 2.03357 -0.00000 0.00000 -0.00000 0.00000 2.03357 A69 2.09307 0.00001 -0.00001 0.00002 0.00001 2.09308 A70 2.09032 -0.00000 -0.00000 -0.00000 -0.00001 2.09031 A71 2.09980 -0.00000 0.00001 -0.00001 -0.00000 2.09980 A72 2.06516 0.00000 -0.00000 0.00001 0.00001 2.06516 A73 2.07131 0.00001 -0.00000 0.00002 0.00001 2.07132 A74 2.14672 -0.00001 0.00001 -0.00003 -0.00002 2.14670 A75 2.05567 0.00000 -0.00000 0.00001 0.00001 2.05569 A76 2.10692 -0.00000 -0.00000 -0.00001 -0.00001 2.10690 A77 2.12059 -0.00000 0.00000 -0.00000 0.00000 2.12059 A78 2.08047 0.00000 -0.00000 0.00000 -0.00000 2.08047 A79 2.11734 -0.00000 0.00000 -0.00001 -0.00000 2.11734 A80 2.08537 0.00000 -0.00000 0.00001 0.00000 2.08538 A81 2.08260 0.00000 -0.00000 0.00001 0.00001 2.08261 A82 2.04372 -0.00000 0.00000 -0.00001 -0.00001 2.04371 A83 2.15687 -0.00000 0.00000 -0.00000 -0.00000 2.15686 A84 3.14084 -0.00000 0.00001 -0.00001 -0.00001 3.14083 A85 3.14261 0.00000 -0.00002 0.00002 0.00000 3.14261 D1 -0.00109 0.00000 0.00001 0.00002 0.00003 -0.00107 D2 3.11736 0.00000 -0.00000 0.00010 0.00010 3.11746 D3 0.00637 -0.00000 -0.00001 -0.00002 -0.00004 0.00633 D4 -3.11875 -0.00000 0.00001 0.00001 0.00002 -3.11874 D5 1.30732 0.00000 0.00015 0.00011 0.00026 1.30758 D6 -0.78573 0.00000 0.00015 0.00008 0.00023 -0.78551 D7 -2.88809 0.00000 0.00015 0.00011 0.00026 -2.88784 D8 -0.00377 0.00000 -0.00008 0.00016 0.00007 -0.00369 D9 -3.13940 0.00000 -0.00004 0.00013 0.00009 -3.13931 D10 0.00333 0.00000 -0.00002 -0.00000 -0.00002 0.00331 D11 -3.12851 -0.00000 0.00002 -0.00006 -0.00004 -3.12855 D12 3.13831 0.00000 -0.00008 0.00003 -0.00005 3.13826 D13 0.00647 -0.00000 -0.00003 -0.00003 -0.00006 0.00641 D14 -1.62740 -0.00000 -0.00026 -0.00016 -0.00042 -1.62782 D15 2.50248 -0.00000 -0.00030 -0.00017 -0.00047 2.50201 D16 0.47302 -0.00000 -0.00031 -0.00016 -0.00047 0.47256 D17 1.52149 -0.00000 -0.00020 -0.00019 -0.00039 1.52109 D18 -0.63182 -0.00000 -0.00024 -0.00020 -0.00045 -0.63226 D19 -2.66127 -0.00000 -0.00025 -0.00020 -0.00044 -2.66171 D20 0.00311 -0.00001 0.00017 -0.00027 -0.00010 0.00301 D21 3.13751 0.00000 -0.00001 0.00002 0.00001 3.13752 D22 -0.00121 0.00001 -0.00018 0.00027 0.00009 -0.00112 D23 -3.13547 -0.00000 0.00000 -0.00002 -0.00002 -3.13549 D24 -0.00132 -0.00000 0.00011 -0.00015 -0.00004 -0.00136 D25 3.13015 -0.00000 0.00007 -0.00009 -0.00002 3.13013 D26 -0.00452 -0.00000 -0.00000 -0.00000 -0.00001 -0.00453 D27 -3.12248 -0.00000 0.00001 -0.00009 -0.00009 -3.12257 D28 0.00970 -0.00000 -0.00000 -0.00002 -0.00002 0.00968 D29 3.13731 -0.00000 -0.00001 -0.00001 -0.00001 3.13729 D30 0.94686 -0.00000 -0.00014 0.00019 0.00005 0.94691 D31 3.05476 -0.00000 -0.00013 0.00018 0.00004 3.05480 D32 -1.10458 -0.00000 -0.00012 0.00021 0.00009 -1.10449 D33 3.08114 0.00000 -0.00009 0.00020 0.00011 3.08126 D34 -1.09415 -0.00000 -0.00008 0.00019 0.00011 -1.09404 D35 1.02970 0.00000 -0.00007 0.00023 0.00015 1.02986 D36 -1.12307 0.00000 -0.00009 0.00020 0.00011 -1.12296 D37 0.98483 -0.00000 -0.00009 0.00020 0.00010 0.98493 D38 3.10867 0.00000 -0.00008 0.00023 0.00015 3.10882 D39 -1.08777 -0.00000 0.00001 0.00003 0.00004 -1.08773 D40 1.05940 0.00000 -0.00001 0.00004 0.00003 1.05943 D41 3.11359 0.00000 -0.00000 0.00005 0.00005 3.11364 D42 3.09353 -0.00000 0.00003 0.00001 0.00005 3.09357 D43 -1.04249 0.00000 0.00001 0.00002 0.00004 -1.04245 D44 1.01170 0.00000 0.00002 0.00003 0.00005 1.01175 D45 0.97429 -0.00000 0.00001 -0.00002 -0.00002 0.97427 D46 3.12146 0.00000 -0.00001 -0.00001 -0.00003 3.12143 D47 -1.10754 -0.00000 -0.00000 -0.00000 -0.00001 -1.10755 D48 -0.01596 -0.00000 0.00005 -0.00008 -0.00003 -0.01599 D49 3.13598 -0.00000 0.00005 -0.00011 -0.00006 3.13592 D50 2.06531 -0.00000 0.00003 -0.00008 -0.00006 2.06525 D51 -1.06593 -0.00000 0.00002 -0.00011 -0.00009 -1.06602 D52 -2.11329 0.00000 0.00005 -0.00003 0.00002 -2.11327 D53 1.03866 0.00000 0.00004 -0.00006 -0.00002 1.03864 D54 1.03239 -0.00000 -0.00001 0.00009 0.00008 1.03246 D55 3.12507 -0.00000 -0.00002 0.00010 0.00008 3.12515 D56 -1.07391 -0.00001 -0.00001 0.00007 0.00006 -1.07386 D57 -1.12702 0.00000 -0.00000 0.00011 0.00011 -1.12691 D58 0.96566 0.00000 -0.00001 0.00012 0.00011 0.96577 D59 3.04986 0.00000 0.00000 0.00009 0.00009 3.04995 D60 3.10591 0.00000 0.00000 0.00009 0.00010 3.10601 D61 -1.08459 0.00000 -0.00000 0.00010 0.00010 -1.08449 D62 0.99961 -0.00000 0.00001 0.00007 0.00008 0.99969 D63 2.32400 0.00000 -0.00014 -0.00016 -0.00030 2.32370 D64 -0.84326 0.00000 -0.00015 -0.00006 -0.00022 -0.84348 D65 -1.78536 -0.00000 -0.00015 -0.00018 -0.00033 -1.78569 D66 1.33056 -0.00000 -0.00016 -0.00009 -0.00025 1.33031 D67 0.27175 -0.00000 -0.00015 -0.00018 -0.00033 0.27142 D68 -2.89552 -0.00000 -0.00016 -0.00008 -0.00025 -2.89577 D69 -0.01030 0.00000 0.00001 0.00003 0.00004 -0.01026 D70 -3.13681 0.00000 0.00001 0.00002 0.00003 -3.13678 D71 3.11300 0.00000 -0.00001 -0.00001 -0.00002 3.11298 D72 -0.01351 0.00000 -0.00001 -0.00002 -0.00002 -0.01353 D73 2.92291 -0.00000 0.00007 -0.00028 -0.00021 2.92270 D74 -0.22192 -0.00000 0.00007 -0.00029 -0.00021 -0.22214 D75 -0.23457 0.00000 0.00007 -0.00027 -0.00020 -0.23477 D76 2.90378 0.00000 0.00007 -0.00028 -0.00021 2.90358 D77 3.13040 -0.00000 -0.00000 -0.00002 -0.00002 3.13038 D78 -0.02451 0.00000 0.00000 -0.00002 -0.00002 -0.02454 D79 -0.00801 -0.00000 -0.00000 -0.00001 -0.00001 -0.00802 D80 3.12026 0.00000 0.00000 -0.00002 -0.00002 3.12025 D81 -3.13204 0.00000 0.00000 0.00002 0.00002 -3.13202 D82 0.00257 0.00000 -0.00000 0.00001 0.00001 0.00259 D83 0.00640 0.00000 -0.00000 0.00001 0.00001 0.00641 D84 3.14101 -0.00000 -0.00000 0.00001 0.00000 3.14102 D85 0.00437 0.00000 -0.00000 0.00001 0.00001 0.00438 D86 3.13871 0.00000 0.00000 -0.00000 0.00000 3.13871 D87 -3.12411 -0.00000 -0.00000 0.00001 0.00001 -3.12410 D88 0.01023 -0.00000 0.00000 0.00000 0.00000 0.01023 D89 3.14069 -0.00000 0.00001 -0.00001 -0.00000 3.14069 D90 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D91 0.00633 -0.00000 0.00000 0.00000 0.00000 0.00634 D92 -3.13336 -0.00000 -0.00000 0.00001 0.00001 -3.13335 D93 3.14092 0.00000 -0.00001 0.00001 -0.00000 3.14092 D94 0.00134 0.00000 -0.00001 0.00001 0.00000 0.00134 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D97 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00119 D98 -3.13579 -0.00000 0.00000 -0.00000 0.00000 -3.13579 D99 3.13839 -0.00000 0.00000 -0.00001 -0.00001 3.13838 D100 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00378 D101 -3.13298 0.00000 -0.00001 -0.00000 -0.00001 -3.13300 D102 0.00962 0.00000 -0.00002 0.00000 -0.00002 0.00961 D103 -0.00108 0.00000 -0.00001 0.00003 0.00002 -0.00106 D104 3.14153 0.00000 -0.00001 0.00003 0.00002 3.14154 D105 -0.00720 -0.00000 0.00001 -0.00000 0.00001 -0.00720 D106 3.13393 0.00000 0.00001 0.00001 0.00002 3.13395 D107 -3.13881 -0.00000 0.00000 -0.00003 -0.00003 -3.13884 D108 0.00233 -0.00000 0.00000 -0.00002 -0.00002 0.00231 D109 3.14116 -0.00000 0.00001 -0.00002 -0.00001 3.14115 D110 -0.00055 -0.00000 0.00000 -0.00002 -0.00001 -0.00056 D111 -0.00146 -0.00000 0.00001 -0.00002 -0.00001 -0.00146 D112 3.14002 -0.00000 0.00001 -0.00002 -0.00001 3.14001 D113 -3.14067 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D114 0.00052 -0.00000 -0.00001 0.00000 -0.00000 0.00052 D115 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00103 D116 -3.14095 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D117 0.00015 -0.00000 -0.00001 0.00001 0.00001 0.00016 D118 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D119 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14104 D120 0.00112 -0.00000 0.00000 -0.00000 0.00000 0.00112 D121 3.13926 0.00000 0.00000 0.00001 0.00002 3.13927 D122 -0.00188 -0.00000 0.00000 -0.00000 0.00000 -0.00188 D123 -0.00290 0.00000 -0.00000 0.00002 0.00002 -0.00288 D124 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.044512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937192 8.067979 6.756591 2 9 0 -1.998334 10.803610 2.729117 3 9 0 2.417754 9.285862 -0.062727 4 8 0 1.112125 8.453394 4.483665 5 7 0 1.109598 11.291861 5.060631 6 7 0 2.112045 11.106931 5.961455 7 7 0 2.637544 12.778001 4.533067 8 7 0 -0.481095 7.374061 6.518483 9 7 0 3.725879 4.042438 11.962237 10 6 0 3.000929 12.016657 5.602308 11 6 0 1.445432 12.294286 4.222221 12 6 0 -0.097100 10.478363 5.098263 13 6 0 -0.039433 9.218679 4.175956 14 6 0 -1.341543 8.360993 4.402351 15 6 0 -1.398278 7.128090 3.477316 16 6 0 -1.452061 7.920021 5.843067 17 6 0 -2.153807 7.340065 8.110036 18 6 0 -0.849595 7.041047 7.810720 19 6 0 2.956421 4.550650 11.264124 20 6 0 0.130813 6.407831 8.710157 21 6 0 -0.113586 6.293354 10.088904 22 6 0 0.806059 5.685104 10.928326 23 6 0 2.004737 5.177600 10.402410 24 6 0 2.263932 5.291101 9.028898 25 6 0 1.335206 5.900331 8.197478 26 6 0 0.084109 9.640147 2.707312 27 6 0 1.205638 9.269782 1.958008 28 6 0 1.313250 9.663665 0.635304 29 6 0 0.349427 10.422449 -0.006109 30 6 0 -0.772933 10.799794 0.726277 31 6 0 -0.879507 10.406812 2.049503 32 1 0 3.934708 12.138846 6.129970 33 1 0 0.804945 12.637235 3.424974 34 1 0 0.938582 7.990421 5.324650 35 1 0 -2.199267 8.997842 4.181539 36 1 0 -2.697221 7.165217 9.024497 37 1 0 -1.024149 6.692547 10.517560 38 1 0 0.605617 5.606292 11.989362 39 1 0 3.187541 4.901387 8.619588 40 1 0 1.538135 5.980192 7.138153 41 1 0 1.983894 8.676193 2.415133 42 1 0 0.471127 10.709434 -1.042387 43 1 0 -1.561841 11.392656 0.281386 44 1 0 -0.945211 11.107247 4.830586 45 1 0 -0.218136 10.161720 6.132588 46 1 0 -0.536297 6.479714 3.640331 47 1 0 -2.305038 6.553851 3.677361 48 1 0 -1.413180 7.431257 2.429319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958395 0.000000 3 F 8.755671 5.440568 0.000000 4 O 4.659582 4.275151 4.802848 0.000000 5 N 5.444833 3.915812 5.655448 2.896513 0.000000 6 N 5.946618 5.237865 6.300834 3.197649 1.360361 7 N 7.629289 5.351992 5.776215 4.586019 2.195804 8 N 2.563324 5.331334 7.441145 2.800678 4.472672 9 N 9.364841 12.795725 13.183491 9.067375 10.345590 10 C 7.223968 5.892312 6.315849 4.185186 2.096635 11 C 6.594854 4.038688 5.325110 3.864181 1.349286 12 C 4.077514 3.055050 5.863648 2.437305 1.455787 13 C 4.047319 2.905623 4.899869 1.416486 2.530020 14 C 2.859090 3.032733 5.909705 2.456754 3.877036 15 C 3.742364 3.798594 5.634712 3.011858 5.112075 16 C 1.749866 4.279040 7.191619 2.950850 4.306229 17 C 1.724924 6.401141 9.564484 5.005635 5.963671 18 C 2.554181 6.426443 8.815096 4.112465 5.428706 19 C 8.211220 11.683127 12.288610 8.037877 9.345481 20 C 3.998146 7.721981 9.511921 4.796930 6.175015 21 C 4.714484 8.835223 10.882022 6.130812 7.194775 22 C 6.090435 10.064331 11.677597 7.020738 8.121435 23 C 6.787412 10.322597 11.250222 6.823425 8.168236 24 C 6.318712 9.393717 9.931738 5.655608 7.286203 25 C 5.002823 8.065830 8.992481 4.512240 6.241739 26 C 5.291185 2.385517 3.639303 2.370787 3.052523 27 C 6.452423 3.634924 2.356450 2.655970 3.704631 28 C 7.621195 4.080455 1.360115 4.039194 4.719747 29 C 7.879054 3.624738 2.360723 4.961548 5.196690 30 C 6.965021 2.347976 3.618702 4.814250 4.751071 31 C 5.644545 1.367881 4.073079 3.702376 3.715742 32 H 8.011718 6.967758 6.984995 4.925429 3.137215 33 H 6.780956 3.421224 5.098716 4.326628 2.139677 34 H 4.132565 4.824552 5.734975 0.975560 3.316392 35 H 2.835502 2.326092 6.278028 3.369425 4.121154 36 H 2.452747 7.304667 10.641322 6.065449 6.872648 37 H 4.438067 8.860572 11.424292 6.638685 7.448802 38 H 6.781835 10.933655 12.730904 8.043509 8.977027 39 H 7.142158 9.819735 9.756986 5.833521 7.604090 40 H 4.953079 7.430449 7.972067 3.653015 5.719578 41 H 6.590543 4.525774 2.588382 2.255758 3.821619 42 H 8.911676 4.509029 2.603007 6.003153 6.163902 43 H 7.407655 2.555169 4.515991 5.783469 5.476123 44 H 4.112740 2.370114 6.210595 3.375784 2.075871 45 H 3.488037 3.894194 6.789475 2.721566 2.046750 46 H 4.242400 4.654454 5.505772 2.706275 5.280434 47 H 3.489105 4.365054 6.614901 3.991916 6.001826 48 H 4.631772 3.435848 4.932130 3.412077 5.309658 6 7 8 9 10 6 N 0.000000 7 N 2.260291 0.000000 8 N 4.579190 6.547546 0.000000 9 N 9.408556 11.518989 7.644135 0.000000 10 C 1.321629 1.361972 5.875166 10.225577 0.000000 11 C 2.208873 1.323532 5.761332 11.541286 2.097925 12 C 2.453675 3.617466 3.435283 10.156301 3.495453 13 C 3.373775 4.467942 3.014152 10.079544 4.371151 14 C 4.679557 5.946443 2.488458 10.073756 5.801796 15 C 5.858710 7.023102 3.185973 10.381335 6.911345 16 C 4.782600 6.483899 1.302704 8.904547 6.055536 17 C 6.083024 8.082258 2.309147 7.764310 7.398008 18 C 5.359338 7.470996 1.384401 6.867438 6.667857 19 C 8.474438 10.634760 6.504558 1.156593 9.370134 20 C 5.793288 8.019404 2.472138 5.394034 7.025327 21 C 6.720105 8.971438 3.748452 4.828819 7.911129 22 C 7.468040 9.724344 4.894492 3.506091 8.559935 23 C 7.408817 9.623707 5.107709 2.585340 8.414635 24 C 6.576942 8.741039 4.263341 3.507268 7.584049 25 C 5.719438 7.901034 2.879210 4.831200 6.849744 26 C 4.105292 4.438416 4.469858 11.412733 4.747277 27 C 4.497141 4.581363 5.218885 11.565524 4.904010 28 C 5.575749 5.161919 6.563060 12.873165 5.749431 29 C 6.259964 5.602520 7.249327 13.976633 6.405178 30 C 5.985358 5.480539 6.735761 13.861745 6.284780 31 C 4.974225 4.915311 5.415543 12.648207 5.501982 32 H 2.101272 2.154357 6.507952 9.980519 1.079491 33 H 3.237912 2.146184 6.238967 12.461431 3.154084 34 H 3.390453 5.141400 1.954641 8.210552 4.532212 35 H 5.118962 6.148814 3.324168 10.963697 6.178501 36 H 6.931694 8.951872 3.351855 7.722582 8.229020 37 H 7.076765 9.287352 4.092919 5.627871 8.288975 38 H 8.298315 10.543172 5.851193 3.490331 9.360810 39 H 6.836018 8.890624 4.897718 3.492980 7.730839 40 H 5.291261 7.362430 2.530642 5.640293 6.398242 41 H 4.301315 4.662375 4.960766 10.754227 4.727700 42 H 7.204471 6.329140 8.318545 14.972057 7.229156 43 H 6.770691 6.134396 7.497900 14.779309 7.037078 44 H 3.259705 3.964350 4.123237 11.072084 4.122451 45 H 2.520407 4.190263 2.826501 9.326611 3.752914 46 H 5.814850 7.109056 3.014410 9.662329 6.857045 47 H 6.742273 7.993835 3.474404 10.550750 7.854996 48 H 6.197885 7.030064 4.194439 11.347711 7.111829 11 12 13 14 15 11 C 0.000000 12 C 2.538589 0.000000 13 C 3.415600 1.562300 0.000000 14 C 4.823948 2.552683 1.575554 0.000000 15 C 5.944001 3.942697 2.589424 1.542387 0.000000 16 C 5.491521 2.989275 2.541906 1.510739 2.495360 17 C 7.253546 4.811417 4.845281 3.930521 4.698707 18 C 6.763209 4.442838 4.313925 3.687987 4.368869 19 C 10.575225 9.081829 9.000431 8.948471 9.286602 20 C 7.517988 5.446738 5.337492 4.953773 5.499047 21 C 8.535789 6.513146 6.597422 6.174131 6.786775 22 C 9.437263 7.601359 7.667823 7.372986 7.903092 23 C 9.442181 7.787797 7.699200 7.571809 7.958759 24 C 8.533387 6.923298 6.654502 6.620319 6.899737 25 C 7.529773 5.710956 5.392004 5.255743 5.590998 26 C 3.345534 2.540097 1.532911 2.557710 3.016754 27 C 3.785734 3.608185 2.544034 3.645386 3.698042 28 C 4.450125 4.750877 3.816279 4.789105 4.675313 29 C 4.752238 5.124171 4.369204 5.152038 5.103089 30 C 4.401848 4.435576 3.865001 4.447987 4.630408 31 C 3.699811 3.148368 2.576663 3.151944 3.613557 32 H 3.140090 4.480748 5.304653 6.715331 7.783635 33 H 1.078629 2.876510 3.600483 4.883536 5.933600 34 H 4.471633 2.704394 1.945412 2.487353 3.101156 35 H 4.914471 2.729731 2.171102 1.090883 2.152553 36 H 8.156640 5.757853 5.898211 4.963061 5.697355 37 H 8.781208 6.675373 6.896879 6.346671 7.063618 38 H 10.284116 8.468656 8.632192 8.303164 8.876170 39 H 8.776488 7.368260 6.985573 7.089891 7.240918 40 H 6.955504 5.202758 4.663810 4.630914 4.831347 41 H 4.079964 3.844157 2.736538 3.886762 3.868325 42 H 5.583647 6.171212 5.451067 6.200493 6.062047 43 H 5.038533 5.117002 4.712917 5.120730 5.331721 44 H 2.737580 1.089237 2.194462 2.807557 4.227327 45 H 3.311314 1.088458 2.179374 2.738318 4.200728 46 H 6.170502 4.278745 2.834731 2.183645 1.090860 47 H 6.878626 4.721838 3.533111 2.172486 1.091780 48 H 5.919055 4.259130 2.851807 2.182292 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442938 0.000000 18 C 2.237682 1.371121 0.000000 19 C 7.757270 6.621446 5.710852 0.000000 20 C 3.607273 2.539428 1.473482 4.237444 0.000000 21 C 4.739694 3.028865 2.508162 3.720632 1.404913 22 C 5.996151 4.409361 3.781434 2.454344 2.428697 23 C 6.344915 5.217732 4.282115 1.428747 2.808697 24 C 5.556019 4.955702 3.773634 2.454393 2.428760 25 C 4.170283 3.775406 2.494828 3.722136 1.403908 26 C 3.892507 6.283954 5.802749 10.362055 6.817932 27 C 4.896825 7.270290 6.591318 10.580134 7.411985 28 C 6.148823 8.561029 7.939938 11.908599 8.786459 29 C 6.612137 9.035434 8.600834 12.972763 9.598866 30 C 5.910655 8.270214 8.020186 12.806487 9.156879 31 C 4.571988 6.910777 6.672398 11.572304 7.834342 32 H 6.848217 8.001186 7.190412 9.213973 7.346530 33 H 5.761368 7.665770 7.299972 11.466211 8.197139 34 H 2.447220 4.212387 3.206155 7.154094 3.823446 35 H 2.116764 4.264198 4.338389 9.824543 5.713652 36 H 3.498807 1.078012 2.214135 6.619332 2.944523 37 H 4.851875 2.737075 2.734759 4.581487 2.163725 38 H 6.882175 5.066514 4.651582 2.677057 3.408972 39 H 6.192506 5.893793 4.640138 2.677686 3.408982 40 H 3.792289 4.052684 2.697964 4.591161 2.152818 41 H 4.912058 7.165035 6.309890 9.811756 6.943104 42 H 7.673913 10.099988 9.673617 13.984188 10.664507 43 H 6.557708 8.835252 8.725518 13.705776 9.937693 44 H 3.382369 5.138789 5.042254 9.980085 6.188167 45 H 2.575191 3.952071 3.599093 8.239817 4.566981 46 H 2.786603 4.830611 4.219644 8.604801 5.114034 47 H 2.698939 4.504399 4.409119 9.447472 5.593185 48 H 3.448779 5.729519 5.424884 10.268646 6.548300 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.414640 1.403916 0.000000 24 C 2.789394 2.426615 1.402355 0.000000 25 C 2.414737 2.789955 2.415023 1.387426 0.000000 26 C 8.107282 9.151429 9.100422 7.976734 6.759689 27 C 8.758479 9.668308 9.417666 8.182137 7.092318 28 C 10.137328 11.046832 10.770297 9.511862 8.446872 29 C 10.916643 11.925302 11.772245 10.565387 9.419138 30 C 10.411606 11.521071 11.530484 10.416418 9.179751 31 C 9.063065 10.196527 10.268135 9.206719 7.937942 32 H 8.138281 8.629221 8.392703 7.621475 7.067607 33 H 9.246432 10.228999 10.284468 9.354052 8.273080 34 H 5.165773 6.060795 5.901890 4.771199 3.574763 35 H 6.823583 8.094774 8.424200 7.560223 6.181816 36 H 2.927161 4.253030 5.287502 5.303335 4.306316 37 H 1.082694 2.129162 3.388581 3.871904 3.402490 38 H 2.145005 1.082675 2.158641 3.407888 3.872614 39 H 3.872196 3.408217 2.157260 1.082804 2.146442 40 H 3.396054 3.871489 3.393707 2.139286 1.081539 41 H 8.304463 9.099910 8.719930 7.434995 6.446838 42 H 11.989549 12.986687 12.803770 11.575977 10.452235 43 H 11.148442 12.310177 12.400909 11.330688 10.060966 44 H 7.177400 8.345598 8.654948 7.858242 6.606681 45 H 5.534223 6.639892 6.929214 6.186453 4.983581 46 H 6.465100 7.453067 7.340169 6.187951 4.960424 47 H 6.780723 7.937892 8.105215 7.149053 5.840370 48 H 7.851943 8.955847 8.962773 7.852124 6.570313 26 27 28 29 30 26 C 0.000000 27 C 1.398732 0.000000 28 C 2.409264 1.384294 0.000000 29 C 2.836378 2.433001 1.384240 0.000000 30 C 2.450265 2.787981 2.377230 1.392289 0.000000 31 C 1.396082 2.376770 2.713007 2.395008 1.384456 32 H 5.725836 5.751923 6.571904 7.311069 7.290737 33 H 3.164992 3.694900 4.108862 4.109148 3.626134 34 H 3.209701 3.611421 4.993003 5.888875 5.653927 35 H 2.792796 4.075710 5.035561 5.105070 4.149734 36 H 7.332660 8.342467 9.628327 10.071915 9.261398 37 H 8.421197 9.213035 10.580641 11.249288 10.620820 38 H 10.134121 10.696226 12.077982 12.928740 12.479180 39 H 8.187927 8.208986 9.483725 10.627307 10.619836 40 H 5.928053 6.145393 7.477004 8.496302 8.347560 41 H 2.150292 1.080275 2.143048 3.403426 3.868076 42 H 3.918341 3.408001 2.148825 1.082147 2.164260 43 H 3.415488 3.869961 3.373547 2.162615 1.082493 44 H 2.778520 4.031641 4.978450 5.053578 4.119413 45 H 3.477917 4.499978 5.728292 6.170390 5.472032 46 H 3.353173 3.694459 4.752741 5.442994 5.216397 47 H 4.021722 4.759968 5.658362 5.964913 5.392984 48 H 2.682975 3.234272 3.954182 4.240911 3.828487 31 32 33 34 35 31 C 0.000000 32 H 6.544221 0.000000 33 H 3.115138 4.166631 0.000000 34 H 4.457688 5.180226 5.021903 0.000000 35 H 2.876203 7.161560 4.779421 3.488222 0.000000 36 H 7.903327 8.780532 8.576877 5.252513 5.201992 37 H 9.247956 8.573411 9.433434 5.701150 6.844009 38 H 11.137836 9.385605 11.082538 7.086136 8.962817 39 H 9.487708 7.690076 9.617906 5.045450 8.092894 40 H 7.164797 6.684984 7.657773 2.772955 5.640563 41 H 3.365679 5.440189 4.254357 3.166741 4.552195 42 H 3.387561 8.092114 4.877003 6.939070 6.111460 43 H 2.136283 8.060695 4.127081 6.577373 4.620891 44 H 2.868685 5.154241 2.716552 3.675238 2.538407 45 H 4.143558 4.599472 3.808680 2.589459 3.014314 46 H 4.250956 7.629808 6.305583 2.700821 3.065835 47 H 4.418979 8.725932 6.836904 3.911312 2.497694 48 H 3.046801 8.028457 5.745748 3.771788 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.291685 0.000000 38 H 4.704190 2.449957 0.000000 39 H 6.318172 4.954683 4.303324 0.000000 40 H 4.785479 4.300365 4.954151 2.465565 0.000000 41 H 8.238906 8.867496 10.148389 7.361602 5.456559 42 H 11.132926 12.328974 13.995950 11.595950 9.509230 43 H 9.777644 11.276498 13.238451 11.585285 9.269298 44 H 6.016480 7.199825 9.160439 8.363544 6.146426 45 H 4.846445 5.649142 7.465407 6.742026 4.645516 46 H 5.841982 6.897795 8.471904 6.414912 4.097262 47 H 5.396243 6.960476 8.857716 7.571305 5.203474 48 H 6.724278 8.131216 9.939842 8.117038 5.743602 41 42 43 44 45 41 H 0.000000 42 H 4.286838 0.000000 43 H 4.950181 2.520343 0.000000 44 H 4.508225 6.054426 4.599665 0.000000 45 H 4.568939 7.228785 6.128403 1.765748 0.000000 46 H 3.560476 6.390092 6.039143 4.795621 4.457549 47 H 4.948989 6.874008 5.958106 4.890038 4.837357 48 H 3.618035 5.133206 4.508703 4.415652 4.753711 46 47 48 46 H 0.000000 47 H 1.770681 0.000000 48 H 1.772260 1.767162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258903 0.0706159 0.0648459 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9443766207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.chk" B after Tr= -0.000042 0.000141 -0.000151 Rot= 1.000000 -0.000005 -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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2283 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3655 149. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269103 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001963 0.000000909 0.000002385 2 9 0.000001910 0.000000818 0.000002421 3 9 -0.000008872 0.000003542 0.000006077 4 8 0.000000399 0.000000562 0.000007839 5 7 0.000008555 0.000005276 -0.000001043 6 7 -0.000000166 -0.000002128 0.000005046 7 7 -0.000000437 0.000004241 -0.000011864 8 7 0.000002314 -0.000002538 0.000003773 9 7 0.000008573 -0.000008924 0.000007246 10 6 -0.000010680 -0.000009850 0.000007074 11 6 0.000014053 0.000010061 -0.000001258 12 6 -0.000005739 -0.000006451 -0.000000188 13 6 0.000016129 0.000007188 -0.000007795 14 6 -0.000023685 -0.000007849 -0.000000025 15 6 0.000008436 0.000002548 -0.000001338 16 6 0.000002623 0.000007079 -0.000002498 17 6 -0.000001049 0.000000685 -0.000003300 18 6 0.000001746 0.000001942 -0.000004611 19 6 -0.000010141 0.000007770 -0.000014405 20 6 -0.000002752 -0.000000780 0.000001800 21 6 -0.000002388 0.000001520 0.000000489 22 6 0.000002495 -0.000004008 0.000007197 23 6 -0.000001336 -0.000002386 0.000000744 24 6 0.000007907 -0.000004857 -0.000003017 25 6 0.000002487 -0.000001826 -0.000002247 26 6 -0.000010810 0.000005428 -0.000000250 27 6 -0.000006458 0.000007254 -0.000000548 28 6 0.000020660 -0.000007300 -0.000007425 29 6 -0.000013928 0.000005173 0.000006481 30 6 0.000003100 0.000001506 -0.000006387 31 6 0.000003592 -0.000004463 0.000008412 32 1 -0.000000155 -0.000000955 -0.000001401 33 1 -0.000001912 -0.000001717 0.000004524 34 1 0.000003489 -0.000005135 0.000003591 35 1 0.000000248 -0.000003722 0.000002002 36 1 0.000001360 0.000000144 0.000000422 37 1 0.000001531 -0.000002027 -0.000001451 38 1 -0.000000217 -0.000000894 -0.000002585 39 1 -0.000001885 -0.000000900 -0.000001655 40 1 -0.000001207 -0.000000028 -0.000000631 41 1 0.000000492 -0.000001468 -0.000002574 42 1 -0.000000966 0.000002109 -0.000001298 43 1 0.000001251 0.000001487 0.000000176 44 1 -0.000000310 -0.000000568 0.000003197 45 1 0.000001832 -0.000000133 -0.000002237 46 1 -0.000003753 -0.000000792 -0.000001672 47 1 -0.000002073 0.000002231 0.000000633 48 1 -0.000002299 0.000002226 0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023685 RMS 0.000005611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014609 RMS 0.000003092 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.48D-08 DEPred=-1.04D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.52D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00185 0.00228 0.00317 0.00384 Eigenvalues --- 0.00754 0.00866 0.01246 0.01516 0.01590 Eigenvalues --- 0.01762 0.01832 0.01930 0.02040 0.02055 Eigenvalues --- 0.02114 0.02119 0.02147 0.02158 0.02160 Eigenvalues --- 0.02160 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02238 0.02259 0.02272 0.02285 0.02300 Eigenvalues --- 0.02341 0.02463 0.02482 0.02888 0.03857 Eigenvalues --- 0.04343 0.04588 0.05035 0.05439 0.05467 Eigenvalues --- 0.05590 0.05896 0.06044 0.06196 0.06983 Eigenvalues --- 0.07530 0.08266 0.08721 0.09785 0.12859 Eigenvalues --- 0.15464 0.15869 0.15931 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16009 0.16040 0.16219 0.17075 0.17370 Eigenvalues --- 0.18267 0.19291 0.20925 0.22042 0.22222 Eigenvalues --- 0.22479 0.22968 0.23012 0.23400 0.23605 Eigenvalues --- 0.24076 0.24494 0.24748 0.24871 0.24949 Eigenvalues --- 0.25001 0.25086 0.25149 0.25386 0.25769 Eigenvalues --- 0.26979 0.28329 0.28451 0.29275 0.29770 Eigenvalues --- 0.30792 0.32207 0.34439 0.34608 0.34724 Eigenvalues --- 0.34851 0.34899 0.35082 0.35164 0.35544 Eigenvalues --- 0.35624 0.35646 0.35681 0.35711 0.35791 Eigenvalues --- 0.35801 0.35988 0.36147 0.36250 0.37216 Eigenvalues --- 0.37303 0.38271 0.41074 0.41493 0.42172 Eigenvalues --- 0.42241 0.42870 0.44989 0.45196 0.46013 Eigenvalues --- 0.46380 0.46479 0.46617 0.46734 0.47450 Eigenvalues --- 0.47972 0.48213 0.49271 0.49892 0.50640 Eigenvalues --- 0.51426 0.51630 0.53338 0.55215 0.59383 Eigenvalues --- 0.63777 0.65456 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.80445842D-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: 1.31457 0.18965 -0.50422 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026957 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30677 0.00000 -0.00004 0.00002 -0.00002 3.30675 R2 3.25963 -0.00000 0.00001 -0.00001 -0.00000 3.25963 R3 2.58492 -0.00000 0.00000 -0.00000 0.00000 2.58492 R4 2.57024 -0.00001 0.00000 -0.00003 -0.00003 2.57022 R5 2.67677 0.00001 -0.00000 0.00000 0.00000 2.67677 R6 1.84354 0.00001 -0.00001 0.00001 -0.00000 1.84354 R7 2.57071 -0.00000 -0.00000 -0.00001 -0.00001 2.57070 R8 2.54978 0.00001 -0.00000 0.00001 0.00001 2.54979 R9 2.75104 0.00001 -0.00000 0.00001 0.00001 2.75105 R10 2.49752 -0.00001 0.00001 -0.00001 -0.00000 2.49751 R11 2.57375 0.00001 -0.00002 0.00002 0.00001 2.57376 R12 2.50111 -0.00001 0.00001 -0.00001 -0.00001 2.50111 R13 2.46175 0.00000 0.00002 -0.00000 0.00002 2.46177 R14 2.61614 -0.00000 -0.00000 -0.00000 -0.00001 2.61613 R15 2.18564 0.00001 -0.00000 0.00001 0.00001 2.18565 R16 2.03994 -0.00000 0.00000 -0.00000 -0.00000 2.03994 R17 2.03831 -0.00000 -0.00000 -0.00000 -0.00001 2.03831 R18 2.95232 -0.00000 0.00001 -0.00000 0.00000 2.95232 R19 2.05836 -0.00000 -0.00000 -0.00000 -0.00001 2.05835 R20 2.05689 -0.00000 -0.00000 -0.00001 -0.00001 2.05688 R21 2.97737 0.00001 -0.00002 0.00006 0.00004 2.97741 R22 2.89678 -0.00000 0.00001 -0.00000 0.00001 2.89679 R23 2.91469 -0.00000 0.00001 -0.00001 -0.00001 2.91468 R24 2.85488 -0.00000 0.00000 -0.00000 -0.00000 2.85488 R25 2.06147 -0.00000 -0.00000 -0.00001 -0.00001 2.06146 R26 2.06143 -0.00000 0.00000 -0.00001 -0.00001 2.06142 R27 2.06317 0.00000 -0.00000 0.00000 -0.00000 2.06316 R28 2.06182 -0.00000 -0.00000 -0.00000 -0.00000 2.06182 R29 2.59104 0.00000 0.00000 -0.00000 0.00000 2.59104 R30 2.03715 -0.00000 -0.00000 0.00000 -0.00000 2.03715 R31 2.78448 0.00000 0.00001 0.00000 0.00001 2.78449 R32 2.69994 -0.00001 -0.00000 -0.00001 -0.00001 2.69993 R33 2.65490 0.00000 0.00001 0.00000 0.00001 2.65491 R34 2.65300 0.00000 0.00000 0.00001 0.00001 2.65301 R35 2.61872 0.00000 -0.00001 0.00001 0.00000 2.61872 R36 2.04599 -0.00000 -0.00000 -0.00000 -0.00000 2.04599 R37 2.65302 0.00000 0.00001 0.00000 0.00001 2.65303 R38 2.04596 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R39 2.65007 0.00000 -0.00000 0.00001 0.00001 2.65007 R40 2.62186 0.00000 -0.00000 0.00000 0.00000 2.62186 R41 2.04620 -0.00000 0.00000 -0.00000 -0.00000 2.04620 R42 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R43 2.64322 0.00000 -0.00001 0.00001 -0.00000 2.64322 R44 2.63821 -0.00001 0.00001 -0.00002 -0.00001 2.63820 R45 2.61594 0.00000 0.00001 0.00000 0.00001 2.61594 R46 2.04142 0.00000 0.00000 0.00000 0.00000 2.04143 R47 2.61583 0.00001 -0.00001 0.00002 0.00001 2.61585 R48 2.63105 -0.00001 0.00001 -0.00002 -0.00001 2.63103 R49 2.04496 0.00000 -0.00000 0.00001 0.00001 2.04497 R50 2.61624 0.00000 -0.00001 0.00001 0.00000 2.61625 R51 2.04562 -0.00000 -0.00000 -0.00000 -0.00000 2.04561 A1 1.55929 -0.00000 0.00000 -0.00000 0.00000 1.55929 A2 1.87449 0.00001 -0.00000 0.00003 0.00003 1.87451 A3 1.90610 0.00000 -0.00001 0.00001 0.00000 1.90610 A4 2.11499 -0.00001 -0.00002 -0.00004 -0.00005 2.11494 A5 2.26208 0.00001 0.00002 0.00003 0.00005 2.26213 A6 1.79476 -0.00001 0.00001 -0.00001 -0.00000 1.79475 A7 1.79302 -0.00001 0.00001 -0.00002 -0.00000 1.79301 A8 1.96749 -0.00000 -0.00001 0.00000 -0.00001 1.96748 A9 2.00278 0.00001 -0.00001 0.00002 0.00001 2.00279 A10 2.12570 -0.00000 -0.00001 0.00000 -0.00001 2.12570 A11 2.15468 -0.00000 0.00002 -0.00002 0.00000 2.15468 A12 1.92812 0.00000 -0.00000 0.00000 -0.00000 1.92812 A13 2.15040 -0.00000 0.00001 -0.00004 -0.00002 2.15038 A14 2.20462 0.00000 -0.00001 0.00003 0.00002 2.20464 A15 1.98745 0.00000 -0.00001 0.00000 -0.00001 1.98744 A16 1.89275 0.00000 0.00005 0.00001 0.00006 1.89281 A17 1.85386 -0.00000 -0.00003 -0.00001 -0.00004 1.85382 A18 1.92750 -0.00000 0.00003 -0.00000 0.00003 1.92753 A19 1.90767 -0.00000 -0.00003 0.00001 -0.00002 1.90764 A20 1.89115 -0.00000 -0.00001 -0.00001 -0.00001 1.89114 A21 1.91493 -0.00000 -0.00004 0.00002 -0.00002 1.91491 A22 1.92469 -0.00000 0.00000 -0.00001 -0.00000 1.92469 A23 1.86623 0.00001 -0.00002 0.00006 0.00004 1.86627 A24 1.90032 0.00000 0.00003 -0.00002 0.00001 1.90033 A25 1.92505 -0.00000 0.00002 -0.00003 -0.00001 1.92504 A26 1.93258 -0.00000 -0.00000 -0.00002 -0.00002 1.93257 A27 1.95990 -0.00000 0.00000 -0.00002 -0.00001 1.95989 A28 1.93520 -0.00001 -0.00001 -0.00002 -0.00003 1.93516 A29 1.87855 0.00000 0.00002 0.00001 0.00003 1.87858 A30 1.91339 0.00001 -0.00001 0.00005 0.00004 1.91343 A31 1.89266 -0.00000 -0.00000 -0.00001 -0.00002 1.89264 A32 1.88170 -0.00000 0.00001 -0.00001 -0.00000 1.88170 A33 1.93523 0.00001 -0.00000 0.00004 0.00003 1.93526 A34 1.91887 -0.00000 -0.00001 -0.00002 -0.00003 1.91884 A35 1.93313 -0.00000 0.00001 -0.00002 -0.00001 1.93312 A36 1.89260 -0.00000 -0.00000 0.00000 0.00000 1.89260 A37 1.89598 0.00000 -0.00000 0.00001 0.00001 1.89599 A38 1.88683 0.00000 0.00001 -0.00001 -0.00000 1.88682 A39 1.97942 0.00000 0.00001 -0.00001 0.00000 1.97943 A40 2.13562 -0.00000 0.00005 -0.00003 0.00002 2.13564 A41 2.16790 0.00000 -0.00006 0.00003 -0.00002 2.16787 A42 1.93129 0.00000 -0.00001 0.00000 -0.00000 1.93129 A43 2.10031 -0.00000 -0.00001 0.00001 -0.00000 2.10030 A44 2.25145 -0.00000 0.00002 -0.00001 0.00000 2.25145 A45 1.98723 -0.00000 0.00001 0.00000 0.00001 1.98723 A46 2.08983 0.00000 -0.00000 0.00001 0.00000 2.08984 A47 2.20603 -0.00000 -0.00000 -0.00001 -0.00001 2.20602 A48 2.11568 0.00000 -0.00000 0.00000 0.00000 2.11568 A49 2.09815 -0.00000 -0.00000 -0.00000 -0.00001 2.09814 A50 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A51 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11155 A52 2.09995 -0.00000 0.00000 -0.00000 0.00000 2.09995 A53 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A54 2.09252 -0.00000 -0.00000 -0.00001 -0.00001 2.09251 A55 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09754 A56 2.09310 0.00000 0.00000 0.00001 0.00001 2.09311 A57 2.09603 -0.00000 -0.00000 -0.00001 -0.00001 2.09602 A58 2.09800 -0.00000 -0.00000 -0.00001 -0.00001 2.09800 A59 2.08915 0.00000 0.00000 0.00001 0.00002 2.08917 A60 2.09295 -0.00000 -0.00000 -0.00001 -0.00001 2.09294 A61 2.09296 0.00000 0.00000 0.00001 0.00001 2.09297 A62 2.09727 0.00000 -0.00000 0.00000 0.00000 2.09727 A63 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A64 2.08513 -0.00000 0.00000 -0.00001 -0.00001 2.08512 A65 2.08722 0.00000 -0.00000 0.00001 0.00001 2.08722 A66 2.10025 0.00001 -0.00001 0.00002 0.00002 2.10027 A67 2.14932 -0.00001 0.00000 -0.00002 -0.00001 2.14931 A68 2.03357 -0.00000 0.00000 -0.00001 -0.00000 2.03357 A69 2.09308 0.00000 -0.00000 0.00002 0.00001 2.09309 A70 2.09031 0.00000 -0.00001 0.00001 0.00000 2.09031 A71 2.09980 -0.00000 0.00001 -0.00002 -0.00002 2.09978 A72 2.06516 0.00000 -0.00000 0.00001 0.00001 2.06517 A73 2.07132 0.00000 0.00000 0.00002 0.00002 2.07134 A74 2.14670 -0.00001 0.00000 -0.00003 -0.00002 2.14668 A75 2.05569 0.00000 0.00000 0.00001 0.00001 2.05570 A76 2.10690 -0.00000 -0.00001 -0.00000 -0.00001 2.10689 A77 2.12059 -0.00000 0.00000 -0.00001 -0.00000 2.12059 A78 2.08047 0.00000 -0.00000 0.00000 -0.00000 2.08046 A79 2.11734 -0.00000 0.00000 -0.00001 -0.00001 2.11733 A80 2.08538 0.00000 0.00000 0.00001 0.00001 2.08539 A81 2.08261 -0.00000 0.00000 -0.00001 -0.00000 2.08260 A82 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04372 A83 2.15686 0.00000 -0.00000 0.00000 0.00000 2.15686 A84 3.14083 -0.00000 0.00001 -0.00002 -0.00001 3.14082 A85 3.14261 0.00000 -0.00002 0.00003 0.00001 3.14262 D1 -0.00107 -0.00000 0.00002 -0.00000 0.00002 -0.00105 D2 3.11746 -0.00000 0.00003 0.00001 0.00004 3.11750 D3 0.00633 0.00000 -0.00002 0.00001 -0.00002 0.00632 D4 -3.11874 -0.00000 0.00001 -0.00002 -0.00001 -3.11874 D5 1.30758 0.00000 0.00024 -0.00009 0.00015 1.30773 D6 -0.78551 0.00000 0.00023 -0.00007 0.00016 -0.78535 D7 -2.88784 -0.00000 0.00024 -0.00008 0.00016 -2.88768 D8 -0.00369 -0.00000 -0.00008 0.00004 -0.00003 -0.00373 D9 -3.13931 -0.00000 -0.00002 0.00001 -0.00000 -3.13931 D10 0.00331 0.00000 -0.00003 0.00008 0.00004 0.00335 D11 -3.12855 0.00000 0.00002 0.00001 0.00003 -3.12853 D12 3.13826 0.00000 -0.00010 0.00011 0.00001 3.13827 D13 0.00641 0.00000 -0.00005 0.00004 -0.00001 0.00640 D14 -1.62782 -0.00000 -0.00040 -0.00000 -0.00041 -1.62823 D15 2.50201 -0.00000 -0.00047 -0.00001 -0.00048 2.50153 D16 0.47256 -0.00000 -0.00047 -0.00000 -0.00047 0.47209 D17 1.52109 0.00000 -0.00033 -0.00004 -0.00037 1.52072 D18 -0.63226 -0.00000 -0.00039 -0.00005 -0.00044 -0.63270 D19 -2.66171 -0.00000 -0.00040 -0.00004 -0.00043 -2.66215 D20 0.00301 -0.00000 0.00016 -0.00015 0.00002 0.00303 D21 3.13752 0.00000 -0.00001 0.00003 0.00002 3.13754 D22 -0.00112 0.00000 -0.00018 0.00019 0.00001 -0.00111 D23 -3.13549 0.00000 -0.00001 0.00001 0.00000 -3.13549 D24 -0.00136 -0.00000 0.00012 -0.00015 -0.00003 -0.00139 D25 3.13013 -0.00000 0.00007 -0.00008 -0.00001 3.13011 D26 -0.00453 0.00000 -0.00001 -0.00000 -0.00001 -0.00454 D27 -3.12257 0.00000 -0.00002 -0.00001 -0.00003 -3.12260 D28 0.00968 -0.00000 -0.00001 0.00001 -0.00000 0.00967 D29 3.13729 -0.00000 -0.00001 -0.00000 -0.00002 3.13728 D30 0.94691 0.00000 -0.00013 -0.00001 -0.00015 0.94676 D31 3.05480 -0.00000 -0.00014 -0.00003 -0.00016 3.05464 D32 -1.10449 -0.00000 -0.00011 -0.00008 -0.00019 -1.10467 D33 3.08126 0.00000 -0.00006 -0.00000 -0.00006 3.08120 D34 -1.09404 0.00000 -0.00006 -0.00001 -0.00007 -1.09411 D35 1.02986 -0.00000 -0.00003 -0.00007 -0.00010 1.02976 D36 -1.12296 0.00000 -0.00007 -0.00000 -0.00008 -1.12304 D37 0.98493 0.00000 -0.00007 -0.00001 -0.00009 0.98484 D38 3.10882 -0.00000 -0.00004 -0.00007 -0.00011 3.10871 D39 -1.08773 -0.00000 0.00003 -0.00003 -0.00001 -1.08773 D40 1.05943 -0.00000 0.00000 0.00000 0.00001 1.05944 D41 3.11364 -0.00000 0.00001 -0.00001 0.00000 3.11364 D42 3.09357 -0.00000 0.00005 -0.00003 0.00002 3.09359 D43 -1.04245 0.00000 0.00003 0.00000 0.00003 -1.04242 D44 1.01175 -0.00000 0.00004 -0.00001 0.00003 1.01178 D45 0.97427 0.00000 0.00000 0.00003 0.00003 0.97430 D46 3.12143 0.00001 -0.00002 0.00006 0.00005 3.12148 D47 -1.10755 0.00000 -0.00001 0.00005 0.00004 -1.10751 D48 -0.01599 0.00000 0.00005 -0.00001 0.00004 -0.01595 D49 3.13592 0.00000 0.00003 0.00001 0.00004 3.13596 D50 2.06525 0.00000 0.00001 0.00003 0.00004 2.06529 D51 -1.06602 0.00000 -0.00001 0.00004 0.00004 -1.06598 D52 -2.11327 -0.00000 0.00006 -0.00003 0.00003 -2.11324 D53 1.03864 -0.00000 0.00004 -0.00002 0.00003 1.03867 D54 1.03246 -0.00000 0.00001 0.00007 0.00008 1.03254 D55 3.12515 -0.00000 0.00001 0.00008 0.00008 3.12523 D56 -1.07386 -0.00000 0.00001 0.00004 0.00005 -1.07380 D57 -1.12691 0.00000 0.00004 0.00007 0.00011 -1.12681 D58 0.96577 0.00000 0.00003 0.00008 0.00011 0.96588 D59 3.04995 0.00000 0.00004 0.00004 0.00008 3.05003 D60 3.10601 0.00000 0.00004 0.00006 0.00010 3.10611 D61 -1.08449 0.00000 0.00003 0.00007 0.00010 -1.08439 D62 0.99969 -0.00000 0.00004 0.00003 0.00007 0.99976 D63 2.32370 -0.00000 -0.00025 -0.00002 -0.00026 2.32344 D64 -0.84348 -0.00000 -0.00023 -0.00001 -0.00024 -0.84372 D65 -1.78569 -0.00000 -0.00026 -0.00002 -0.00028 -1.78597 D66 1.33031 -0.00000 -0.00025 -0.00001 -0.00025 1.33006 D67 0.27142 -0.00000 -0.00027 -0.00001 -0.00028 0.27114 D68 -2.89577 -0.00000 -0.00025 -0.00000 -0.00026 -2.89602 D69 -0.01026 0.00000 0.00002 -0.00001 0.00001 -0.01025 D70 -3.13678 0.00000 0.00003 0.00000 0.00003 -3.13675 D71 3.11298 0.00000 -0.00002 0.00002 0.00000 3.11298 D72 -0.01353 0.00000 -0.00002 0.00003 0.00002 -0.01352 D73 2.92270 0.00000 0.00000 0.00008 0.00008 2.92278 D74 -0.22214 0.00000 -0.00000 0.00008 0.00007 -0.22206 D75 -0.23477 0.00000 0.00000 0.00007 0.00007 -0.23470 D76 2.90358 -0.00000 -0.00000 0.00006 0.00006 2.90364 D77 3.13038 -0.00000 -0.00001 0.00000 -0.00001 3.13038 D78 -0.02454 0.00000 -0.00001 0.00002 0.00001 -0.02453 D79 -0.00802 0.00000 -0.00001 0.00001 0.00000 -0.00802 D80 3.12025 0.00000 -0.00000 0.00002 0.00002 3.12027 D81 -3.13202 0.00000 0.00001 -0.00000 0.00001 -3.13201 D82 0.00259 0.00000 0.00000 0.00000 0.00001 0.00259 D83 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D84 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D85 0.00438 0.00000 0.00000 -0.00000 0.00000 0.00438 D86 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D87 -3.12410 -0.00000 0.00000 -0.00002 -0.00002 -3.12412 D88 0.01023 -0.00000 0.00000 -0.00002 -0.00001 0.01022 D89 3.14069 -0.00000 0.00001 -0.00001 -0.00000 3.14069 D90 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D91 0.00634 -0.00000 0.00001 -0.00001 -0.00001 0.00633 D92 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D93 3.14092 0.00000 -0.00001 0.00001 0.00000 3.14092 D94 0.00134 0.00000 -0.00001 0.00001 0.00001 0.00134 D95 -0.00258 0.00000 -0.00000 0.00001 0.00000 -0.00258 D96 3.14102 0.00000 -0.00000 0.00001 0.00001 3.14103 D97 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D98 -3.13579 -0.00000 0.00000 -0.00001 -0.00000 -3.13579 D99 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D100 0.00378 -0.00000 0.00000 -0.00001 -0.00000 0.00378 D101 -3.13300 0.00000 -0.00001 0.00002 0.00000 -3.13299 D102 0.00961 0.00000 -0.00002 0.00004 0.00002 0.00963 D103 -0.00106 -0.00000 -0.00000 0.00001 0.00000 -0.00106 D104 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D105 -0.00720 0.00000 0.00001 0.00001 0.00002 -0.00718 D106 3.13395 -0.00000 0.00001 -0.00001 -0.00000 3.13395 D107 -3.13884 0.00000 -0.00001 0.00002 0.00002 -3.13882 D108 0.00231 0.00000 -0.00000 0.00000 -0.00000 0.00231 D109 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D110 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 D111 -0.00146 -0.00000 0.00001 -0.00003 -0.00002 -0.00149 D112 3.14001 -0.00000 0.00001 -0.00003 -0.00002 3.13999 D113 -3.14068 0.00000 -0.00000 0.00001 0.00001 -3.14067 D114 0.00052 -0.00000 -0.00001 0.00000 -0.00000 0.00052 D115 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D116 -3.14096 0.00000 -0.00000 0.00000 -0.00000 -3.14096 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14087 -0.00000 -0.00000 -0.00001 -0.00001 -3.14088 D119 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00112 -0.00000 0.00000 -0.00001 -0.00001 0.00112 D121 3.13927 -0.00000 0.00001 -0.00002 -0.00002 3.13926 D122 -0.00188 -0.00000 0.00001 -0.00000 0.00000 -0.00188 D123 -0.00288 -0.00000 0.00001 -0.00001 -0.00001 -0.00288 D124 3.13915 0.00000 0.00000 0.00001 0.00001 3.13917 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-6.957294D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7499 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7249 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3679 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3601 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4165 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9756 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3493 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4558 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3027 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3844 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1566 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5756 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4735 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4049 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4039 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4039 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4024 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3842 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3408 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.4002 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.1801 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6075 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8319 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7324 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.729 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7509 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7939 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4539 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4731 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.209 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3152 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8727 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4465 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2183 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4378 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3013 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.355 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7176 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2766 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9269 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8803 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2971 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7289 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2942 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8785 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6331 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6292 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4413 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8134 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8805 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9433 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7604 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4377 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6317 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1073 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4126 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3618 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.2113 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6548 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3386 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.9984 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8597 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7386 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3961 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2194 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.215 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5654 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.983 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3183 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6945 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8924 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1806 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9257 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0935 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2068 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6996 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9171 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9179 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1649 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9411 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4689 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5888 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3355 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.147 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5151 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9245 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7659 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3096 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.325 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6779 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.9971 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7821 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7167 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5011 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2019 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3147 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4833 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3246 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0962 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5792 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9565 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.058 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0612 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6176 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3628 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.6906 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 74.9186 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -45.0063 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.4608 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2116 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8692 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1894 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.2529 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.8092 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.367 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.2673 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.3544 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.0755 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.1523 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.226 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.5049 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1727 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7665 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0643 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6505 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0779 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.343 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2594 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9099 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5544 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7535 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.2541 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0273 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.2825 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.5431 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.6838 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.0064 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.3409 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.4323 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.1224 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.3222 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.7011 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.3983 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.2486 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.7281 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.9692 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.8215 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.8448 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.4579 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9163 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.675 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3303 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0784 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0814 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5099 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.1558 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0578 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5274 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5673 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3346 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7495 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9613 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1368 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2781 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1382 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3279 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3125 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2214 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.551 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9152 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.588 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7241 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.3607 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.7754 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.4584 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.7275 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.4515 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.3626 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3577 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.4059 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4594 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.777 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4516 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1481 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3674 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9671 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2508 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8349 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9978 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5864 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9482 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0575 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.363 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5277 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9614 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0767 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1479 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9673 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0684 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6676 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8161 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2169 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5075 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5505 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0608 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9972 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4124 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5619 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.842 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1322 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9744 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0322 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0839 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9094 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9474 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0298 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0593 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9635 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0089 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9585 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9681 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0644 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8671 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1077 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1649 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8603 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937192 8.067979 6.756591 2 9 0 -1.998334 10.803610 2.729117 3 9 0 2.417754 9.285862 -0.062727 4 8 0 1.112125 8.453394 4.483665 5 7 0 1.109598 11.291861 5.060631 6 7 0 2.112045 11.106931 5.961455 7 7 0 2.637544 12.778001 4.533067 8 7 0 -0.481095 7.374061 6.518483 9 7 0 3.725879 4.042438 11.962237 10 6 0 3.000929 12.016657 5.602308 11 6 0 1.445432 12.294286 4.222221 12 6 0 -0.097100 10.478363 5.098263 13 6 0 -0.039433 9.218679 4.175956 14 6 0 -1.341543 8.360993 4.402351 15 6 0 -1.398278 7.128090 3.477316 16 6 0 -1.452061 7.920021 5.843067 17 6 0 -2.153807 7.340065 8.110036 18 6 0 -0.849595 7.041047 7.810720 19 6 0 2.956421 4.550650 11.264124 20 6 0 0.130813 6.407831 8.710157 21 6 0 -0.113586 6.293354 10.088904 22 6 0 0.806059 5.685104 10.928326 23 6 0 2.004737 5.177600 10.402410 24 6 0 2.263932 5.291101 9.028898 25 6 0 1.335206 5.900331 8.197478 26 6 0 0.084109 9.640147 2.707312 27 6 0 1.205638 9.269782 1.958008 28 6 0 1.313250 9.663665 0.635304 29 6 0 0.349427 10.422449 -0.006109 30 6 0 -0.772933 10.799794 0.726277 31 6 0 -0.879507 10.406812 2.049503 32 1 0 3.934708 12.138846 6.129970 33 1 0 0.804945 12.637235 3.424974 34 1 0 0.938582 7.990421 5.324650 35 1 0 -2.199267 8.997842 4.181539 36 1 0 -2.697221 7.165217 9.024497 37 1 0 -1.024149 6.692547 10.517560 38 1 0 0.605617 5.606292 11.989362 39 1 0 3.187541 4.901387 8.619588 40 1 0 1.538135 5.980192 7.138153 41 1 0 1.983894 8.676193 2.415133 42 1 0 0.471127 10.709434 -1.042387 43 1 0 -1.561841 11.392656 0.281386 44 1 0 -0.945211 11.107247 4.830586 45 1 0 -0.218136 10.161720 6.132588 46 1 0 -0.536297 6.479714 3.640331 47 1 0 -2.305038 6.553851 3.677361 48 1 0 -1.413180 7.431257 2.429319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958395 0.000000 3 F 8.755671 5.440568 0.000000 4 O 4.659582 4.275151 4.802848 0.000000 5 N 5.444833 3.915812 5.655448 2.896513 0.000000 6 N 5.946618 5.237865 6.300834 3.197649 1.360361 7 N 7.629289 5.351992 5.776215 4.586019 2.195804 8 N 2.563324 5.331334 7.441145 2.800678 4.472672 9 N 9.364841 12.795725 13.183491 9.067375 10.345590 10 C 7.223968 5.892312 6.315849 4.185186 2.096635 11 C 6.594854 4.038688 5.325110 3.864181 1.349286 12 C 4.077514 3.055050 5.863648 2.437305 1.455787 13 C 4.047319 2.905623 4.899869 1.416486 2.530020 14 C 2.859090 3.032733 5.909705 2.456754 3.877036 15 C 3.742364 3.798594 5.634712 3.011858 5.112075 16 C 1.749866 4.279040 7.191619 2.950850 4.306229 17 C 1.724924 6.401141 9.564484 5.005635 5.963671 18 C 2.554181 6.426443 8.815096 4.112465 5.428706 19 C 8.211220 11.683127 12.288610 8.037877 9.345481 20 C 3.998146 7.721981 9.511921 4.796930 6.175015 21 C 4.714484 8.835223 10.882022 6.130812 7.194775 22 C 6.090435 10.064331 11.677597 7.020738 8.121435 23 C 6.787412 10.322597 11.250222 6.823425 8.168236 24 C 6.318712 9.393717 9.931738 5.655608 7.286203 25 C 5.002823 8.065830 8.992481 4.512240 6.241739 26 C 5.291185 2.385517 3.639303 2.370787 3.052523 27 C 6.452423 3.634924 2.356450 2.655970 3.704631 28 C 7.621195 4.080455 1.360115 4.039194 4.719747 29 C 7.879054 3.624738 2.360723 4.961548 5.196690 30 C 6.965021 2.347976 3.618702 4.814250 4.751071 31 C 5.644545 1.367881 4.073079 3.702376 3.715742 32 H 8.011718 6.967758 6.984995 4.925429 3.137215 33 H 6.780956 3.421224 5.098716 4.326628 2.139677 34 H 4.132565 4.824552 5.734975 0.975560 3.316392 35 H 2.835502 2.326092 6.278028 3.369425 4.121154 36 H 2.452747 7.304667 10.641322 6.065449 6.872648 37 H 4.438067 8.860572 11.424292 6.638685 7.448802 38 H 6.781835 10.933655 12.730904 8.043509 8.977027 39 H 7.142158 9.819735 9.756986 5.833521 7.604090 40 H 4.953079 7.430449 7.972067 3.653015 5.719578 41 H 6.590543 4.525774 2.588382 2.255758 3.821619 42 H 8.911676 4.509029 2.603007 6.003153 6.163902 43 H 7.407655 2.555169 4.515991 5.783469 5.476123 44 H 4.112740 2.370114 6.210595 3.375784 2.075871 45 H 3.488037 3.894194 6.789475 2.721566 2.046750 46 H 4.242400 4.654454 5.505772 2.706275 5.280434 47 H 3.489105 4.365054 6.614901 3.991916 6.001826 48 H 4.631772 3.435848 4.932130 3.412077 5.309658 6 7 8 9 10 6 N 0.000000 7 N 2.260291 0.000000 8 N 4.579190 6.547546 0.000000 9 N 9.408556 11.518989 7.644135 0.000000 10 C 1.321629 1.361972 5.875166 10.225577 0.000000 11 C 2.208873 1.323532 5.761332 11.541286 2.097925 12 C 2.453675 3.617466 3.435283 10.156301 3.495453 13 C 3.373775 4.467942 3.014152 10.079544 4.371151 14 C 4.679557 5.946443 2.488458 10.073756 5.801796 15 C 5.858710 7.023102 3.185973 10.381335 6.911345 16 C 4.782600 6.483899 1.302704 8.904547 6.055536 17 C 6.083024 8.082258 2.309147 7.764310 7.398008 18 C 5.359338 7.470996 1.384401 6.867438 6.667857 19 C 8.474438 10.634760 6.504558 1.156593 9.370134 20 C 5.793288 8.019404 2.472138 5.394034 7.025327 21 C 6.720105 8.971438 3.748452 4.828819 7.911129 22 C 7.468040 9.724344 4.894492 3.506091 8.559935 23 C 7.408817 9.623707 5.107709 2.585340 8.414635 24 C 6.576942 8.741039 4.263341 3.507268 7.584049 25 C 5.719438 7.901034 2.879210 4.831200 6.849744 26 C 4.105292 4.438416 4.469858 11.412733 4.747277 27 C 4.497141 4.581363 5.218885 11.565524 4.904010 28 C 5.575749 5.161919 6.563060 12.873165 5.749431 29 C 6.259964 5.602520 7.249327 13.976633 6.405178 30 C 5.985358 5.480539 6.735761 13.861745 6.284780 31 C 4.974225 4.915311 5.415543 12.648207 5.501982 32 H 2.101272 2.154357 6.507952 9.980519 1.079491 33 H 3.237912 2.146184 6.238967 12.461431 3.154084 34 H 3.390453 5.141400 1.954641 8.210552 4.532212 35 H 5.118962 6.148814 3.324168 10.963697 6.178501 36 H 6.931694 8.951872 3.351855 7.722582 8.229020 37 H 7.076765 9.287352 4.092919 5.627871 8.288975 38 H 8.298315 10.543172 5.851193 3.490331 9.360810 39 H 6.836018 8.890624 4.897718 3.492980 7.730839 40 H 5.291261 7.362430 2.530642 5.640293 6.398242 41 H 4.301315 4.662375 4.960766 10.754227 4.727700 42 H 7.204471 6.329140 8.318545 14.972057 7.229156 43 H 6.770691 6.134396 7.497900 14.779309 7.037078 44 H 3.259705 3.964350 4.123237 11.072084 4.122451 45 H 2.520407 4.190263 2.826501 9.326611 3.752914 46 H 5.814850 7.109056 3.014410 9.662329 6.857045 47 H 6.742273 7.993835 3.474404 10.550750 7.854996 48 H 6.197885 7.030064 4.194439 11.347711 7.111829 11 12 13 14 15 11 C 0.000000 12 C 2.538589 0.000000 13 C 3.415600 1.562300 0.000000 14 C 4.823948 2.552683 1.575554 0.000000 15 C 5.944001 3.942697 2.589424 1.542387 0.000000 16 C 5.491521 2.989275 2.541906 1.510739 2.495360 17 C 7.253546 4.811417 4.845281 3.930521 4.698707 18 C 6.763209 4.442838 4.313925 3.687987 4.368869 19 C 10.575225 9.081829 9.000431 8.948471 9.286602 20 C 7.517988 5.446738 5.337492 4.953773 5.499047 21 C 8.535789 6.513146 6.597422 6.174131 6.786775 22 C 9.437263 7.601359 7.667823 7.372986 7.903092 23 C 9.442181 7.787797 7.699200 7.571809 7.958759 24 C 8.533387 6.923298 6.654502 6.620319 6.899737 25 C 7.529773 5.710956 5.392004 5.255743 5.590998 26 C 3.345534 2.540097 1.532911 2.557710 3.016754 27 C 3.785734 3.608185 2.544034 3.645386 3.698042 28 C 4.450125 4.750877 3.816279 4.789105 4.675313 29 C 4.752238 5.124171 4.369204 5.152038 5.103089 30 C 4.401848 4.435576 3.865001 4.447987 4.630408 31 C 3.699811 3.148368 2.576663 3.151944 3.613557 32 H 3.140090 4.480748 5.304653 6.715331 7.783635 33 H 1.078629 2.876510 3.600483 4.883536 5.933600 34 H 4.471633 2.704394 1.945412 2.487353 3.101156 35 H 4.914471 2.729731 2.171102 1.090883 2.152553 36 H 8.156640 5.757853 5.898211 4.963061 5.697355 37 H 8.781208 6.675373 6.896879 6.346671 7.063618 38 H 10.284116 8.468656 8.632192 8.303164 8.876170 39 H 8.776488 7.368260 6.985573 7.089891 7.240918 40 H 6.955504 5.202758 4.663810 4.630914 4.831347 41 H 4.079964 3.844157 2.736538 3.886762 3.868325 42 H 5.583647 6.171212 5.451067 6.200493 6.062047 43 H 5.038533 5.117002 4.712917 5.120730 5.331721 44 H 2.737580 1.089237 2.194462 2.807557 4.227327 45 H 3.311314 1.088458 2.179374 2.738318 4.200728 46 H 6.170502 4.278745 2.834731 2.183645 1.090860 47 H 6.878626 4.721838 3.533111 2.172486 1.091780 48 H 5.919055 4.259130 2.851807 2.182292 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442938 0.000000 18 C 2.237682 1.371121 0.000000 19 C 7.757270 6.621446 5.710852 0.000000 20 C 3.607273 2.539428 1.473482 4.237444 0.000000 21 C 4.739694 3.028865 2.508162 3.720632 1.404913 22 C 5.996151 4.409361 3.781434 2.454344 2.428697 23 C 6.344915 5.217732 4.282115 1.428747 2.808697 24 C 5.556019 4.955702 3.773634 2.454393 2.428760 25 C 4.170283 3.775406 2.494828 3.722136 1.403908 26 C 3.892507 6.283954 5.802749 10.362055 6.817932 27 C 4.896825 7.270290 6.591318 10.580134 7.411985 28 C 6.148823 8.561029 7.939938 11.908599 8.786459 29 C 6.612137 9.035434 8.600834 12.972763 9.598866 30 C 5.910655 8.270214 8.020186 12.806487 9.156879 31 C 4.571988 6.910777 6.672398 11.572304 7.834342 32 H 6.848217 8.001186 7.190412 9.213973 7.346530 33 H 5.761368 7.665770 7.299972 11.466211 8.197139 34 H 2.447220 4.212387 3.206155 7.154094 3.823446 35 H 2.116764 4.264198 4.338389 9.824543 5.713652 36 H 3.498807 1.078012 2.214135 6.619332 2.944523 37 H 4.851875 2.737075 2.734759 4.581487 2.163725 38 H 6.882175 5.066514 4.651582 2.677057 3.408972 39 H 6.192506 5.893793 4.640138 2.677686 3.408982 40 H 3.792289 4.052684 2.697964 4.591161 2.152818 41 H 4.912058 7.165035 6.309890 9.811756 6.943104 42 H 7.673913 10.099988 9.673617 13.984188 10.664507 43 H 6.557708 8.835252 8.725518 13.705776 9.937693 44 H 3.382369 5.138789 5.042254 9.980085 6.188167 45 H 2.575191 3.952071 3.599093 8.239817 4.566981 46 H 2.786603 4.830611 4.219644 8.604801 5.114034 47 H 2.698939 4.504399 4.409119 9.447472 5.593185 48 H 3.448779 5.729519 5.424884 10.268646 6.548300 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.414640 1.403916 0.000000 24 C 2.789394 2.426615 1.402355 0.000000 25 C 2.414737 2.789955 2.415023 1.387426 0.000000 26 C 8.107282 9.151429 9.100422 7.976734 6.759689 27 C 8.758479 9.668308 9.417666 8.182137 7.092318 28 C 10.137328 11.046832 10.770297 9.511862 8.446872 29 C 10.916643 11.925302 11.772245 10.565387 9.419138 30 C 10.411606 11.521071 11.530484 10.416418 9.179751 31 C 9.063065 10.196527 10.268135 9.206719 7.937942 32 H 8.138281 8.629221 8.392703 7.621475 7.067607 33 H 9.246432 10.228999 10.284468 9.354052 8.273080 34 H 5.165773 6.060795 5.901890 4.771199 3.574763 35 H 6.823583 8.094774 8.424200 7.560223 6.181816 36 H 2.927161 4.253030 5.287502 5.303335 4.306316 37 H 1.082694 2.129162 3.388581 3.871904 3.402490 38 H 2.145005 1.082675 2.158641 3.407888 3.872614 39 H 3.872196 3.408217 2.157260 1.082804 2.146442 40 H 3.396054 3.871489 3.393707 2.139286 1.081539 41 H 8.304463 9.099910 8.719930 7.434995 6.446838 42 H 11.989549 12.986687 12.803770 11.575977 10.452235 43 H 11.148442 12.310177 12.400909 11.330688 10.060966 44 H 7.177400 8.345598 8.654948 7.858242 6.606681 45 H 5.534223 6.639892 6.929214 6.186453 4.983581 46 H 6.465100 7.453067 7.340169 6.187951 4.960424 47 H 6.780723 7.937892 8.105215 7.149053 5.840370 48 H 7.851943 8.955847 8.962773 7.852124 6.570313 26 27 28 29 30 26 C 0.000000 27 C 1.398732 0.000000 28 C 2.409264 1.384294 0.000000 29 C 2.836378 2.433001 1.384240 0.000000 30 C 2.450265 2.787981 2.377230 1.392289 0.000000 31 C 1.396082 2.376770 2.713007 2.395008 1.384456 32 H 5.725836 5.751923 6.571904 7.311069 7.290737 33 H 3.164992 3.694900 4.108862 4.109148 3.626134 34 H 3.209701 3.611421 4.993003 5.888875 5.653927 35 H 2.792796 4.075710 5.035561 5.105070 4.149734 36 H 7.332660 8.342467 9.628327 10.071915 9.261398 37 H 8.421197 9.213035 10.580641 11.249288 10.620820 38 H 10.134121 10.696226 12.077982 12.928740 12.479180 39 H 8.187927 8.208986 9.483725 10.627307 10.619836 40 H 5.928053 6.145393 7.477004 8.496302 8.347560 41 H 2.150292 1.080275 2.143048 3.403426 3.868076 42 H 3.918341 3.408001 2.148825 1.082147 2.164260 43 H 3.415488 3.869961 3.373547 2.162615 1.082493 44 H 2.778520 4.031641 4.978450 5.053578 4.119413 45 H 3.477917 4.499978 5.728292 6.170390 5.472032 46 H 3.353173 3.694459 4.752741 5.442994 5.216397 47 H 4.021722 4.759968 5.658362 5.964913 5.392984 48 H 2.682975 3.234272 3.954182 4.240911 3.828487 31 32 33 34 35 31 C 0.000000 32 H 6.544221 0.000000 33 H 3.115138 4.166631 0.000000 34 H 4.457688 5.180226 5.021903 0.000000 35 H 2.876203 7.161560 4.779421 3.488222 0.000000 36 H 7.903327 8.780532 8.576877 5.252513 5.201992 37 H 9.247956 8.573411 9.433434 5.701150 6.844009 38 H 11.137836 9.385605 11.082538 7.086136 8.962817 39 H 9.487708 7.690076 9.617906 5.045450 8.092894 40 H 7.164797 6.684984 7.657773 2.772955 5.640563 41 H 3.365679 5.440189 4.254357 3.166741 4.552195 42 H 3.387561 8.092114 4.877003 6.939070 6.111460 43 H 2.136283 8.060695 4.127081 6.577373 4.620891 44 H 2.868685 5.154241 2.716552 3.675238 2.538407 45 H 4.143558 4.599472 3.808680 2.589459 3.014314 46 H 4.250956 7.629808 6.305583 2.700821 3.065835 47 H 4.418979 8.725932 6.836904 3.911312 2.497694 48 H 3.046801 8.028457 5.745748 3.771788 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.291685 0.000000 38 H 4.704190 2.449957 0.000000 39 H 6.318172 4.954683 4.303324 0.000000 40 H 4.785479 4.300365 4.954151 2.465565 0.000000 41 H 8.238906 8.867496 10.148389 7.361602 5.456559 42 H 11.132926 12.328974 13.995950 11.595950 9.509230 43 H 9.777644 11.276498 13.238451 11.585285 9.269298 44 H 6.016480 7.199825 9.160439 8.363544 6.146426 45 H 4.846445 5.649142 7.465407 6.742026 4.645516 46 H 5.841982 6.897795 8.471904 6.414912 4.097262 47 H 5.396243 6.960476 8.857716 7.571305 5.203474 48 H 6.724278 8.131216 9.939842 8.117038 5.743602 41 42 43 44 45 41 H 0.000000 42 H 4.286838 0.000000 43 H 4.950181 2.520343 0.000000 44 H 4.508225 6.054426 4.599665 0.000000 45 H 4.568939 7.228785 6.128403 1.765748 0.000000 46 H 3.560476 6.390092 6.039143 4.795621 4.457549 47 H 4.948989 6.874008 5.958106 4.890038 4.837357 48 H 3.618035 5.133206 4.508703 4.415652 4.753711 46 47 48 46 H 0.000000 47 H 1.770681 0.000000 48 H 1.772260 1.767162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258903 0.0706159 0.0648459 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90717 -24.71099 -24.70212 -19.13497 -14.41294 Alpha occ. eigenvalues -- -14.34899 -14.34281 -14.32791 -14.31770 -10.28022 Alpha occ. eigenvalues -- -10.27561 -10.27483 -10.26633 -10.24831 -10.23889 Alpha occ. eigenvalues -- -10.23461 -10.23120 -10.22810 -10.22734 -10.22523 Alpha occ. eigenvalues -- -10.21984 -10.21803 -10.21786 -10.20902 -10.20831 Alpha occ. eigenvalues -- -10.20579 -10.20398 -10.20232 -10.20050 -10.19929 Alpha occ. eigenvalues -- -10.17675 -7.99333 -5.95597 -5.95226 -5.94970 Alpha occ. eigenvalues -- -1.24757 -1.23943 -1.09317 -1.05119 -0.99657 Alpha occ. eigenvalues -- -0.92994 -0.91893 -0.89541 -0.89326 -0.85882 Alpha occ. eigenvalues -- -0.83905 -0.82639 -0.81450 -0.79243 -0.77947 Alpha occ. eigenvalues -- -0.77361 -0.75600 -0.74537 -0.68958 -0.67534 Alpha occ. eigenvalues -- -0.65976 -0.65008 -0.64212 -0.63924 -0.62205 Alpha occ. eigenvalues -- -0.60937 -0.60654 -0.57670 -0.57497 -0.56109 Alpha occ. eigenvalues -- -0.55349 -0.55116 -0.53679 -0.53156 -0.51263 Alpha occ. eigenvalues -- -0.50468 -0.49633 -0.49494 -0.48643 -0.48181 Alpha occ. eigenvalues -- -0.47631 -0.47381 -0.46479 -0.45797 -0.45726 Alpha occ. eigenvalues -- -0.45034 -0.44838 -0.44559 -0.44252 -0.43816 Alpha occ. eigenvalues -- -0.43188 -0.42160 -0.41752 -0.41639 -0.40469 Alpha occ. eigenvalues -- -0.39915 -0.39320 -0.39183 -0.38551 -0.38189 Alpha occ. eigenvalues -- -0.37753 -0.37577 -0.36776 -0.36750 -0.35646 Alpha occ. eigenvalues -- -0.35163 -0.34622 -0.31611 -0.31430 -0.30431 Alpha occ. eigenvalues -- -0.30243 -0.30008 -0.29587 -0.28561 -0.28277 Alpha occ. eigenvalues -- -0.27633 -0.26323 -0.24702 Alpha virt. eigenvalues -- -0.08241 -0.05418 -0.04422 -0.03523 -0.02633 Alpha virt. eigenvalues -- -0.01841 -0.01549 -0.00991 -0.00144 0.00243 Alpha virt. eigenvalues -- 0.00594 0.00740 0.00953 0.01242 0.01353 Alpha virt. eigenvalues -- 0.01958 0.02231 0.02321 0.02532 0.02692 Alpha virt. eigenvalues -- 0.02964 0.03355 0.03988 0.04201 0.04420 Alpha virt. eigenvalues -- 0.05084 0.05118 0.05324 0.05556 0.06025 Alpha virt. eigenvalues -- 0.06131 0.06423 0.07018 0.07207 0.07325 Alpha virt. eigenvalues -- 0.07665 0.07899 0.08091 0.08299 0.08717 Alpha virt. eigenvalues -- 0.08936 0.09086 0.09689 0.09787 0.09975 Alpha virt. eigenvalues -- 0.10184 0.10339 0.10526 0.10627 0.10892 Alpha virt. eigenvalues -- 0.11162 0.11499 0.11690 0.11969 0.12121 Alpha virt. eigenvalues -- 0.12410 0.12534 0.12626 0.12744 0.12884 Alpha virt. eigenvalues -- 0.12959 0.13158 0.13314 0.13431 0.13637 Alpha virt. eigenvalues -- 0.13891 0.14072 0.14236 0.14421 0.14739 Alpha virt. eigenvalues -- 0.14860 0.15020 0.15327 0.15492 0.15739 Alpha virt. eigenvalues -- 0.15854 0.16139 0.16212 0.16431 0.16665 Alpha virt. eigenvalues -- 0.16978 0.17184 0.17312 0.17590 0.17904 Alpha virt. eigenvalues -- 0.18257 0.18454 0.18568 0.18633 0.18781 Alpha virt. eigenvalues -- 0.19026 0.19322 0.19690 0.19750 0.20161 Alpha virt. eigenvalues -- 0.20412 0.20459 0.20720 0.20909 0.21059 Alpha virt. eigenvalues -- 0.21714 0.21953 0.22081 0.22286 0.22505 Alpha virt. eigenvalues -- 0.22889 0.23132 0.23266 0.23407 0.23627 Alpha virt. eigenvalues -- 0.24252 0.24329 0.24469 0.24622 0.24800 Alpha virt. eigenvalues -- 0.24958 0.25196 0.25427 0.25650 0.25738 Alpha virt. eigenvalues -- 0.26201 0.26232 0.26274 0.26661 0.26880 Alpha virt. eigenvalues -- 0.27013 0.27029 0.27353 0.27564 0.27829 Alpha virt. eigenvalues -- 0.27941 0.28142 0.28301 0.28804 0.29145 Alpha virt. eigenvalues -- 0.29226 0.29407 0.29651 0.30021 0.30209 Alpha virt. eigenvalues -- 0.30682 0.30789 0.30904 0.31214 0.31315 Alpha virt. eigenvalues -- 0.31558 0.31819 0.32205 0.32384 0.32735 Alpha virt. eigenvalues -- 0.33071 0.33180 0.33595 0.33644 0.34337 Alpha virt. eigenvalues -- 