Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96220.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= 96222. 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 16-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=methanol) ------------------------------------------------------------------ 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=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.02214 SCF Done: E(RB3LYP) = -1795.82642926 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90291 -24.70869 -24.70373 -19.13646 -14.41381 Alpha occ. eigenvalues -- -14.35153 -14.33883 -14.32962 -14.32038 -10.27838 Alpha occ. eigenvalues -- -10.27462 -10.27346 -10.26249 -10.24989 -10.23494 Alpha occ. eigenvalues -- -10.23295 -10.23070 -10.23012 -10.22935 -10.22151 Alpha occ. eigenvalues -- -10.21762 -10.21641 -10.21452 -10.20747 -10.20704 Alpha occ. eigenvalues -- -10.20374 -10.20204 -10.20002 -10.19924 -10.19748 Alpha occ. eigenvalues -- -10.17354 -7.98899 -5.95162 -5.94793 -5.94535 Alpha occ. eigenvalues -- -1.24487 -1.24312 -1.09545 -1.05349 -0.99297 Alpha occ. eigenvalues -- -0.93217 -0.92215 -0.89389 -0.89227 -0.85992 Alpha occ. eigenvalues -- -0.83684 -0.82174 -0.81301 -0.79051 -0.77756 Alpha occ. eigenvalues -- -0.77223 -0.75483 -0.74286 -0.68903 -0.67324 Alpha occ. eigenvalues -- -0.65701 -0.64914 -0.64066 -0.64049 -0.62140 Alpha occ. eigenvalues -- -0.61071 -0.60396 -0.57468 -0.57336 -0.55907 Alpha occ. eigenvalues -- -0.55391 -0.55055 -0.53497 -0.53002 -0.51154 Alpha occ. eigenvalues -- -0.50539 -0.49452 -0.49340 -0.48558 -0.48316 Alpha occ. eigenvalues -- -0.47551 -0.47154 -0.46312 -0.45715 -0.45544 Alpha occ. eigenvalues -- -0.44810 -0.44687 -0.44520 -0.44088 -0.43749 Alpha occ. eigenvalues -- -0.43082 -0.41991 -0.41603 -0.41526 -0.40390 Alpha occ. eigenvalues -- -0.39652 -0.39208 -0.39065 -0.38459 -0.38067 Alpha occ. eigenvalues -- -0.37589 -0.37409 -0.36746 -0.36531 -0.35528 Alpha occ. eigenvalues -- -0.35259 -0.34910 -0.31686 -0.31094 -0.30594 Alpha occ. eigenvalues -- -0.30041 -0.29898 -0.29813 -0.28386 -0.28144 Alpha occ. eigenvalues -- -0.27756 -0.26158 -0.24505 Alpha virt. eigenvalues -- -0.08031 -0.05108 -0.04237 -0.03398 -0.02515 Alpha virt. eigenvalues -- -0.01828 -0.01241 -0.00860 -0.00035 0.00397 Alpha virt. eigenvalues -- 0.00737 0.00804 0.01084 0.01135 0.01400 Alpha virt. eigenvalues -- 0.02087 0.02257 0.02369 0.02627 0.02865 Alpha virt. eigenvalues -- 0.02994 0.03423 0.03974 0.04295 0.04461 Alpha virt. eigenvalues -- 0.05074 0.05192 0.05453 0.05555 0.06058 Alpha virt. eigenvalues -- 0.06215 0.06439 0.07021 0.07209 0.07355 Alpha virt. eigenvalues -- 0.07693 0.07932 0.08279 0.08396 0.08751 Alpha virt. eigenvalues -- 0.09125 0.09270 0.09839 0.09923 0.10036 Alpha virt. eigenvalues -- 0.10310 0.10416 0.10632 0.10835 0.11103 Alpha virt. eigenvalues -- 0.11328 0.11614 0.11825 0.12050 0.12144 Alpha virt. eigenvalues -- 0.12418 0.12591 0.12747 0.12804 0.12996 Alpha virt. eigenvalues -- 0.13071 0.13313 0.13456 0.13546 0.13681 Alpha virt. eigenvalues -- 0.13962 0.14090 0.14382 0.14556 0.14901 Alpha virt. eigenvalues -- 0.14983 0.15080 0.15476 0.15569 0.15810 Alpha virt. eigenvalues -- 0.15985 0.16266 0.16326 0.16490 0.16799 Alpha virt. eigenvalues -- 0.17109 0.17278 0.17383 0.17654 0.17960 Alpha virt. eigenvalues -- 0.18386 0.18554 0.18675 0.18797 0.18899 Alpha virt. eigenvalues -- 0.19195 0.19378 0.19841 0.19963 0.20221 Alpha virt. eigenvalues -- 0.20509 0.20611 0.20808 0.21004 0.21207 Alpha virt. eigenvalues -- 0.21786 0.21986 0.22073 0.22345 0.22588 Alpha virt. eigenvalues -- 0.22832 0.22996 0.23274 0.23483 0.23659 Alpha virt. eigenvalues -- 0.24220 0.24383 0.24404 0.24540 0.24923 Alpha virt. eigenvalues -- 0.25030 0.25271 0.25379 0.25622 0.25832 Alpha virt. eigenvalues -- 0.26206 0.26354 0.26485 0.26716 0.26862 Alpha virt. eigenvalues -- 0.27145 0.27215 0.27362 0.27584 0.27900 Alpha virt. eigenvalues -- 0.28046 0.28302 0.28349 0.28882 0.29021 Alpha virt. eigenvalues -- 0.29257 0.29444 0.29653 0.29943 0.30186 Alpha virt. eigenvalues -- 0.30457 0.30690 0.30977 0.31168 0.31514 Alpha virt. eigenvalues -- 0.31672 0.31842 0.32255 0.32525 0.32906 Alpha virt. eigenvalues -- 0.33050 0.33346 0.33712 0.33860 0.34316 Alpha virt. eigenvalues -- 0.34533 0.34774 0.35220 0.35363 0.35687 Alpha virt. eigenvalues -- 0.36150 0.36399 0.36628 0.36882 0.37132 Alpha virt. eigenvalues -- 0.37644 0.37916 0.38313 0.38806 0.39113 Alpha virt. eigenvalues -- 0.39374 0.40012 0.40437 0.41057 0.41322 Alpha virt. eigenvalues -- 0.41505 0.42008 0.42380 0.42685 0.42974 Alpha virt. eigenvalues -- 0.43547 0.44153 0.44599 0.44822 0.45228 Alpha virt. eigenvalues -- 0.45738 0.46234 0.46339 0.47003 0.47716 Alpha virt. eigenvalues -- 0.48060 0.48831 0.49287 0.50162 0.50749 Alpha virt. eigenvalues -- 0.51195 0.52280 0.52442 0.53034 0.53817 Alpha virt. eigenvalues -- 0.54162 0.54514 0.55022 0.55402 0.55659 Alpha virt. eigenvalues -- 0.56836 0.57107 0.57379 0.57955 0.58320 Alpha virt. eigenvalues -- 0.58667 0.58873 0.59144 0.59760 0.60080 Alpha virt. eigenvalues -- 0.60187 0.60949 0.61068 0.61689 0.61982 Alpha virt. eigenvalues -- 0.62138 0.63226 0.63395 0.63535 0.63776 Alpha virt. eigenvalues -- 0.64460 0.64800 0.65051 0.65685 0.66218 Alpha virt. eigenvalues -- 0.66322 0.66590 0.67093 0.67358 0.68260 Alpha virt. eigenvalues -- 0.68549 0.69040 0.69565 0.69984 0.70310 Alpha virt. eigenvalues -- 0.70489 0.71243 0.71859 0.72179 0.72513 Alpha virt. eigenvalues -- 0.72588 0.73507 0.74275 0.74777 0.75052 Alpha virt. eigenvalues -- 0.75614 0.76349 0.76481 0.76937 0.76961 Alpha virt. eigenvalues -- 0.77233 0.77984 0.78211 0.78723 0.79198 Alpha virt. eigenvalues -- 0.79808 0.80468 0.80898 0.81094 0.81836 Alpha virt. eigenvalues -- 0.81931 0.83120 0.83365 0.83836 0.84740 Alpha virt. eigenvalues -- 0.85075 0.85659 0.86195 0.86492 0.87311 Alpha virt. eigenvalues -- 0.87813 0.88245 0.88334 0.88541 0.88809 Alpha virt. eigenvalues -- 0.89524 0.89658 0.89993 0.90522 0.91084 Alpha virt. eigenvalues -- 0.91375 0.91955 0.92656 0.94033 0.94078 Alpha virt. eigenvalues -- 0.94425 0.94900 0.95318 0.95642 0.96028 Alpha virt. eigenvalues -- 0.96185 0.97230 0.97421 0.97691 0.98709 Alpha virt. eigenvalues -- 0.99279 0.99427 0.99761 1.00131 1.00320 Alpha virt. eigenvalues -- 1.01252 1.02060 1.02831 1.03234 1.03593 Alpha virt. eigenvalues -- 1.04046 1.04341 1.05202 1.05287 1.05743 Alpha virt. eigenvalues -- 1.05983 1.06856 1.07067 1.07609 1.08359 Alpha virt. eigenvalues -- 1.08829 1.09448 1.11380 1.11555 1.12919 Alpha virt. eigenvalues -- 1.12925 1.13710 1.13988 1.14922 1.15749 Alpha virt. eigenvalues -- 1.17654 1.18076 1.18751 1.19443 1.22290 Alpha virt. eigenvalues -- 1.22904 1.24802 1.25066 1.26599 1.27330 Alpha virt. eigenvalues -- 1.27450 1.28414 1.28972 1.29421 1.29933 Alpha virt. eigenvalues -- 1.31154 1.31503 1.32947 1.33472 1.34153 Alpha virt. eigenvalues -- 1.34314 1.36092 1.36266 1.38257 1.39916 Alpha virt. eigenvalues -- 1.40680 1.42137 1.42814 1.44162 1.44191 Alpha virt. eigenvalues -- 1.44984 1.45507 1.46644 1.47003 1.48386 Alpha virt. eigenvalues -- 1.49028 1.49741 1.50617 1.50743 1.51322 Alpha virt. eigenvalues -- 1.51510 1.51933 1.52026 1.53253 1.53571 Alpha virt. eigenvalues -- 1.54390 1.54852 1.55357 1.55709 1.57060 Alpha virt. eigenvalues -- 1.57144 1.57564 1.57840 1.59520 1.59983 Alpha virt. eigenvalues -- 1.60570 1.61283 1.61606 1.62317 1.62741 Alpha virt. eigenvalues -- 1.62944 1.63786 1.65094 1.65491 1.66316 Alpha virt. eigenvalues -- 1.67148 1.67640 1.68510 1.68779 1.69359 Alpha virt. eigenvalues -- 1.69682 1.69907 1.70429 1.71582 1.72126 Alpha virt. eigenvalues -- 1.72716 1.73504 1.73795 1.74185 1.74994 Alpha virt. eigenvalues -- 1.75735 1.75887 1.76420 1.76979 1.77251 Alpha virt. eigenvalues -- 1.78480 1.79076 1.79677 1.81184 1.81679 Alpha virt. eigenvalues -- 1.82286 1.83575 1.84937 1.86499 1.87362 Alpha virt. eigenvalues -- 1.88393 1.88710 1.90462 1.90709 1.91242 Alpha virt. eigenvalues -- 1.91596 1.92166 1.92783 1.93062 1.94591 Alpha virt. eigenvalues -- 1.94729 1.95762 1.96123 1.96573 1.96792 Alpha virt. eigenvalues -- 1.97533 1.98206 1.98438 1.99464 2.00435 Alpha virt. eigenvalues -- 2.01602 2.02464 2.04716 2.04964 2.05414 Alpha virt. eigenvalues -- 2.05674 2.07622 2.07727 2.08298 2.08780 Alpha virt. eigenvalues -- 2.09187 2.09516 2.09790 2.10729 2.11747 Alpha virt. eigenvalues -- 2.12802 2.13473 2.14194 2.14606 2.15381 Alpha virt. eigenvalues -- 2.17737 2.17951 2.20398 2.20683 2.22161 Alpha virt. eigenvalues -- 2.22280 2.25138 2.25191 2.26800 2.27384 Alpha virt. eigenvalues -- 2.28869 2.29585 2.30757 2.31613 2.33422 Alpha virt. eigenvalues -- 2.34117 2.34480 2.35236 2.36874 2.38002 Alpha virt. eigenvalues -- 2.39873 2.40961 2.41777 2.43186 2.44145 Alpha virt. eigenvalues -- 2.45042 2.45571 2.45715 2.46223 2.47198 Alpha virt. eigenvalues -- 2.50762 2.53042 2.54037 2.55952 2.57073 Alpha virt. eigenvalues -- 2.59266 2.60239 2.61363 2.61522 2.61589 Alpha virt. eigenvalues -- 2.62573 2.63336 2.63463 2.63571 2.64780 Alpha virt. eigenvalues -- 2.65338 2.66273 2.67506 2.67731 2.68933 Alpha virt. eigenvalues -- 2.69761 2.70375 2.71036 2.71402 2.72693 Alpha virt. eigenvalues -- 2.73616 2.74009 2.74868 2.76009 2.76269 Alpha virt. eigenvalues -- 2.76763 2.76844 2.77847 2.78448 2.78610 Alpha virt. eigenvalues -- 2.80143 2.80382 2.80675 2.81756 2.82135 Alpha virt. eigenvalues -- 2.82689 2.83029 2.84361 2.84926 2.85277 Alpha virt. eigenvalues -- 2.86671 2.88308 2.88665 2.90502 2.90692 Alpha virt. eigenvalues -- 2.91038 2.91866 2.92826 2.93025 2.93778 Alpha virt. eigenvalues -- 2.95260 2.96578 2.97003 2.97829 2.98835 Alpha virt. eigenvalues -- 3.00161 3.00812 3.01637 3.02377 3.05384 Alpha virt. eigenvalues -- 3.06415 3.06938 3.07812 3.08235 3.08958 Alpha virt. eigenvalues -- 3.10400 3.13023 3.13557 3.13945 3.17126 Alpha virt. eigenvalues -- 3.18165 3.18964 3.19477 3.19725 3.20901 Alpha virt. eigenvalues -- 3.23219 3.24052 3.25655 3.27267 3.30376 Alpha virt. eigenvalues -- 3.34768 3.36312 3.37513 3.40780 3.42255 