0.34515 0.34862 0.35102 0.35308 0.35618 Alpha virt. eigenvalues -- 0.36111 0.36373 0.36556 0.36654 0.37075 Alpha virt. eigenvalues -- 0.37719 0.37959 0.38300 0.38665 0.39120 Alpha virt. eigenvalues -- 0.39310 0.39955 0.40281 0.40910 0.41195 Alpha virt. eigenvalues -- 0.41307 0.41739 0.42426 0.42681 0.42881 Alpha virt. eigenvalues -- 0.43377 0.44173 0.44530 0.44713 0.45275 Alpha virt. eigenvalues -- 0.45516 0.45934 0.46073 0.47009 0.47598 Alpha virt. eigenvalues -- 0.47993 0.48986 0.49038 0.50051 0.50439 Alpha virt. eigenvalues -- 0.51056 0.52023 0.52374 0.53147 0.53716 Alpha virt. eigenvalues -- 0.53996 0.54449 0.54746 0.55043 0.55650 Alpha virt. eigenvalues -- 0.56895 0.57040 0.57280 0.57718 0.58164 Alpha virt. eigenvalues -- 0.58498 0.58702 0.59063 0.59467 0.60038 Alpha virt. eigenvalues -- 0.60146 0.60633 0.61183 0.61511 0.61943 Alpha virt. eigenvalues -- 0.62438 0.62977 0.63115 0.63351 0.63831 Alpha virt. eigenvalues -- 0.64382 0.64538 0.65121 0.65608 0.65887 Alpha virt. eigenvalues -- 0.65956 0.66543 0.66831 0.67244 0.68078 Alpha virt. eigenvalues -- 0.68739 0.68850 0.69265 0.69927 0.70202 Alpha virt. eigenvalues -- 0.70600 0.71129 0.71697 0.72202 0.72435 Alpha virt. eigenvalues -- 0.72630 0.73299 0.73996 0.74428 0.74783 Alpha virt. eigenvalues -- 0.75365 0.76097 0.76242 0.76856 0.77013 Alpha virt. eigenvalues -- 0.77141 0.77866 0.77987 0.78457 0.79114 Alpha virt. eigenvalues -- 0.79669 0.80541 0.80696 0.81131 0.81626 Alpha virt. eigenvalues -- 0.81986 0.82806 0.83291 0.83655 0.84815 Alpha virt. eigenvalues -- 0.84916 0.85304 0.86100 0.86596 0.87372 Alpha virt. eigenvalues -- 0.87941 0.88384 0.88497 0.88646 0.89025 Alpha virt. eigenvalues -- 0.89476 0.89653 0.90352 0.90662 0.91212 Alpha virt. eigenvalues -- 0.91632 0.91972 0.92698 0.93671 0.94102 Alpha virt. eigenvalues -- 0.94250 0.95191 0.95428 0.95619 0.95986 Alpha virt. eigenvalues -- 0.96264 0.97358 0.97587 0.97744 0.98349 Alpha virt. eigenvalues -- 0.99494 0.99645 0.99698 1.00059 1.00454 Alpha virt. eigenvalues -- 1.01200 1.02051 1.02551 1.02917 1.03677 Alpha virt. eigenvalues -- 1.04134 1.04194 1.05065 1.05413 1.05790 Alpha virt. eigenvalues -- 1.06130 1.06681 1.07104 1.07387 1.08042 Alpha virt. eigenvalues -- 1.08899 1.09428 1.10997 1.11516 1.12633 Alpha virt. eigenvalues -- 1.12842 1.13472 1.13837 1.14828 1.15717 Alpha virt. eigenvalues -- 1.17225 1.17875 1.18508 1.19293 1.21990 Alpha virt. eigenvalues -- 1.23061 1.24257 1.25115 1.26547 1.27360 Alpha virt. eigenvalues -- 1.27586 1.28067 1.28713 1.29335 1.30044 Alpha virt. eigenvalues -- 1.30879 1.31520 1.32514 1.33494 1.34244 Alpha virt. eigenvalues -- 1.34372 1.36037 1.36265 1.38816 1.40228 Alpha virt. eigenvalues -- 1.41089 1.42086 1.42983 1.43800 1.44104 Alpha virt. eigenvalues -- 1.45112 1.45398 1.46338 1.47042 1.48060 Alpha virt. eigenvalues -- 1.48524 1.49410 1.50342 1.50715 1.51061 Alpha virt. eigenvalues -- 1.51146 1.51558 1.51822 1.53339 1.53592 Alpha virt. eigenvalues -- 1.54301 1.54899 1.55330 1.55638 1.56904 Alpha virt. eigenvalues -- 1.57201 1.57471 1.57815 1.59220 1.59906 Alpha virt. eigenvalues -- 1.60450 1.61264 1.61490 1.62156 1.62523 Alpha virt. eigenvalues -- 1.62883 1.63542 1.64503 1.65742 1.66556 Alpha virt. eigenvalues -- 1.67161 1.67502 1.68345 1.68638 1.69055 Alpha virt. eigenvalues -- 1.69501 1.69838 1.70278 1.71366 1.71837 Alpha virt. eigenvalues -- 1.72589 1.73112 1.73721 1.74204 1.74598 Alpha virt. eigenvalues -- 1.75605 1.75891 1.76233 1.76929 1.77205 Alpha virt. eigenvalues -- 1.78351 1.79190 1.79652 1.80849 1.81281 Alpha virt. eigenvalues -- 1.82090 1.83311 1.84770 1.86414 1.87332 Alpha virt. eigenvalues -- 1.88383 1.88543 1.90322 1.90777 1.91019 Alpha virt. eigenvalues -- 1.91405 1.91773 1.92556 1.92914 1.94484 Alpha virt. eigenvalues -- 1.94617 1.95473 1.95995 1.96438 1.96577 Alpha virt. eigenvalues -- 1.97685 1.98017 1.98361 1.99492 2.00326 Alpha virt. eigenvalues -- 2.01396 2.02260 2.04684 2.04930 2.05469 Alpha virt. eigenvalues -- 2.05631 2.07454 2.07702 2.08040 2.08774 Alpha virt. eigenvalues -- 2.09184 2.09428 2.09561 2.10548 2.11735 Alpha virt. eigenvalues -- 2.12549 2.13198 2.13974 2.14324 2.15360 Alpha virt. eigenvalues -- 2.17585 2.18044 2.20274 2.20456 2.21778 Alpha virt. eigenvalues -- 2.22290 2.25012 2.26188 2.26843 2.27558 Alpha virt. eigenvalues -- 2.28616 2.29774 2.30857 2.31455 2.33255 Alpha virt. eigenvalues -- 2.33933 2.34792 2.35395 2.36375 2.37912 Alpha virt. eigenvalues -- 2.39776 2.40837 2.41458 2.42935 2.44242 Alpha virt. eigenvalues -- 2.44887 2.45462 2.45680 2.46238 2.47110 Alpha virt. eigenvalues -- 2.50508 2.52858 2.53801 2.55871 2.56882 Alpha virt. eigenvalues -- 2.59007 2.60190 2.61018 2.61207 2.61439 Alpha virt. eigenvalues -- 2.62201 2.63223 2.63317 2.63630 2.64467 Alpha virt. eigenvalues -- 2.65412 2.66185 2.67527 2.67548 2.68713 Alpha virt. eigenvalues -- 2.69492 2.70129 2.70857 2.71236 2.72221 Alpha virt. eigenvalues -- 2.73367 2.73874 2.74853 2.75504 2.75912 Alpha virt. eigenvalues -- 2.76630 2.76895 2.77145 2.78023 2.78489 Alpha virt. eigenvalues -- 2.80259 2.80437 2.80773 2.81763 2.81898 Alpha virt. eigenvalues -- 2.82680 2.82842 2.84148 2.84893 2.85158 Alpha virt. eigenvalues -- 2.86545 2.88121 2.88974 2.90210 2.90463 Alpha virt. eigenvalues -- 2.90764 2.92095 2.92674 2.92940 2.94093 Alpha virt. eigenvalues -- 2.95017 2.96043 2.96815 2.97375 2.98746 Alpha virt. eigenvalues -- 3.00159 3.00927 3.01550 3.02305 3.05233 Alpha virt. eigenvalues -- 3.06264 3.06583 3.07623 3.08015 3.09220 Alpha virt. eigenvalues -- 3.10523 3.13106 3.13653 3.13692 3.16786 Alpha virt. eigenvalues -- 3.17793 3.19012 3.19622 3.19838 3.20670 Alpha virt. eigenvalues -- 3.23032 3.23928 3.25717 3.26871 3.30166 Alpha virt. eigenvalues -- 3.34521 3.36269 3.37463 3.40689 3.42279 Alpha virt. eigenvalues -- 3.43306 3.47100 3.49615 3.52133 3.53707 Alpha virt. eigenvalues -- 3.54182 3.55072 3.57050 3.58111 3.61115 Alpha virt. eigenvalues -- 3.65890 3.67911 3.68749 3.69891 3.74298 Alpha virt. eigenvalues -- 3.77885 3.78929 3.79970 3.80650 3.82066 Alpha virt. eigenvalues -- 3.82779 3.84319 3.85629 3.87940 3.90847 Alpha virt. eigenvalues -- 3.91763 3.94661 3.95050 3.96898 3.97402 Alpha virt. eigenvalues -- 3.97765 3.98742 4.00546 4.01213 4.03292 Alpha virt. eigenvalues -- 4.04920 4.05976 4.07451 4.08854 4.12370 Alpha virt. eigenvalues -- 4.12666 4.15081 4.16902 4.19321 4.20132 Alpha virt. eigenvalues -- 4.22966 4.25178 4.35925 4.46833 4.48013 Alpha virt. eigenvalues -- 4.59819 4.61151 4.64893 4.80728 4.82243 Alpha virt. eigenvalues -- 4.84258 4.85917 4.88162 5.07192 5.09560 Alpha virt. eigenvalues -- 5.21381 5.43803 5.52579 5.73006 6.34075 Alpha virt. eigenvalues -- 6.38718 6.44774 6.51873 6.70635 6.80399 Alpha virt. eigenvalues -- 8.04105 17.30208 17.48887 17.53704 23.55754 Alpha virt. eigenvalues -- 23.58783 23.75266 23.76392 23.84961 23.85583 Alpha virt. eigenvalues -- 23.88093 23.90219 23.92213 23.93503 23.93710 Alpha virt. eigenvalues -- 23.94718 23.99410 24.00674 24.01028 24.04804 Alpha virt. eigenvalues -- 24.07995 24.08299 24.09230 24.15777 24.16954 Alpha virt. eigenvalues -- 24.45148 35.48484 35.53909 35.64215 35.68378 Alpha virt. eigenvalues -- 35.88237 50.01689 66.80057 66.83274 189.22362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.182816 0.000560 0.000006 -0.033191 -0.023935 0.010608 2 F 0.000560 8.996178 0.000136 -0.001204 -0.004209 0.000255 3 F 0.000006 0.000136 9.149314 0.000541 0.000474 0.000080 4 O -0.033191 -0.001204 0.000541 7.883230 0.000826 0.013227 5 N -0.023935 -0.004209 0.000474 0.000826 7.313978 0.100070 6 N 0.010608 0.000255 0.000080 0.013227 0.100070 7.017227 7 N -0.001081 -0.000301 0.000337 -0.003058 0.043907 -0.030945 8 N -0.085999 -0.000350 -0.000024 0.070625 -0.001182 -0.011534 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004502 -0.002190 0.000510 -0.001267 -0.085460 0.209929 11 C 0.014057 0.007747 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0.002309 0.088287 0.103017 -0.213533 0.802832 44 H 0.002573 0.057363 -0.007607 -0.017614 0.034573 -0.075456 45 H -0.035868 -0.144098 -0.004507 0.025062 -0.016475 0.022024 46 H 0.006292 -0.061545 0.030257 0.003539 0.004236 -0.011789 47 H -0.004731 0.043230 0.000780 0.009217 -0.001414 -0.003777 48 H -0.002783 0.035637 0.008075 -0.031986 0.002988 0.049166 31 32 33 34 35 36 1 S 0.071740 0.000197 0.003235 0.034691 -0.030753 -0.186170 2 F 0.540168 -0.000039 -0.005176 -0.001707 -0.010483 0.000007 3 F -0.005268 -0.000015 -0.000724 0.001040 0.000144 0.000000 4 O -0.140860 0.000093 0.000085 0.110539 0.031070 -0.000390 5 N -0.024605 0.009081 -0.091844 -0.026565 0.000554 -0.000341 6 N 0.113782 -0.069379 -0.014822 0.050835 -0.006828 0.000145 7 N -0.040316 -0.071042 -0.068031 -0.002082 0.000691 0.000020 8 N -0.105309 -0.000422 0.000902 0.006316 0.026577 0.015697 9 N 0.000000 0.000000 0.000000 0.000026 0.000001 -0.000033 10 C -0.096373 0.439990 0.036519 -0.015432 -0.002187 0.000028 11 C 0.102320 0.016788 0.457116 0.030226 0.001186 -0.000609 12 C -0.464613 -0.008110 0.043056 -0.091524 0.130504 -0.009902 13 C -7.883024 0.010970 -0.034288 -0.310316 -0.318539 -0.002478 14 C -1.001641 0.000518 0.033656 -0.257865 0.423397 -0.016965 15 C -0.501543 0.000470 -0.012617 -0.188467 -0.291958 0.008283 16 C 1.620480 -0.001148 0.011686 -0.018173 -0.046795 0.087588 17 C -0.028621 -0.000266 -0.003730 -0.109270 -0.096344 0.634348 18 C 0.192998 0.000413 0.007118 0.106387 0.316897 -0.232318 19 C -0.000106 0.000031 -0.000010 -0.004198 -0.000435 0.006076 20 C -0.028288 -0.000102 0.000128 0.000646 0.020681 -0.068173 21 C -0.000090 -0.000162 -0.000054 0.010488 0.013102 0.032398 22 C -0.001784 0.000021 -0.000027 -0.003121 0.000168 0.003978 23 C 0.000096 -0.000051 -0.000019 0.027443 -0.001873 0.008474 24 C -0.002672 0.000005 0.000057 -0.017547 -0.011053 0.013061 25 C 0.007215 0.000122 0.000707 0.070561 -0.023891 -0.061903 26 C -0.283423 0.001373 -0.054664 0.401276 -0.396717 0.002524 27 C -1.006118 0.000816 -0.025862 -0.128424 0.029727 -0.000681 28 C -6.108356 0.001194 -0.008759 -0.139885 0.012379 -0.000092 29 C 4.812929 -0.000727 0.010260 0.065140 0.018874 0.000018 30 C -12.339660 0.000177 0.018583 -0.065509 0.127299 0.000040 31 C 29.369908 -0.004833 -0.012943 0.299658 0.075551 0.000567 32 H -0.004833 0.475798 0.000375 -0.002424 -0.000379 0.000002 33 H -0.012943 0.000375 0.494110 0.003497 0.007462 -0.000068 34 H 0.299658 -0.002424 0.003497 0.857857 0.056305 -0.001478 35 H 0.075551 -0.000379 0.007462 0.056305 0.740532 -0.000766 36 H 0.000567 0.000002 -0.000068 -0.001478 -0.000766 0.448605 37 H 0.000152 -0.000007 0.000008 0.000982 -0.000082 -0.015293 38 H -0.000010 0.000002 0.000000 -0.000188 0.000023 0.002682 39 H -0.000042 -0.000029 0.000003 0.002494 0.000159 -0.000439 40 H -0.010348 0.000296 -0.000058 -0.082816 -0.006992 0.001876 41 H 0.033846 0.000453 -0.003164 -0.051219 -0.009457 0.000035 42 H 0.117640 -0.000014 -0.000434 0.000819 -0.000740 0.000000 43 H -0.488555 0.000007 0.000451 -0.001086 -0.001531 -0.000001 44 H 0.273295 -0.000121 -0.020356 0.004405 -0.036251 0.000630 45 H -0.119712 -0.000669 0.003914 -0.002207 0.031987 0.001605 46 H -0.022943 -0.000075 0.000305 0.026242 0.018285 0.000189 47 H -0.028861 0.000022 -0.000372 -0.014423 -0.045131 0.000025 48 H 0.059470 0.000015 -0.001367 -0.008266 -0.006320 0.000414 37 38 39 40 41 42 1 S 0.042567 -0.001648 -0.000049 0.001368 -0.000741 -0.000028 2 F -0.000002 0.000000 -0.000000 0.000054 0.000826 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027302 -0.023825 4 O -0.000133 0.000031 0.000101 0.004197 0.009497 -0.000113 5 N -0.000068 0.000017 0.000149 -0.000751 0.003034 0.000213 6 N 0.000057 0.000008 0.000168 -0.003934 -0.010942 0.000365 7 N -0.000010 -0.000000 0.000001 -0.000049 0.001400 -0.000185 8 N 0.000941 -0.000585 -0.001265 0.016316 -0.005269 -0.000002 9 N -0.000044 0.000233 0.001154 -0.000811 -0.000000 0.000000 10 C -0.000023 0.000002 -0.000029 0.001440 -0.004119 0.000008 11 C 0.000181 -0.000000 0.000048 -0.001366 -0.003153 0.000553 12 C 0.000576 -0.000153 0.000886 -0.013832 -0.001026 -0.001823 13 C 0.002689 -0.000029 -0.002485 0.083648 0.049244 0.009655 14 C 0.000360 0.000162 0.002908 -0.019854 -0.020179 -0.003198 15 C -0.001511 0.000097 -0.000709 0.030520 0.023351 0.001636 16 C -0.031166 0.001546 -0.001070 0.013255 0.009466 0.002266 17 C -0.091710 0.023557 -0.001592 0.090161 0.004025 0.000036 18 C 0.028035 -0.014021 -0.003193 -0.031507 -0.007336 0.000009 19 C 0.024139 -0.104791 -0.107828 0.052809 0.000079 -0.000000 20 C -0.028432 0.041296 0.070418 -0.125097 -0.003866 0.000013 21 C 0.393815 -0.018999 0.030108 -0.030388 -0.000505 0.000002 22 C 0.045561 0.291908 0.071162 -0.046121 -0.000305 0.000000 23 C -0.017014 0.000378 -0.007810 -0.111198 -0.000053 -0.000000 24 C -0.036818 0.059060 0.234090 0.151820 0.001657 -0.000008 25 C 0.021362 0.020953 0.004355 0.362671 0.001331 -0.000036 26 C 0.000349 -0.000051 -0.000812 -0.011858 -0.013512 0.096983 27 C 0.000115 0.000002 0.000159 0.004186 0.577527 -0.118753 28 C -0.000014 0.000002 0.000001 0.005803 -0.214636 -0.233393 29 C 0.000001 -0.000000 -0.000010 -0.000642 -0.233066 0.611714 30 C 0.000006 0.000001 0.000015 0.000657 0.148912 -0.163852 31 C 0.000152 -0.000010 -0.000042 -0.010348 0.033846 0.117640 32 H -0.000007 0.000002 -0.000029 0.000296 0.000453 -0.000014 33 H 0.000008 0.000000 0.000003 -0.000058 -0.003164 -0.000434 34 H 0.000982 -0.000188 0.002494 -0.082816 -0.051219 0.000819 35 H -0.000082 0.000023 0.000159 -0.006992 -0.009457 -0.000740 36 H -0.015293 0.002682 -0.000439 0.001876 0.000035 0.000000 37 H 0.565412 -0.030938 0.004040 -0.008364 0.000012 -0.000000 38 H -0.030938 0.501500 -0.004448 0.004835 -0.000002 0.000000 39 H 0.004040 -0.004448 0.502787 -0.034094 -0.000096 0.000000 40 H -0.008364 0.004835 -0.034094 0.600389 0.003385 -0.000007 41 H 0.000012 -0.000002 -0.000096 0.003385 0.513032 -0.006630 42 H -0.000000 0.000000 0.000000 -0.000007 -0.006630 0.489525 43 H -0.000000 0.000000 -0.000000 0.000014 0.003918 -0.020522 44 H 0.000026 -0.000017 -0.000012 -0.000356 0.002637 0.000174 45 H -0.001575 0.000105 0.000029 -0.003487 -0.002378 -0.000216 46 H 0.000138 -0.000039 0.000426 -0.008629 -0.007059 -0.000058 47 H -0.000227 0.000025 -0.000120 0.004209 0.001742 0.000178 48 H -0.000043 0.000002 -0.000010 0.000631 0.003282 -0.000629 43 44 45 46 47 48 1 S 0.000181 -0.023331 -0.097413 0.011888 -0.028093 -0.016391 2 F -0.015838 -0.017545 -0.001716 -0.002017 0.002372 -0.002896 3 F 0.001657 0.000000 -0.000107 -0.000029 -0.000113 -0.000462 4 O -0.000267 0.009645 -0.003509 0.006153 0.001569 0.000466 5 N -0.001759 -0.080639 0.037514 -0.003756 0.000781 0.001817 6 N -0.000725 0.003434 -0.006457 0.001801 -0.000356 -0.000941 7 N -0.000048 0.002582 0.007226 0.000000 0.000041 0.000225 8 N -0.000102 -0.001567 0.007020 0.018586 -0.010311 0.016710 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022340 -0.009409 -0.000610 0.000257 -0.000005 11 C 0.003190 -0.026426 0.030126 0.001127 -0.001067 -0.005247 12 C -0.005650 0.406966 0.461747 0.005132 -0.016777 -0.025418 13 C 0.018928 -0.047876 -0.191152 -0.115115 0.029715 -0.076623 14 C -0.006202 -0.188208 0.166862 0.072020 -0.077520 -0.131891 15 C 0.003655 0.032923 -0.047141 0.387372 0.504174 0.466386 16 C -0.012457 0.096267 -0.019844 -0.042665 0.040156 -0.012877 17 C 0.000066 0.037247 0.096198 -0.025560 0.045972 0.007850 18 C -0.000875 -0.109367 -0.055236 0.054862 -0.115567 0.019979 19 C 0.000000 0.000071 0.001532 -0.000487 0.000147 -0.000024 20 C -0.000039 -0.008150 0.016478 0.010126 -0.002984 0.000477 21 C -0.000022 -0.005248 0.017965 0.005865 -0.003468 0.001140 22 C -0.000001 -0.001410 0.005422 0.001440 0.000324 -0.000102 23 C 0.000001 0.000401 0.002072 0.001303 -0.000501 -0.000208 24 C 0.000023 0.000987 0.000488 -0.009781 0.001961 -0.000302 25 C 0.000085 0.002573 -0.035868 0.006292 -0.004731 -0.002783 26 C 0.002309 0.057363 -0.144098 -0.061545 0.043230 0.035637 27 C 0.088287 -0.007607 -0.004507 0.030257 0.000780 0.008075 28 C 0.103017 -0.017614 0.025062 0.003539 0.009217 -0.031986 29 C -0.213533 0.034573 -0.016475 0.004236 -0.001414 0.002988 30 C 0.802832 -0.075456 0.022024 -0.011789 -0.003777 0.049166 31 C -0.488555 0.273295 -0.119712 -0.022943 -0.028861 0.059470 32 H 0.000007 -0.000121 -0.000669 -0.000075 0.000022 0.000015 33 H 0.000451 -0.020356 0.003914 0.000305 -0.000372 -0.001367 34 H -0.001086 0.004405 -0.002207 0.026242 -0.014423 -0.008266 35 H -0.001531 -0.036251 0.031987 0.018285 -0.045131 -0.006320 36 H -0.000001 0.000630 0.001605 0.000189 0.000025 0.000414 37 H -0.000000 0.000026 -0.001575 0.000138 -0.000227 -0.000043 38 H 0.000000 -0.000017 0.000105 -0.000039 0.000025 0.000002 39 H -0.000000 -0.000012 0.000029 0.000426 -0.000120 -0.000010 40 H 0.000014 -0.000356 -0.003487 -0.008629 0.004209 0.000631 41 H 0.003918 0.002637 -0.002378 -0.007059 0.001742 0.003282 42 H -0.020522 0.000174 -0.000216 -0.000058 0.000178 -0.000629 43 H 0.498035 -0.001596 0.000544 -0.000126 0.000276 -0.000384 44 H -0.001596 0.569227 -0.073248 -0.002350 0.003979 0.000825 45 H 0.000544 -0.073248 0.593664 0.002458 -0.004676 0.000182 46 H -0.000126 -0.002350 0.002458 0.499008 -0.034696 -0.027852 47 H 0.000276 0.003979 -0.004676 -0.034696 0.558770 -0.024042 48 H -0.000384 0.000825 0.000182 -0.027852 -0.024042 0.542914 Mulliken charges: 1 1 S -0.337693 2 F -0.120769 3 F -0.178582 4 O -0.032709 5 N 0.209688 6 N -0.041613 7 N -0.190523 8 N 0.434852 9 N -0.233328 10 C -0.037549 11 C -0.152388 12 C -1.237017 13 C 0.382618 14 C -0.067186 15 C -0.799309 16 C 0.310613 17 C 0.009385 18 C -0.566010 19 C -1.823826 20 C 0.917265 21 C -0.393034 22 C -0.673172 23 C 2.214218 24 C -0.756372 25 C -0.008581 26 C 0.952705 27 C -0.074858 28 C -0.541588 29 C 0.130288 30 C -0.256800 31 C -0.940899 32 H 0.200782 33 H 0.226152 34 H 0.376316 35 H 0.261948 36 H 0.328783 37 H 0.131951 38 H 0.227494 39 H 0.240482 40 H 0.118014 41 H 0.233325 42 H 0.241364 43 H 0.243974 44 H 0.226863 45 H 0.308873 46 H 0.208127 47 H 0.169307 48 H 0.158416 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337693 2 F -0.120769 3 F -0.178582 4 O 0.343607 5 N 0.209688 6 N -0.041613 7 N -0.190523 8 N 0.434852 9 N -0.233328 10 C 0.163233 11 C 0.073764 12 C -0.701281 13 C 0.382618 14 C 0.194762 15 C -0.263459 16 C 0.310613 17 C 0.338169 18 C -0.566010 19 C -1.823826 20 C 0.917265 21 C -0.261083 22 C -0.445678 23 C 2.214218 24 C -0.515889 25 C 0.109433 26 C 0.952705 27 C 0.158467 28 C -0.541588 29 C 0.371652 30 C -0.012826 31 C -0.940899 Electronic spatial extent (au): = 100265.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5252 Y= 0.8152 Z= -3.0488 Tot= 11.9494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.2557 YY= -201.4180 ZZ= -236.3355 XY= -92.9169 XZ= -85.5991 YZ= -3.1687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4140 YY= 13.2517 ZZ= -21.6658 XY= -92.9169 XZ= -85.5991 YZ= -3.1687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -307.2507 YYY= -5276.1406 ZZZ= -3969.5769 XYY= -968.4200 XXY= -1717.0065 XXZ= -1231.0043 XZZ= -971.5005 YZZ= -1546.3537 YYZ= -1203.6990 XYZ= -517.7062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.3779 YYYY= -97433.2667 ZZZZ= -60095.6130 XXXY= -2211.0093 XXXZ= -2815.1618 YYYX= -11436.1068 YYYZ= -27641.4560 ZZZX= -12173.9546 ZZZY= -23878.7561 XXYY= -16553.8045 XXZZ= -11063.5415 YYZZ= -21846.6135 XXYZ= -8489.1411 YYXZ= -4619.6725 ZZXY= -5077.7181 N-N= 3.100944376621D+03 E-N=-1.040969101395D+04 KE= 1.789687339852D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,-2.9371920267,8.06 79788799,6.7565906266\F,-1.9983339505,10.8036102985,2.7291167068\F,2.4 177543067,9.2858621127,-0.0627265995\O,1.112125355,8.4533943526,4.4836 650209\N,1.1095976704,11.2918610365,5.0606306283\N,2.1120448525,11.106 9314568,5.9614547164\N,2.6375441189,12.7780012224,4.5330673776\N,-0.48 10948372,7.3740605538,6.5184832651\N,3.7258786103,4.0424380621,11.9622 374514\C,3.0009289184,12.0166572415,5.6023080718\C,1.4454320073,12.294 2858721,4.2222206914\C,-0.0971004341,10.4783633446,5.0982634727\C,-0.0 394332743,9.2186791387,4.1759564912\C,-1.341542974,8.3609927382,4.4023 511605\C,-1.3982775193,7.1280903978,3.477315985\C,-1.4520614578,7.9200 212078,5.8430666689\C,-2.1538071761,7.3400649863,8.1100358633\C,-0.849 5946768,7.0410470806,7.8107199909\C,2.9564211325,4.5506497438,11.26412 37546\C,0.1308132306,6.4078309528,8.7101567857\C,-0.1135863233,6.29335 35594,10.0889042176\C,0.8060588002,5.6851040734,10.9283264079\C,2.0047 374532,5.1775998872,10.4024100381\C,2.2639316459,5.2911005244,9.028897 6704\C,1.3352055469,5.9003308498,8.1974782544\C,0.0841093773,9.6401473 555,2.7073117946\C,1.2056375545,9.2697819085,1.9580082362\C,1.31324999 35,9.663664659,0.6353042167\C,0.349426857,10.4224490658,-0.0061087201\ C,-0.772932706,10.7997941888,0.7262770677\C,-0.8795069628,10.406812493 2,2.0495027642\H,3.9347080884,12.1388457744,6.1299704684\H,0.804945122 5,12.6372350526,3.4249737187\H,0.9385816461,7.9904212106,5.3246498495\ H,-2.19926713,8.9978422316,4.1815386261\H,-2.6972206507,7.1652166292,9 .0244970663\H,-1.0241492321,6.69254673,10.5175599371\H,0.605616619,5.6 062917407,11.9893618708\H,3.1875409081,4.901387078,8.6195880005\H,1.53 81347142,5.9801924437,7.1381532989\H,1.983893731,8.6761926301,2.415133 1747\H,0.4711271939,10.7094341216,-1.0423865509\H,-1.5618414878,11.392 6562746,0.2813857461\H,-0.9452106287,11.1072469842,4.8305863641\H,-0.2 181357878,10.1617204505,6.1325883368\H,-0.5362974538,6.4797140029,3.64 03305747\H,-2.305037902,6.5538506248,3.6773613722\H,-1.4131798625,7.43 12567762,2.4293190686\\Version=ES64L-G16RevA.03\HF=-1795.822691\RMSD=6 .479e-09\RMSF=5.611e-06\Dipole=-4.5343448,0.3207387,-1.1994812\Quadrup ole=6.2556297,9.8523384,-16.1079681,-69.0814483,-63.640799,-2.3558595\ PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 1 days 3 hours 54 minutes 21.5 seconds. Elapsed time: 0 days 6 hours 59 minutes 15.4 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 16:15:52 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-89428.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9371920267,8.0679788799,6.7565906266 F,0,-1.9983339505,10.8036102985,2.7291167068 F,0,2.4177543067,9.2858621127,-0.0627265995 O,0,1.112125355,8.4533943526,4.4836650209 N,0,1.1095976704,11.2918610365,5.0606306283 N,0,2.1120448525,11.1069314568,5.9614547164 N,0,2.6375441189,12.7780012224,4.5330673776 N,0,-0.4810948372,7.3740605538,6.5184832651 N,0,3.7258786103,4.0424380621,11.9622374514 C,0,3.0009289184,12.0166572415,5.6023080718 C,0,1.4454320073,12.2942858721,4.2222206914 C,0,-0.0971004341,10.4783633446,5.0982634727 C,0,-0.0394332743,9.2186791387,4.1759564912 C,0,-1.341542974,8.3609927382,4.4023511605 C,0,-1.3982775193,7.1280903978,3.477315985 C,0,-1.4520614578,7.9200212078,5.8430666689 C,0,-2.1538071761,7.3400649863,8.1100358633 C,0,-0.8495946768,7.0410470806,7.8107199909 C,0,2.9564211325,4.5506497438,11.2641237546 C,0,0.1308132306,6.4078309528,8.7101567857 C,0,-0.1135863233,6.2933535594,10.0889042176 C,0,0.8060588002,5.6851040734,10.9283264079 C,0,2.0047374532,5.1775998872,10.4024100381 C,0,2.2639316459,5.2911005244,9.0288976704 C,0,1.3352055469,5.9003308498,8.1974782544 C,0,0.0841093773,9.6401473555,2.7073117946 C,0,1.2056375545,9.2697819085,1.9580082362 C,0,1.3132499935,9.663664659,0.6353042167 C,0,0.349426857,10.4224490658,-0.0061087201 C,0,-0.772932706,10.7997941888,0.7262770677 C,0,-0.8795069628,10.4068124932,2.0495027642 H,0,3.9347080884,12.1388457744,6.1299704684 H,0,0.8049451225,12.6372350526,3.4249737187 H,0,0.9385816461,7.9904212106,5.3246498495 H,0,-2.19926713,8.9978422316,4.1815386261 H,0,-2.6972206507,7.1652166292,9.0244970663 H,0,-1.0241492321,6.69254673,10.5175599371 H,0,0.605616619,5.6062917407,11.9893618708 H,0,3.1875409081,4.901387078,8.6195880005 H,0,1.5381347142,5.9801924437,7.1381532989 H,0,1.983893731,8.6761926301,2.4151331747 H,0,0.4711271939,10.7094341216,-1.0423865509 H,0,-1.5618414878,11.3926562746,0.2813857461 H,0,-0.9452106287,11.1072469842,4.8305863641 H,0,-0.2181357878,10.1617204505,6.1325883368 H,0,-0.5362974538,6.4797140029,3.6403305747 H,0,-2.305037902,6.5538506248,3.6773613722 H,0,-1.4131798625,7.4312567762,2.4293190686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7499 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7249 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3679 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3601 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4165 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9756 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3604 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3493 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4558 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3216 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3235 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3027 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3844 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1566 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5623 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0885 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5756 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5107 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0918 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3711 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4735 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4287 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4049 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4039 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3858 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0827 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4039 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0827 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4024 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3874 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3987 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0803 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3842 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3408 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.4002 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2113 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.1801 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6075 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8319 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7324 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.729 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7509 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7939 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4539 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4731 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.209 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3152 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8727 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4465 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2183 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4378 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3013 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.355 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7176 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2766 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9269 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8803 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.2971 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7289 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.2942 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8785 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6331 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6292 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4413 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8134 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.8805 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.9433 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7604 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4377 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6317 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1073 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4126 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.3618 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.2113 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6548 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.3386 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.9984 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8597 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7386 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3961 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2194 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.215 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5654 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.983 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3183 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6945 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8924 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1806 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9257 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0935 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2068 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6996 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9171 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9179 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1649 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9411 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4689 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5888 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3355 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.147 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5151 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9245 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7659 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3096 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.325 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6779 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.9971 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7821 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7167 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5011 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2019 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3147 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4833 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3246 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.0962 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5792 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9565 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.058 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0612 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.6176 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3628 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.6906 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 74.9186 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -45.0063 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -165.4608 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2116 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.8692 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.1894 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.2529 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.8092 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.367 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -93.2673 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 143.3544 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 27.0755 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 87.1523 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -36.226 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -152.5049 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1727 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7665 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0643 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6505 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0779 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.343 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2594 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.9099 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5544 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7535 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.2541 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0273 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.2825 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.5431 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.6838 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.0064 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.3409 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.4323 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.1224 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.3222 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.7011 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.3983 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.2486 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.7281 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.9692 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.8215 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.8448 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.4579 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9163 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.675 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3303 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.0784 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0814 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.5099 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.1558 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.0578 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5274 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.5673 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.3346 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7495 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.9613 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.1368 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2781 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1382 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.3279 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3125 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2214 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.551 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.9152 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.588 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7241 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.3607 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.7754 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 167.4584 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -12.7275 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -13.4515 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 166.3626 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3577 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.4059 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.4594 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.777 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4516 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1481 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3674 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9671 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2508 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8349 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.9978 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5864 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9482 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0575 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.363 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.5277 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9614 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0767 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1479 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9673 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0684 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6676 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8161 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2169 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5075 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.5505 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0608 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9972 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4124 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.5619 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.842 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1322 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9744 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0322 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0839 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9094 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9474 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0298 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0593 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9635 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0089 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9585 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9681 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0644 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8671 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1077 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1649 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8603 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 -2.937192 8.067979 6.756591 2 9 0 -1.998334 10.803610 2.729117 3 9 0 2.417754 9.285862 -0.062727 4 8 0 1.112125 8.453394 4.483665 5 7 0 1.109598 11.291861 5.060631 6 7 0 2.112045 11.106931 5.961455 7 7 0 2.637544 12.778001 4.533067 8 7 0 -0.481095 7.374061 6.518483 9 7 0 3.725879 4.042438 11.962237 10 6 0 3.000929 12.016657 5.602308 11 6 0 1.445432 12.294286 4.222221 12 6 0 -0.097100 10.478363 5.098263 13 6 0 -0.039433 9.218679 4.175956 14 6 0 -1.341543 8.360993 4.402351 15 6 0 -1.398278 7.128090 3.477316 16 6 0 -1.452061 7.920021 5.843067 17 6 0 -2.153807 7.340065 8.110036 18 6 0 -0.849595 7.041047 7.810720 19 6 0 2.956421 4.550650 11.264124 20 6 0 0.130813 6.407831 8.710157 21 6 0 -0.113586 6.293354 10.088904 22 6 0 0.806059 5.685104 10.928326 23 6 0 2.004737 5.177600 10.402410 24 6 0 2.263932 5.291101 9.028898 25 6 0 1.335206 5.900331 8.197478 26 6 0 0.084109 9.640147 2.707312 27 6 0 1.205638 9.269782 1.958008 28 6 0 1.313250 9.663665 0.635304 29 6 0 0.349427 10.422449 -0.006109 30 6 0 -0.772933 10.799794 0.726277 31 6 0 -0.879507 10.406812 2.049503 32 1 0 3.934708 12.138846 6.129970 33 1 0 0.804945 12.637235 3.424974 34 1 0 0.938582 7.990421 5.324650 35 1 0 -2.199267 8.997842 4.181539 36 1 0 -2.697221 7.165217 9.024497 37 1 0 -1.024149 6.692547 10.517560 38 1 0 0.605617 5.606292 11.989362 39 1 0 3.187541 4.901387 8.619588 40 1 0 1.538135 5.980192 7.138153 41 1 0 1.983894 8.676193 2.415133 42 1 0 0.471127 10.709434 -1.042387 43 1 0 -1.561841 11.392656 0.281386 44 1 0 -0.945211 11.107247 4.830586 45 1 0 -0.218136 10.161720 6.132588 46 1 0 -0.536297 6.479714 3.640331 47 1 0 -2.305038 6.553851 3.677361 48 1 0 -1.413180 7.431257 2.429319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958395 0.000000 3 F 8.755671 5.440568 0.000000 4 O 4.659582 4.275151 4.802848 0.000000 5 N 5.444833 3.915812 5.655448 2.896513 0.000000 6 N 5.946618 5.237865 6.300834 3.197649 1.360361 7 N 7.629289 5.351992 5.776215 4.586019 2.195804 8 N 2.563324 5.331334 7.441145 2.800678 4.472672 9 N 9.364841 12.795725 13.183491 9.067375 10.345590 10 C 7.223968 5.892312 6.315849 4.185186 2.096635 11 C 6.594854 4.038688 5.325110 3.864181 1.349286 12 C 4.077514 3.055050 5.863648 2.437305 1.455787 13 C 4.047319 2.905623 4.899869 1.416486 2.530020 14 C 2.859090 3.032733 5.909705 2.456754 3.877036 15 C 3.742364 3.798594 5.634712 3.011858 5.112075 16 C 1.749866 4.279040 7.191619 2.950850 4.306229 17 C 1.724924 6.401141 9.564484 5.005635 5.963671 18 C 2.554181 6.426443 8.815096 4.112465 5.428706 19 C 8.211220 11.683127 12.288610 8.037877 9.345481 20 C 3.998146 7.721981 9.511921 4.796930 6.175015 21 C 4.714484 8.835223 10.882022 6.130812 7.194775 22 C 6.090435 10.064331 11.677597 7.020738 8.121435 23 C 6.787412 10.322597 11.250222 6.823425 8.168236 24 C 6.318712 9.393717 9.931738 5.655608 7.286203 25 C 5.002823 8.065830 8.992481 4.512240 6.241739 26 C 5.291185 2.385517 3.639303 2.370787 3.052523 27 C 6.452423 3.634924 2.356450 2.655970 3.704631 28 C 7.621195 4.080455 1.360115 4.039194 4.719747 29 C 7.879054 3.624738 2.360723 4.961548 5.196690 30 C 6.965021 2.347976 3.618702 4.814250 4.751071 31 C 5.644545 1.367881 4.073079 3.702376 3.715742 32 H 8.011718 6.967758 6.984995 4.925429 3.137215 33 H 6.780956 3.421224 5.098716 4.326628 2.139677 34 H 4.132565 4.824552 5.734975 0.975560 3.316392 35 H 2.835502 2.326092 6.278028 3.369425 4.121154 36 H 2.452747 7.304667 10.641322 6.065449 6.872648 37 H 4.438067 8.860572 11.424292 6.638685 7.448802 38 H 6.781835 10.933655 12.730904 8.043509 8.977027 39 H 7.142158 9.819735 9.756986 5.833521 7.604090 40 H 4.953079 7.430449 7.972067 3.653015 5.719578 41 H 6.590543 4.525774 2.588382 2.255758 3.821619 42 H 8.911676 4.509029 2.603007 6.003153 6.163902 43 H 7.407655 2.555169 4.515991 5.783469 5.476123 44 H 4.112740 2.370114 6.210595 3.375784 2.075871 45 H 3.488037 3.894194 6.789475 2.721566 2.046750 46 H 4.242400 4.654454 5.505772 2.706275 5.280434 47 H 3.489105 4.365054 6.614901 3.991916 6.001826 48 H 4.631772 3.435848 4.932130 3.412077 5.309658 6 7 8 9 10 6 N 0.000000 7 N 2.260291 0.000000 8 N 4.579190 6.547546 0.000000 9 N 9.408556 11.518989 7.644135 0.000000 10 C 1.321629 1.361972 5.875166 10.225577 0.000000 11 C 2.208873 1.323532 5.761332 11.541286 2.097925 12 C 2.453675 3.617466 3.435283 10.156301 3.495453 13 C 3.373775 4.467942 3.014152 10.079544 4.371151 14 C 4.679557 5.946443 2.488458 10.073756 5.801796 15 C 5.858710 7.023102 3.185973 10.381335 6.911345 16 C 4.782600 6.483899 1.302704 8.904547 6.055536 17 C 6.083024 8.082258 2.309147 7.764310 7.398008 18 C 5.359338 7.470996 1.384401 6.867438 6.667857 19 C 8.474438 10.634760 6.504558 1.156593 9.370134 20 C 5.793288 8.019404 2.472138 5.394034 7.025327 21 C 6.720105 8.971438 3.748452 4.828819 7.911129 22 C 7.468040 9.724344 4.894492 3.506091 8.559935 23 C 7.408817 9.623707 5.107709 2.585340 8.414635 24 C 6.576942 8.741039 4.263341 3.507268 7.584049 25 C 5.719438 7.901034 2.879210 4.831200 6.849744 26 C 4.105292 4.438416 4.469858 11.412733 4.747277 27 C 4.497141 4.581363 5.218885 11.565524 4.904010 28 C 5.575749 5.161919 6.563060 12.873165 5.749431 29 C 6.259964 5.602520 7.249327 13.976633 6.405178 30 C 5.985358 5.480539 6.735761 13.861745 6.284780 31 C 4.974225 4.915311 5.415543 12.648207 5.501982 32 H 2.101272 2.154357 6.507952 9.980519 1.079491 33 H 3.237912 2.146184 6.238967 12.461431 3.154084 34 H 3.390453 5.141400 1.954641 8.210552 4.532212 35 H 5.118962 6.148814 3.324168 10.963697 6.178501 36 H 6.931694 8.951872 3.351855 7.722582 8.229020 37 H 7.076765 9.287352 4.092919 5.627871 8.288975 38 H 8.298315 10.543172 5.851193 3.490331 9.360810 39 H 6.836018 8.890624 4.897718 3.492980 7.730839 40 H 5.291261 7.362430 2.530642 5.640293 6.398242 41 H 4.301315 4.662375 4.960766 10.754227 4.727700 42 H 7.204471 6.329140 8.318545 14.972057 7.229156 43 H 6.770691 6.134396 7.497900 14.779309 7.037078 44 H 3.259705 3.964350 4.123237 11.072084 4.122451 45 H 2.520407 4.190263 2.826501 9.326611 3.752914 46 H 5.814850 7.109056 3.014410 9.662329 6.857045 47 H 6.742273 7.993835 3.474404 10.550750 7.854996 48 H 6.197885 7.030064 4.194439 11.347711 7.111829 11 12 13 14 15 11 C 0.000000 12 C 2.538589 0.000000 13 C 3.415600 1.562300 0.000000 14 C 4.823948 2.552683 1.575554 0.000000 15 C 5.944001 3.942697 2.589424 1.542387 0.000000 16 C 5.491521 2.989275 2.541906 1.510739 2.495360 17 C 7.253546 4.811417 4.845281 3.930521 4.698707 18 C 6.763209 4.442838 4.313925 3.687987 4.368869 19 C 10.575225 9.081829 9.000431 8.948471 9.286602 20 C 7.517988 5.446738 5.337492 4.953773 5.499047 21 C 8.535789 6.513146 6.597422 6.174131 6.786775 22 C 9.437263 7.601359 7.667823 7.372986 7.903092 23 C 9.442181 7.787797 7.699200 7.571809 7.958759 24 C 8.533387 6.923298 6.654502 6.620319 6.899737 25 C 7.529773 5.710956 5.392004 5.255743 5.590998 26 C 3.345534 2.540097 1.532911 2.557710 3.016754 27 C 3.785734 3.608185 2.544034 3.645386 3.698042 28 C 4.450125 4.750877 3.816279 4.789105 4.675313 29 C 4.752238 5.124171 4.369204 5.152038 5.103089 30 C 4.401848 4.435576 3.865001 4.447987 4.630408 31 C 3.699811 3.148368 2.576663 3.151944 3.613557 32 H 3.140090 4.480748 5.304653 6.715331 7.783635 33 H 1.078629 2.876510 3.600483 4.883536 5.933600 34 H 4.471633 2.704394 1.945412 2.487353 3.101156 35 H 4.914471 2.729731 2.171102 1.090883 2.152553 36 H 8.156640 5.757853 5.898211 4.963061 5.697355 37 H 8.781208 6.675373 6.896879 6.346671 7.063618 38 H 10.284116 8.468656 8.632192 8.303164 8.876170 39 H 8.776488 7.368260 6.985573 7.089891 7.240918 40 H 6.955504 5.202758 4.663810 4.630914 4.831347 41 H 4.079964 3.844157 2.736538 3.886762 3.868325 42 H 5.583647 6.171212 5.451067 6.200493 6.062047 43 H 5.038533 5.117002 4.712917 5.120730 5.331721 44 H 2.737580 1.089237 2.194462 2.807557 4.227327 45 H 3.311314 1.088458 2.179374 2.738318 4.200728 46 H 6.170502 4.278745 2.834731 2.183645 1.090860 47 H 6.878626 4.721838 3.533111 2.172486 1.091780 48 H 5.919055 4.259130 2.851807 2.182292 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.442938 0.000000 18 C 2.237682 1.371121 0.000000 19 C 7.757270 6.621446 5.710852 0.000000 20 C 3.607273 2.539428 1.473482 4.237444 0.000000 21 C 4.739694 3.028865 2.508162 3.720632 1.404913 22 C 5.996151 4.409361 3.781434 2.454344 2.428697 23 C 6.344915 5.217732 4.282115 1.428747 2.808697 24 C 5.556019 4.955702 3.773634 2.454393 2.428760 25 C 4.170283 3.775406 2.494828 3.722136 1.403908 26 C 3.892507 6.283954 5.802749 10.362055 6.817932 27 C 4.896825 7.270290 6.591318 10.580134 7.411985 28 C 6.148823 8.561029 7.939938 11.908599 8.786459 29 C 6.612137 9.035434 8.600834 12.972763 9.598866 30 C 5.910655 8.270214 8.020186 12.806487 9.156879 31 C 4.571988 6.910777 6.672398 11.572304 7.834342 32 H 6.848217 8.001186 7.190412 9.213973 7.346530 33 H 5.761368 7.665770 7.299972 11.466211 8.197139 34 H 2.447220 4.212387 3.206155 7.154094 3.823446 35 H 2.116764 4.264198 4.338389 9.824543 5.713652 36 H 3.498807 1.078012 2.214135 6.619332 2.944523 37 H 4.851875 2.737075 2.734759 4.581487 2.163725 38 H 6.882175 5.066514 4.651582 2.677057 3.408972 39 H 6.192506 5.893793 4.640138 2.677686 3.408982 40 H 3.792289 4.052684 2.697964 4.591161 2.152818 41 H 4.912058 7.165035 6.309890 9.811756 6.943104 42 H 7.673913 10.099988 9.673617 13.984188 10.664507 43 H 6.557708 8.835252 8.725518 13.705776 9.937693 44 H 3.382369 5.138789 5.042254 9.980085 6.188167 45 H 2.575191 3.952071 3.599093 8.239817 4.566981 46 H 2.786603 4.830611 4.219644 8.604801 5.114034 47 H 2.698939 4.504399 4.409119 9.447472 5.593185 48 H 3.448779 5.729519 5.424884 10.268646 6.548300 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.414640 1.403916 0.000000 24 C 2.789394 2.426615 1.402355 0.000000 25 C 2.414737 2.789955 2.415023 1.387426 0.000000 26 C 8.107282 9.151429 9.100422 7.976734 6.759689 27 C 8.758479 9.668308 9.417666 8.182137 7.092318 28 C 10.137328 11.046832 10.770297 9.511862 8.446872 29 C 10.916643 11.925302 11.772245 10.565387 9.419138 30 C 10.411606 11.521071 11.530484 10.416418 9.179751 31 C 9.063065 10.196527 10.268135 9.206719 7.937942 32 H 8.138281 8.629221 8.392703 7.621475 7.067607 33 H 9.246432 10.228999 10.284468 9.354052 8.273080 34 H 5.165773 6.060795 5.901890 4.771199 3.574763 35 H 6.823583 8.094774 8.424200 7.560223 6.181816 36 H 2.927161 4.253030 5.287502 5.303335 4.306316 37 H 1.082694 2.129162 3.388581 3.871904 3.402490 38 H 2.145005 1.082675 2.158641 3.407888 3.872614 39 H 3.872196 3.408217 2.157260 1.082804 2.146442 40 H 3.396054 3.871489 3.393707 2.139286 1.081539 41 H 8.304463 9.099910 8.719930 7.434995 6.446838 42 H 11.989549 12.986687 12.803770 11.575977 10.452235 43 H 11.148442 12.310177 12.400909 11.330688 10.060966 44 H 7.177400 8.345598 8.654948 7.858242 6.606681 45 H 5.534223 6.639892 6.929214 6.186453 4.983581 46 H 6.465100 7.453067 7.340169 6.187951 4.960424 47 H 6.780723 7.937892 8.105215 7.149053 5.840370 48 H 7.851943 8.955847 8.962773 7.852124 6.570313 26 27 28 29 30 26 C 0.000000 27 C 1.398732 0.000000 28 C 2.409264 1.384294 0.000000 29 C 2.836378 2.433001 1.384240 0.000000 30 C 2.450265 2.787981 2.377230 1.392289 0.000000 31 C 1.396082 2.376770 2.713007 2.395008 1.384456 32 H 5.725836 5.751923 6.571904 7.311069 7.290737 33 H 3.164992 3.694900 4.108862 4.109148 3.626134 34 H 3.209701 3.611421 4.993003 5.888875 5.653927 35 H 2.792796 4.075710 5.035561 5.105070 4.149734 36 H 7.332660 8.342467 9.628327 10.071915 9.261398 37 H 8.421197 9.213035 10.580641 11.249288 10.620820 38 H 10.134121 10.696226 12.077982 12.928740 12.479180 39 H 8.187927 8.208986 9.483725 10.627307 10.619836 40 H 5.928053 6.145393 7.477004 8.496302 8.347560 41 H 2.150292 1.080275 2.143048 3.403426 3.868076 42 H 3.918341 3.408001 2.148825 1.082147 2.164260 43 H 3.415488 3.869961 3.373547 2.162615 1.082493 44 H 2.778520 4.031641 4.978450 5.053578 4.119413 45 H 3.477917 4.499978 5.728292 6.170390 5.472032 46 H 3.353173 3.694459 4.752741 5.442994 5.216397 47 H 4.021722 4.759968 5.658362 5.964913 5.392984 48 H 2.682975 3.234272 3.954182 4.240911 3.828487 31 32 33 34 35 31 C 0.000000 32 H 6.544221 0.000000 33 H 3.115138 4.166631 0.000000 34 H 4.457688 5.180226 5.021903 0.000000 35 H 2.876203 7.161560 4.779421 3.488222 0.000000 36 H 7.903327 8.780532 8.576877 5.252513 5.201992 37 H 9.247956 8.573411 9.433434 5.701150 6.844009 38 H 11.137836 9.385605 11.082538 7.086136 8.962817 39 H 9.487708 7.690076 9.617906 5.045450 8.092894 40 H 7.164797 6.684984 7.657773 2.772955 5.640563 41 H 3.365679 5.440189 4.254357 3.166741 4.552195 42 H 3.387561 8.092114 4.877003 6.939070 6.111460 43 H 2.136283 8.060695 4.127081 6.577373 4.620891 44 H 2.868685 5.154241 2.716552 3.675238 2.538407 45 H 4.143558 4.599472 3.808680 2.589459 3.014314 46 H 4.250956 7.629808 6.305583 2.700821 3.065835 47 H 4.418979 8.725932 6.836904 3.911312 2.497694 48 H 3.046801 8.028457 5.745748 3.771788 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.291685 0.000000 38 H 4.704190 2.449957 0.000000 39 H 6.318172 4.954683 4.303324 0.000000 40 H 4.785479 4.300365 4.954151 2.465565 0.000000 41 H 8.238906 8.867496 10.148389 7.361602 5.456559 42 H 11.132926 12.328974 13.995950 11.595950 9.509230 43 H 9.777644 11.276498 13.238451 11.585285 9.269298 44 H 6.016480 7.199825 9.160439 8.363544 6.146426 45 H 4.846445 5.649142 7.465407 6.742026 4.645516 46 H 5.841982 6.897795 8.471904 6.414912 4.097262 47 H 5.396243 6.960476 8.857716 7.571305 5.203474 48 H 6.724278 8.131216 9.939842 8.117038 5.743602 41 42 43 44 45 41 H 0.000000 42 H 4.286838 0.000000 43 H 4.950181 2.520343 0.000000 44 H 4.508225 6.054426 4.599665 0.000000 45 H 4.568939 7.228785 6.128403 1.765748 0.000000 46 H 3.560476 6.390092 6.039143 4.795621 4.457549 47 H 4.948989 6.874008 5.958106 4.890038 4.837357 48 H 3.618035 5.133206 4.508703 4.415652 4.753711 46 47 48 46 H 0.000000 47 H 1.770681 0.000000 48 H 1.772260 1.767162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2258903 0.0706159 0.0648459 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9443766207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.30D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-89428.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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2283 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3655 149. Error on total polarization charges = 0.01881 SCF Done: E(RB3LYP) = -1795.82269103 A.U. after 2 cycles NFock= 2 Conv=0.25D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.13174164D+03 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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.46D+02 1.16D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.87D+00 1.08D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-02 7.46D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.77D-05 3.33D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.52D-08 1.67D-05. 74 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.18D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.74D-13 5.36D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 7.18D-14 1.61D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.25D-13 1.76D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.36D-13 2.43D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 6.09D-14 1.19D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.63D-13 2.22D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.29D-13 1.93D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 5.21D-14 1.22D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.54D-13 1.99D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.84D-13 2.37D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 6.03D-14 9.83D-09. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 2.83D-14 9.44D-09. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-13 1.31D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 6.82D-14 1.31D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 1.02D-13 1.67D-08. 2 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-14 6.01D-09. 1 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 5.95D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 986 with 147 vectors. Isotropic polarizability for W= 0.000000 410.73 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 -- -88.90717 -24.71099 -24.70212 -19.13497 -14.41294 Alpha occ. eigenvalues -- -14.34899 -14.34281 -14.32791 -14.31770 -10.28022 Alpha occ. eigenvalues -- -10.27561 -10.27483 -10.26633 -10.24831 -10.23889 Alpha occ. eigenvalues -- -10.23461 -10.23120 -10.22810 -10.22734 -10.22523 Alpha occ. eigenvalues -- -10.21984 -10.21803 -10.21786 -10.20902 -10.20831 Alpha occ. eigenvalues -- -10.20579 -10.20398 -10.20232 -10.20050 -10.19929 Alpha occ. eigenvalues -- -10.17675 -7.99333 -5.95597 -5.95226 -5.94970 Alpha occ. eigenvalues -- -1.24757 -1.23943 -1.09317 -1.05119 -0.99657 Alpha occ. eigenvalues -- -0.92994 -0.91893 -0.89541 -0.89326 -0.85882 Alpha occ. eigenvalues -- -0.83905 -0.82639 -0.81450 -0.79243 -0.77947 Alpha occ. eigenvalues -- -0.77361 -0.75600 -0.74537 -0.68958 -0.67534 Alpha occ. eigenvalues -- -0.65976 -0.65008 -0.64212 -0.63924 -0.62205 Alpha occ. eigenvalues -- -0.60937 -0.60654 -0.57670 -0.57497 -0.56109 Alpha occ. eigenvalues -- -0.55349 -0.55116 -0.53679 -0.53156 -0.51263 Alpha occ. eigenvalues -- -0.50468 -0.49633 -0.49494 -0.48643 -0.48181 Alpha occ. eigenvalues -- -0.47631 -0.47381 -0.46479 -0.45797 -0.45726 Alpha occ. eigenvalues -- -0.45034 -0.44838 -0.44559 -0.44252 -0.43816 Alpha occ. eigenvalues -- -0.43188 -0.42160 -0.41752 -0.41639 -0.40469 Alpha occ. eigenvalues -- -0.39915 -0.39320 -0.39183 -0.38551 -0.38189 Alpha occ. eigenvalues -- -0.37753 -0.37577 -0.36776 -0.36750 -0.35646 Alpha occ. eigenvalues -- -0.35163 -0.34622 -0.31611 -0.31430 -0.30431 Alpha occ. eigenvalues -- -0.30243 -0.30008 -0.29587 -0.28561 -0.28277 Alpha occ. eigenvalues -- -0.27633 -0.26323 -0.24702 Alpha virt. eigenvalues -- -0.08241 -0.05418 -0.04422 -0.03523 -0.02633 Alpha virt. eigenvalues -- -0.01841 -0.01549 -0.00991 -0.00144 0.00243 Alpha virt. eigenvalues -- 0.00594 0.00740 0.00953 0.01242 0.01353 Alpha virt. eigenvalues -- 0.01958 0.02231 0.02321 0.02532 0.02692 Alpha virt. eigenvalues -- 0.02964 0.03355 0.03988 0.04201 0.04420 Alpha virt. eigenvalues -- 0.05084 0.05118 0.05324 0.05556 0.06025 Alpha virt. eigenvalues -- 0.06131 0.06423 0.07018 0.07207 0.07325 Alpha virt. eigenvalues -- 0.07665 0.07899 0.08091 0.08299 0.08717 Alpha virt. eigenvalues -- 0.08936 0.09086 0.09689 0.09787 0.09975 Alpha virt. eigenvalues -- 0.10184 0.10339 0.10526 0.10627 0.10892 Alpha virt. eigenvalues -- 0.11162 0.11499 0.11690 0.11969 0.12121 Alpha virt. eigenvalues -- 0.12410 0.12534 0.12626 0.12744 0.12884 Alpha virt. eigenvalues -- 0.12959 0.13158 0.13314 0.13431 0.13637 Alpha virt. eigenvalues -- 0.13891 0.14072 0.14236 0.14421 0.14739 Alpha virt. eigenvalues -- 0.14860 0.15020 0.15327 0.15492 0.15739 Alpha virt. eigenvalues -- 0.15854 0.16139 0.16212 0.16431 0.16665 Alpha virt. eigenvalues -- 0.16978 0.17184 0.17312 0.17590 0.17904 Alpha virt. eigenvalues -- 0.18257 0.18454 0.18568 0.18633 0.18781 Alpha virt. eigenvalues -- 0.19026 0.19322 0.19690 0.19750 0.20161 Alpha virt. eigenvalues -- 0.20412 0.20459 0.20720 0.20909 0.21059 Alpha virt. eigenvalues -- 0.21714 0.21953 0.22081 0.22286 0.22505 Alpha virt. eigenvalues -- 0.22889 0.23132 0.23266 0.23407 0.23627 Alpha virt. eigenvalues -- 0.24252 0.24329 0.24469 0.24622 0.24800 Alpha virt. eigenvalues -- 0.24958 0.25196 0.25427 0.25650 0.25738 Alpha virt. eigenvalues -- 0.26201 0.26232 0.26274 0.26661 0.26880 Alpha virt. eigenvalues -- 0.27013 0.27029 0.27353 0.27564 0.27829 Alpha virt. eigenvalues -- 0.27941 0.28142 0.28301 0.28804 0.29145 Alpha virt. eigenvalues -- 0.29226 0.29407 0.29651 0.30021 0.30209 Alpha virt. eigenvalues -- 0.30682 0.30789 0.30904 0.31214 0.31315 Alpha virt. eigenvalues -- 0.31558 0.31819 0.32205 0.32384 0.32735 Alpha virt. eigenvalues -- 0.33071 0.33180 0.33595 0.33644 0.34337 Alpha virt. eigenvalues -- 0.34515 0.34862 0.35102 0.35308 0.35618 Alpha virt. eigenvalues -- 0.36111 0.36373 0.36556 0.36654 0.37075 Alpha virt. eigenvalues -- 0.37719 0.37959 0.38300 0.38665 0.39120 Alpha virt. eigenvalues -- 0.39310 0.39955 0.40281 0.40910 0.41195 Alpha virt. eigenvalues -- 0.41307 0.41739 0.42426 0.42681 0.42881 Alpha virt. eigenvalues -- 0.43377 0.44173 0.44530 0.44713 0.45275 Alpha virt. eigenvalues -- 0.45516 0.45934 0.46073 0.47009 0.47598 Alpha virt. eigenvalues -- 0.47993 0.48986 0.49038 0.50051 0.50439 Alpha virt. eigenvalues -- 0.51056 0.52023 0.52374 0.53147 0.53716 Alpha virt. eigenvalues -- 0.53996 0.54449 0.54746 0.55043 0.55650 Alpha virt. eigenvalues -- 0.56895 0.57040 0.57280 0.57718 0.58164 Alpha virt. eigenvalues -- 0.58498 0.58702 0.59063 0.59467 0.60038 Alpha virt. eigenvalues -- 0.60146 0.60633 0.61183 0.61511 0.61943 Alpha virt. eigenvalues -- 0.62438 0.62977 0.63115 0.63351 0.63831 Alpha virt. eigenvalues -- 0.64382 0.64538 0.65121 0.65608 0.65887 Alpha virt. eigenvalues -- 0.65956 0.66543 0.66831 0.67244 0.68078 Alpha virt. eigenvalues -- 0.68739 0.68850 0.69265 0.69927 0.70202 Alpha virt. eigenvalues -- 0.70600 0.71129 0.71697 0.72202 0.72435 Alpha virt. eigenvalues -- 0.72630 0.73299 0.73996 0.74428 0.74783 Alpha virt. eigenvalues -- 0.75365 0.76097 0.76242 0.76856 0.77013 Alpha virt. eigenvalues -- 0.77141 0.77866 0.77987 0.78457 0.79114 Alpha virt. eigenvalues -- 0.79669 0.80541 0.80696 0.81131 0.81626 Alpha virt. eigenvalues -- 0.81986 0.82806 0.83291 0.83655 0.84815 Alpha virt. eigenvalues -- 0.84916 0.85304 0.86100 0.86596 0.87372 Alpha virt. eigenvalues -- 0.87941 0.88384 0.88497 0.88646 0.89025 Alpha virt. eigenvalues -- 0.89476 0.89653 0.90352 0.90662 0.91212 Alpha virt. eigenvalues -- 0.91632 0.91972 0.92698 0.93671 0.94102 Alpha virt. eigenvalues -- 0.94250 0.95191 0.95428 0.95619 0.95986 Alpha virt. eigenvalues -- 0.96264 0.97358 0.97587 0.97744 0.98349 Alpha virt. eigenvalues -- 0.99494 0.99645 0.99698 1.00059 1.00454 Alpha virt. eigenvalues -- 1.01200 1.02051 1.02551 1.02917 1.03677 Alpha virt. eigenvalues -- 1.04134 1.04194 1.05065 1.05413 1.05790 Alpha virt. eigenvalues -- 1.06130 1.06681 1.07104 1.07387 1.08042 Alpha virt. eigenvalues -- 1.08899 1.09428 1.10997 1.11516 1.12633 Alpha virt. eigenvalues -- 1.12842 1.13472 1.13837 1.14828 1.15717 Alpha virt. eigenvalues -- 1.17225 1.17875 1.18508 1.19293 1.21990 Alpha virt. eigenvalues -- 1.23061 1.24257 1.25115 1.26547 1.27360 Alpha virt. eigenvalues -- 1.27586 1.28067 1.28713 1.29335 1.30044 Alpha virt. eigenvalues -- 1.30879 1.31520 1.32514 1.33494 1.34244 Alpha virt. eigenvalues -- 1.34372 1.36037 1.36265 1.38816 1.40228 Alpha virt. eigenvalues -- 1.41089 1.42086 1.42983 1.43800 1.44104 Alpha virt. eigenvalues -- 1.45112 1.45398 1.46338 1.47042 1.48060 Alpha virt. eigenvalues -- 1.48524 1.49410 1.50342 1.50715 1.51061 Alpha virt. eigenvalues -- 1.51146 1.51558 1.51822 1.53339 1.53592 Alpha virt. eigenvalues -- 1.54301 1.54899 1.55330 1.55638 1.56904 Alpha virt. eigenvalues -- 1.57201 1.57471 1.57815 1.59220 1.59906 Alpha virt. eigenvalues -- 1.60450 1.61264 1.61490 1.62156 1.62523 Alpha virt. eigenvalues -- 1.62883 1.63542 1.64503 1.65742 1.66556 Alpha virt. eigenvalues -- 1.67161 1.67502 1.68345 1.68638 1.69055 Alpha virt. eigenvalues -- 1.69501 1.69838 1.70278 1.71366 1.71837 Alpha virt. eigenvalues -- 1.72589 1.73112 1.73721 1.74204 1.74598 Alpha virt. eigenvalues -- 1.75605 1.75891 1.76233 1.76929 1.77205 Alpha virt. eigenvalues -- 1.78351 1.79190 1.79652 1.80849 1.81281 Alpha virt. eigenvalues -- 1.82090 1.83311 1.84770 1.86414 1.87332 Alpha virt. eigenvalues -- 1.88383 1.88543 1.90322 1.90777 1.91019 Alpha virt. eigenvalues -- 1.91405 1.91773 1.92556 1.92914 1.94484 Alpha virt. eigenvalues -- 1.94617 1.95473 1.95995 1.96438 1.96577 Alpha virt. eigenvalues -- 1.97685 1.98017 1.98361 1.99492 2.00326 Alpha virt. eigenvalues -- 2.01396 2.02260 2.04684 2.04930 2.05469 Alpha virt. eigenvalues -- 2.05631 2.07454 2.07702 2.08040 2.08775 Alpha virt. eigenvalues -- 2.09184 2.09428 2.09561 2.10548 2.11735 Alpha virt. eigenvalues -- 2.12549 2.13198 2.13974 2.14324 2.15360 Alpha virt. eigenvalues -- 2.17585 2.18044 2.20274 2.20456 2.21778 Alpha virt. eigenvalues -- 2.22290 2.25012 2.26188 2.26843 2.27558 Alpha virt. eigenvalues -- 2.28616 2.29774 2.30857 2.31455 2.33255 Alpha virt. eigenvalues -- 2.33933 2.34792 2.35395 2.36375 2.37912 Alpha virt. eigenvalues -- 2.39776 2.40837 2.41458 2.42935 2.44242 Alpha virt. eigenvalues -- 2.44887 2.45462 2.45680 2.46238 2.47110 Alpha virt. eigenvalues -- 2.50508 2.52858 2.53801 2.55871 2.56882 Alpha virt. eigenvalues -- 2.59007 2.60190 2.61018 2.61207 2.61439 Alpha virt. eigenvalues -- 2.62201 2.63223 2.63317 2.63630 2.64467 Alpha virt. eigenvalues -- 2.65412 2.66185 2.67527 2.67548 2.68713 Alpha virt. eigenvalues -- 2.69492 2.70129 2.70857 2.71236 2.72221 Alpha virt. eigenvalues -- 2.73367 2.73874 2.74853 2.75504 2.75912 Alpha virt. eigenvalues -- 2.76630 2.76895 2.77145 2.78023 2.78489 Alpha virt. eigenvalues -- 2.80259 2.80437 2.80773 2.81763 2.81898 Alpha virt. eigenvalues -- 2.82680 2.82842 2.84148 2.84893 2.85158 Alpha virt. eigenvalues -- 2.86545 2.88121 2.88974 2.90210 2.90463 Alpha virt. eigenvalues -- 2.90764 2.92095 2.92674 2.92940 2.94093 Alpha virt. eigenvalues -- 2.95017 2.96043 2.96815 2.97375 2.98746 Alpha virt. eigenvalues -- 3.00159 3.00927 3.01550 3.02305 3.05233 Alpha virt. eigenvalues -- 3.06264 3.06583 3.07623 3.08015 3.09220 Alpha virt. eigenvalues -- 3.10523 3.13106 3.13653 3.13692 3.16786 Alpha virt. eigenvalues -- 3.17793 3.19012 3.19622 3.19838 3.20670 Alpha virt. eigenvalues -- 3.23032 3.23928 3.25717 3.26871 3.30166 Alpha virt. eigenvalues -- 3.34521 3.36269 3.37463 3.40689 3.42279 Alpha virt. eigenvalues -- 3.43306 3.47100 3.49615 3.52133 3.53707 Alpha virt. eigenvalues -- 3.54182 3.55072 3.57050 3.58111 3.61115 Alpha virt. eigenvalues -- 3.65890 3.67911 3.68749 3.69891 3.74298 Alpha virt. eigenvalues -- 3.77885 3.78929 3.79970 3.80650 3.82066 Alpha virt. eigenvalues -- 3.82779 3.84319 3.85629 3.87940 3.90847 Alpha virt. eigenvalues -- 3.91763 3.94661 3.95050 3.96898 3.97402 Alpha virt. eigenvalues -- 3.97765 3.98742 4.00546 4.01213 4.03292 Alpha virt. eigenvalues -- 4.04920 4.05976 4.07451 4.08854 4.12370 Alpha virt. eigenvalues -- 4.12666 4.15081 4.16902 4.19321 4.20132 Alpha virt. eigenvalues -- 4.22966 4.25178 4.35925 4.46833 4.48013 Alpha virt. eigenvalues -- 4.59819 4.61151 4.64893 4.80728 4.82243 Alpha virt. eigenvalues -- 4.84258 4.85917 4.88162 5.07192 5.09560 Alpha virt. eigenvalues -- 5.21381 5.43803 5.52579 5.73006 6.34075 Alpha virt. eigenvalues -- 6.38718 6.44774 6.51873 6.70635 6.80399 Alpha virt. eigenvalues -- 8.04105 17.30208 17.48887 17.53704 23.55754 Alpha virt. eigenvalues -- 23.58783 23.75266 23.76392 23.84961 23.85583 Alpha virt. eigenvalues -- 23.88093 23.90219 23.92213 23.93503 23.93710 Alpha virt. eigenvalues -- 23.94718 23.99410 24.00674 24.01028 24.04804 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-0.001023 -0.012580 -2.750767 -2.275324 12.348965 -4.478927 30 C 0.000249 -2.664680 2.667275 3.009071 -4.478927 19.664211 31 C 0.007215 -0.283422 -1.006118 -6.108358 4.812930 -12.339664 32 H 0.000122 0.001373 0.000816 0.001194 -0.000727 0.000177 33 H 0.000707 -0.054664 -0.025862 -0.008759 0.010260 0.018583 34 H 0.070561 0.401277 -0.128424 -0.139885 0.065140 -0.065509 35 H -0.023891 -0.396717 0.029727 0.012379 0.018874 0.127299 36 H -0.061903 0.002524 -0.000681 -0.000092 0.000018 0.000040 37 H 0.021362 0.000349 0.000115 -0.000014 0.000001 0.000006 38 H 0.020953 -0.000051 0.000002 0.000002 -0.000000 0.000001 39 H 0.004355 -0.000812 0.000159 0.000001 -0.000010 0.000015 40 H 0.362671 -0.011858 0.004186 0.005803 -0.000642 0.000657 41 H 0.001331 -0.013512 0.577527 -0.214636 -0.233066 0.148912 42 H -0.000036 0.096983 -0.118753 -0.233393 0.611714 -0.163852 43 H 0.000085 0.002309 0.088287 0.103017 -0.213533 0.802832 44 H 0.002573 0.057363 -0.007607 -0.017614 0.034573 -0.075456 45 H -0.035868 -0.144098 -0.004507 0.025062 -0.016475 0.022024 46 H 0.006292 -0.061545 0.030257 0.003539 0.004236 -0.011789 47 H -0.004731 0.043230 0.000780 0.009217 -0.001414 -0.003777 48 H -0.002783 0.035637 0.008075 -0.031986 0.002988 0.049166 31 32 33 34 35 36 1 S 0.071740 0.000197 0.003235 0.034691 -0.030753 -0.186170 2 F 0.540168 -0.000039 -0.005176 -0.001707 -0.010483 0.000007 3 F -0.005268 -0.000015 -0.000724 0.001040 0.000144 0.000000 4 O -0.140860 0.000093 0.000085 0.110539 0.031070 -0.000390 5 N -0.024605 0.009081 -0.091844 -0.026565 0.000554 -0.000341 6 N 0.113782 -0.069379 -0.014822 0.050835 -0.006828 0.000145 7 N -0.040316 -0.071042 -0.068031 -0.002082 0.000691 0.000020 8 N -0.105309 -0.000422 0.000902 0.006316 0.026577 0.015697 9 N 0.000000 0.000000 0.000000 0.000026 0.000001 -0.000033 10 C -0.096373 0.439990 0.036519 -0.015432 -0.002187 0.000028 11 C 0.102320 0.016788 0.457116 0.030226 0.001186 -0.000609 12 C -0.464613 -0.008110 0.043056 -0.091524 0.130504 -0.009902 13 C -7.883025 0.010970 -0.034288 -0.310316 -0.318538 -0.002478 14 C -1.001641 0.000518 0.033656 -0.257866 0.423397 -0.016965 15 C -0.501543 0.000470 -0.012617 -0.188467 -0.291958 0.008283 16 C 1.620480 -0.001148 0.011686 -0.018173 -0.046795 0.087588 17 C -0.028621 -0.000266 -0.003730 -0.109270 -0.096344 0.634348 18 C 0.192998 0.000413 0.007118 0.106387 0.316897 -0.232318 19 C -0.000106 0.000031 -0.000010 -0.004198 -0.000435 0.006076 20 C -0.028288 -0.000102 0.000128 0.000646 0.020681 -0.068173 21 C -0.000090 -0.000162 -0.000054 0.010488 0.013102 0.032398 22 C -0.001784 0.000021 -0.000027 -0.003121 0.000168 0.003978 23 C 0.000096 -0.000051 -0.000019 0.027444 -0.001873 0.008474 24 C -0.002672 0.000005 0.000057 -0.017547 -0.011053 0.013061 25 C 0.007215 0.000122 0.000707 0.070561 -0.023891 -0.061903 26 C -0.283422 0.001373 -0.054664 0.401277 -0.396717 0.002524 27 C -1.006118 0.000816 -0.025862 -0.128424 0.029727 -0.000681 28 C -6.108358 0.001194 -0.008759 -0.139885 0.012379 -0.000092 29 C 4.812930 -0.000727 0.010260 0.065140 0.018874 0.000018 30 C -12.339664 0.000177 0.018583 -0.065509 0.127299 0.000040 31 C 29.369914 -0.004833 -0.012943 0.299658 0.075551 0.000567 32 H -0.004833 0.475798 0.000375 -0.002424 -0.000379 0.000002 33 H -0.012943 0.000375 0.494110 0.003497 0.007462 -0.000068 34 H 0.299658 -0.002424 0.003497 0.857857 0.056305 -0.001478 35 H 0.075551 -0.000379 0.007462 0.056305 0.740532 -0.000766 36 H 0.000567 0.000002 -0.000068 -0.001478 -0.000766 0.448605 37 H 0.000152 -0.000007 0.000008 0.000982 -0.000082 -0.015293 38 H -0.000010 0.000002 0.000000 -0.000188 0.000023 0.002682 39 H -0.000042 -0.000029 0.000003 0.002494 0.000159 -0.000439 40 H -0.010348 0.000296 -0.000058 -0.082816 -0.006992 0.001876 41 H 0.033846 0.000453 -0.003164 -0.051219 -0.009457 0.000035 42 H 0.117640 -0.000014 -0.000434 0.000819 -0.000740 0.000000 43 H -0.488555 0.000007 0.000451 -0.001086 -0.001531 -0.000001 44 H 0.273295 -0.000121 -0.020356 0.004405 -0.036251 0.000630 45 H -0.119712 -0.000669 0.003914 -0.002207 0.031987 0.001605 46 H -0.022943 -0.000075 0.000305 0.026242 0.018285 0.000189 47 H -0.028861 0.000022 -0.000372 -0.014423 -0.045131 0.000025 48 H 0.059470 0.000015 -0.001367 -0.008266 -0.006320 0.000414 37 38 39 40 41 42 1 S 0.042567 -0.001648 -0.000049 0.001368 -0.000741 -0.000028 2 F -0.000002 0.000000 -0.000000 0.000054 0.000826 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027302 -0.023825 4 O -0.000133 0.000031 0.000101 0.004197 0.009497 -0.000113 5 N -0.000068 0.000017 0.000149 -0.000751 0.003034 0.000213 6 N 0.000057 0.000008 0.000168 -0.003934 -0.010942 0.000365 7 N -0.000010 -0.000000 0.000001 -0.000049 0.001400 -0.000185 8 N 0.000941 -0.000585 -0.001265 0.016316 -0.005269 -0.000002 9 N -0.000044 0.000233 0.001154 -0.000811 -0.000000 0.000000 10 C -0.000023 0.000002 -0.000029 0.001440 -0.004119 0.000008 11 C 0.000181 -0.000000 0.000048 -0.001366 -0.003153 0.000553 12 C 0.000576 -0.000153 0.000886 -0.013832 -0.001026 -0.001823 13 C 0.002689 -0.000029 -0.002485 0.083648 0.049244 0.009655 14 C 0.000360 0.000162 0.002908 -0.019854 -0.020179 -0.003198 15 C -0.001511 0.000097 -0.000709 0.030520 0.023351 0.001636 16 C -0.031166 0.001546 -0.001070 0.013255 0.009466 0.002266 17 C -0.091710 0.023557 -0.001592 0.090161 0.004025 0.000036 18 C 0.028035 -0.014021 -0.003193 -0.031507 -0.007336 0.000009 19 C 0.024139 -0.104791 -0.107828 0.052809 0.000079 -0.000000 20 C -0.028432 0.041296 0.070418 -0.125097 -0.003866 0.000013 21 C 0.393815 -0.018999 0.030108 -0.030388 -0.000505 0.000002 22 C 0.045561 0.291908 0.071162 -0.046121 -0.000305 0.000000 23 C -0.017014 0.000378 -0.007810 -0.111198 -0.000053 -0.000000 24 C -0.036818 0.059060 0.234090 0.151820 0.001657 -0.000008 25 C 0.021362 0.020953 0.004355 0.362671 0.001331 -0.000036 26 C 0.000349 -0.000051 -0.000812 -0.011858 -0.013512 0.096983 27 C 0.000115 0.000002 0.000159 0.004186 0.577527 -0.118753 28 C -0.000014 0.000002 0.000001 0.005803 -0.214636 -0.233393 29 C 0.000001 -0.000000 -0.000010 -0.000642 -0.233066 0.611714 30 C 0.000006 0.000001 0.000015 0.000657 0.148912 -0.163852 31 C 0.000152 -0.000010 -0.000042 -0.010348 0.033846 0.117640 32 H -0.000007 0.000002 -0.000029 0.000296 0.000453 -0.000014 33 H 0.000008 0.000000 0.000003 -0.000058 -0.003164 -0.000434 34 H 0.000982 -0.000188 0.002494 -0.082816 -0.051219 0.000819 35 H -0.000082 0.000023 0.000159 -0.006992 -0.009457 -0.000740 36 H -0.015293 0.002682 -0.000439 0.001876 0.000035 0.000000 37 H 0.565412 -0.030938 0.004040 -0.008364 0.000012 -0.000000 38 H -0.030938 0.501500 -0.004448 0.004835 -0.000002 0.000000 39 H 0.004040 -0.004448 0.502787 -0.034094 -0.000096 0.000000 40 H -0.008364 0.004835 -0.034094 0.600389 0.003385 -0.000007 41 H 0.000012 -0.000002 -0.000096 0.003385 0.513032 -0.006630 42 H -0.000000 0.000000 0.000000 -0.000007 -0.006630 0.489525 43 H -0.000000 0.000000 -0.000000 0.000014 0.003918 -0.020522 44 H 0.000026 -0.000017 -0.000012 -0.000356 0.002637 0.000174 45 H -0.001575 0.000105 0.000029 -0.003487 -0.002378 -0.000216 46 H 0.000138 -0.000039 0.000426 -0.008629 -0.007059 -0.000058 47 H -0.000227 0.000025 -0.000120 0.004209 0.001742 0.000178 48 H -0.000043 0.000002 -0.000010 0.000631 0.003282 -0.000629 43 44 45 46 47 48 1 S 0.000181 -0.023331 -0.097413 0.011888 -0.028093 -0.016391 2 F -0.015838 -0.017545 -0.001716 -0.002017 0.002372 -0.002896 3 F 0.001657 0.000000 -0.000107 -0.000029 -0.000113 -0.000462 4 O -0.000267 0.009645 -0.003509 0.006153 0.001569 0.000466 5 N -0.001759 -0.080639 0.037514 -0.003756 0.000781 0.001817 6 N -0.000725 0.003434 -0.006457 0.001801 -0.000356 -0.000941 7 N -0.000048 0.002582 0.007226 0.000000 0.000041 0.000225 8 N -0.000102 -0.001567 0.007020 0.018586 -0.010311 0.016710 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022340 -0.009409 -0.000610 0.000257 -0.000005 11 C 0.003190 -0.026426 0.030126 0.001127 -0.001067 -0.005247 12 C -0.005650 0.406966 0.461747 0.005132 -0.016777 -0.025418 13 C 0.018928 -0.047876 -0.191151 -0.115115 0.029715 -0.076623 14 C -0.006202 -0.188208 0.166862 0.072020 -0.077520 -0.131891 15 C 0.003655 0.032923 -0.047141 0.387372 0.504174 0.466386 16 C -0.012457 0.096267 -0.019844 -0.042665 0.040156 -0.012877 17 C 0.000066 0.037247 0.096198 -0.025560 0.045972 0.007850 18 C -0.000875 -0.109367 -0.055236 0.054862 -0.115567 0.019979 19 C 0.000000 0.000071 0.001532 -0.000487 0.000147 -0.000024 20 C -0.000039 -0.008150 0.016478 0.010126 -0.002984 0.000477 21 C -0.000022 -0.005248 0.017965 0.005865 -0.003468 0.001140 22 C -0.000001 -0.001410 0.005422 0.001440 0.000324 -0.000102 23 C 0.000001 0.000401 0.002072 0.001303 -0.000501 -0.000208 24 C 0.000023 0.000987 0.000488 -0.009781 0.001961 -0.000302 25 C 0.000085 0.002573 -0.035868 0.006292 -0.004731 -0.002783 26 C 0.002309 0.057363 -0.144098 -0.061545 0.043230 0.035637 27 C 0.088287 -0.007607 -0.004507 0.030257 0.000780 0.008075 28 C 0.103017 -0.017614 0.025062 0.003539 0.009217 -0.031986 29 C -0.213533 0.034573 -0.016475 0.004236 -0.001414 0.002988 30 C 0.802832 -0.075456 0.022024 -0.011789 -0.003777 0.049166 31 C -0.488555 0.273295 -0.119712 -0.022943 -0.028861 0.059470 32 H 0.000007 -0.000121 -0.000669 -0.000075 0.000022 0.000015 33 H 0.000451 -0.020356 0.003914 0.000305 -0.000372 -0.001367 34 H -0.001086 0.004405 -0.002207 0.026242 -0.014423 -0.008266 35 H -0.001531 -0.036251 0.031987 0.018285 -0.045131 -0.006320 36 H -0.000001 0.000630 0.001605 0.000189 0.000025 0.000414 37 H -0.000000 0.000026 -0.001575 0.000138 -0.000227 -0.000043 38 H 0.000000 -0.000017 0.000105 -0.000039 0.000025 0.000002 39 H -0.000000 -0.000012 0.000029 0.000426 -0.000120 -0.000010 40 H 0.000014 -0.000356 -0.003487 -0.008629 0.004209 0.000631 41 H 0.003918 0.002637 -0.002378 -0.007059 0.001742 0.003282 42 H -0.020522 0.000174 -0.000216 -0.000058 0.000178 -0.000629 43 H 0.498035 -0.001596 0.000544 -0.000126 0.000276 -0.000384 44 H -0.001596 0.569227 -0.073248 -0.002350 0.003979 0.000825 45 H 0.000544 -0.073248 0.593664 0.002458 -0.004676 0.000182 46 H -0.000126 -0.002350 0.002458 0.499008 -0.034696 -0.027852 47 H 0.000276 0.003979 -0.004676 -0.034696 0.558770 -0.024042 48 H -0.000384 0.000825 0.000182 -0.027852 -0.024042 0.542915 Mulliken charges: 1 1 S -0.337693 2 F -0.120769 3 F -0.178582 4 O -0.032709 5 N 0.209688 6 N -0.041613 7 N -0.190523 8 N 0.434853 9 N -0.233328 10 C -0.037549 11 C -0.152388 12 C -1.237017 13 C 0.382618 14 C -0.067186 15 C -0.799309 16 C 0.310613 17 C 0.009385 18 C -0.566010 19 C -1.823826 20 C 0.917265 21 C -0.393034 22 C -0.673171 23 C 2.214218 24 C -0.756372 25 C -0.008581 26 C 0.952705 27 C -0.074858 28 C -0.541588 29 C 0.130288 30 C -0.256800 31 C -0.940899 32 H 0.200782 33 H 0.226152 34 H 0.376316 35 H 0.261948 36 H 0.328783 37 H 0.131951 38 H 0.227494 39 H 0.240482 40 H 0.118014 41 H 0.233325 42 H 0.241364 43 H 0.243974 44 H 0.226863 45 H 0.308873 46 H 0.208127 47 H 0.169307 48 H 0.158416 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.337693 2 F -0.120769 3 F -0.178582 4 O 0.343607 5 N 0.209688 6 N -0.041613 7 N -0.190523 8 N 0.434853 9 N -0.233328 10 C 0.163233 11 C 0.073764 12 C -0.701281 13 C 0.382618 14 C 0.194762 15 C -0.263459 16 C 0.310613 17 C 0.338169 18 C -0.566010 19 C -1.823826 20 C 0.917265 21 C -0.261083 22 C -0.445678 23 C 2.214218 24 C -0.515890 25 C 0.109433 26 C 0.952705 27 C 0.158467 28 C -0.541588 29 C 0.371652 30 C -0.012826 31 C -0.940899 APT charges: 1 1 S -0.151655 2 F -0.677719 3 F -0.713414 4 O -0.900809 5 N -0.346137 6 N -0.318119 7 N -0.633167 8 N -0.729299 9 N -0.643305 10 C 0.294532 11 C 0.390793 12 C 0.305554 13 C 0.640823 14 C 0.015605 15 C -0.003687 16 C 0.460676 17 C -0.055727 18 C 0.131321 19 C 0.543099 20 C 0.366020 21 C -0.219149 22 C 0.070148 23 C -0.153946 24 C 0.091057 25 C -0.231155 26 C -0.037840 27 C -0.152689 28 C 0.726014 29 C -0.104998 30 C -0.062625 31 C 0.574914 32 H 0.081829 33 H 0.111397 34 H 0.527238 35 H 0.019359 36 H 0.124860 37 H 0.064915 38 H 0.069711 39 H 0.070288 40 H 0.093788 41 H 0.146417 42 H 0.094741 43 H 0.089330 44 H 0.023783 45 H 0.011663 46 H 0.016968 47 H -0.007759 48 H -0.013642 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.151655 2 F -0.677719 3 F -0.713414 4 O -0.373571 5 N -0.346137 6 N -0.318119 7 N -0.633167 8 N -0.729299 9 N -0.643305 10 C 0.376361 11 C 0.502189 12 C 0.341000 13 C 0.640823 14 C 0.034964 15 C -0.008121 16 C 0.460676 17 C 0.069133 18 C 0.131321 19 C 0.543099 20 C 0.366020 21 C -0.154235 22 C 0.139858 23 C -0.153946 24 C 0.161345 25 C -0.137367 26 C -0.037840 27 C -0.006272 28 C 0.726014 29 C -0.010256 30 C 0.026705 31 C 0.574914 Electronic spatial extent (au): = 100265.7720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5252 Y= 0.8152 Z= -3.0488 Tot= 11.9494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.2557 YY= -201.4180 ZZ= -236.3354 XY= -92.9169 XZ= -85.5990 YZ= -3.1687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4140 YY= 13.2517 ZZ= -21.6658 XY= -92.9169 XZ= -85.5990 YZ= -3.1687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -307.2507 YYY= -5276.1408 ZZZ= -3969.5767 XYY= -968.4199 XXY= -1717.0066 XXZ= -1231.0044 XZZ= -971.5005 YZZ= -1546.3537 YYZ= -1203.6991 XYZ= -517.7061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4159.3779 YYYY= -97433.2685 ZZZZ= -60095.6103 XXXY= -2211.0092 XXXZ= -2815.1617 YYYX= -11436.1060 YYYZ= -27641.4574 ZZZX= -12173.9540 ZZZY= -23878.7554 XXYY= -16553.8047 XXZZ= -11063.5417 YYZZ= -21846.6140 XXYZ= -8489.1414 YYXZ= -4619.6720 ZZXY= -5077.7176 N-N= 3.100944376621D+03 E-N=-1.040969101279D+04 KE= 1.789687339291D+03 Exact polarizability: 439.278 -64.391 322.447 46.185 -90.081 470.475 Approx polarizability: 563.681 -97.539 379.602 36.926 -92.071 540.450 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 --- -4.5396 -1.3046 0.0016 0.0018 0.0019 4.1430 Low frequencies --- 13.6861 17.0924 25.0251 Diagonal vibrational polarizability: 95.7350434 91.5518668 104.8456803 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 -- 13.5947 16.9949 24.9462 Red. masses -- 8.9687 3.7230 7.1092 Frc consts -- 0.0010 0.0006 0.0026 IR Inten -- 0.2958 0.1080 0.3071 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.07 0.00 -0.01 -0.01 -0.02 0.06 0.04 2 9 0.01 0.08 0.06 -0.01 -0.01 -0.00 -0.02 -0.02 -0.11 3 9 -0.07 0.05 -0.05 0.01 0.04 0.00 0.06 -0.12 0.06 4 8 -0.04 -0.07 -0.06 0.00 -0.00 -0.01 -0.04 0.06 0.06 5 7 0.07 -0.12 0.06 -0.01 -0.01 0.02 -0.05 0.02 0.05 6 7 0.04 -0.20 0.08 -0.03 -0.01 0.03 -0.20 0.07 0.23 7 7 0.16 -0.20 0.12 -0.01 -0.01 0.04 0.09 -0.10 0.13 8 7 -0.03 -0.01 -0.04 0.00 -0.02 -0.02 -0.04 0.04 -0.01 9 7 0.09 0.28 0.05 -0.00 0.01 0.00 0.11 0.00 -0.16 10 6 0.10 -0.24 0.11 -0.02 -0.01 0.04 -0.10 -0.01 0.26 11 6 0.14 -0.12 0.09 -0.01 -0.01 0.02 0.12 -0.09 -0.00 12 6 0.03 -0.06 0.02 -0.01 -0.01 0.00 -0.09 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.05 0.04 0.00 14 6 -0.04 -0.01 -0.04 0.00 -0.02 -0.01 -0.05 0.04 0.00 15 6 -0.07 0.02 -0.07 0.01 -0.01 -0.02 -0.05 0.03 0.01 16 6 -0.04 -0.04 -0.05 -0.00 -0.02 -0.02 -0.04 0.05 0.01 17 6 -0.06 -0.10 -0.06 0.01 -0.00 -0.01 -0.00 0.06 0.02 18 6 -0.04 -0.04 -0.05 0.01 -0.00 -0.01 -0.01 0.04 -0.00 19 6 0.06 0.22 0.03 -0.00 0.01 0.00 0.08 0.01 -0.13 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.01 0.03 -0.03 21 6 -0.03 0.02 -0.03 0.11 0.22 0.03 0.04 -0.01 -0.03 22 6 -0.00 0.09 -0.01 0.11 0.22 0.03 0.06 -0.01 -0.06 23 6 0.03 0.15 0.01 0.00 0.01 -0.00 0.06 0.01 -0.09 24 6 0.04 0.14 0.01 -0.10 -0.20 -0.04 0.03 0.04 -0.10 25 6 0.01 0.07 -0.01 -0.09 -0.20 -0.04 0.00 0.05 -0.07 26 6 -0.03 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.03 0.01 0.01 -0.00 0.01 -0.04 0.03 28 6 -0.05 0.06 -0.02 0.01 0.02 0.00 0.04 -0.09 0.02 29 6 -0.03 0.11 0.02 0.01 0.02 0.00 0.06 -0.12 -0.03 30 6 -0.01 0.12 0.05 0.00 0.01 0.00 0.04 -0.09 -0.08 31 6 -0.01 0.07 0.03 -0.00 -0.00 -0.00 0.01 -0.04 -0.06 32 1 0.10 -0.31 0.13 -0.03 -0.01 0.05 -0.18 0.01 0.39 33 1 0.18 -0.07 0.08 0.00 -0.01 0.01 0.26 -0.15 -0.14 34 1 -0.03 -0.06 -0.05 0.00 -0.01 -0.01 -0.07 0.06 0.05 35 1 -0.03 0.02 -0.02 -0.00 -0.02 -0.02 -0.05 0.04 0.00 36 1 -0.06 -0.13 -0.07 0.01 -0.01 -0.01 0.01 0.07 0.03 37 1 -0.05 -0.02 -0.05 0.20 0.41 0.05 0.04 -0.03 -0.00 38 1 -0.01 0.09 -0.01 0.19 0.39 0.06 0.08 -0.04 -0.06 39 1 0.07 0.19 0.02 -0.18 -0.37 -0.06 0.02 0.06 -0.13 40 1 0.02 0.07 -0.01 -0.17 -0.37 -0.07 -0.02 0.07 -0.07 41 1 -0.06 -0.03 -0.06 0.01 0.02 -0.00 -0.00 -0.02 0.08 42 1 -0.03 0.15 0.03 0.01 0.03 0.01 0.08 -0.17 -0.04 43 1 0.00 0.16 0.08 -0.00 0.01 0.00 0.05 -0.11 -0.12 44 1 0.06 -0.01 0.03 -0.01 -0.01 -0.00 -0.04 0.09 -0.13 45 1 -0.00 -0.09 0.01 -0.02 -0.02 -0.00 -0.19 0.10 -0.04 46 1 -0.09 -0.01 -0.09 0.02 -0.01 -0.01 -0.04 0.04 0.01 47 1 -0.09 0.04 -0.08 0.01 -0.02 -0.02 -0.04 0.03 0.03 48 1 -0.07 0.05 -0.06 0.02 -0.01 -0.02 -0.06 0.03 0.01 4 5 6 A A A Frequencies -- 32.7887 34.0088 45.9261 Red. masses -- 7.2929 11.1461 7.5378 Frc consts -- 0.0046 0.0076 0.0094 IR Inten -- 2.3027 0.7776 0.7456 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.05 0.03 -0.01 0.10 0.08 0.07 0.23 0.03 2 9 0.08 0.08 -0.00 -0.15 -0.24 -0.10 0.03 -0.02 0.02 3 9 0.10 -0.13 0.13 0.23 0.37 0.17 -0.01 -0.01 -0.05 4 8 -0.07 -0.06 0.07 -0.07 -0.06 -0.01 0.01 -0.10 -0.05 5 7 -0.01 0.02 -0.01 -0.01 -0.07 -0.06 -0.04 -0.09 0.05 6 7 0.10 -0.04 -0.14 0.00 -0.09 -0.08 0.02 -0.17 -0.03 7 7 -0.10 0.11 -0.05 0.06 -0.17 -0.15 -0.16 0.10 0.22 8 7 -0.08 0.00 0.01 -0.05 -0.02 0.02 -0.04 -0.11 -0.06 9 7 0.15 0.12 -0.13 0.04 -0.01 -0.06 0.04 0.07 -0.04 10 6 0.04 0.01 -0.16 0.04 -0.15 -0.13 -0.05 -0.06 0.07 11 6 -0.13 0.10 0.04 0.03 -0.12 -0.11 -0.15 0.08 0.20 12 6 0.01 -0.00 0.05 -0.03 -0.03 -0.04 -0.01 -0.13 0.01 13 6 -0.03 -0.01 0.05 -0.06 -0.05 -0.01 0.01 -0.09 -0.04 14 6 -0.07 0.06 0.04 -0.07 -0.03 0.02 0.01 -0.10 -0.06 15 6 -0.14 0.08 0.00 -0.09 -0.04 0.04 0.06 -0.13 -0.03 16 6 -0.08 0.01 0.03 -0.05 0.00 0.03 -0.01 -0.04 -0.05 17 6 -0.08 -0.08 0.00 0.00 0.10 0.08 0.05 0.24 0.04 18 6 -0.08 -0.05 -0.00 -0.02 0.04 0.04 -0.01 0.04 -0.01 19 6 0.10 0.08 -0.10 0.03 -0.00 -0.04 0.02 0.05 -0.03 20 6 -0.05 -0.04 -0.03 -0.01 0.02 0.02 -0.02 0.01 -0.02 21 6 0.00 -0.02 -0.02 0.00 -0.01 0.02 -0.02 -0.02 -0.02 22 6 0.05 0.01 -0.04 0.01 -0.02 0.00 -0.01 -0.01 -0.03 23 6 0.04 0.03 -0.08 0.01 0.00 -0.01 0.00 0.02 -0.03 24 6 -0.02 -0.00 -0.09 0.00 0.03 -0.01 -0.00 0.03 -0.03 25 6 -0.07 -0.04 -0.07 -0.01 0.04 0.00 -0.01 0.03 -0.02 26 6 0.03 -0.02 0.06 -0.04 -0.04 -0.01 0.02 -0.05 -0.02 27 6 0.03 -0.07 0.09 0.06 0.11 0.06 0.01 -0.04 -0.04 28 6 0.09 -0.07 0.10 0.12 0.20 0.09 0.01 -0.01 -0.03 29 6 0.15 -0.03 0.06 0.09 0.12 0.06 0.01 0.02 -0.00 30 6 0.14 0.02 0.03 -0.01 -0.04 -0.01 0.02 0.02 0.01 31 6 0.08 0.03 0.03 -0.07 -0.11 -0.04 0.02 -0.01 0.00 32 1 0.10 -0.01 -0.26 0.06 -0.18 -0.16 -0.03 -0.09 0.04 33 1 -0.23 0.17 0.15 0.03 -0.11 -0.11 -0.21 0.18 0.30 34 1 -0.10 -0.05 0.07 -0.07 -0.05 -0.00 0.01 -0.12 -0.07 35 1 -0.04 0.11 0.06 -0.06 -0.03 0.02 0.01 -0.12 -0.10 36 1 -0.08 -0.12 -0.00 0.03 0.16 0.10 0.08 0.39 0.09 37 1 0.02 -0.02 0.01 -0.00 -0.03 0.04 -0.03 -0.06 -0.01 38 1 0.10 0.03 -0.03 0.02 -0.04 0.00 -0.01 -0.03 -0.03 39 1 -0.03 0.00 -0.12 -0.00 0.05 -0.03 0.01 0.06 -0.03 40 1 -0.11 -0.06 -0.08 -0.02 0.06 0.01 -0.01 0.04 -0.02 41 1 -0.01 -0.10 0.12 0.09 0.17 0.09 0.00 -0.07 -0.06 42 1 0.19 -0.04 0.07 0.14 0.19 0.08 0.01 0.05 0.00 43 1 0.18 0.06 0.01 -0.04 -0.10 -0.05 0.03 0.05 0.03 44 1 -0.00 -0.01 0.08 -0.01 -0.01 -0.05 -0.02 -0.13 0.04 45 1 0.05 -0.00 0.06 -0.04 0.00 -0.03 -0.01 -0.17 -0.00 46 1 -0.17 0.04 -0.03 -0.10 -0.06 0.05 0.05 -0.12 0.03 47 1 -0.16 0.12 0.00 -0.10 -0.02 0.05 0.05 -0.12 -0.06 48 1 -0.15 0.11 0.01 -0.08 -0.06 0.04 0.11 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.4207 66.3398 77.4789 Red. masses -- 8.1877 5.8599 5.9590 Frc consts -- 0.0165 0.0152 0.0211 IR Inten -- 2.4744 0.4428 0.5217 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.14 0.03 -0.02 -0.03 -0.01 0.07 0.01 0.09 2 9 0.03 0.03 0.07 0.08 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.03 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.06 0.19 0.09 -0.11 0.08 0.05 -0.06 -0.03 -0.02 7 7 0.03 -0.05 -0.16 -0.07 -0.08 -0.13 -0.03 0.01 0.04 8 7 -0.04 -0.15 -0.04 -0.01 -0.01 0.00 0.04 -0.05 -0.05 9 7 0.13 0.31 0.09 -0.04 -0.15 -0.07 -0.09 0.01 0.24 10 6 -0.04 0.14 -0.00 -0.11 0.06 -0.01 -0.05 -0.02 0.03 11 6 0.06 -0.13 -0.17 -0.04 -0.15 -0.14 -0.03 0.03 0.00 12 6 0.03 -0.01 0.02 -0.03 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.02 -0.01 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.02 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.02 -0.11 -0.01 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.01 0.02 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.12 -0.03 0.01 0.06 0.02 0.09 -0.06 -0.04 19 6 0.05 0.12 0.04 -0.01 -0.05 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.19 -0.04 0.03 0.09 0.03 0.10 -0.06 -0.04 21 6 -0.09 -0.17 -0.04 0.04 0.08 0.03 0.06 -0.04 -0.04 22 6 -0.06 -0.11 -0.02 0.03 0.05 0.01 0.02 -0.03 0.00 23 6 -0.03 -0.06 -0.00 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.09 0.00 0.09 -0.06 0.06 25 6 -0.09 -0.20 -0.03 0.04 0.11 0.02 0.12 -0.07 0.01 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.01 -0.00 -0.03 -0.09 -0.02 -0.04 -0.04 -0.03 28 6 -0.01 0.02 0.01 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.05 0.03 0.10 0.16 0.08 0.09 0.07 -0.02 30 6 0.01 0.05 0.05 0.12 0.19 0.09 0.08 0.10 -0.06 31 6 0.02 0.03 0.05 0.06 0.08 0.05 0.00 0.05 -0.07 32 1 -0.09 0.25 0.05 -0.14 0.15 0.03 -0.06 -0.04 0.05 33 1 0.12 -0.27 -0.29 0.00 -0.26 -0.22 -0.01 0.06 0.00 34 1 0.01 -0.06 -0.02 -0.02 -0.08 -0.01 -0.09 -0.03 -0.06 35 1 0.03 -0.02 -0.01 -0.02 -0.10 -0.06 -0.08 0.11 0.12 36 1 -0.01 0.09 0.01 0.03 0.10 0.04 0.16 -0.04 0.05 37 1 -0.10 -0.19 -0.04 0.04 0.07 0.04 0.04 -0.03 -0.07 38 1 -0.05 -0.07 -0.01 0.03 0.03 0.01 -0.02 -0.01 -0.00 39 1 -0.05 -0.12 -0.00 0.03 0.09 -0.00 0.10 -0.06 0.10 40 1 -0.10 -0.24 -0.04 0.04 0.13 0.02 0.16 -0.08 0.02 41 1 -0.00 -0.02 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.01 0.07 0.04 0.15 0.25 0.11 0.15 0.11 -0.01 43 1 0.01 0.08 0.08 0.19 0.31 0.13 0.12 0.15 -0.07 44 1 -0.00 -0.04 0.06 -0.07 -0.12 0.05 -0.04 0.04 -0.10 45 1 0.08 -0.02 0.03 0.03 -0.11 0.01 -0.09 0.03 -0.07 46 1 0.04 -0.01 0.00 0.01 -0.11 0.03 -0.25 0.06 -0.19 47 1 0.04 -0.02 -0.02 0.01 -0.10 -0.03 -0.25 0.13 0.02 48 1 0.06 -0.01 -0.00 0.06 -0.12 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 87.4689 107.0112 142.2851 Red. masses -- 5.2867 5.8711 5.9754 Frc consts -- 0.0238 0.0396 0.0713 IR Inten -- 0.0202 0.1708 4.6367 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 -0.00 -0.05 2 9 0.01 -0.10 0.03 -0.01 -0.01 -0.10 0.05 0.10 -0.01 3 9 0.01 0.08 -0.06 -0.01 -0.00 -0.09 0.03 0.04 -0.02 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.05 0.01 0.01 -0.03 5 7 0.14 -0.07 -0.04 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.10 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.16 0.09 0.03 0.06 0.09 -0.03 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.04 -0.09 0.01 9 7 -0.00 -0.02 -0.03 0.17 0.06 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.02 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.02 -0.02 0.04 0.08 -0.00 -0.05 -0.03 0.01 12 6 0.15 -0.09 -0.01 -0.01 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.01 -0.07 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.07 -0.01 0.05 -0.11 0.17 -0.13 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.01 -0.02 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.10 -0.04 -0.00 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.01 0.14 23 6 -0.00 0.02 -0.00 -0.04 -0.08 0.05 -0.06 0.00 0.16 24 6 -0.01 0.03 -0.00 -0.08 -0.08 0.04 -0.05 -0.01 0.16 25 6 -0.01 0.03 0.00 -0.08 -0.05 0.07 -0.03 -0.01 0.14 26 6 0.03 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.03 -0.03 -0.05 -0.04 -0.07 -0.10 0.03 0.05 -0.01 28 6 0.00 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.03 -0.00 -0.01 0.08 0.15 -0.03 -0.03 -0.07 -0.06 30 6 -0.03 -0.05 0.01 0.08 0.14 -0.04 -0.02 -0.05 -0.05 31 6 0.00 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.37 0.22 -0.04 -0.05 0.10 -0.01 -0.05 -0.05 33 1 0.10 -0.13 -0.09 0.07 0.13 -0.00 -0.06 -0.03 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.01 0.04 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 0.00 0.02 0.07 0.11 36 1 -0.03 -0.04 -0.00 -0.09 -0.11 0.00 -0.00 0.11 -0.01 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 -0.07 0.01 0.09 38 1 0.00 0.02 0.01 -0.01 -0.09 0.08 -0.10 0.03 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.05 -0.01 0.18 40 1 -0.02 0.03 0.00 -0.10 -0.04 0.07 -0.01 -0.03 0.14 41 1 0.04 -0.02 -0.07 -0.07 -0.12 -0.13 0.04 0.07 -0.01 42 1 -0.04 0.03 -0.01 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.05 -0.06 0.03 0.12 0.22 -0.01 -0.04 -0.08 -0.07 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.04 45 1 0.22 -0.11 -0.01 -0.09 0.10 -0.13 -0.02 -0.06 0.01 46 1 -0.29 -0.04 -0.07 0.05 -0.08 0.25 -0.10 0.11 -0.40 47 1 -0.28 0.17 0.02 0.05 -0.10 0.20 -0.09 0.10 -0.11 48 1 -0.24 0.10 0.00 0.07 -0.21 0.13 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.8101 156.9639 169.6028 Red. masses -- 8.2750 7.9184 7.3017 Frc consts -- 0.1080 0.1149 0.1237 IR Inten -- 8.6220 2.3487 1.9103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.03 0.02 -0.07 -0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.04 -0.04 -0.19 0.04 -0.20 0.08 -0.19 3 9 0.13 0.19 0.05 -0.06 -0.10 -0.04 -0.01 -0.14 0.21 4 8 -0.02 -0.07 -0.08 0.03 -0.01 0.03 -0.06 -0.05 -0.14 5 7 -0.03 -0.06 0.01 -0.06 0.01 0.08 0.14 -0.09 0.01 6 7 -0.02 -0.02 0.02 -0.03 0.00 0.04 0.15 0.03 0.03 7 7 -0.06 -0.04 -0.01 -0.04 -0.06 -0.04 -0.01 0.06 0.01 8 7 0.03 0.16 0.05 0.10 0.20 0.03 0.02 -0.01 -0.03 9 7 -0.00 0.13 0.11 0.06 0.22 0.06 0.07 0.03 -0.04 10 6 -0.05 -0.01 0.00 -0.02 -0.04 -0.03 0.06 0.12 0.02 11 6 -0.05 -0.07 -0.01 -0.07 -0.04 0.03 0.05 -0.07 0.00 12 6 -0.00 -0.08 0.03 -0.02 -0.03 0.06 0.10 -0.07 0.11 13 6 -0.02 -0.03 -0.03 0.03 -0.01 0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.00 0.01 0.03 -0.02 -0.02 -0.04 -0.03 15 6 -0.01 -0.10 0.11 -0.11 0.10 -0.11 0.15 -0.05 -0.04 16 6 -0.02 0.06 0.03 0.04 0.02 -0.03 -0.01 -0.05 -0.04 17 6 0.03 0.04 0.04 0.09 0.17 0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 0.11 0.25 0.04 0.04 0.05 -0.01 19 6 -0.01 -0.04 -0.01 -0.04 -0.06 -0.03 -0.01 -0.02 0.02 20 6 0.04 0.06 0.00 0.07 0.15 0.01 0.03 0.04 0.01 21 6 0.03 -0.01 -0.01 0.02 0.03 -0.01 -0.01 0.02 0.00 22 6 -0.01 -0.10 -0.04 -0.07 -0.15 -0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.06 -0.10 -0.20 -0.07 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.06 -0.08 -0.14 -0.06 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 0.01 0.04 -0.02 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 0.06 0.01 0.04 -0.14 0.11 0.02 27 6 -0.00 0.02 -0.02 0.05 0.01 0.03 -0.12 0.08 0.09 28 6 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.03 0.00 0.08 29 6 -0.10 -0.20 -0.11 0.03 0.07 0.07 0.03 0.01 0.00 30 6 -0.08 -0.16 -0.10 0.03 0.04 0.08 -0.01 0.05 -0.07 31 6 0.02 0.04 -0.03 0.02 -0.03 0.05 -0.12 0.09 -0.06 32 1 -0.05 0.03 -0.00 0.01 -0.05 -0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 -0.09 -0.04 0.04 0.02 -0.15 -0.01 34 1 0.01 -0.01 -0.04 0.03 0.03 0.06 -0.01 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 0.04 0.08 0.04 -0.06 -0.11 -0.06 36 1 0.03 -0.01 0.03 0.09 0.16 0.01 0.06 0.10 0.02 37 1 0.05 0.01 0.01 0.04 0.07 0.01 -0.00 0.03 -0.01 38 1 -0.01 -0.14 -0.04 -0.09 -0.22 -0.06 -0.07 -0.03 0.01 39 1 -0.04 -0.11 -0.07 -0.11 -0.19 -0.08 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 0.02 0.10 -0.01 0.04 0.01 0.03 41 1 0.03 0.07 0.00 0.05 0.00 0.01 -0.16 0.08 0.14 42 1 -0.14 -0.30 -0.14 0.03 0.09 0.07 0.09 -0.02 -0.00 43 1 -0.10 -0.21 -0.13 0.03 0.05 0.09 0.03 0.04 -0.14 44 1 -0.03 -0.09 0.09 -0.05 -0.06 0.06 0.09 -0.01 0.27 45 1 0.05 -0.13 0.01 -0.02 -0.06 0.05 0.24 -0.14 0.10 46 1 -0.07 -0.14 0.26 -0.10 0.07 -0.26 0.20 0.04 0.01 47 1 -0.07 -0.02 0.06 -0.10 0.11 -0.07 0.19 -0.14 -0.09 48 1 0.13 -0.20 0.07 -0.21 0.19 -0.08 0.18 -0.05 -0.04 16 17 18 A A A Frequencies -- 185.1621 203.2984 217.2772 Red. masses -- 4.8951 2.8683 1.5021 Frc consts -- 0.0989 0.0698 0.0418 IR Inten -- 1.2689 6.0356 0.5137 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.05 -0.13 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.07 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.18 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.00 -0.02 7 7 -0.07 -0.10 -0.08 -0.00 0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.07 -0.01 0.13 0.01 -0.00 0.04 10 6 0.01 -0.02 -0.05 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.10 0.15 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.04 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.07 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.06 0.07 0.05 -0.00 0.06 0.03 18 6 -0.03 -0.04 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.08 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.02 -0.04 0.00 -0.05 -0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.04 0.10 0.02 -0.01 0.04 22 6 0.03 0.02 0.01 0.11 -0.04 0.02 0.03 -0.02 0.02 23 6 0.04 0.04 0.00 0.10 -0.01 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.06 0.09 -0.02 0.00 0.01 -0.02 0.01 0.02 0.00 27 6 0.07 0.13 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.03 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 0.00 -0.15 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.00 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.13 0.06 0.01 0.11 0.05 37 1 -0.00 -0.03 0.01 0.05 -0.09 0.17 0.03 -0.02 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 -0.00 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.04 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.14 0.27 0.01 -0.01 0.03 0.00 0.03 -0.04 45 1 0.10 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.28 0.28 -0.45 -0.29 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.28 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.54 0.02 -0.06 19 20 21 A A A Frequencies -- 225.2107 251.3536 272.8576 Red. masses -- 5.5431 6.1688 7.5382 Frc consts -- 0.1656 0.2296 0.3307 IR Inten -- 2.7699 0.2109 0.9306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.16 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.04 -0.14 -0.12 -0.01 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.04 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.12 -0.04 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.06 0.02 -0.05 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.02 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.10 -0.08 15 6 0.15 0.01 -0.05 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.03 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.06 -0.00 0.10 -0.03 -0.03 -0.04 -0.09 0.00 -0.13 18 6 0.03 -0.00 -0.03 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.07 -0.03 0.04 0.05 -0.00 0.03 0.14 -0.07 0.16 20 6 0.07 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.02 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.08 0.00 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.08 -0.05 0.05 0.05 0.01 0.03 0.13 -0.05 0.13 24 6 0.00 -0.04 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.02 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.03 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.07 -0.03 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.06 0.07 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.01 31 6 0.07 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.10 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.08 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.05 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 0.01 0.16 -0.06 -0.08 -0.07 -0.13 -0.07 -0.17 37 1 0.01 0.11 -0.12 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.15 0.02 -0.02 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.12 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.16 0.01 0.01 -0.00 -0.05 0.02 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.17 -0.10 -0.21 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.09 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.01 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.28 -0.18 0.11 0.09 -0.06 0.18 0.16 0.06 47 1 0.35 -0.29 0.04 0.10 -0.14 0.15 0.17 0.00 -0.21 48 1 -0.07 0.04 -0.04 -0.15 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9474 284.0659 290.3274 Red. masses -- 5.5095 6.8507 4.6955 Frc consts -- 0.2580 0.3257 0.2332 IR Inten -- 0.1849 1.2182 5.0006 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 -0.00 -0.11 -0.01 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.01 0.01 -0.01 0.03 0.00 0.03 -0.05 3 9 0.01 0.03 -0.01 0.00 -0.03 0.02 -0.03 0.02 -0.08 4 8 0.04 0.10 0.06 -0.08 -0.19 -0.14 -0.01 0.15 0.20 5 7 0.05 -0.16 -0.05 -0.08 0.23 0.07 0.07 -0.08 0.03 6 7 0.03 -0.10 -0.03 -0.06 0.13 0.04 0.11 -0.01 0.02 7 7 -0.11 -0.00 0.02 0.14 -0.00 -0.03 -0.03 0.02 -0.01 8 7 0.06 0.17 0.06 0.03 0.03 0.00 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.09 -0.05 0.04 -0.06 0.03 10 6 -0.06 0.02 0.02 0.07 -0.03 -0.03 0.04 0.06 -0.00 11 6 -0.04 -0.13 -0.03 0.04 0.18 0.04 0.00 -0.07 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.04 0.03 13 6 -0.00 0.02 0.02 -0.00 -0.03 -0.03 -0.04 0.02 0.03 14 6 0.01 0.03 0.01 -0.03 -0.04 -0.01 -0.04 -0.04 -0.03 15 6 0.10 0.14 -0.12 -0.03 -0.10 0.04 -0.17 -0.16 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.02 -0.05 17 6 0.08 0.09 0.08 0.11 0.22 0.09 0.02 0.16 -0.02 18 6 0.06 0.10 0.03 0.06 0.10 0.02 0.01 0.05 -0.03 19 6 0.02 0.16 0.01 0.04 0.15 0.02 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.03 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -0.14 -0.04 0.01 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.17 0.02 0.05 0.16 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.06 -0.14 -0.04 0.02 -0.06 0.01 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 31 6 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.17 -0.07 0.04 0.13 -0.02 33 1 -0.05 -0.19 -0.04 0.07 0.27 0.05 -0.04 -0.12 0.03 34 1 0.05 0.13 0.08 -0.04 -0.12 -0.10 -0.11 0.07 0.14 35 1 0.02 0.04 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.04 0.08 0.14 0.30 0.12 0.03 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.14 -0.24 -0.07 -0.01 -0.09 -0.04 38 1 -0.04 0.04 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.00 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.09 -0.23 -0.06 -0.10 -0.22 -0.05 0.04 -0.10 0.01 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.08 0.02 0.06 0.14 0.02 45 1 -0.03 -0.02 -0.01 0.06 0.01 0.01 -0.08 0.05 0.03 46 1 0.04 0.08 -0.05 0.01 -0.04 0.02 -0.14 -0.13 0.08 47 1 0.03 0.15 -0.38 0.01 -0.12 0.15 -0.12 -0.14 0.42 48 1 0.32 0.28 -0.08 -0.13 -0.16 0.02 -0.39 -0.34 0.08 25 26 27 A A A Frequencies -- 314.0611 338.5635 376.9031 Red. masses -- 7.3568 8.6622 4.1809 Frc consts -- 0.4275 0.5850 0.3499 IR Inten -- 5.2896 5.6064 4.6781 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.13 0.18 -0.20 0.28 -0.01 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.30 0.23 -0.23 -0.23 0.15 -0.16 -0.02 0.00 -0.05 5 7 -0.02 0.01 -0.02 0.06 -0.07 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.01 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.01 -0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.04 -0.02 0.01 -0.02 0.03 0.06 0.15 0.20 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.03 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.01 -0.06 -0.02 -0.02 0.00 20 6 0.02 -0.00 -0.06 -0.04 0.00 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 -0.00 0.08 0.01 0.01 -0.02 22 6 0.01 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 0.02 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.01 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.02 -0.06 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.10 0.04 0.05 0.01 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.06 0.15 -0.06 -0.10 -0.06 0.08 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.19 -0.23 -0.12 0.20 -0.11 0.01 -0.03 -0.06 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.06 0.00 0.17 0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 0.05 0.29 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.00 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.04 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 0.05 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.02 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.08 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.14 0.05 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.36 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.33 -0.15 0.10 46 1 -0.08 -0.07 -0.15 0.01 0.02 0.18 0.10 0.23 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.05 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.17 28 29 30 A A A Frequencies -- 387.2179 394.2848 403.5698 Red. masses -- 4.2840 2.7638 6.6190 Frc consts -- 0.3784 0.2531 0.6352 IR Inten -- 3.8980 3.6254 10.2390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.10 0.03 0.04 0.04 0.02 0.10 -0.05 0.02 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.11 0.23 4 8 0.02 -0.07 -0.04 -0.03 0.08 0.01 -0.00 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.08 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.03 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.01 0.06 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.12 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.03 0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 24 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.02 -0.01 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.11 -0.17 28 6 0.06 0.13 0.03 0.07 0.05 0.04 -0.12 0.14 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.09 0.15 -0.24 30 6 -0.09 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.17 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.01 0.04 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.03 -0.07 -0.04 0.00 0.09 0.02 -0.27 -0.15 0.21 35 1 0.06 0.14 0.09 -0.06 -0.04 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.00 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.02 0.03 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.02 0.00 -0.03 -0.02 -0.01 39 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.03 0.01 0.02 40 1 0.06 0.02 -0.00 -0.03 -0.01 0.00 0.02 -0.04 -0.01 41 1 0.02 0.03 -0.02 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 0.12 0.29 0.09 0.17 0.19 0.09 -0.15 0.20 -0.23 43 1 -0.13 -0.21 -0.05 -0.06 -0.17 -0.09 -0.15 0.03 0.01 44 1 0.11 0.09 -0.41 -0.14 -0.13 0.56 -0.06 -0.15 0.21 45 1 -0.34 0.18 -0.11 0.47 -0.28 0.13 0.24 -0.15 0.05 46 1 0.08 0.16 0.14 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.08 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.09 0.02 -0.01 -0.02 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.1012 438.1219 463.7075 Red. masses -- 2.9147 5.5324 12.8072 Frc consts -- 0.2846 0.6257 1.6225 IR Inten -- 0.0841 2.6931 1.4688 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.03 -0.07 0.00 -0.02 0.01 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.01 -0.00 0.01 -0.03 0.40 -0.16 -0.20 4 8 0.00 0.00 0.01 -0.05 0.02 -0.04 -0.02 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 0.00 0.04 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.01 0.02 0.00 10 6 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 -0.00 -0.00 -0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.06 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.11 -0.02 0.16 -0.00 -0.02 0.00 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.06 -0.03 -0.05 -0.02 20 6 0.00 0.00 0.00 0.06 -0.14 -0.11 -0.02 -0.06 -0.00 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.01 22 6 0.09 0.18 0.03 -0.00 0.09 -0.06 0.02 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.01 -0.02 -0.00 24 6 -0.09 -0.18 -0.03 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.03 0.16 -0.05 -0.09 -0.00 -0.01 0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.25 -0.05 -0.25 29 6 -0.00 0.00 -0.01 0.01 -0.03 -0.01 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.04 0.11 31 6 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 0.01 34 1 -0.01 -0.00 0.01 0.10 0.19 0.08 -0.22 -0.09 0.08 35 1 -0.00 -0.01 -0.01 -0.05 -0.16 0.15 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.29 0.10 0.02 0.01 0.04 0.02 37 1 -0.21 -0.41 -0.07 0.08 0.13 -0.24 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.02 0.22 -0.05 0.04 0.08 0.02 39 1 -0.21 -0.41 -0.07 0.20 0.08 0.15 0.04 0.08 0.02 40 1 0.20 0.39 0.07 0.27 -0.00 -0.07 0.01 0.03 0.01 41 1 0.00 0.00 -0.01 0.02 0.06 0.06 -0.14 0.08 -0.01 42 1 -0.00 0.00 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.03 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.02 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.01 -0.01 -0.02 -0.05 -0.10 -0.16 -0.00 -0.01 -0.01 47 1 -0.01 -0.00 -0.01 -0.05 0.00 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.03 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.1391 482.1036 535.5944 Red. masses -- 5.4153 3.2737 6.6544 Frc consts -- 0.7052 0.4483 1.1247 IR Inten -- 0.4921 6.2913 9.3059 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.00 0.00 0.00 0.13 -0.04 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.04 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.11 0.05 -0.01 -0.01 0.03 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.02 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.02 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.03 0.01 -0.01 0.00 0.01 -0.07 0.00 17 6 -0.10 -0.10 -0.02 -0.03 -0.01 0.02 -0.06 -0.01 0.05 18 6 -0.02 0.05 0.08 -0.01 0.00 0.03 -0.08 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.10 0.17 20 6 0.18 0.26 0.02 0.02 0.01 -0.00 -0.14 0.10 -0.14 21 6 0.04 0.03 -0.05 0.01 0.00 -0.01 -0.08 0.07 -0.18 22 6 -0.09 -0.16 -0.05 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.03 0.09 0.01 -0.00 0.01 -0.00 0.05 -0.03 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.02 -0.00 -0.14 0.08 -0.03 25 6 0.08 0.01 -0.03 0.02 -0.00 -0.01 -0.15 0.09 -0.07 26 6 -0.04 -0.03 -0.01 0.11 0.19 0.07 0.04 -0.04 0.07 27 6 0.00 0.04 