Alpha virt. eigenvalues -- 3.43367 3.47253 3.49581 3.52214 3.53649 Alpha virt. eigenvalues -- 3.54379 3.55188 3.57300 3.58239 3.61082 Alpha virt. eigenvalues -- 3.65833 3.67715 3.68973 3.69798 3.74546 Alpha virt. eigenvalues -- 3.77736 3.79114 3.80362 3.80614 3.82294 Alpha virt. eigenvalues -- 3.82989 3.84140 3.85683 3.88230 3.91070 Alpha virt. eigenvalues -- 3.92200 3.94429 3.95180 3.97194 3.97323 Alpha virt. eigenvalues -- 3.97775 3.98688 4.01135 4.01621 4.03332 Alpha virt. eigenvalues -- 4.04859 4.06096 4.07618 4.08987 4.12614 Alpha virt. eigenvalues -- 4.12956 4.14934 4.17469 4.19557 4.20236 Alpha virt. eigenvalues -- 4.23439 4.25223 4.36180 4.46459 4.47578 Alpha virt. eigenvalues -- 4.59697 4.60982 4.64789 4.80814 4.82419 Alpha virt. eigenvalues -- 4.84509 4.86237 4.88410 5.07250 5.09823 Alpha virt. eigenvalues -- 5.21532 5.43325 5.52448 5.73135 6.33892 Alpha virt. eigenvalues -- 6.38679 6.44645 6.51990 6.71178 6.80734 Alpha virt. eigenvalues -- 8.04237 17.30638 17.48807 17.53800 23.55920 Alpha virt. eigenvalues -- 23.58923 23.75620 23.76649 23.85544 23.85844 Alpha virt. eigenvalues -- 23.88259 23.90455 23.92450 23.93439 23.93828 Alpha virt. eigenvalues -- 23.94698 23.99404 24.01057 24.01215 24.04877 Alpha virt. eigenvalues -- 24.08136 24.08783 24.09394 24.16031 24.17034 Alpha virt. eigenvalues -- 24.44785 35.48272 35.53796 35.64502 35.68402 Alpha virt. eigenvalues -- 35.88185 50.01834 66.80065 66.83431 189.22452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.017297 0.000571 0.000006 -0.029228 -0.028588 0.011096 2 F 0.000571 8.998207 0.000137 -0.001099 -0.004635 0.000251 3 F 0.000006 0.000137 9.154417 0.000591 0.000574 0.000083 4 O -0.029228 -0.001099 0.000591 7.902355 0.004435 0.016212 5 N -0.028588 -0.004635 0.000574 0.004435 7.270335 0.088329 6 N 0.011096 0.000251 0.000083 0.016212 0.088329 7.033683 7 N -0.001110 -0.000364 0.000367 -0.003420 0.039032 -0.035706 8 N -0.132429 -0.000213 -0.000021 0.065082 0.000492 -0.007302 9 N 0.000040 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005361 -0.001794 0.000600 -0.000834 -0.077459 0.192217 11 C 0.010844 0.008963 -0.006526 -0.001881 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-0.023723 -0.136087 0.033782 -0.000550 28 C -5.514317 0.001065 -0.006149 -0.115343 0.017952 -0.000085 29 C 4.184907 -0.000441 0.011115 0.049109 0.015970 0.000009 30 C -11.377863 0.000074 0.008529 -0.049133 0.130792 0.000081 31 C 27.906302 -0.003357 -0.017517 0.244380 0.050259 0.000538 32 H -0.003357 0.470435 0.000230 -0.002407 -0.000354 -0.000001 33 H -0.017517 0.000230 0.481694 0.003460 0.005519 -0.000060 34 H 0.244380 -0.002407 0.003460 0.764407 0.041907 -0.001267 35 H 0.050259 -0.000354 0.005519 0.041907 0.709994 -0.000335 36 H 0.000538 -0.000001 -0.000060 -0.001267 -0.000335 0.436368 37 H 0.000169 -0.000006 0.000012 0.000913 -0.000065 -0.011247 38 H -0.000013 0.000003 0.000000 -0.000292 0.000016 0.001934 39 H -0.000078 -0.000034 0.000004 0.001669 0.000146 -0.000380 40 H -0.006969 0.000277 -0.000090 -0.062488 -0.006059 0.001714 41 H 0.043179 0.000494 -0.003450 -0.045818 -0.008293 0.000049 42 H 0.104873 -0.000010 -0.000329 0.000595 -0.000837 0.000000 43 H -0.468781 0.000004 0.000081 -0.000856 -0.001091 0.000000 44 H 0.246899 -0.000089 -0.016390 0.006094 -0.025726 0.000465 45 H -0.138558 -0.000939 0.003140 -0.004888 