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.03 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.03 -0.01 -0.01 0.11 0.19 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.05 0.02 -0.00 -0.02 -0.08 -0.06 0.25 0.28 0.13 35 1 -0.01 -0.02 0.13 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.16 -0.08 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.06 -0.14 -0.11 0.00 -0.01 -0.03 -0.05 0.05 -0.12 38 1 -0.23 -0.40 -0.10 -0.02 -0.03 -0.01 -0.20 0.14 -0.20 39 1 -0.16 -0.45 -0.03 0.00 -0.04 0.01 -0.19 0.13 -0.18 40 1 0.01 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.03 0.09 0.03 -0.26 -0.47 -0.17 0.06 0.03 -0.15 42 1 -0.02 -0.01 -0.02 0.00 0.03 0.00 -0.16 0.12 -0.03 43 1 0.07 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.04 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.01 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.02 -0.04 -0.08 -0.05 0.02 0.03 0.03 47 1 0.01 0.03 -0.01 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.09 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.2951 568.4836 570.8063 Red. masses -- 4.8205 4.3841 3.3630 Frc consts -- 0.8291 0.8348 0.6456 IR Inten -- 19.8101 14.2589 14.3949 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.04 -0.04 -0.00 0.01 0.01 -0.01 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.06 -0.02 -0.01 -0.03 3 9 0.08 -0.05 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.13 -0.04 0.06 0.02 0.00 0.06 0.03 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 6 7 0.01 -0.02 -0.02 0.00 0.02 0.03 -0.00 0.04 0.04 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.00 0.02 0.00 -0.02 -0.01 9 7 -0.07 0.06 -0.06 -0.05 -0.08 -0.03 0.03 0.05 -0.00 10 6 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.01 0.03 -0.01 0.03 0.04 12 6 -0.06 0.08 0.09 0.04 -0.08 -0.09 0.04 -0.11 -0.10 13 6 -0.06 0.02 0.08 -0.02 0.00 -0.13 -0.04 -0.07 -0.08 14 6 -0.09 -0.01 0.02 -0.04 0.05 -0.08 -0.09 0.01 0.04 15 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.06 0.04 16 6 -0.04 -0.06 -0.01 0.02 0.12 0.00 -0.03 -0.04 0.00 17 6 0.03 -0.01 -0.05 -0.02 0.06 0.06 -0.01 -0.02 -0.02 18 6 0.06 0.00 0.00 -0.06 -0.09 0.00 0.01 0.03 0.01 19 6 -0.06 0.01 -0.08 0.10 0.25 0.04 -0.09 -0.13 0.00 20 6 0.05 -0.04 0.06 -0.04 -0.11 -0.01 0.03 0.07 0.02 21 6 0.02 -0.04 0.07 0.05 0.06 0.02 -0.02 -0.03 -0.00 22 6 0.03 -0.01 0.08 -0.02 -0.05 0.00 0.02 0.02 -0.01 23 6 -0.02 0.02 -0.01 -0.08 -0.16 -0.03 0.05 0.10 0.01 24 6 0.06 -0.02 0.02 -0.01 -0.06 -0.01 0.02 0.02 -0.00 25 6 0.06 -0.05 0.03 0.05 0.07 0.01 -0.02 -0.04 -0.00 26 6 0.08 -0.07 0.11 0.05 -0.06 -0.05 -0.03 -0.11 -0.06 27 6 0.02 0.03 -0.10 0.06 -0.04 -0.03 0.01 -0.04 -0.02 28 6 -0.04 0.02 -0.13 0.02 0.06 0.02 0.10 0.18 0.06 29 6 -0.08 0.07 -0.04 -0.07 -0.00 0.06 -0.05 -0.04 0.01 30 6 0.03 -0.08 0.19 -0.03 -0.01 0.09 -0.01 0.01 0.04 31 6 0.07 -0.13 0.14 0.04 0.01 0.06 0.07 0.11 0.05 32 1 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.04 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.03 0.04 0.05 -0.03 0.06 0.07 34 1 0.27 0.29 0.07 -0.02 0.26 0.13 0.10 0.30 0.18 35 1 -0.11 -0.03 0.04 -0.05 0.03 -0.09 -0.09 0.03 0.07 36 1 0.03 -0.05 -0.05 -0.04 0.14 0.06 -0.01 -0.02 -0.02 37 1 0.01 -0.04 0.05 0.18 0.33 0.06 -0.10 -0.20 -0.02 38 1 0.09 -0.04 0.09 0.11 0.16 0.04 -0.05 -0.13 -0.03 39 1 0.08 -0.04 0.08 0.10 0.16 0.04 -0.05 -0.12 -0.03 40 1 0.03 -0.04 0.02 0.17 0.33 0.06 -0.11 -0.19 -0.03 41 1 0.14 0.08 -0.25 0.05 -0.10 -0.08 -0.07 -0.21 -0.09 42 1 -0.27 0.25 -0.01 -0.18 -0.08 0.02 -0.25 -0.36 -0.10 43 1 -0.05 -0.03 0.41 -0.11 -0.08 0.11 -0.14 -0.20 -0.02 44 1 -0.03 0.10 0.07 -0.02 -0.07 0.11 -0.01 -0.11 0.03 45 1 -0.05 0.14 0.11 0.15 -0.25 -0.13 0.11 -0.23 -0.13 46 1 0.03 0.06 0.06 0.02 0.05 0.05 0.07 0.16 0.12 47 1 0.02 -0.07 -0.05 0.02 -0.04 -0.03 0.06 -0.05 -0.07 48 1 0.04 -0.01 0.01 0.03 -0.06 -0.04 0.10 0.08 0.05 40 41 42 A A A Frequencies -- 575.1688 581.9963 600.2289 Red. masses -- 6.1629 4.7093 1.3123 Frc consts -- 1.2012 0.9398 0.2786 IR Inten -- 0.5856 3.7235 167.6748 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.03 0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 -0.01 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.00 0.02 3 9 0.00 0.01 0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 -0.01 -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 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 7 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.05 -0.03 0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 0.08 0.02 -0.11 0.02 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 12 6 0.02 0.01 -0.01 -0.03 0.01 0.04 0.02 -0.02 -0.02 13 6 0.03 0.06 -0.06 -0.03 -0.07 0.10 0.03 0.00 -0.01 14 6 0.03 0.06 -0.11 -0.03 -0.07 0.13 -0.00 0.02 -0.02 15 6 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 0.01 0.02 16 6 0.01 0.08 -0.03 -0.02 -0.11 0.02 -0.01 -0.07 -0.04 17 6 -0.03 -0.01 0.04 0.08 0.00 -0.09 0.01 -0.00 -0.01 18 6 -0.04 -0.01 0.03 0.08 0.03 -0.06 0.01 0.00 -0.01 19 6 -0.34 0.00 0.34 -0.06 0.15 0.20 -0.00 0.01 0.00 20 6 -0.02 0.06 0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 -0.04 -0.00 0.07 -0.06 0.03 0.05 -0.00 -0.00 0.01 22 6 0.11 -0.02 -0.15 0.05 -0.00 -0.10 0.00 -0.00 0.00 23 6 0.11 0.05 -0.09 -0.01 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 0.15 -0.04 -0.13 0.07 -0.02 -0.07 0.01 -0.00 0.00 25 6 -0.03 -0.02 0.06 -0.04 0.03 0.07 0.00 -0.00 0.00 26 6 0.08 0.05 -0.01 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 0.06 -0.01 -0.00 -0.08 0.02 0.01 0.00 0.00 0.01 28 6 -0.06 -0.09 -0.03 0.06 0.10 0.02 -0.03 -0.05 -0.00 29 6 -0.02 0.03 0.06 0.03 -0.03 -0.08 0.02 0.01 0.01 30 6 -0.04 -0.01 0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 -0.02 -0.07 0.00 0.02 0.06 -0.01 -0.02 0.01 -0.02 32 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.01 -0.00 34 1 -0.14 -0.07 -0.06 0.11 -0.08 -0.02 0.31 0.75 0.52 35 1 0.02 0.05 -0.14 -0.02 -0.04 0.15 -0.00 0.03 0.01 36 1 -0.04 0.09 0.05 0.15 -0.16 -0.09 0.01 -0.04 -0.01 37 1 -0.07 -0.19 0.18 0.09 0.24 0.18 0.01 0.01 0.01 38 1 0.18 -0.22 -0.15 0.25 0.19 -0.05 0.02 0.01 0.01 39 1 0.06 -0.12 -0.26 0.14 0.23 -0.14 0.01 0.01 0.00 40 1 -0.23 -0.07 0.02 -0.01 0.30 0.10 0.00 0.01 0.00 41 1 0.11 0.08 0.01 -0.13 -0.06 -0.01 0.01 0.03 0.04 42 1 0.06 0.22 0.12 -0.04 -0.23 -0.14 0.11 0.08 0.03 43 1 0.01 0.10 0.10 0.01 -0.08 -0.11 0.02 0.02 -0.06 44 1 -0.00 0.01 0.06 0.00 0.00 -0.08 0.02 -0.04 -0.05 45 1 0.06 -0.07 -0.03 -0.10 0.13 0.07 -0.01 0.01 -0.02 46 1 -0.02 -0.04 0.02 0.03 0.05 -0.01 0.00 0.04 0.07 47 1 -0.01 0.02 0.09 0.02 -0.02 -0.08 0.00 0.01 0.05 48 1 -0.05 -0.16 -0.07 0.05 0.17 0.08 -0.00 -0.06 -0.00 43 44 45 A A A Frequencies -- 623.9156 635.8552 648.6835 Red. masses -- 3.5924 5.4549 4.1875 Frc consts -- 0.8239 1.2994 1.0382 IR Inten -- 5.0400 3.9880 7.9616 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.17 -0.05 -0.02 -0.02 0.01 0.03 2 9 0.00 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.01 -0.01 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.00 0.12 -0.05 -0.02 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 0.13 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.11 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.06 0.07 8 7 0.07 -0.04 -0.01 -0.17 0.08 -0.02 -0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.04 0.03 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.02 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.03 0.04 0.05 -0.05 0.04 0.09 -0.03 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.06 0.12 0.06 0.08 -0.03 14 6 0.10 -0.06 0.03 -0.11 0.05 -0.08 0.15 0.06 -0.07 15 6 0.00 -0.06 -0.07 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.23 0.11 -0.15 0.14 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.19 -0.09 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.01 -0.03 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.03 20 6 0.01 0.05 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.04 23 6 0.04 0.06 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.03 -0.04 0.01 -0.11 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.03 -0.01 -0.01 -0.13 0.03 0.01 0.03 -0.08 -0.02 28 6 0.03 0.06 0.01 0.05 0.11 0.02 0.09 0.14 0.06 29 6 -0.01 -0.02 -0.02 0.06 -0.05 -0.12 -0.07 -0.06 0.03 30 6 0.02 0.01 0.01 0.12 -0.00 -0.04 -0.02 0.09 0.02 31 6 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.10 -0.13 0.22 -0.36 -0.33 34 1 0.16 0.39 0.27 0.31 0.17 0.14 -0.09 0.08 0.06 35 1 0.07 -0.12 -0.01 -0.01 0.13 -0.21 0.14 0.04 -0.06 36 1 0.22 0.38 0.13 -0.11 0.26 0.08 -0.05 -0.21 -0.05 37 1 -0.10 -0.09 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.19 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.10 -0.18 -0.07 -0.00 -0.09 0.03 0.00 0.09 0.02 40 1 -0.09 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.04 -0.04 -0.02 -0.16 -0.03 -0.01 -0.02 -0.17 -0.05 42 1 -0.07 -0.11 -0.06 -0.00 -0.23 -0.18 -0.19 -0.30 -0.05 43 1 0.01 -0.01 0.01 0.12 -0.02 -0.07 -0.02 0.10 0.02 44 1 -0.03 0.04 0.08 -0.00 0.01 -0.12 -0.07 0.06 0.15 45 1 -0.00 0.04 0.06 -0.17 0.23 0.14 0.01 -0.03 0.04 46 1 -0.06 -0.18 -0.23 0.05 0.10 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.11 0.04 -0.10 -0.04 -0.05 0.17 0.21 48 1 -0.04 0.12 -0.02 0.03 -0.11 -0.06 -0.10 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4394 666.2069 689.9837 Red. masses -- 6.7148 3.8379 3.6110 Frc consts -- 1.7256 1.0036 1.0129 IR Inten -- 6.0034 28.9065 34.3676 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.08 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.05 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.15 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.07 0.12 -0.15 -0.15 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.05 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.01 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.03 -0.03 -0.08 -0.04 0.00 -0.01 -0.01 14 6 -0.04 0.00 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.05 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.01 -0.01 19 6 0.15 -0.04 -0.20 -0.03 0.01 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.09 0.30 -0.02 0.03 -0.07 -0.00 0.00 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.02 0.03 -0.01 0.00 28 6 -0.01 -0.03 -0.00 -0.06 -0.12 -0.04 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.02 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.09 -0.05 -0.07 -0.35 0.54 0.51 33 1 0.17 -0.21 -0.21 0.30 -0.32 -0.34 -0.10 0.22 0.18 34 1 -0.04 -0.08 -0.05 -0.01 -0.10 -0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.13 -0.03 0.09 -0.02 0.00 0.01 36 1 -0.11 -0.01 -0.02 0.08 0.11 0.03 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.01 0.00 39 1 0.24 -0.13 0.01 -0.08 0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.12 0.05 0.03 -0.00 0.01 42 1 0.02 0.04 0.04 0.13 0.22 0.09 -0.00 0.01 0.02 43 1 -0.04 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.12 -0.19 -0.09 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.13 -0.16 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.04 -0.01 0.05 -0.15 -0.19 0.01 -0.03 -0.03 48 1 0.03 0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.8559 709.3254 734.7609 Red. masses -- 5.7572 5.7608 1.9158 Frc consts -- 1.6614 1.7078 0.6094 IR Inten -- 14.3290 32.3784 14.9722 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.04 0.02 0.03 -0.01 0.01 0.01 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.01 0.01 0.01 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.01 0.00 0.01 4 8 -0.05 0.03 -0.00 -0.08 0.06 0.00 -0.00 0.01 0.00 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.00 0.01 0.00 6 7 0.04 -0.02 -0.02 0.03 -0.04 -0.02 0.00 -0.00 -0.00 7 7 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.03 0.05 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 -0.00 -0.00 0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 0.01 -0.01 -0.01 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.01 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.00 0.01 0.01 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.00 -0.05 -0.01 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.03 -0.09 -0.04 18 6 0.08 0.27 0.10 -0.05 -0.15 -0.02 -0.01 -0.04 -0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.03 0.01 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.06 0.11 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.03 0.07 0.01 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.01 -0.06 -0.12 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.03 0.06 0.01 25 6 -0.03 -0.09 -0.01 0.03 0.07 -0.00 -0.03 -0.06 -0.02 26 6 -0.05 -0.02 0.06 -0.03 -0.02 0.05 0.02 0.03 0.01 27 6 -0.09 0.08 -0.01 -0.10 0.08 -0.03 -0.00 -0.01 -0.01 28 6 -0.04 -0.02 -0.03 -0.04 0.01 -0.02 0.01 0.02 0.00 29 6 0.11 0.00 -0.11 0.14 -0.02 -0.14 0.00 -0.01 -0.01 30 6 0.18 -0.14 0.04 0.25 -0.17 0.07 0.02 -0.00 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.01 -0.03 -0.00 32 1 -0.03 0.08 0.05 -0.03 0.06 0.04 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.02 0.02 -0.07 -0.04 0.00 -0.01 -0.01 34 1 0.02 0.20 0.10 -0.24 -0.15 -0.14 -0.03 -0.04 -0.03 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.02 0.01 0.03 36 1 -0.13 -0.35 -0.12 0.01 0.01 0.02 0.22 0.78 0.28 37 1 -0.01 0.02 -0.02 0.01 0.04 -0.01 -0.11 -0.22 -0.04 38 1 0.13 0.30 0.03 -0.12 -0.20 -0.04 0.05 0.14 0.02 39 1 0.17 0.27 0.07 -0.12 -0.21 -0.05 0.08 0.17 0.03 40 1 0.03 0.00 0.01 0.01 0.03 -0.01 -0.08 -0.17 -0.03 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.02 -0.06 -0.03 42 1 0.09 0.05 -0.09 0.10 0.01 -0.13 0.01 -0.01 -0.01 43 1 0.15 -0.18 0.04 0.23 -0.20 0.07 0.05 0.04 0.02 44 1 -0.04 -0.07 0.01 -0.01 -0.06 0.04 0.01 -0.01 -0.01 45 1 0.02 -0.14 -0.09 0.10 -0.23 -0.16 0.01 -0.02 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 0.01 0.13 0.01 0.03 0.04 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.01 -0.01 0.02 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.05 0.01 -0.03 -0.00 52 53 54 A A A Frequencies -- 736.7525 755.8966 764.6380 Red. masses -- 3.7317 4.9051 6.1357 Frc consts -- 1.1934 1.6513 2.1136 IR Inten -- 12.1880 39.7782 50.1090 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.02 0.03 0.02 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 -0.03 0.01 0.02 -0.07 0.02 0.06 0.11 -0.03 -0.10 4 8 0.03 0.01 0.01 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 -0.02 -0.01 -0.00 0.05 0.10 0.05 0.01 0.12 0.08 6 7 0.01 0.02 -0.01 -0.04 -0.08 0.00 -0.02 -0.07 -0.00 7 7 0.02 0.02 -0.00 -0.10 -0.06 0.01 -0.07 -0.04 0.00 8 7 0.04 -0.05 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.01 9 7 0.01 -0.00 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.04 -0.02 -0.04 12 6 -0.03 -0.09 -0.03 0.28 0.21 0.00 0.28 0.01 -0.15 13 6 0.01 -0.00 -0.02 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 -0.12 -0.01 -0.00 -0.19 -0.03 0.06 -0.05 -0.00 0.02 15 6 -0.02 -0.01 -0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.04 16 6 0.04 0.03 0.05 -0.01 0.03 0.07 -0.01 0.01 0.02 17 6 0.01 0.02 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 0.02 0.01 0.03 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 -0.00 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 0.01 0.03 0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 24 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 0.01 0.02 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 0.16 0.24 0.07 0.07 -0.07 -0.06 -0.15 0.12 0.09 27 6 -0.02 -0.07 -0.03 0.13 -0.06 -0.03 -0.27 0.12 0.05 28 6 0.06 0.12 0.04 -0.02 -0.00 -0.01 0.03 -0.00 0.02 29 6 -0.03 -0.10 -0.05 0.05 0.01 -0.06 -0.07 -0.02 0.12 30 6 0.06 0.05 0.01 0.04 -0.01 -0.05 -0.04 -0.01 0.10 31 6 -0.12 -0.21 -0.07 0.01 0.03 0.00 -0.02 -0.03 0.01 32 1 0.02 -0.00 -0.00 -0.09 -0.01 0.01 -0.07 0.01 0.01 33 1 0.04 0.02 -0.00 -0.12 -0.15 -0.06 -0.03 -0.17 -0.11 34 1 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.09 0.04 0.02 35 1 -0.14 0.00 0.07 -0.21 -0.04 0.10 -0.08 -0.04 0.03 36 1 -0.03 -0.19 -0.06 0.03 -0.03 -0.00 0.01 -0.01 0.00 37 1 0.01 0.07 -0.01 -0.02 0.05 -0.02 -0.02 0.01 -0.01 38 1 -0.03 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 39 1 -0.02 -0.03 -0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.01 40 1 0.01 0.05 -0.01 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 -0.23 -0.46 -0.19 0.23 0.01 -0.12 -0.45 0.04 0.25 42 1 0.02 -0.04 -0.03 0.10 -0.06 -0.07 -0.17 0.08 0.13 43 1 0.27 0.41 0.12 0.03 -0.07 -0.12 -0.04 0.06 0.19 44 1 -0.02 -0.11 -0.13 0.26 0.23 0.10 0.25 -0.03 -0.12 45 1 -0.10 -0.04 -0.03 0.32 0.16 -0.01 0.22 -0.02 -0.16 46 1 0.07 0.13 0.08 0.07 0.08 0.01 0.00 -0.03 -0.02 47 1 0.05 -0.16 -0.12 0.04 -0.30 -0.27 -0.00 -0.08 -0.06 48 1 0.08 0.01 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 771.6609 778.5846 785.6090 Red. masses -- 2.2772 5.0948 3.6221 Frc consts -- 0.7989 1.8196 1.3171 IR Inten -- 49.8949 5.4351 12.1495 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.04 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.01 -0.03 -0.02 0.03 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.02 -0.02 -0.11 0.07 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 14 6 -0.01 -0.00 -0.00 0.04 -0.09 0.12 -0.16 0.12 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.01 -0.02 0.02 0.21 -0.00 -0.04 17 6 -0.07 -0.12 -0.07 -0.06 0.09 -0.04 -0.08 0.05 0.01 18 6 0.02 0.15 0.03 -0.09 0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.02 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.08 -0.11 -0.04 -0.09 0.11 -0.09 -0.01 0.05 -0.02 21 6 0.06 0.02 -0.02 0.19 -0.08 -0.11 0.05 -0.02 -0.05 22 6 -0.00 -0.07 -0.03 0.17 -0.04 -0.08 0.04 0.01 -0.04 23 6 0.07 0.11 0.03 0.05 -0.09 0.05 0.00 -0.04 0.02 24 6 -0.04 -0.07 0.03 -0.05 0.02 0.18 -0.01 0.02 0.05 25 6 0.01 0.02 0.05 -0.07 -0.01 0.22 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.04 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.02 28 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.01 34 1 0.01 0.01 0.01 -0.05 0.01 -0.01 0.10 -0.16 -0.04 35 1 -0.01 0.00 0.02 -0.01 -0.17 0.08 -0.14 0.23 0.08 36 1 0.20 0.74 0.26 -0.11 -0.28 -0.14 -0.12 -0.17 -0.05 37 1 0.19 0.25 0.06 0.20 -0.28 0.09 0.03 -0.11 -0.02 38 1 -0.01 -0.02 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.00 0.02 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.20 0.28 0.11 0.11 -0.24 0.24 0.03 -0.13 0.05 41 1 -0.01 0.00 0.00 -0.02 -0.11 -0.06 0.01 0.12 0.08 42 1 -0.00 0.00 0.00 0.03 0.04 0.01 -0.04 -0.06 -0.01 43 1 -0.00 0.00 0.00 0.07 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 0.00 -0.00 0.10 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.02 0.02 -0.03 -0.13 -0.19 0.11 0.29 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.24 -0.00 48 1 0.01 -0.01 -0.00 -0.03 0.27 0.12 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.2756 845.7254 850.5150 Red. masses -- 1.5220 1.7001 2.4930 Frc consts -- 0.6212 0.7164 1.0625 IR Inten -- 55.9922 20.6660 14.3638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.05 -0.02 0.04 -0.08 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 0.02 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.06 -0.05 0.11 0.12 -0.10 0.18 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.03 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.00 -0.01 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.04 0.06 0.04 -0.04 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.06 0.05 0.06 -0.07 23 6 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.02 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.02 0.05 0.03 -0.10 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.05 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 27 6 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.01 0.00 -0.00 0.01 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 -0.01 0.02 0.01 -0.02 0.05 0.05 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 0.04 -0.03 36 1 -0.02 0.00 -0.01 0.16 -0.05 0.17 0.25 -0.18 0.25 37 1 -0.01 -0.00 -0.00 0.31 0.51 0.09 -0.12 -0.38 -0.05 38 1 -0.00 -0.01 0.00 0.24 0.53 0.04 -0.21 -0.32 -0.15 39 1 0.01 -0.01 0.00 -0.18 -0.22 -0.06 0.09 0.42 0.03 40 1 -0.00 -0.00 -0.01 -0.14 -0.25 -0.00 0.15 0.37 0.13 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.01 -0.01 0.03 0.01 42 1 0.32 0.58 0.20 0.01 0.02 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.01 0.03 0.01 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.03 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.06 -0.03 61 62 63 A A A Frequencies -- 862.9461 867.1177 874.3618 Red. masses -- 1.5668 1.7741 3.5115 Frc consts -- 0.6874 0.7859 1.5817 IR Inten -- 32.2125 48.4579 19.6822 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 2 9 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.06 -0.02 -0.04 4 8 0.03 -0.03 0.01 -0.00 0.00 0.00 -0.12 0.11 -0.04 5 7 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.02 0.05 0.05 6 7 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.02 7 7 -0.02 0.03 0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 8 7 -0.00 0.00 -0.00 0.01 0.02 0.00 0.02 -0.01 -0.00 9 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.01 11 6 0.08 -0.12 -0.10 0.00 -0.01 -0.01 0.05 -0.05 -0.09 12 6 -0.03 0.04 0.00 0.00 -0.00 -0.00 0.14 -0.15 -0.03 13 6 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.03 -0.05 0.15 14 6 -0.01 -0.02 0.01 -0.00 -0.00 0.01 0.03 0.05 -0.04 15 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.02 0.05 -0.02 0.00 -0.02 0.05 18 6 -0.00 0.01 -0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.06 0.13 0.02 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.00 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.03 -0.09 -0.02 -0.00 0.00 0.00 25 6 0.01 0.00 -0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.02 -0.06 0.12 27 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.06 -0.07 0.10 28 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 0.01 0.03 29 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.03 0.06 -0.12 30 6 0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.06 0.06 -0.08 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.06 -0.00 0.01 0.00 -0.09 0.08 0.12 33 1 -0.40 0.62 0.60 -0.02 0.03 0.03 -0.22 0.37 0.31 34 1 -0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 -0.05 -0.09 35 1 -0.02 -0.02 0.02 -0.01 -0.01 0.02 0.06 0.08 -0.06 36 1 -0.02 0.02 -0.03 -0.08 -0.03 -0.07 0.03 -0.03 0.07 37 1 -0.00 -0.00 0.00 0.12 0.25 0.04 -0.01 -0.02 -0.00 38 1 0.00 -0.00 0.01 0.15 0.26 0.07 -0.02 -0.02 -0.01 39 1 -0.01 -0.04 -0.00 0.30 0.56 0.11 -0.01 0.00 -0.00 40 1 -0.01 -0.03 -0.01 0.26 0.50 0.07 -0.00 -0.00 0.00 41 1 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 0.12 -0.05 0.03 42 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 0.07 0.02 -0.13 43 1 0.03 -0.02 -0.01 -0.00 -0.00 -0.00 -0.13 0.07 0.05 44 1 -0.07 0.04 0.11 0.00 -0.00 -0.00 0.19 -0.23 -0.40 45 1 0.05 -0.05 -0.02 0.00 0.00 -0.00 -0.16 0.14 0.02 46 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.03 47 1 0.00 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 0.10 0.14 48 1 0.02 0.06 0.03 0.00 0.01 0.00 -0.05 -0.18 -0.09 64 65 66 A A A Frequencies -- 894.2255 911.3731 921.5284 Red. masses -- 1.4103 1.5672 4.9468 Frc consts -- 0.6645 0.7670 2.4751 IR Inten -- 10.3601 32.7621 6.3670 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 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.16 0.03 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.15 -0.07 0.33 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.15 0.09 -0.12 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 -0.07 0.04 -0.06 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.03 -0.04 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.02 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.42 0.64 0.60 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.06 -0.09 -0.09 0.01 0.01 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.11 -0.18 0.48 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.15 -0.10 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.43 0.79 0.25 0.12 0.23 0.05 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.02 0.05 0.04 43 1 0.01 -0.00 -0.01 -0.00 -0.05 -0.04 0.01 -0.04 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.12 0.02 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.03 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.32 0.17 67 68 69 A A A Frequencies -- 934.6506 957.9010 972.3311 Red. masses -- 2.8584 1.3788 5.9094 Frc consts -- 1.4712 0.7454 3.2917 IR Inten -- 33.8068 3.3224 17.4360 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 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 5 7 0.01 -0.01 0.03 -0.00 -0.01 -0.00 0.03 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.31 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.22 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.08 0.12 -0.00 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.07 0.09 15 6 -0.01 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.08 -0.06 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 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 -0.02 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 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 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.01 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.04 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.04 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.31 -0.25 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.01 -0.15 -0.36 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.08 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.09 0.15 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.03 -0.00 0.04 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.08 0.14 0.07 -0.10 -0.16 0.02 42 1 -0.10 -0.14 0.12 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.22 0.07 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.10 -0.44 -0.03 -0.02 0.01 -0.00 0.02 0.06 45 1 -0.39 0.30 0.21 0.00 -0.04 -0.02 -0.04 -0.19 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.02 47 1 0.02 -0.05 -0.02 -0.00 -0.02 -0.02 0.02 -0.15 -0.10 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.04 -0.08 -0.06 70 71 72 A A A Frequencies -- 975.9549 981.7990 996.9419 Red. masses -- 3.5814 1.3332 1.3622 Frc consts -- 2.0099 0.7572 0.7977 IR Inten -- 4.1149 0.0365 0.2835 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 -0.00 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 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.09 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -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 0.09 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.15 0.15 0.05 0.01 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.01 -0.00 0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.01 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.00 0.01 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 0.00 0.05 -0.05 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.05 -0.01 0.05 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.05 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 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 0.11 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.09 0.11 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.10 0.05 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 35 1 0.14 0.31 0.33 0.00 0.01 0.00 -0.01 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 37 1 0.01 0.03 0.04 -0.26 -0.51 -0.07 -0.15 -0.30 -0.05 38 1 -0.00 -0.06 0.04 0.27 0.56 0.09 0.15 0.31 0.05 39 1 0.03 -0.06 -0.00 0.16 0.31 0.06 -0.26 -0.52 -0.09 40 1 0.04 0.02 -0.00 -0.15 -0.31 -0.05 0.27 0.55 0.09 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.07 0.11 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.07 -0.11 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 45 1 0.00 -0.16 -0.07 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.9620 1017.1466 1031.0594 Red. masses -- 2.7776 2.1736 3.0590 Frc consts -- 1.6528 1.3249 1.9160 IR Inten -- 26.4944 6.6436 13.5406 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 0.02 -0.00 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.14 0.05 -0.05 0.08 -0.04 0.05 -0.09 7 7 0.01 -0.03 0.05 -0.00 0.01 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.05 12 6 0.02 -0.06 0.06 -0.02 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.07 0.21 -0.06 -0.06 0.11 0.13 -0.07 -0.03 -0.00 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.00 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.03 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.03 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.04 -0.13 22 6 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.10 0.02 0.18 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.14 -0.05 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.03 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 -0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.07 0.00 0.00 0.01 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.12 0.11 0.02 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.05 -0.10 0.08 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.32 -0.37 -0.17 -0.27 -0.26 -0.16 -0.01 -0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.10 -0.03 0.02 37 1 0.01 0.02 -0.01 0.00 0.00 -0.01 0.03 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 -0.34 0.15 0.15 39 1 -0.01 0.03 0.01 -0.01 -0.01 -0.00 0.07 0.04 -0.39 40 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.37 0.15 0.12 41 1 -0.15 -0.19 0.14 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.11 -0.07 0.16 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.00 0.05 0.10 0.06 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.05 -0.02 -0.03 46 1 -0.07 -0.20 -0.22 -0.16 -0.35 -0.14 -0.04 -0.05 0.05 47 1 -0.10 0.18 -0.02 -0.10 0.41 0.30 0.00 0.11 0.15 48 1 -0.12 0.26 0.13 -0.24 -0.16 -0.08 -0.05 -0.17 -0.08 76 77 78 A A A Frequencies -- 1033.7703 1056.5758 1073.0011 Red. masses -- 3.3034 2.6453 2.6060 Frc consts -- 2.0800 1.7399 1.7678 IR Inten -- 66.9096 36.1421 87.0264 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.02 0.01 -0.01 0.00 5 7 0.01 0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 6 7 0.09 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.00 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 11 6 -0.00 0.13 -0.14 0.00 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.13 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.01 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.07 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.02 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.01 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.03 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.12 0.27 -0.20 -0.06 -0.15 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.05 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.03 0.01 -0.17 -0.15 -0.16 0.26 36 1 -0.00 0.01 -0.02 -0.24 0.10 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.23 0.00 0.03 -0.13 0.01 -0.06 0.18 38 1 -0.19 0.08 0.05 -0.08 0.04 -0.04 0.06 -0.03 0.05 39 1 0.02 0.04 -0.20 -0.05 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.22 0.08 0.06 -0.11 0.06 0.02 0.10 -0.05 -0.03 41 1 -0.09 -0.09 0.09 0.07 0.02 -0.33 0.05 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.07 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.05 -0.20 -0.19 -0.17 -0.09 0.11 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.07 -0.08 0.03 -0.04 -0.04 46 1 0.06 0.10 -0.07 0.07 0.06 -0.13 0.03 0.14 0.13 47 1 -0.00 -0.16 -0.23 -0.02 -0.16 -0.26 0.03 -0.06 0.01 48 1 0.08 0.28 0.15 0.07 0.36 0.19 0.06 -0.02 -0.00 79 80 81 A A A Frequencies -- 1096.6792 1111.1046 1123.4535 Red. masses -- 3.2170 2.1414 1.9265 Frc consts -- 2.2796 1.5576 1.4326 IR Inten -- 53.3583 12.2795 2.9921 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 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.01 -0.01 -0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.18 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.05 -0.10 0.03 -0.02 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 20 6 -0.04 0.03 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.05 0.01 -0.01 0.04 27 6 -0.07 0.05 -0.02 -0.06 0.04 -0.04 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.03 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.02 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.00 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.03 -0.10 -0.18 -0.01 0.13 -0.20 -0.06 -0.10 0.39 36 1 0.10 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.04 0.00 39 1 0.04 -0.02 0.03 0.05 -0.03 0.06 -0.07 0.06 -0.11 40 1 0.08 -0.04 -0.01 0.02 -0.01 -0.02 0.00 -0.02 0.03 41 1 -0.05 0.02 -0.09 0.02 0.07 -0.14 0.11 0.04 -0.27 42 1 0.41 -0.22 -0.00 0.43 -0.25 0.00 0.41 -0.23 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.19 -0.14 0.02 0.17 44 1 -0.04 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.00 45 1 -0.03 -0.02 0.03 -0.14 -0.06 0.01 -0.20 -0.14 -0.04 46 1 -0.07 0.12 0.29 -0.01 -0.26 -0.35 -0.00 0.09 0.17 47 1 0.07 0.15 0.30 -0.09 0.05 -0.18 0.05 -0.02 0.10 48 1 -0.05 -0.36 -0.17 -0.08 0.28 0.13 0.04 -0.19 -0.10 82 83 84 A A A Frequencies -- 1140.7890 1144.0101 1162.7893 Red. masses -- 1.4135 1.5403 2.0347 Frc consts -- 1.0838 1.1877 1.6209 IR Inten -- 20.9973 95.5133 43.3577 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 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 5 7 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.10 8 7 -0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 -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 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.01 0.01 0.01 -0.03 0.06 -0.02 0.03 0.03 14 6 -0.01 0.02 -0.02 -0.02 -0.00 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.01 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.01 0.02 0.02 -0.10 0.00 -0.00 -0.01 27 6 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.01 -0.00 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.00 0.00 -0.00 0.05 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.05 0.01 0.05 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.49 0.52 33 1 -0.01 -0.02 0.01 -0.04 -0.08 0.06 -0.48 -0.35 0.04 34 1 0.04 -0.01 -0.00 0.14 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.01 0.01 -0.06 -0.06 -0.04 0.10 0.05 0.02 -0.07 36 1 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 37 1 -0.19 0.13 -0.34 0.02 -0.01 0.02 0.00 -0.00 0.01 38 1 0.39 -0.21 0.14 -0.04 0.02 -0.02 -0.00 -0.00 0.00 39 1 -0.19 0.17 -0.43 0.01 -0.01 0.04 0.00 -0.00 0.00 40 1 0.47 -0.26 0.14 -0.06 0.04 -0.01 0.01 -0.00 -0.00 41 1 -0.04 -0.00 0.07 -0.26 0.01 0.41 -0.05 -0.00 0.06 42 1 -0.00 0.00 -0.00 0.33 -0.16 -0.06 -0.01 0.00 0.00 43 1 -0.02 -0.00 0.03 -0.34 0.01 0.55 -0.04 0.00 0.05 44 1 -0.02 -0.03 -0.00 -0.10 -0.14 -0.03 -0.05 -0.04 0.01 45 1 0.03 0.03 0.01 0.14 0.16 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.03 -0.05 -0.03 -0.05 0.01 0.02 0.06 0.01 47 1 -0.01 0.01 -0.03 -0.01 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.01 0.05 0.03 -0.03 -0.04 -0.02 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1170.0773 1183.8751 1199.2222 Red. masses -- 2.7348 2.3643 1.4386 Frc consts -- 2.2060 1.9524 1.2189 IR Inten -- 28.0281 179.2993 17.4512 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 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.05 0.06 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.04 -0.02 -0.04 -0.00 0.00 0.01 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.08 0.01 -0.09 0.03 0.00 -0.03 -0.01 0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.03 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.00 0.02 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 -0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.04 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.01 -0.01 -0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.06 0.02 0.04 0.19 -0.08 -0.09 -0.01 0.00 0.00 32 1 0.01 -0.09 0.12 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 33 1 -0.17 -0.16 0.04 0.07 0.10 -0.06 0.01 0.01 -0.01 34 1 -0.13 0.06 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.07 0.39 -0.04 0.01 0.12 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.20 -0.09 0.10 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.38 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.54 -0.28 0.05 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.14 0.48 40 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.29 0.14 0.01 41 1 0.10 0.01 -0.13 -0.37 0.05 0.50 0.00 -0.00 -0.00 42 1 -0.01 0.01 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.23 0.05 0.03 -0.17 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.05 0.05 0.12 0.04 0.01 0.02 0.01 45 1 0.06 0.15 0.10 -0.09 -0.20 -0.06 -0.01 -0.02 -0.01 46 1 -0.14 -0.33 -0.06 -0.04 -0.08 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.07 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.06 -0.06 -0.03 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.7470 1220.3511 1230.9555 Red. masses -- 2.2034 2.1063 2.1344 Frc consts -- 1.9093 1.8482 1.9055 IR Inten -- 42.2266 1.2489 1.8114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 2 9 -0.04 0.02 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.04 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 5 7 -0.08 0.05 -0.11 -0.02 0.01 -0.02 -0.00 0.00 -0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.00 0.00 7 7 0.04 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 0.02 0.01 -0.03 9 7 -0.00 0.00 -0.00 0.03 -0.02 0.03 -0.05 0.03 -0.05 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.01 -0.07 0.07 -0.00 -0.02 0.01 -0.00 -0.00 0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 -0.01 0.01 -0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.00 0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 -0.07 0.04 -0.04 18 6 0.02 -0.00 -0.02 -0.06 0.01 0.03 -0.05 0.01 0.02 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 20 6 -0.03 0.02 -0.03 0.07 -0.05 0.10 0.08 -0.05 0.09 21 6 -0.01 0.01 -0.01 0.06 -0.04 0.02 -0.07 0.04 -0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 0.04 -0.02 -0.01 23 6 0.01 -0.01 0.01 -0.10 0.06 -0.07 0.15 -0.10 0.14 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 -0.02 0.00 0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 0.00 0.01 -0.06 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 27 6 -0.03 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.02 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 30 6 0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.00 31 6 0.12 -0.04 -0.06 0.04 -0.01 -0.02 0.01 -0.00 -0.01 32 1 0.06 0.12 -0.08 0.02 0.03 -0.03 0.00 0.00 -0.00 33 1 -0.20 -0.27 0.14 -0.05 -0.07 0.03 -0.00 -0.01 0.00 34 1 -0.28 0.11 0.02 -0.11 0.05 0.01 -0.05 0.02 0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.02 0.04 0.02 -0.03 36 1 -0.18 0.09 -0.08 0.52 -0.25 0.25 0.45 -0.21 0.22 37 1 -0.02 0.02 -0.04 0.13 -0.10 0.20 -0.23 0.18 -0.51 38 1 0.10 -0.06 0.03 -0.24 0.14 -0.10 -0.05 0.03 -0.02 39 1 0.05 -0.05 0.12 -0.14 0.12 -0.28 -0.08 0.07 -0.18 40 1 -0.09 0.04 -0.02 0.34 -0.19 0.11 -0.37 0.21 -0.12 41 1 0.05 0.02 -0.15 0.03 0.01 -0.07 0.02 0.00 -0.04 42 1 -0.13 0.05 0.06 -0.04 0.01 0.02 -0.02 0.01 0.01 43 1 -0.02 -0.02 0.07 -0.02 -0.01 0.06 -0.02 -0.00 0.04 44 1 -0.10 -0.34 -0.25 -0.01 -0.07 -0.06 0.00 -0.01 -0.01 45 1 0.16 0.48 0.21 0.03 0.11 0.05 0.00 0.02 0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 -0.00 0.01 0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 0.01 -0.01 0.01 48 1 0.04 0.01 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.01 91 92 93 A A A Frequencies -- 1235.5581 1256.4605 1264.5391 Red. masses -- 1.6993 4.1587 1.6847 Frc consts -- 1.5284 3.8681 1.5872 IR Inten -- 25.9650 4.4110 50.8021 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 0.06 -0.02 -0.05 -0.01 0.01 -0.00 3 9 0.00 -0.00 -0.00 -0.08 0.03 0.05 0.04 -0.02 -0.02 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 -0.00 0.01 5 7 -0.12 -0.06 -0.02 -0.06 0.01 -0.05 -0.01 0.00 -0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 0.00 -0.00 0.00 7 7 -0.06 0.03 -0.08 0.02 0.01 0.00 0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 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 -0.02 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.04 0.06 -0.01 -0.03 0.03 -0.00 -0.01 0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 0.01 -0.01 0.00 13 6 -0.00 -0.00 -0.01 -0.06 0.04 -0.11 -0.04 0.02 0.01 14 6 0.00 -0.00 -0.00 0.05 0.03 -0.01 0.03 0.01 -0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.01 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 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 0.01 -0.00 0.01 0.01 -0.01 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 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 0.01 -0.07 0.20 0.10 -0.03 -0.08 27 6 -0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.02 -0.02 28 6 -0.01 0.00 0.00 0.20 -0.06 -0.15 -0.14 0.08 0.01 29 6 -0.00 -0.00 0.00 0.04 0.01 -0.09 -0.04 0.02 0.02 30 6 0.01 -0.00 0.00 -0.15 0.10 -0.04 0.01 -0.02 0.03 31 6 0.01 -0.00 -0.01 -0.11 -0.01 0.22 0.02 -0.03 0.06 32 1 -0.17 -0.48 0.39 0.02 0.03 -0.02 0.01 0.01 -0.01 33 1 0.53 0.46 -0.13 -0.05 -0.07 0.05 -0.01 -0.02 0.01 34 1 -0.03 0.01 0.00 -0.31 0.13 0.00 0.16 -0.07 -0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.14 0.04 -0.05 -0.09 -0.00 36 1 0.00 -0.00 0.00 0.04 -0.02 0.03 0.01 -0.01 0.01 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 40 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 41 1 0.00 0.00 -0.01 -0.15 -0.02 0.33 -0.33 0.02 0.50 42 1 -0.01 0.00 0.01 0.14 -0.04 -0.12 0.38 -0.21 0.00 43 1 -0.00 -0.00 0.02 0.13 0.12 -0.56 0.32 -0.01 -0.49 44 1 0.02 -0.02 -0.01 0.03 -0.06 -0.09 0.01 -0.02 -0.01 45 1 0.07 0.11 0.02 -0.02 0.17 0.08 -0.00 0.04 0.02 46 1 -0.00 0.00 0.00 0.03 0.06 0.00 0.02 0.04 0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 0.03 0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1622 1307.8270 1320.8623 Red. masses -- 4.7279 3.0324 1.5877 Frc consts -- 4.7016 3.0559 1.6320 IR Inten -- 22.7536 47.9873 4.6548 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 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.02 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.08 -0.02 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.22 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 -0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.02 -0.00 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.03 21 6 -0.00 0.03 -0.15 0.00 -0.00 0.00 0.00 -0.01 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.02 25 6 0.06 -0.02 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.05 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.03 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 0.06 32 1 0.01 0.01 -0.00 0.46 0.60 -0.33 -0.02 -0.03 0.02 33 1 0.01 0.01 -0.00 0.22 0.16 -0.01 -0.03 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.06 0.09 0.02 0.43 0.70 0.25 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.07 0.09 -0.37 0.00 -0.00 0.00 -0.01 0.00 -0.01 38 1 0.07 -0.03 0.02 -0.00 -0.00 0.00 -0.02 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.04 40 1 0.52 -0.26 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 41 1 -0.04 -0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 -0.00 -0.01 0.01 0.00 0.12 -0.06 -0.01 43 1 0.03 -0.00 -0.05 -0.00 -0.00 0.01 0.03 -0.00 -0.05 44 1 0.01 0.02 0.02 0.16 0.19 0.07 0.11 0.16 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.08 0.02 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.02 0.00 -0.04 0.14 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.6502 1330.3550 1340.6884 Red. masses -- 2.6456 4.7670 2.5778 Frc consts -- 2.7393 4.9708 2.7299 IR Inten -- 9.7055 2.2955 4.0217 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 0.01 0.01 0.03 -0.00 -0.01 5 7 -0.02 0.00 -0.01 0.12 0.00 0.07 0.16 0.04 0.07 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.11 -0.02 -0.05 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 0.00 -0.02 0.03 -0.03 -0.05 0.03 11 6 -0.01 -0.01 -0.00 0.08 0.03 0.02 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.05 0.03 -0.01 -0.07 -0.02 -0.02 13 6 -0.00 0.02 0.00 0.03 -0.05 -0.00 -0.04 0.02 -0.01 14 6 -0.02 -0.02 -0.03 0.03 0.05 0.03 -0.01 -0.02 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.01 18 6 0.04 0.03 -0.12 0.01 0.00 -0.02 -0.00 -0.00 0.02 19 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 0.01 -0.00 -0.01 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.11 -0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.08 -0.04 -0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.20 -0.03 0.01 0.03 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.19 0.12 -0.03 0.06 -0.04 0.02 27 6 -0.00 0.00 0.00 0.10 0.01 -0.19 -0.02 -0.01 0.06 28 6 -0.00 0.00 -0.00 0.07 -0.10 0.17 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.17 0.10 -0.01 0.05 -0.03 0.00 30 6 -0.00 0.00 0.00 0.08 0.01 -0.16 -0.03 -0.00 0.06 31 6 -0.00 0.00 -0.00 0.09 -0.12 0.19 -0.02 0.03 -0.05 32 1 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.02 33 1 -0.03 -0.02 0.00 0.16 0.10 0.00 0.17 0.06 0.05 34 1 0.02 -0.01 -0.01 -0.04 0.02 0.01 -0.30 0.13 0.00 35 1 0.10 0.22 0.18 -0.20 -0.35 -0.24 0.12 0.25 0.22 36 1 -0.14 0.05 -0.02 -0.02 0.01 -0.00 0.02 -0.01 0.00 37 1 0.13 -0.12 0.36 0.04 -0.04 0.11 0.02 -0.02 0.06 38 1 0.32 -0.16 0.00 0.10 -0.05 0.01 0.06 -0.03 0.01 39 1 -0.12 0.14 -0.44 -0.03 0.04 -0.11 -0.02 0.02 -0.06 40 1 -0.39 0.20 -0.07 -0.11 0.06 -0.02 -0.04 0.02 -0.01 41 1 0.00 -0.00 -0.00 -0.07 0.01 0.10 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.17 -0.09 -0.03 0.01 -0.01 0.01 43 1 0.00 0.00 -0.00 -0.02 0.01 0.02 0.05 -0.00 -0.08 44 1 0.05 0.07 0.03 -0.30 -0.35 -0.10 -0.35 -0.44 -0.11 45 1 -0.03 -0.00 -0.00 0.19 0.10 0.04 0.29 0.36 0.14 46 1 -0.01 -0.06 -0.05 0.01 0.08 0.06 0.00 -0.05 -0.06 47 1 -0.02 0.05 -0.01 0.02 -0.07 0.02 -0.03 0.06 -0.02 48 1 -0.04 0.03 0.03 0.06 -0.03 -0.03 -0.04 0.03 0.03 100 101 102 A A A Frequencies -- 1348.1108 1376.4673 1382.3047 Red. masses -- 1.9675 1.5289 1.3957 Frc consts -- 2.1068 1.7067 1.5712 IR Inten -- 3.7507 23.4996 13.1131 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 0.00 -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 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.02 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -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 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.03 0.07 0.03 -0.06 -0.11 -0.06 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.04 0.01 -0.13 0.03 0.03 -0.06 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.02 16 6 0.01 -0.00 -0.01 -0.05 -0.00 0.08 -0.02 -0.01 0.04 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.02 -0.01 0.05 -0.00 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.08 0.04 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 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 0.01 0.00 0.00 -0.02 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.02 -0.00 -0.01 -0.02 -0.02 0.00 0.05 0.07 -0.03 34 1 -0.10 0.05 0.01 0.24 -0.10 -0.00 0.02 -0.01 -0.00 35 1 0.04 -0.06 -0.27 -0.21 -0.02 0.71 -0.25 -0.20 0.33 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.13 0.41 0.01 -0.01 0.02 0.00 -0.00 -0.00 38 1 0.48 -0.26 0.09 0.09 -0.05 0.01 0.02 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.00 0.01 -0.02 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.03 -0.00 0.01 -0.03 42 1 0.02 -0.01 0.00 -0.04 0.02 -0.00 -0.08 0.04 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.05 0.07 0.04 -0.13 -0.25 -0.20 0.23 0.45 0.31 45 1 -0.02 -0.01 -0.01 -0.09 -0.33 -0.11 0.21 0.52 0.18 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.17 0.01 -0.02 -0.11 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.13 -0.00 -0.04 -0.10 48 1 0.01 -0.02 -0.03 -0.00 -0.01 0.04 0.03 -0.06 -0.00 103 104 105 A A A Frequencies -- 1391.3643 1407.0564 1427.2179 Red. masses -- 3.0583 1.2115 2.2722 Frc consts -- 3.4883 1.4132 2.7269 IR Inten -- 24.4079 7.9811 7.3002 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 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.05 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.13 0.12 -0.03 0.00 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -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 -0.14 -0.17 0.08 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.10 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.08 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.00 -0.00 -0.11 -0.07 0.01 -0.00 -0.01 16 6 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 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 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.08 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.09 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.14 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.04 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.23 -0.27 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.22 -0.39 0.27 -0.00 -0.01 0.01 0.09 0.07 -0.02 34 1 0.25 -0.11 -0.00 -0.02 0.00 -0.00 0.61 -0.28 -0.01 35 1 -0.02 -0.04 -0.02 -0.05 -0.02 0.12 0.22 0.20 -0.18 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.07 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.31 0.20 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.05 -0.09 44 1 0.25 0.35 0.16 0.03 0.05 0.03 -0.03 -0.11 -0.15 45 1 -0.31 -0.16 -0.05 -0.00 0.01 0.00 0.10 0.10 0.07 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.03 -0.05 -0.04 -0.20 0.39 0.37 0.01 0.00 0.01 48 1 -0.01 -0.06 -0.02 0.01 0.53 0.13 -0.08 0.04 0.00 106 107 108 A A A Frequencies -- 1437.6867 1451.5630 1473.1483 Red. masses -- 3.0232 2.3703 2.0390 Frc consts -- 3.6817 2.9426 2.6071 IR Inten -- 24.0631 79.4054 106.4950 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 0.01 -0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.04 -0.00 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.13 0.09 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.04 -0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 -0.00 0.01 -0.01 -0.01 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 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.08 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.03 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.00 -0.11 0.01 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.03 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 0.03 -0.01 -0.03 -0.09 0.01 0.10 -0.05 0.00 0.07 27 6 -0.02 0.01 -0.00 0.06 -0.04 0.01 0.03 -0.02 0.01 28 6 0.00 -0.02 0.04 0.00 0.04 -0.11 0.01 0.02 -0.06 29 6 0.02 -0.01 -0.02 -0.06 0.02 0.05 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.03 0.00 0.03 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.10 33 1 -0.00 0.00 -0.00 0.17 0.10 0.01 -0.15 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.54 -0.24 -0.01 0.57 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.03 0.02 0.01 -0.03 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.05 0.08 0.03 -0.03 0.01 42 1 -0.09 0.05 -0.02 0.22 -0.14 0.05 0.11 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.03 44 1 -0.01 -0.02 -0.01 0.27 0.22 -0.38 -0.21 -0.19 0.21 45 1 -0.01 -0.01 -0.00 0.26 -0.20 0.03 0.05 0.50 0.12 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.12 47 1 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.02 0.02 -0.06 48 1 -0.01 0.00 0.00 -0.04 0.03 0.01 -0.14 0.04 0.01 109 110 111 A A A Frequencies -- 1486.8959 1488.5885 1491.8931 Red. masses -- 1.3407 1.1099 1.0897 Frc consts -- 1.7464 1.4491 1.4290 IR Inten -- 10.2772 3.9546 24.9770 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.05 -0.06 0.05 0.00 0.00 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 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 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.03 0.01 -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 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 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 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.02 0.10 -0.10 -0.00 -0.01 0.01 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.07 0.04 0.01 0.05 -0.02 0.00 0.07 -0.03 0.00 35 1 -0.01 -0.00 0.02 -0.03 0.03 0.13 0.05 0.08 -0.05 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.02 -0.03 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.02 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.02 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 41 1 0.01 0.00 -0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.00 42 1 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 43 1 0.02 0.00 -0.05 -0.01 -0.00 0.03 -0.00 0.00 0.00 44 1 0.25 0.16 -0.55 -0.05 -0.04 0.08 -0.02 -0.02 0.01 45 1 0.70 -0.14 0.05 -0.09 0.05 0.00 -0.00 0.03 0.01 46 1 -0.05 -0.06 -0.00 -0.33 -0.39 0.09 0.16 0.10 -0.55 47 1 0.06 -0.06 0.08 0.34 -0.38 0.44 -0.06 0.17 0.39 48 1 0.06 0.05 0.01 0.26 0.37 0.08 0.65 -0.14 -0.04 112 113 114 A A A Frequencies -- 1498.6861 1506.7340 1532.2130 Red. masses -- 2.9757 2.9736 6.3249 Frc consts -- 3.9379 3.9775 8.7487 IR Inten -- 4.7959 264.1489 44.8455 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 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -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 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.08 0.07 -0.13 -0.00 0.00 0.00 0.29 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 0.00 -0.00 -0.14 0.04 0.01 18 6 0.23 -0.08 0.03 -0.00 0.00 0.00 0.16 -0.03 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.00 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.03 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.01 -0.07 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.00 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.03 -0.01 34 1 0.13 -0.06 0.00 0.06 -0.03 0.01 -0.07 0.05 -0.00 35 1 0.01 -0.00 0.08 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.16 -0.12 0.21 0.00 0.00 -0.00 -0.01 -0.04 0.10 37 1 0.09 -0.09 0.19 -0.00 0.00 -0.00 0.02 -0.03 0.03 38 1 0.28 -0.15 0.06 -0.00 0.00 -0.00 0.17 -0.09 -0.01 39 1 0.14 -0.11 0.23 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.34 -0.18 0.06 -0.00 0.00 -0.00 0.28 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 -0.00 -0.00 43 1 0.01 -0.00 -0.01 0.32 -0.00 -0.52 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.06 -0.03 0.01 0.13 0.02 0.02 -0.04 45 1 -0.04 0.09 0.02 -0.14 0.00 -0.02 0.02 -0.08 -0.02 46 1 0.19 0.19 -0.25 -0.02 -0.03 0.01 -0.07 -0.06 0.15 47 1 -0.17 0.21 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.09 -0.26 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.3811 1552.3267 1591.6731 Red. masses -- 3.6899 3.4492 6.7554 Frc consts -- 5.1518 4.8970 10.0834 IR Inten -- 101.4791 19.1507 0.3927 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 -0.12 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.12 0.20 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.24 0.18 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.01 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.06 -0.04 0.05 17 6 -0.01 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 -0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.20 0.09 0.09 23 6 -0.00 -0.00 0.01 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.06 -0.01 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 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 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.42 0.39 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.43 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.08 0.16 -0.03 -0.02 0.07 37 1 -0.00 -0.00 -0.00 -0.21 0.16 -0.44 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.26 -0.17 0.18 39 1 0.01 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.01 0.00 -0.28 0.16 -0.09 -0.24 0.15 -0.20 41 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.16 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1622.7419 1643.4193 1659.6730 Red. masses -- 6.9537 5.6753 8.1413 Frc consts -- 10.7886 9.0310 13.2126 IR Inten -- 16.4115 127.4196 2.1852 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 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -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 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 0.01 -0.01 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 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.28 0.14 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.24 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 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 0.09 -0.04 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.05 0.08 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.08 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.25 42 1 -0.46 0.25 0.01 -0.00 0.00 0.00 -0.13 0.00 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2318.9164 3045.3403 3089.7915 Red. masses -- 12.6806 1.0343 1.0839 Frc consts -- 40.1753 5.6514 6.0968 IR Inten -- 258.4715 26.9854 0.6062 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 -0.39 0.26 -0.35 -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 0.01 -0.01 -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 0.00 0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 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 0.53 -0.35 0.49 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 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 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 0.00 -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 0.01 -0.01 0.00 0.74 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -0.04 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.12 46 1 0.00 -0.00 0.00 -0.43 0.31 -0.09 -0.15 0.11 -0.03 47 1 -0.00 -0.00 -0.00 0.52 0.32 -0.12 -0.10 -0.06 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3097.7203 3112.5376 3125.2882 Red. masses -- 1.0600 1.1022 1.1025 Frc consts -- 5.9929 6.2916 6.3449 IR Inten -- 13.4690 33.2404 20.9326 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 0.05 -0.02 -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 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 -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 -0.15 0.11 -0.04 0.08 -0.06 0.02 0.17 -0.13 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 0.41 -0.19 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.07 -0.21 0.63 0.00 0.00 -0.01 0.00 0.01 -0.02 46 1 0.05 -0.03 0.01 0.17 -0.14 0.05 0.62 -0.46 0.11 47 1 0.03 0.02 -0.01 0.62 0.39 -0.13 0.14 0.11 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.18 -0.59 -0.01 -0.15 0.52 127 128 129 A A A Frequencies -- 3150.4325 3189.5616 3195.0662 Red. masses -- 1.1071 1.0884 1.0901 Frc consts -- 6.4738 6.5238 6.5568 IR Inten -- 3.1644 5.9069 2.2287 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 -0.04 0.05 -0.07 -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 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 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 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 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 -0.01 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 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.68 -0.30 -0.32 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.11 -0.04 0.56 0.01 0.00 -0.07 39 1 0.00 -0.00 -0.00 0.07 -0.03 -0.03 0.78 -0.33 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.07 -0.03 0.37 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 0.52 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.22 0.70 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 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 -0.00 130 131 132 A A A Frequencies -- 3201.0327 3204.4457 3213.1591 Red. masses -- 1.0896 1.0954 1.0963 Frc consts -- 6.5781 6.6272 6.6689 IR Inten -- 1.8511 6.0741 0.0988 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 -0.00 -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 0.04 -0.02 -0.02 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 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 0.00 0.00 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 -0.00 -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 -0.01 0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 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 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.49 0.21 0.22 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.15 -0.06 0.79 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 0.00 0.00 -0.00 41 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.06 0.16 -0.56 -0.00 -0.00 0.00 -0.09 -0.22 0.77 43 1 0.58 -0.44 0.34 -0.00 0.00 -0.00 0.43 -0.32 0.24 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 0.00 133 134 135 A A A Frequencies -- 3213.8280 3230.5379 3247.2067 Red. masses -- 1.0938 1.0911 1.0970 Frc consts -- 6.6562 6.7092 6.8150 IR Inten -- 1.2460 11.2809 3.4388 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 -0.08 -0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 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 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 0.01 -0.08 -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 -0.06 0.05 -0.04 -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 0.85 0.11 0.48 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.06 0.13 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 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.32 0.13 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.17 -0.07 0.90 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.55 0.42 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -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 -0.00 -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 -- 3258.5467 3258.6491 3574.1090 Red. masses -- 1.0952 1.1004 1.0677 Frc consts -- 6.8517 6.8843 8.0355 IR Inten -- 6.3814 1.3449 742.3871 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 0.03 -0.05 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 0.02 0.00 0.01 0.00 -0.00 0.00 11 6 0.00 -0.00 0.00 -0.05 0.03 -0.07 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 0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 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 0.00 0.00 0.00 -0.16 -0.02 -0.09 -0.00 -0.00 -0.00 33 1 -0.01 0.01 -0.01 0.58 -0.31 0.72 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.48 0.86 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.84 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.04 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -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 ------------------- - 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 -- 7989.45750******************** X 0.07762 0.96793 -0.23895 Y -0.51859 0.24389 0.81950 Z 0.85149 0.06031 0.52089 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01084 0.00339 0.00311 Rotational constants (GHZ): 0.22589 0.07062 0.06485 Zero-point vibrational energy 933764.8 (Joules/Mol) 223.17515 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.56 24.45 35.89 47.18 48.93 (Kelvin) 66.08 84.05 95.45 111.47 125.85 153.97 204.72 214.10 225.84 244.02 266.41 292.50 312.61 324.03 361.64 392.58 405.66 408.71 417.72 451.86 487.12 542.28 557.12 567.29 580.65 585.73 630.36 667.17 676.43 693.64 770.60 777.36 817.92 821.26 827.54 837.36 863.60 897.68 914.85 933.31 950.22 958.52 992.73 1006.94 1020.56 1057.16 1060.02 1087.57 1100.14 1110.25 1120.21 1130.32 1197.46 1216.81 1223.70 1241.59 1247.59 1258.01 1286.59 1311.26 1325.87 1344.75 1378.21 1398.97 1404.18 1412.59 1434.38 1445.92 1463.45 1483.46 1487.36 1520.18 1543.81 1577.88 1598.63 1616.40 1641.34 1645.98 1672.99 1683.48 1703.33 1725.41 1744.87 1755.81 1771.07 1777.69 1807.77 1819.39 1869.20 1881.67 1900.43 1907.31 1914.08 1928.95 1939.63 1980.43 1988.83 2001.86 2024.44 2053.45 2068.51 2088.48 2119.53 2139.31 2141.75 2146.50 2156.27 2167.85 2204.51 2214.83 2233.45 2290.06 2334.76 2364.51 2387.90 3336.40 4381.57 4445.52 4456.93 4478.25 4496.59 4532.77 4589.07 4596.99 4605.57 4610.48 4623.02 4623.98 4648.02 4672.01 4688.32 4688.47 5142.35 Zero-point correction= 0.355652 (Hartree/Particle) Thermal correction to Energy= 0.382354 Thermal correction to Enthalpy= 0.383298 Thermal correction to Gibbs Free Energy= 0.294724 Sum of electronic and zero-point Energies= -1795.467039 Sum of electronic and thermal Energies= -1795.440337 Sum of electronic and thermal Enthalpies= -1795.439393 Sum of electronic and thermal Free Energies= -1795.527967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.931 102.204 186.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.983 Vibrational 238.153 96.242 105.322 Vibration 1 0.593 1.986 7.401 Vibration 2 0.593 1.986 6.958 Vibration 3 0.593 1.985 6.195 Vibration 4 0.594 1.983 5.653 Vibration 5 0.594 1.983 5.581 Vibration 6 0.595 1.979 4.986 Vibration 7 0.596 1.974 4.510 Vibration 8 0.598 1.970 4.259 Vibration 9 0.599 1.964 3.954 Vibration 10 0.601 1.958 3.716 Vibration 11 0.606 1.944 3.322 Vibration 12 0.616 1.911 2.773 Vibration 13 0.618 1.904 2.687 Vibration 14 0.621 1.895 2.586 Vibration 15 0.625 1.880 2.440 Vibration 16 0.631 1.860 2.276 Vibration 17 0.639 1.835 2.103 Vibration 18 0.646 1.815 1.982 Vibration 19 0.650 1.803 1.917 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.578 Vibration 22 0.681 1.707 1.522 Vibration 23 0.682 1.703 1.509 Vibration 24 0.686 1.692 1.472 Vibration 25 0.702 1.647 1.341 Vibration 26 0.719 1.598 1.219 Vibration 27 0.747 1.519 1.052 Vibration 28 0.756 1.497 1.011 Vibration 29 0.761 1.482 0.984 Vibration 30 0.769 1.462 0.950 Vibration 31 0.772 1.455 0.937 Vibration 32 0.798 1.387 0.833 Vibration 33 0.821 1.331 0.755 Vibration 34 0.827 1.316 0.737 Vibration 35 0.838 1.290 0.704 Vibration 36 0.891 1.171 0.575 Vibration 37 0.895 1.161 0.565 Vibration 38 0.924 1.099 0.507 Vibration 39 0.927 1.094 0.503 Vibration 40 0.932 1.085 0.494 Vibration 41 0.939 1.070 0.482 Vibration 42 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.273189-135 -135.563537 -312.146579 Total V=0 0.105924D+29 28.024994 64.529934 Vib (Bot) 0.281834-151 -151.550007 -348.956786 Vib (Bot) 1 0.152403D+02 1.182994 2.723944 Vib (Bot) 2 0.121899D+02 1.086000 2.500608 Vib (Bot) 3 0.830183D+01 0.919174 2.116476 Vib (Bot) 4 0.631341D+01 0.800264 1.842675 Vib (Bot) 5 0.608643D+01 0.784362 1.806061 Vib (Bot) 6 0.450291D+01 0.653493 1.504724 Vib (Bot) 7 0.353539D+01 0.548437 1.262823 Vib (Bot) 8 0.311039D+01 0.492814 1.134747 Vib (Bot) 9 0.265908D+01 0.424731 0.977980 Vib (Bot) 10 0.235163D+01 0.371368 0.855107 Vib (Bot) 11 0.191513D+01 0.282197 0.649783 Vib (Bot) 12 0.142818D+01 0.154784 0.356403 Vib (Bot) 13 0.136307D+01 0.134517 0.309737 Vib (Bot) 14 0.128916D+01 0.110308 0.253995 Vib (Bot) 15 0.118838D+01 0.074954 0.172587 Vib (Bot) 16 0.108277D+01 0.034537 0.079524 Vib (Bot) 17 0.979554D+00 -0.008972 -0.020658 Vib (Bot) 18 0.911407D+00 -0.040288 -0.092766 Vib (Bot) 19 0.876366D+00 -0.057314 -0.131971 Vib (Bot) 20 0.775983D+00 -0.110148 -0.253625 Vib (Bot) 21 0.707250D+00 -0.150427 -0.346371 Vib (Bot) 22 0.681203D+00 -0.166723 -0.383895 Vib (Bot) 23 0.675360D+00 -0.170464 -0.392509 Vib (Bot) 24 0.658563D+00 -0.181403 -0.417695 Vib (Bot) 25 0.600663D+00 -0.221369 -0.509721 Vib (Bot) 26 0.548946D+00 -0.260470 -0.599755 Vib (Bot) 27 0.480749D+00 -0.318082 -0.732410 Vib (Bot) 28 0.464564D+00 -0.332955 -0.766656 Vib (Bot) 29 0.453932D+00 -0.343009 -0.789808 Vib (Bot) 30 0.440492D+00 -0.356062 -0.819864 Vib (Bot) 31 0.435530D+00 -0.360982 -0.831191 Vib (Bot) 32 0.395162D+00 -0.403225 -0.928460 Vib (Bot) 33 0.365673D+00 -0.436907 -1.006016 Vib (Bot) 34 0.358733D+00 -0.445229 -1.025178 Vib (Bot) 35 0.346283D+00 -0.460569 -1.060499 Vib (Bot) 36 0.297042D+00 -0.527182 -1.213882 Vib (Bot) 37 0.293155D+00 -0.532902 -1.227052 Vib (Bot) 38 0.271135D+00 -0.566815 -1.305140 Vib (Bot) 39 0.269413D+00 -0.569582 -1.311511 Vib (Bot) 40 0.266215D+00 -0.574768 -1.323451 Vib (Bot) 41 0.261302D+00 -0.582857 -1.342077 Vib (Bot) 42 0.248712D+00 -0.604303 -1.391458 Vib (V=0) 0.109276D+13 12.038524 27.719727 Vib (V=0) 1 0.157485D+02 1.197239 2.756745 Vib (V=0) 2 0.127001D+02 1.103809 2.541614 Vib (V=0) 3 0.881688D+01 0.945315 2.176668 Vib (V=0) 4 0.683317D+01 0.834623 1.921789 Vib (V=0) 5 0.660693D+01 0.820000 1.888119 Vib (V=0) 6 0.503059D+01 0.701619 1.615536 Vib (V=0) 7 0.407057D+01 0.609655 1.403783 Vib (V=0) 8 0.365032D+01 0.562331 1.294814 Vib (V=0) 9 0.320568D+01 0.505920 1.164924 Vib (V=0) 10 0.290419D+01 0.463026 1.066156 Vib (V=0) 11 0.247932D+01 0.394332 0.907984 Vib (V=0) 12 0.201318D+01 0.303882 0.699715 Vib (V=0) 13 0.195188D+01 0.290453 0.668792 Vib (V=0) 14 0.188273D+01 0.274788 0.632724 Vib (V=0) 15 0.178928D+01 0.252678 0.581812 Vib (V=0) 16 0.169264D+01 0.228565 0.526290 Vib (V=0) 17 0.159978D+01 0.204062 0.469869 Vib (V=0) 18 0.153955D+01 0.187394 0.431490 Vib (V=0) 19 0.150897D+01 0.178680 0.411426 Vib (V=0) 20 0.142312D+01 0.153241 0.352851 Vib (V=0) 21 0.136614D+01 0.135496 0.311991 Vib (V=0) 22 0.134501D+01 0.128725 0.296400 Vib (V=0) 23 0.134030D+01 0.127203 0.292897 Vib (V=0) 24 0.132686D+01 0.122827 0.282819 Vib (V=0) 25 0.128153D+01 0.107730 0.248058 Vib (V=0) 26 0.124252D+01 0.094305 0.217145 Vib (V=0) 27 0.119363D+01 0.076869 0.176997 Vib (V=0) 28 0.118251D+01 0.072805 0.167639 Vib (V=0) 29 0.117532D+01 0.070155 0.161539 Vib (V=0) 30 0.116636D+01 0.066832 0.153886 Vib (V=0) 31 0.116309D+01 0.065613 0.151079 Vib (V=0) 32 0.113730D+01 0.055875 0.128658 Vib (V=0) 33 0.111945D+01 0.049004 0.112836 Vib (V=0) 34 0.111538D+01 0.047422 0.109193 Vib (V=0) 35 0.110820D+01 0.044620 0.102741 Vib (V=0) 36 0.108158D+01 0.034058 0.078422 Vib (V=0) 37 0.107960D+01 0.033264 0.076594 Vib (V=0) 38 0.106878D+01 0.028889 0.066521 Vib (V=0) 39 0.106796D+01 0.028557 0.065754 Vib (V=0) 40 0.106645D+01 0.027942 0.064339 Vib (V=0) 41 0.106416D+01 0.027008 0.062188 Vib (V=0) 42 0.105844D+01 0.024667 0.056798 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269853D+08 7.431127 17.110801 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001970 0.000000913 0.000002382 2 9 0.000001913 0.000000817 0.000002418 3 9 -0.000008875 0.000003543 0.000006079 4 8 0.000000400 0.000000563 0.000007839 5 7 0.000008553 0.000005277 -0.000001046 6 7 -0.000000167 -0.000002128 0.000005048 7 7 -0.000000435 0.000004241 -0.000011865 8 7 0.000002307 -0.000002538 0.000003781 9 7 0.000008584 -0.000008930 0.000007255 10 6 -0.000010676 -0.000009850 0.000007073 11 6 0.000014049 0.000010059 -0.000001254 12 6 -0.000005731 -0.000006441 -0.000000196 13 6 0.000016137 0.000007180 -0.000007789 14 6 -0.000023688 -0.000007865 -0.000000036 15 6 0.000008435 0.000002545 -0.000001342 16 6 0.000002631 0.000007073 -0.000002479 17 6 -0.000001042 0.000000679 -0.000003296 18 6 0.000001749 0.000001947 -0.000004628 19 6 -0.000010146 0.000007777 -0.000014410 20 6 -0.000002758 -0.000000782 0.000001815 21 6 -0.000002370 0.000001507 0.000000497 22 6 0.000002496 -0.000004006 0.000007178 23 6 -0.000001362 -0.000002373 0.000000739 24 6 0.000007904 -0.000004855 -0.000003004 25 6 0.000002488 -0.000001824 -0.000002251 26 6 -0.000010810 0.000005430 -0.000000252 27 6 -0.000006464 0.000007255 -0.000000541 28 6 0.000020665 -0.000007301 -0.000007431 29 6 -0.000013925 0.000005172 0.000006480 30 6 0.000003100 0.000001506 -0.000006390 31 6 0.000003582 -0.000004457 0.000008414 32 1 -0.000000155 -0.000000955 -0.000001401 33 1 -0.000001911 -0.000001717 0.000004524 34 1 0.000003489 -0.000005134 0.000003589 35 1 0.000000247 -0.000003719 0.000002002 36 1 0.000001358 0.000000144 0.000000423 37 1 0.000001535 -0.000002028 -0.000001454 38 1 -0.000000216 -0.000000893 -0.000002589 39 1 -0.000001882 -0.000000902 -0.000001658 40 1 -0.000001206 -0.000000028 -0.000000632 41 1 0.000000494 -0.000001469 -0.000002573 42 1 -0.000000967 0.000002109 -0.000001298 43 1 0.000001249 0.000001488 0.000000175 44 1 -0.000000312 -0.000000567 0.000003196 45 1 0.000001831 -0.000000135 -0.000002233 46 1 -0.000003757 -0.000000789 -0.000001672 47 1 -0.000002068 0.000002235 0.000000633 48 1 -0.000002299 0.000002226 0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023688 RMS 0.000005611 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014619 RMS 0.000003092 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 --- 0.00086 0.00203 0.00212 0.00317 0.00422 Eigenvalues --- 0.00643 0.00820 0.00919 0.01430 0.01527 Eigenvalues --- 0.01552 0.01625 0.01734 0.01747 0.01806 Eigenvalues --- 0.01856 0.01994 0.02139 0.02274 0.02312 Eigenvalues --- 0.02333 0.02349 0.02372 0.02474 0.02590 Eigenvalues --- 0.02641 0.02760 0.02877 0.02937 0.03236 Eigenvalues --- 0.03579 0.03630 0.03775 0.04246 0.04309 Eigenvalues --- 0.04517 0.04545 0.04715 0.04883 0.05097 Eigenvalues --- 0.05265 0.05763 0.06094 0.06550 0.07228 Eigenvalues --- 0.07630 0.07792 0.08375 0.08386 0.09441 Eigenvalues --- 0.10313 0.10691 0.11015 0.11281 0.11507 Eigenvalues --- 0.11583 0.11793 0.11915 0.11954 0.12044 Eigenvalues --- 0.12701 0.13642 0.14652 0.15325 0.15883 Eigenvalues --- 0.16168 0.17328 0.17500 0.17665 0.17818 Eigenvalues --- 0.18022 0.18297 0.18630 0.19223 0.19282 Eigenvalues --- 0.19432 0.19494 0.19561 0.20752 0.21159 Eigenvalues --- 0.21733 0.22329 0.22483 0.23087 0.23397 Eigenvalues --- 0.25063 0.25789 0.25980 0.26307 0.27041 Eigenvalues --- 0.28692 0.28975 0.29543 0.30373 0.32679 Eigenvalues --- 0.32833 0.33219 0.33624 0.33672 0.33866 Eigenvalues --- 0.34321 0.34431 0.34621 0.35069 0.35620 Eigenvalues --- 0.35948 0.36056 0.36229 0.36236 0.36374 Eigenvalues --- 0.36646 0.36812 0.36845 0.37116 0.37425 Eigenvalues --- 0.37528 0.37616 0.38216 0.38627 0.41095 Eigenvalues --- 0.41554 0.42320 0.42638 0.44246 0.45185 Eigenvalues --- 0.45701 0.45827 0.45955 0.46890 0.47268 Eigenvalues --- 0.47441 0.48217 0.50612 0.50779 0.51799 Eigenvalues --- 0.55835 0.59389 1.21311 Angle between quadratic step and forces= 78.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031664 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30677 0.00000 0.00000 0.00001 0.00001 3.30677 R2 3.25963 -0.00000 0.00000 -0.00001 -0.00001 3.25962 R3 2.58492 -0.00000 0.00000 -0.00001 -0.00001 2.58491 R4 2.57024 -0.00001 0.00000 -0.00004 -0.00004 2.57020 R5 2.67677 0.00001 0.00000 0.00001 0.00001 2.67678 R6 1.84354 0.00001 0.00000 0.00001 0.00001 1.84355 R7 2.57071 -0.00000 0.00000 -0.00000 -0.00000 2.57071 R8 2.54978 0.00001 0.00000 0.00001 0.00001 2.54979 R9 2.75104 0.00001 0.00000 0.00003 0.00003 2.75107 R10 2.49752 -0.00001 0.00000 -0.00002 -0.00002 2.49750 R11 2.57375 0.00001 0.00000 0.00003 0.00003 2.57378 R12 2.50111 -0.00001 0.00000 -0.00001 -0.00001 2.50110 R13 2.46175 0.00000 0.00000 0.00001 0.00001 2.46176 R14 2.61614 -0.00000 0.00000 -0.00001 -0.00001 2.61613 R15 2.18564 0.00001 0.00000 0.00001 0.00001 2.18566 R16 2.03994 -0.00000 0.00000 -0.00000 -0.00000 2.03994 R17 2.03831 -0.00000 0.00000 -0.00001 -0.00001 2.03831 R18 2.95232 -0.00000 0.00000 -0.00001 -0.00001 2.95230 R19 2.05836 -0.00000 0.00000 -0.00000 -0.00000 2.05836 R20 2.05689 -0.00000 0.00000 -0.00001 -0.00001 2.05688 R21 2.97737 0.00001 0.00000 0.00009 0.00009 2.97746 R22 2.89678 -0.00000 0.00000 -0.00002 -0.00002 2.89677 R23 2.91469 -0.00000 0.00000 -0.00002 -0.00002 2.91467 R24 2.85488 -0.00000 0.00000 -0.00002 -0.00002 2.85486 R25 2.06147 -0.00000 0.00000 -0.00001 -0.00001 2.06146 R26 2.06143 -0.00000 0.00000 -0.00001 -0.00001 2.06142 R27 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R28 2.06182 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R29 2.59104 0.00000 0.00000 0.00000 0.00000 2.59105 R30 2.03715 -0.00000 0.00000 -0.00000 -0.00000 2.03715 R31 2.78448 0.00000 0.00000 0.00001 0.00001 2.78449 R32 2.69994 -0.00001 0.00000 -0.00001 -0.00001 2.69993 R33 2.65490 0.00000 0.00000 0.00000 0.00000 2.65490 R34 2.65300 0.00000 0.00000 0.00001 0.00001 2.65301 R35 2.61872 0.00000 0.00000 0.00001 0.00001 2.61872 R36 2.04599 -0.00000 0.00000 -0.00001 -0.00001 2.04599 R37 2.65302 0.00000 0.00000 0.00000 0.00000 2.65302 R38 2.04596 -0.00000 0.00000 -0.00001 -0.00001 2.04595 R39 2.65007 0.00000 0.00000 0.00001 0.00001 2.65007 R40 2.62186 0.00000 0.00000 0.00000 0.00000 2.62186 R41 2.04620 -0.00000 0.00000 -0.00001 -0.00001 2.04620 R42 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R43 2.64322 0.00000 0.00000 0.00001 0.00001 2.64323 R44 2.63821 -0.00001 0.00000 -0.00002 -0.00002 2.63819 R45 2.61594 0.00000 0.00000 0.00000 0.00000 2.61594 R46 2.04142 0.00000 0.00000 0.00001 0.00001 2.04143 R47 2.61583 0.00001 0.00000 0.00002 0.00002 2.61586 R48 2.63105 -0.00001 0.00000 -0.00002 -0.00002 2.63103 R49 2.04496 0.00000 0.00000 0.00001 0.00001 2.04497 R50 2.61624 0.00000 0.00000 0.00001 0.00001 2.61626 R51 2.04562 -0.00000 0.00000 -0.00000 -0.00000 2.04561 A1 1.55929 -0.00000 0.00000 -0.00000 -0.00000 1.55929 A2 1.87449 0.00001 0.00000 0.00005 0.00005 1.87453 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11499 -0.00001 0.00000 -0.00008 -0.00008 2.11491 A5 2.26208 0.00001 0.00000 0.00008 0.00008 2.26216 A6 1.79476 -0.00001 0.00000 -0.00001 -0.00001 1.79475 A7 1.79302 -0.00001 0.00000 -0.00002 -0.00002 1.79300 A8 1.96749 -0.00000 0.00000 -0.00000 -0.00000 1.96749 A9 2.00278 0.00001 0.00000 0.00001 0.00001 2.00280 A10 2.12570 -0.00000 0.00000 0.00001 0.00001 2.12571 A11 2.15468 -0.00000 0.00000 -0.00002 -0.00002 2.15466 A12 1.92812 0.00000 0.00000 0.00001 0.00001 1.92813 A13 2.15040 -0.00000 0.00000 -0.00004 -0.00004 2.15036 A14 2.20462 0.00000 0.00000 0.00004 0.00004 2.20465 A15 1.98745 0.00000 0.00000 -0.00002 -0.00002 1.98744 A16 1.89275 0.00000 0.00000 0.00006 0.00006 1.89281 A17 1.85386 -0.00000 0.00000 -0.00007 -0.00007 1.85379 A18 1.92750 -0.00000 0.00000 0.00004 0.00004 1.92754 A19 1.90767 -0.00000 0.00000 -0.00001 -0.00001 1.90766 A20 1.89115 -0.00000 0.00000 -0.00000 -0.00000 1.89115 A21 1.91493 -0.00000 0.00000 -0.00002 -0.00002 1.91491 A22 1.92469 -0.00000 0.00000 0.00000 0.00000 1.92469 A23 1.86623 0.00001 0.00000 0.00005 0.00005 1.86628 A24 1.90032 0.00000 0.00000 -0.00001 -0.00001 1.90031 A25 1.92505 -0.00000 0.00000 -0.00000 -0.00000 1.92504 A26 1.93258 -0.00000 0.00000 -0.00002 -0.00002 1.93256 A27 1.95990 -0.00000 0.00000 -0.00001 -0.00001 1.95989 A28 1.93520 -0.00001 0.00000 -0.00005 -0.00005 1.93514 A29 1.87855 0.00000 0.00000 0.00002 0.00002 1.87857 A30 1.91339 0.00001 0.00000 0.00006 0.00006 1.91345 A31 1.89266 -0.00000 0.00000 -0.00001 -0.00001 1.89265 A32 1.88170 -0.00000 0.00000 -0.00000 -0.00000 1.88170 A33 1.93523 0.00001 0.00000 0.00005 0.00005 1.93528 A34 1.91887 -0.00000 0.00000 -0.00003 -0.00003 1.91884 A35 1.93313 -0.00000 0.00000 -0.00002 -0.00002 1.93311 A36 1.89260 -0.00000 0.00000 -0.00001 -0.00001 1.89259 A37 1.89598 0.00000 0.00000 0.00002 0.00002 1.89600 A38 1.88683 0.00000 0.00000 -0.00001 -0.00001 1.88681 A39 1.97942 0.00000 0.00000 0.00000 0.00000 1.97943 A40 2.13562 -0.00000 0.00000 -0.00000 -0.00000 2.13561 A41 2.16790 0.00000 0.00000 0.00000 0.00000 2.16790 A42 1.93129 0.00000 0.00000 0.00001 0.00001 1.93130 A43 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A44 2.25145 -0.00000 0.00000 -0.00001 -0.00001 2.25144 A45 1.98723 -0.00000 0.00000 -0.00000 -0.00000 1.98723 A46 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 A47 2.20603 -0.00000 0.00000 -0.00001 -0.00001 2.20602 A48 2.11568 0.00000 0.00000 0.00001 0.00001 2.11568 A49 2.09815 -0.00000 0.00000 -0.00001 -0.00001 2.09814 A50 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A51 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A52 2.09995 -0.00000 0.00000 0.00000 0.00000 2.09995 A53 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A54 2.09252 -0.00000 0.00000 -0.00001 -0.00001 2.09251 A55 2.09755 -0.00000 0.00000 -0.00001 -0.00001 2.09754 A56 2.09310 0.00000 0.00000 0.00001 0.00001 2.09311 A57 2.09603 -0.00000 0.00000 -0.00001 -0.00001 2.09602 A58 2.09800 -0.00000 0.00000 -0.00001 -0.00001 2.09799 A59 2.08915 0.00000 0.00000 0.00002 0.00002 2.08917 A60 2.09295 -0.00000 0.00000 -0.00001 -0.00001 2.09293 A61 2.09296 0.00000 0.00000 0.00001 0.00001 2.09297 A62 2.09727 0.00000 0.00000 0.00000 0.00000 2.09728 A63 2.11082 0.00000 0.00000 0.00000 0.00000 2.11083 A64 2.08513 -0.00000 0.00000 -0.00001 -0.00001 2.08511 A65 2.08722 0.00000 0.00000 0.00001 0.00001 2.08723 A66 2.10025 0.00001 0.00000 0.00001 0.00001 2.10026 A67 2.14932 -0.00001 0.00000 -0.00001 -0.00001 2.14931 A68 2.03357 -0.00000 0.00000 -0.00000 -0.00000 2.03357 A69 2.09308 0.00000 0.00000 0.00002 0.00002 2.09310 A70 2.09031 0.00000 0.00000 0.00001 0.00001 2.09032 A71 2.09980 -0.00000 0.00000 -0.00003 -0.00003 2.09977 A72 2.06516 0.00000 0.00000 0.00001 0.00001 2.06518 A73 2.07132 0.00000 0.00000 0.00002 0.00002 2.07134 A74 2.14670 -0.00001 0.00000 -0.00004 -0.00004 2.14667 A75 2.05569 0.00000 0.00000 0.00002 0.00002 2.05570 A76 2.10690 -0.00000 0.00000 -0.00001 -0.00001 2.10690 A77 2.12059 -0.00000 0.00000 -0.00001 -0.00001 2.12058 A78 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 A79 2.11734 -0.00000 0.00000 -0.00001 -0.00001 2.11733 A80 2.08538 0.00000 0.00000 0.00001 0.00001 2.08539 A81 2.08261 -0.00000 0.00000 0.00000 0.00000 2.08261 A82 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 A83 2.15686 0.00000 0.00000 -0.00000 -0.00000 2.15686 A84 3.14083 -0.00000 0.00000 -0.00002 -0.00002 3.14081 A85 3.14261 0.00000 0.00000 0.00002 0.00002 3.14262 D1 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D2 3.11746 -0.00000 0.00000 0.00002 0.00002 3.11749 D3 0.00633 0.00000 0.00000 -0.00000 -0.00000 0.00633 D4 -3.11874 -0.00000 0.00000 -0.00003 -0.00003 -3.11877 D5 1.30758 0.00000 0.00000 0.00014 0.00014 1.30772 D6 -0.78551 0.00000 0.00000 0.00017 0.00017 -0.78534 D7 -2.88784 -0.00000 0.00000 0.00016 0.00016 -2.88768 D8 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D9 -3.13931 -0.00000 0.00000 -0.00007 -0.00007 -3.13938 D10 0.00331 0.00000 0.00000 0.00001 0.00001 0.00332 D11 -3.12855 0.00000 0.00000 0.00004 0.00004 -3.12851 D12 3.13826 0.00000 0.00000 0.00009 0.00009 3.13835 D13 0.00641 0.00000 0.00000 0.00012 0.00012 0.00652 D14 -1.62782 -0.00000 0.00000 -0.00051 -0.00051 -1.62833 D15 2.50201 -0.00000 0.00000 -0.00059 -0.00059 2.50141 D16 0.47256 -0.00000 0.00000 -0.00058 -0.00058 0.47198 D17 1.52109 0.00000 0.00000 -0.00060 -0.00060 1.52050 D18 -0.63226 -0.00000 0.00000 -0.00068 -0.00068 -0.63294 D19 -2.66171 -0.00000 0.00000 -0.00067 -0.00067 -2.66238 D20 0.00301 -0.00000 0.00000 -0.00001 -0.00001 0.00300 D21 3.13752 0.00000 0.00000 0.00001 0.00001 3.13753 D22 -0.00112 0.00000 0.00000 0.00002 0.00002 -0.00110 D23 -3.13549 0.00000 0.00000 -0.00001 -0.00001 -3.13550 D24 -0.00136 -0.00000 0.00000 -0.00002 -0.00002 -0.00138 D25 3.13013 -0.00000 0.00000 -0.00004 -0.00004 3.13008 D26 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D27 -3.12257 0.00000 0.00000 -0.00002 -0.00002 -3.12259 D28 0.00968 -0.00000 0.00000 -0.00000 -0.00000 0.00967 D29 3.13729 -0.00000 0.00000 -0.00002 -0.00002 3.13727 D30 0.94691 0.00000 0.00000 -0.00020 -0.00020 0.94672 D31 3.05480 -0.00000 0.00000 -0.00021 -0.00021 3.05459 D32 -1.10449 -0.00000 0.00000 -0.00025 -0.00025 -1.10474 D33 3.08126 0.00000 0.00000 -0.00010 -0.00010 3.08116 D34 -1.09404 0.00000 0.00000 -0.00012 -0.00012 -1.09415 D35 1.02986 -0.00000 0.00000 -0.00015 -0.00015 1.02970 D36 -1.12296 0.00000 0.00000 -0.00009 -0.00009 -1.12305 D37 0.98493 0.00000 0.00000 -0.00010 -0.00010 0.98482 D38 3.10882 -0.00000 0.00000 -0.00014 -0.00014 3.10868 D39 -1.08773 -0.00000 0.00000 -0.00003 -0.00003 -1.08776 D40 1.05943 -0.00000 0.00000 -0.00001 -0.00001 1.05943 D41 3.11364 -0.00000 0.00000 -0.00003 -0.00003 3.11361 D42 3.09357 -0.00000 0.00000 -0.00000 -0.00000 3.09357 D43 -1.04245 0.00000 0.00000 0.00002 0.00002 -1.04243 D44 1.01175 -0.00000 0.00000 0.00000 0.00000 1.01176 D45 0.97427 0.00000 0.00000 0.00002 0.00002 0.97429 D46 3.12143 0.00001 0.00000 0.00005 0.00005 3.12148 D47 -1.10755 0.00000 0.00000 0.00003 0.00003 -1.10752 D48 -0.01599 0.00000 0.00000 0.00004 0.00004 -0.01596 D49 3.13592 0.00000 0.00000 0.00006 0.00006 3.13598 D50 2.06525 0.00000 0.00000 0.00004 0.00004 2.06530 D51 -1.06602 0.00000 0.00000 0.00006 0.00006 -1.06595 D52 -2.11327 -0.00000 0.00000 0.00001 0.00001 -2.11326 D53 1.03864 -0.00000 0.00000 0.00003 0.00003 1.03868 D54 1.03246 -0.00000 0.00000 0.00006 0.00006 1.03252 D55 3.12515 -0.00000 0.00000 0.00007 0.00007 3.12522 D56 -1.07386 -0.00000 0.00000 0.00002 0.00002 -1.07384 D57 -1.12691 0.00000 0.00000 0.00009 0.00009 -1.12682 D58 0.96577 0.00000 0.00000 0.00010 0.00010 0.96588 D59 3.04995 0.00000 0.00000 0.00005 0.00005 3.05001 D60 3.10601 0.00000 0.00000 0.00007 0.00007 3.10608 D61 -1.08449 0.00000 0.00000 0.00008 0.00008 -1.08441 D62 0.99969 -0.00000 0.00000 0.00003 0.00003 0.99972 D63 2.32370 -0.00000 0.00000 -0.00025 -0.00025 2.32345 D64 -0.84348 -0.00000 0.00000 -0.00022 -0.00022 -0.84371 D65 -1.78569 -0.00000 0.00000 -0.00026 -0.00026 -1.78595 D66 1.33031 -0.00000 0.00000 -0.00024 -0.00024 1.33008 D67 0.27142 -0.00000 0.00000 -0.00024 -0.00024 0.27117 D68 -2.89577 -0.00000 0.00000 -0.00022 -0.00022 -2.89598 D69 -0.01026 0.00000 0.00000 0.00001 0.00001 -0.01026 D70 -3.13678 0.00000 0.00000 0.00002 0.00002 -3.13676 D71 3.11298 0.00000 0.00000 0.00003 0.00003 3.11301 D72 -0.01353 0.00000 0.00000 0.00005 0.00005 -0.01348 D73 2.92270 0.00000 0.00000 0.00017 0.00017 2.92287 D74 -0.22214 0.00000 0.00000 0.00017 0.00017 -0.22197 D75 -0.23477 0.00000 0.00000 0.00016 0.00016 -0.23462 D76 2.90358 -0.00000 0.00000 0.00015 0.00015 2.90373 D77 3.13038 -0.00000 0.00000 0.00001 0.00001 3.13039 D78 -0.02454 0.00000 0.00000 0.00003 0.00003 -0.02450 D79 -0.00802 0.00000 0.00000 0.00001 0.00001 -0.00801 D80 3.12025 0.00000 0.00000 0.00004 0.00004 3.12028 D81 -3.13202 0.00000 0.00000 -0.00000 -0.00000 -3.13202 D82 0.00259 0.00000 0.00000 -0.00000 -0.00000 0.00258 D83 0.00641 -0.00000 0.00000 -0.00001 -0.00001 0.00641 D84 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D85 0.00438 0.00000 0.00000 -0.00000 -0.00000 0.00437 D86 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D87 -3.12410 -0.00000 0.00000 -0.00003 -0.00003 -3.12413 D88 0.01023 -0.00000 0.00000 -0.00002 -0.00002 0.01021 D89 3.14069 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D90 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00100 D91 0.00634 -0.00000 0.00000 -0.00002 -0.00002 0.00632 D92 -3.13335 -0.00000 0.00000 -0.00001 -0.00001 -3.13336 D93 3.14092 0.00000 0.00000 0.00002 0.00002 3.14093 D94 0.00134 0.00000 0.00000 0.00002 0.00002 0.00135 D95 -0.00258 0.00000 0.00000 0.00001 0.00001 -0.00257 D96 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D97 -0.00119 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D98 -3.13579 -0.00000 0.00000 -0.00001 -0.00001 -3.13580 D99 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D100 0.00378 -0.00000 0.00000 -0.00001 -0.00001 0.00378 D101 -3.13300 0.00000 0.00000 0.00002 0.00002 -3.13298 D102 0.00961 0.00000 0.00000 0.00005 0.00005 0.00966 D103 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D104 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D105 -0.00720 0.00000 0.00000 -0.00001 -0.00001 -0.00720 D106 3.13395 -0.00000 0.00000 -0.00001 -0.00001 3.13394 D107 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13882 D108 0.00231 0.00000 0.00000 0.00001 0.00001 0.00232 D109 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14114 D110 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00058 D111 -0.00146 -0.00000 0.00000 -0.00004 -0.00004 -0.00150 D112 3.14001 -0.00000 0.00000 -0.00004 -0.00004 3.13997 D113 -3.14068 0.00000 0.00000 0.00001 0.00001 -3.14066 D114 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D115 0.00103 0.00000 0.00000 0.00002 0.00002 0.00105 D116 -3.14096 0.00000 0.00000 0.00001 0.00001 -3.14095 D117 0.00016 -0.00000 0.00000 -0.00001 -0.00001 0.00015 D118 -3.14087 -0.00000 0.00000 -0.00002 -0.00002 -3.14089 D119 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14103 D120 0.00112 -0.00000 0.00000 -0.00001 -0.00001 0.00112 D121 3.13927 -0.00000 0.00000 -0.00001 -0.00001 3.13926 D122 -0.00188 -0.00000 0.00000 -0.00001 -0.00001 -0.00189 D123 -0.00288 -0.00000 0.00000 0.00000 0.00000 -0.00288 D124 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-8.907943D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7499 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7249 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3679 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3601 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4165 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9756 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3604 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3493 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4558 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3027 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3844 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1566 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0892 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5756 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4735 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4287 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4049 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4039 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4039 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4024 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3843 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0822 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3406 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.4029 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2114 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.1753 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6122 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8315 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7315 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7288 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7517 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7943 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4527 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4735 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2065 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3174 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8717 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.45 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2143 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.44 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3006 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3548 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7164 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2768 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.93 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8796 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2968 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7278 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2935 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8755 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6342 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6324 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4408 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8134 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8836 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9416 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7591 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4374 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6327 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1065 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4127 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3616 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.2115 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6553 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3388 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.9978 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8596 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7391 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3957 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2198 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2145 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5655 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.983 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3183 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6945 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8919 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1803 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9265 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0931 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2062 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7006 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9163 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9186 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1651 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9414 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4681 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5893 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3363 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1464 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5149 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9259 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7663 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3078 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.3258 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6792 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.995 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7831 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7164 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5005 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2021 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3139 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.484 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3246 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0964 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5789 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9552 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0591 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0611 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6189 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3626 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.6922 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 74.9267 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.9967 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.4518 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2116 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8734 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1901 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.2507 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.8145 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3736 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.2964 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.3204 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.0422 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.1182 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.265 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.5432 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.172 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7672 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0633 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6509 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0789 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3404 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2593 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9111 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5541 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7524 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.2429 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0151 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.2968 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.5374 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.6904 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9977 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.346 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.4262 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.1144 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.3241 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.7006 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.3968 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.2485 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.7268 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.9694 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.8229 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.8476 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.4562 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9142 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6784 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3327 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0747 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0808 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5118 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.1593 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0617 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5264 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5619 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3406 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7525 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9654 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1322 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2797 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.124 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3408 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3274 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2079 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5371 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9277 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5877 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7228 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.3626 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.7726 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 167.4683 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.7177 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.4426 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 166.3714 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3581 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.404 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4589 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.7791 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4518 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1481 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.367 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9669 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2505 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.835 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9995 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.585 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9476 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0572 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.362 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5284 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9623 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0776 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1474 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9679 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0686 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.668 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8158 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2164 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5065 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5532 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0609 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9988 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4128 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5614 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8412 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.133 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9741 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.033 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.086 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.907 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9468 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0299 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0603 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.963 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0085 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9596 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.968 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.064 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8665 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1082 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1648 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8604 -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 0.470127D+01 0.119494D+02 0.398590D+02 x -0.453434D+01 -0.115252D+02 -0.384438D+02 y 0.320738D+00 0.815235D+00 0.271933D+01 z -0.119948D+01 -0.304878D+01 -0.101696D+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 0.410734D+03 0.608644D+02 0.677208D+02 aniso 0.247889D+03 0.367334D+02 0.408714D+02 xx 0.439278D+03 0.650943D+02 0.724272D+02 yx -0.643910D+02 -0.954176D+01 -0.106166D+02 yy 0.322447D+03 0.477818D+02 0.531644D+02 zx 0.461848D+02 0.684388D+01 0.761484D+01 zy -0.900812D+02 -0.133487D+02 -0.148524D+02 zz 0.470475D+03 0.697172D+02 0.775709D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.95220401 -15.76983313 3.13591872 9 -4.88134572 -20.49403010 3.71924221 9 2.21692824 -17.71410322 -3.17925481 8 -6.79058536 -16.60359255 -3.09892006 7 -7.56220962 -22.02176040 -3.00654657 7 -8.73205012 -21.88904066 -5.29180624 7 -5.70602645 -24.90310180 -5.34546613 7 -11.38556310 -14.67600813 -1.31529830 7 -19.57972528 -9.52211840 -12.03725805 6 -7.55253237 -23.64355715 -6.62146656 6 -5.77051414 -23.83422376 -3.08517651 6 -8.30165286 -20.37547753 -0.93020657 6 -6.71721746 -17.89065223 -0.75303100 6 -7.85175224 -16.17605802 1.40050153 6 -6.31565093 -13.72996992 1.79095729 6 -10.57539090 -15.52062699 0.85045062 6 -15.10795369 -14.65147820 0.96169589 6 -13.95407668 -14.17913097 -1.30963800 6 -18.63335577 -10.31270388 -10.23270921 6 -15.17658098 -13.20005163 -3.61185438 6 -17.82041723 -13.13806431 -3.84591903 6 -18.96078593 -12.19223301 -6.00523282 6 -17.46617693 -11.28769528 -8.00184228 6 -14.82474220 -11.34998426 -7.79739276 6 -13.70330441 -12.29779431 -5.62525976 6 -3.93823561 -18.50705357 -0.21576688 6 -2.06062644 -17.82426612 -1.94637412 6 0.44183436 -18.40596889 -1.45399607 6 1.21460919 -19.65636654 0.70977640 6 -0.63188035 -20.35003127 2.45095561 6 -3.13469488 -19.77019505 1.95654998 1 -8.04540012 -24.03414177 -8.56205695 1 -4.59674765 -24.31366292 -1.48920310 1 -8.45414557 -15.82317491 -3.24777892 1 -7.80575783 -17.26162341 3.15238421 1 -17.05781229 -14.38634828 1.48869279 1 -19.00755392 -13.85468728 -2.34150817 1 -21.00051564 -12.16078703 -6.16163428 1 -13.66554539 -10.65499563 -9.33368773 1 -11.66537185 -12.33168267 -5.47408059 1 -2.57191708 -16.84274105 -3.66177555 1 3.19132181 -20.07513404 1.02459687 1 -0.14816986 -21.33070910 4.17978068 1 -8.16632816 -21.44095593 0.82572193 1 -10.27741888 -19.90068676 -1.24912106 1 -6.25536126 -12.61567269 0.05769853 1 -7.18069360 -12.58479609 3.27316164 1 -4.38279519 -14.16415819 2.36249035 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.470127D+01 0.119494D+02 0.398590D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.470127D+01 0.119494D+02 0.398590D+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 0.410734D+03 0.608644D+02 0.677208D+02 aniso 0.247889D+03 0.367334D+02 0.408714D+02 xx 0.452279D+03 0.670209D+02 0.745708D+02 yx -0.597810D+02 -0.885864D+01 -0.985656D+01 yy 0.304816D+03 0.451690D+02 0.502573D+02 zx 0.564234D+02 0.836108D+01 0.930296D+01 zy -0.719820D+02 -0.106666D+02 -0.118682D+02 zz 0.475106D+03 0.704034D+02 0.783344D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9371920267,8. 0679788799,6.7565906266\F,-1.9983339505,10.8036102985,2.7291167068\F,2 .4177543067,9.2858621127,-0.0627265995\O,1.112125355,8.4533943526,4.48 36650209\N,1.1095976704,11.2918610365,5.0606306283\N,2.1120448525,11.1 069314568,5.9614547164\N,2.6375441189,12.7780012224,4.5330673776\N,-0. 4810948372,7.3740605538,6.5184832651\N,3.7258786103,4.0424380621,11.96 22374514\C,3.0009289184,12.0166572415,5.6023080718\C,1.4454320073,12.2 942858721,4.2222206914\C,-0.0971004341,10.4783633446,5.0982634727\C,-0 .0394332743,9.2186791387,4.1759564912\C,-1.341542974,8.3609927382,4.40 23511605\C,-1.3982775193,7.1280903978,3.477315985\C,-1.4520614578,7.92 00212078,5.8430666689\C,-2.1538071761,7.3400649863,8.1100358633\C,-0.8 495946768,7.0410470806,7.8107199909\C,2.9564211325,4.5506497438,11.264 1237546\C,0.1308132306,6.4078309528,8.7101567857\C,-0.1135863233,6.293 3535594,10.0889042176\C,0.8060588002,5.6851040734,10.9283264079\C,2.00 47374532,5.1775998872,10.4024100381\C,2.2639316459,5.2911005244,9.0288 976704\C,1.3352055469,5.9003308498,8.1974782544\C,0.0841093773,9.64014 73555,2.7073117946\C,1.2056375545,9.2697819085,1.9580082362\C,1.313249 9935,9.663664659,0.6353042167\C,0.349426857,10.4224490658,-0.006108720 1\C,-0.772932706,10.7997941888,0.7262770677\C,-0.8795069628,10.4068124 932,2.0495027642\H,3.9347080884,12.1388457744,6.1299704684\H,0.8049451 225,12.6372350526,3.4249737187\H,0.9385816461,7.9904212106,5.324649849 5\H,-2.19926713,8.9978422316,4.1815386261\H,-2.6972206507,7.1652166292 ,9.0244970663\H,-1.0241492321,6.69254673,10.5175599371\H,0.605616619,5 .6062917407,11.9893618708\H,3.1875409081,4.901387078,8.6195880005\H,1. 5381347142,5.9801924437,7.1381532989\H,1.983893731,8.6761926301,2.4151 331747\H,0.4711271939,10.7094341216,-1.0423865509\H,-1.5618414878,11.3 926562746,0.2813857461\H,-0.9452106287,11.1072469842,4.8305863641\H,-0 .2181357878,10.1617204505,6.1325883368\H,-0.5362974538,6.4797140029,3. 6403305747\H,-2.305037902,6.5538506248,3.6773613722\H,-1.4131798625,7. 4312567762,2.4293190686\\Version=ES64L-G16RevA.03\HF=-1795.822691\RMSD =2.486e-09\RMSF=5.611e-06\ZeroPoint=0.3556522\Thermal=0.3823541\Dipole =-4.5343445,0.3207383,-1.199481\DipoleDeriv=-0.2876835,0.0446366,0.242 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KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 1 days 0 hours 23 minutes 56.2 seconds. Elapsed time: 0 days 6 hours 6 minutes 28.7 seconds. File lengths (MBytes): RWF= 2756 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 22:22:22 2024.