0.031609 0.001703 46 H -0.029523 -0.000082 0.000314 0.027039 0.019869 -0.000003 47 H -0.018096 0.000021 -0.000382 -0.011168 -0.041346 0.000124 48 H 0.055440 0.000022 -0.001247 -0.008743 -0.006097 0.000434 37 38 39 40 41 42 1 S 0.035532 -0.001491 -0.000253 0.001696 -0.001570 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000052 0.000740 0.001424 3 F 0.000000 0.000000 -0.000000 0.000004 -0.027367 -0.023699 4 O -0.000093 0.000033 0.000171 0.001847 0.011853 -0.000127 5 N -0.000123 0.000022 0.000163 -0.001307 0.004087 0.000309 6 N 0.000097 0.000012 0.000120 -0.002381 -0.011484 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000053 0.001876 -0.000178 8 N -0.000530 -0.000704 -0.001412 0.013512 -0.005245 -0.000005 9 N 0.000084 -0.000019 0.000995 -0.000659 -0.000000 0.000000 10 C -0.000019 0.000003 -0.000045 0.001384 -0.004160 -0.000002 11 C 0.000205 -0.000001 0.000064 -0.001235 -0.007171 0.000717 12 C 0.000947 -0.000226 0.000955 -0.018550 -0.002263 -0.002212 13 C 0.002082 0.000077 -0.002490 0.067766 0.022793 0.012759 14 C 0.000951 0.000147 0.003055 -0.025872 -0.006934 -0.003817 15 C -0.001690 0.000115 -0.000775 0.027435 0.018143 0.001894 16 C -0.026542 0.000970 -0.001061 0.001553 0.008868 0.001999 17 C -0.089497 0.022965 -0.000814 0.091912 0.003925 0.000039 18 C 0.032136 -0.016506 -0.002483 -0.028579 -0.003871 0.000006 19 C 0.017451 -0.090670 -0.101084 0.041940 0.000050 -0.000000 20 C -0.030353 0.034261 0.067218 -0.127680 -0.002870 0.000010 21 C 0.401068 -0.019199 0.030172 -0.023925 -0.000225 0.000002 22 C 0.036725 0.313777 0.067453 -0.042304 -0.000237 0.000000 23 C -0.012248 -0.012411 -0.022778 -0.093299 -0.000185 -0.000000 24 C -0.034713 0.052241 0.246724 0.136939 0.001022 -0.000007 25 C 0.013402 0.020841 0.006654 0.378134 0.000490 -0.000029 26 C 0.000361 -0.000051 -0.000861 -0.003632 -0.015217 0.097396 27 C 0.000081 0.000009 0.000072 0.005126 0.579266 -0.113839 28 C -0.000013 0.000002 -0.000001 0.004563 -0.219062 -0.225354 29 C 0.000001 -0.000000 -0.000013 -0.000249 -0.223806 0.590577 30 C 0.000005 0.000001 0.000018 0.000186 0.146273 -0.144061 31 C 0.000169 -0.000013 -0.000078 -0.006969 0.043179 0.104873 32 H -0.000006 0.000003 -0.000034 0.000277 0.000494 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000090 -0.003450 -0.000329 34 H 0.000913 -0.000292 0.001669 -0.062488 -0.045818 0.000595 35 H -0.000065 0.000016 0.000146 -0.006059 -0.008293 -0.000837 36 H -0.011247 0.001934 -0.000380 0.001714 0.000049 0.000000 37 H 0.542493 -0.027342 0.003844 -0.007670 0.000005 0.000000 38 H -0.027342 0.494452 -0.004289 0.004715 -0.000001 0.000000 39 H 0.003844 -0.004289 0.498340 -0.031283 -0.000089 0.000000 40 H -0.007670 0.004715 -0.031283 0.576886 0.003075 -0.000004 41 H 0.000005 -0.000001 -0.000089 0.003075 0.516095 -0.006203 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006203 0.484522 43 H -0.000000 0.000000 -0.000000 0.000011 0.003806 -0.019790 44 H 0.000002 -0.000018 -0.000024 0.000039 0.002021 -0.000004 45 H -0.001703 0.000131 0.000131 -0.003894 -0.002044 -0.000215 46 H 0.000172 -0.000041 0.000476 -0.009235 -0.008840 -0.000035 47 H -0.000263 0.000027 -0.000139 0.004235 0.001829 0.000162 48 H -0.000050 0.000003 -0.000007 0.000666 0.003810 -0.000581 43 44 45 46 47 48 1 S 0.000135 -0.019073 -0.103161 0.013902 -0.024517 -0.017902 2 F -0.016350 -0.014677 -0.002123 -0.001999 0.002065 -0.002655 3 F 0.001621 -0.000052 -0.000100 0.000055 -0.000119 -0.000488 4 O -0.000222 0.008055 0.001428 0.008553 -0.000717 0.001555 5 N -0.001837 -0.079412 0.044033 -0.003512 0.000689 0.002188 6 N -0.000735 -0.000279 -0.011785 0.001549 -0.000177 -0.000818 7 N -0.000036 0.002067 0.007026 -0.000008 0.000042 0.000233 8 N -0.000078 -0.004752 0.016608 0.019663 -0.007770 0.014070 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000112 -0.020482 -0.012773 -0.000618 0.000252 0.000122 11 C 0.002547 -0.028996 0.038905 0.001500 -0.001202 -0.005022 12 C -0.003870 0.483902 0.445060 0.016863 -0.018247 -0.034957 13 C 0.013820 -0.087810 -0.190247 -0.097268 0.026609 -0.077961 14 C -0.004925 -0.153941 0.161186 0.081729 -0.089808 -0.123111 15 C 0.003024 0.024515 -0.046041 0.379702 0.503153 0.463194 16 C -0.011116 0.090114 -0.006220 -0.042072 0.031564 -0.011314 17 C 0.000042 0.029957 0.110738 -0.028265 0.041896 0.010148 18 C -0.000748 -0.095044 -0.076617 0.054035 -0.106934 0.022424 19 C 0.000000 0.000059 0.001781 -0.000451 0.000099 -0.000028 20 C -0.000032 -0.005442 0.012314 0.009153 -0.003355 0.001014 21 C -0.000020 -0.003951 0.011615 0.005257 -0.003379 0.001333 22 C -0.000001 -0.000963 0.003866 0.001094 0.000410 -0.000056 23 C 0.000001 0.000389 0.001471 0.001462 -0.000495 -0.000308 24 C 0.000021 0.000262 0.004895 -0.008545 0.002082 -0.000845 25 C 0.000074 0.001451 -0.032470 0.007735 -0.003313 -0.004514 26 C 0.000871 -0.008752 -0.132637 -0.077739 0.045898 0.037072 27 C 0.087149 -0.010835 -0.005025 0.020525 0.003176 0.011479 28 C 0.096999 -0.012601 0.027538 0.003046 0.005222 -0.031137 29 C -0.204850 0.028679 -0.016554 0.003975 -0.000784 0.003741 30 C 0.785131 -0.047216 0.019878 -0.011351 -0.003053 0.051856 31 C -0.468781 0.246899 -0.138558 -0.029523 -0.018096 0.055440 32 H 0.000004 -0.000089 -0.000939 -0.000082 0.000021 0.000022 33 H 0.000081 -0.016390 0.003140 0.000314 -0.000382 -0.001247 34 H -0.000856 0.006094 -0.004888 0.027039 -0.011168 -0.008743 35 H -0.001091 -0.025726 0.031609 0.019869 -0.041346 -0.006097 36 H 0.000000 0.000465 0.001703 -0.000003 0.000124 0.000434 37 H -0.000000 0.000002 -0.001703 0.000172 -0.000263 -0.000050 38 H 0.000000 -0.000018 0.000131 -0.000041 0.000027 0.000003 39 H -0.000000 -0.000024 0.000131 0.000476 -0.000139 -0.000007 40 H 0.000011 0.000039 -0.003894 -0.009235 0.004235 0.000666 41 H 0.003806 0.002021 -0.002044 -0.008840 0.001829 0.003810 42 H -0.019790 -0.000004 -0.000215 -0.000035 0.000162 -0.000581 43 H 0.492392 -0.001433 0.000553 -0.000142 0.000245 -0.000420 44 H -0.001433 0.548823 -0.068927 -0.002521 0.003809 -0.000146 45 H 0.000553 -0.068927 0.597618 0.002991 -0.005142 0.000328 46 H -0.000142 -0.002521 0.002991 0.503163 -0.035066 -0.030660 47 H 0.000245 0.003809 -0.005142 -0.035066 0.552031 -0.022598 48 H -0.000420 -0.000146 0.000328 -0.030660 -0.022598 0.543428 Mulliken charges: 1 1 S -0.341855 2 F -0.124825 3 F -0.177667 4 O -0.037895 5 N 0.207448 6 N -0.040063 7 N -0.201154 8 N 0.420385 9 N -0.251907 10 C -0.042309 11 C -0.147695 12 C -1.254228 13 C 0.401133 14 C -0.059042 15 C -0.815820 16 C 0.346134 17 C -0.080679 18 C -0.560830 19 C -1.809242 20 C 0.829218 21 C -0.381043 22 C -0.656253 23 C 2.250226 24 C -0.733152 25 C 0.045946 26 C 0.915908 27 C -0.066395 28 C -0.497824 29 C 0.114221 30 C -0.255010 31 C -0.940011 32 H 0.204594 33 H 0.233026 34 H 0.346677 35 H 0.273547 36 H 0.324287 37 H 0.155444 38 H 0.226518 39 H 0.241947 40 H 0.131751 41 H 0.232655 42 H 0.243752 43 H 0.248919 44 H 0.231952 45 H 0.315523 46 H 0.204149 47 H 0.172431 48 H 0.157109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341855 2 F -0.124825 3 F -0.177667 4 O 0.308782 5 N 0.207448 6 N -0.040063 7 N -0.201154 8 N 0.420385 9 N -0.251907 10 C 0.162285 11 C 0.085331 12 C -0.706753 13 C 0.401133 14 C 0.214504 15 C -0.282132 16 C 0.346134 17 C 0.243607 18 C -0.560830 19 C -1.809242 20 C 0.829218 21 C -0.225599 22 C -0.429735 23 C 2.250226 24 C -0.491205 25 C 0.177697 26 C 0.915908 27 C 0.166260 28 C -0.497824 29 C 0.357973 30 C -0.006091 31 C -0.940011 Electronic spatial extent (au): = 100230.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9059 Y= 1.1114 Z= -3.4427 Tot= 12.4434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.5897 YY= -195.8431 ZZ= -242.1457 XY= -96.2301 XZ= -88.5598 YZ= -4.1576 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6031 YY= 19.3497 ZZ= -26.9528 XY= -96.2301 XZ= -88.5598 YZ= -4.1576 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.8394 YYY= -5191.7329 ZZZ= -4047.2307 XYY= -998.5559 XXY= -1729.9519 XXZ= -1244.0943 XZZ= -1002.1614 YZZ= -1561.9605 YYZ= -1200.3098 XYZ= -538.6197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4190.6210 YYYY= -96114.7062 ZZZZ= -61196.4668 XXXY= -2285.5552 XXXZ= -2918.9091 YYYX= -11722.8583 YYYZ= -27576.6339 ZZZX= -12572.3737 ZZZY= -24074.1241 XXYY= -16680.6518 XXZZ= -11213.5191 YYZZ= -21830.7006 XXYZ= -8594.7355 YYXZ= -4797.3646 ZZXY= -5257.8629 N-N= 3.101587389046D+03 E-N=-1.041095359330D+04 KE= 1.789717613597D+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 0.001130853 -0.000751325 0.000679390 2 9 0.001040848 -0.000332581 -0.000535833 3 9 0.004259794 -0.001349530 -0.002357867 4 8 0.003626545 -0.000177596 0.000982950 5 7 0.001317262 0.002513331 -0.002502887 6 7 0.001083401 0.001847528 -0.001577651 7 7 0.002812616 0.000109823 0.001628275 8 7 0.002281637 0.000016574 -0.000714224 9 7 0.001557254 -0.000932426 0.001344947 10 6 0.003115357 0.000215002 0.002379736 11 6 -0.005880443 -0.003492023 -0.000374384 12 6 -0.002934249 -0.001221706 -0.000237477 13 6 -0.002483314 0.001013704 -0.001187652 14 6 -0.000088912 0.000321869 0.000099141 15 6 0.000199229 0.000146237 -0.000242801 16 6 -0.001970886 0.000597706 0.000475562 17 6 -0.000243885 0.000128871 -0.000273318 18 6 -0.000445217 0.000282675 -0.000078388 19 6 -0.002373844 0.001486562 -0.002240365 20 6 -0.000578082 0.000173796 -0.000400516 21 6 -0.000674870 0.000514169 0.001115670 22 6 -0.000340914 0.000046492 0.001600099 23 6 -0.000046323 0.000021134 0.000062994 24 6 0.001660634 -0.000664700 -0.001009079 25 6 0.000739655 -0.000231469 -0.000313825 26 6 -0.000159978 0.000285931 0.000462142 27 6 0.000634502 0.000115831 -0.000514062 28 6 -0.005335299 0.001720740 0.003156238 29 6 0.000714998 -0.000248822 -0.000410522 30 6 -0.000180121 -0.000031814 0.000253467 31 6 -0.000540524 0.000259577 -0.000041678 32 1 0.000305109 0.000079145 0.000212921 33 1 -0.000292234 -0.000163767 0.000376992 34 1 -0.001664146 -0.001657727 0.000786904 35 1 0.000499708 -0.000410061 0.000197637 36 1 -0.000345888 0.000209583 0.000044941 37 1 0.000220966 -0.000407099 0.000122244 38 1 -0.000578260 0.000260551 -0.000164541 39 1 -0.000180763 0.000045936 -0.000473732 40 1 0.000341193 -0.000311027 0.000127864 41 1 -0.000107765 -0.000162785 -0.000476006 42 1 -0.000477779 0.000195681 -0.000044482 43 1 0.000306087 -0.000032918 -0.000291501 44 1 0.000664689 -0.000274817 0.000640437 45 1 -0.000576228 0.000251810 -0.000420060 46 1 -0.000025529 -0.000405566 0.000074485 47 1 0.000223397 0.000423771 0.000077082 48 1 -0.000210283 -0.000024270 -0.000019269 ------------------------------------------------------------------- Cartesian Forces: Max 0.005880443 RMS 0.001317617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114954 RMS 0.000816837 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=-9.18851820D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05622364 RMS(Int)= 0.00065442 Iteration 2 RMS(Cart)= 0.00111265 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00062 0.00000 -0.00206 -0.00206 3.31112 R2 3.26319 -0.00107 0.00000 -0.00343 -0.00343 3.25976 R3 2.58693 -0.00121 0.00000 -0.00237 -0.00237 2.58456 R4 2.55770 0.00504 0.00000 0.00927 0.00927 2.56697 R5 2.66805 0.00295 0.00000 0.00673 0.00673 2.67477 R6 1.83800 0.00161 0.00000 0.00305 0.00305 1.84105 R7 2.56879 0.00212 0.00000 0.00362 0.00362 2.57241 R8 2.55691 -0.00358 0.00000 -0.00682 -0.00683 2.55008 R9 2.74305 0.00267 0.00000 0.00701 0.00701 2.75006 R10 2.49699 0.00010 0.00000 0.00023 0.00023 2.49722 R11 2.57352 0.00018 0.00000 0.00072 0.00072 2.57424 R12 2.49332 0.00511 0.00000 0.00838 0.00838 2.50170 R13 2.45905 0.00083 0.00000 0.00132 0.00132 2.46036 R14 2.61489 0.00044 0.00000 0.00099 0.00099 2.61588 R15 2.18417 0.00226 0.00000 0.00173 0.00173 2.18590 R16 2.03936 0.00038 0.00000 0.00105 0.00105 2.04041 R17 2.03896 -0.00018 0.00000 -0.00051 -0.00051 2.03845 R18 2.95366 -0.00003 0.00000 -0.00013 -0.00013 2.95354 R19 2.06009 -0.00084 0.00000 -0.00240 -0.00240 2.05768 R20 2.05776 -0.00040 0.00000 -0.00113 -0.00113 2.05663 R21 2.97926 -0.00091 0.00000 -0.00355 -0.00355 2.97571 R22 2.89648 0.00089 0.00000 0.00306 0.00306 2.89953 R23 2.91430 -0.00005 0.00000 -0.00019 -0.00019 2.91411 R24 2.85422 -0.00024 0.00000 -0.00076 -0.00076 2.85346 R25 2.06305 -0.00067 0.00000 -0.00193 -0.00193 2.06111 R26 2.06083 0.00022 0.00000 0.00063 0.00063 2.06146 R27 2.06388 -0.00040 0.00000 -0.00115 -0.00115 2.06273 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06206 R29 2.59034 0.00017 0.00000 0.00031 0.00030 2.59065 R30 2.03705 0.00018 0.00000 0.00049 0.00049 2.03754 R31 2.78457 -0.00031 0.00000 -0.00087 -0.00087 2.78370 R32 2.70245 -0.00133 0.00000 -0.00323 -0.00323 2.69922 R33 2.65241 0.00115 0.00000 0.00254 0.00254 2.65496 R34 2.65080 0.00140 0.00000 0.00308 0.00308 2.65388 R35 2.61941 -0.00037 0.00000 -0.00077 -0.00077 2.61863 R36 2.04715 -0.00031 0.00000 -0.00086 -0.00086 2.04629 R37 2.65128 0.00118 0.00000 0.00263 0.00263 2.65391 R38 2.04636 -0.00007 0.00000 -0.00021 -0.00021 2.04615 R39 2.64891 0.00099 0.00000 0.00220 0.00220 2.65111 R40 2.62189 -0.00047 0.00000 -0.00099 -0.00099 2.62090 R41 2.04645 0.00001 0.00000 0.00003 0.00003 2.04648 R42 2.04434 -0.00008 0.00000 -0.00021 -0.00021 2.04412 R43 2.64279 0.00044 0.00000 0.00099 0.00100 2.64378 R44 2.63764 0.00021 0.00000 0.00051 0.00051 2.63815 R45 2.61740 -0.00033 0.00000 -0.00071 -0.00071 2.61669 R46 2.04179 -0.00019 0.00000 -0.00053 -0.00053 2.04126 R47 2.61778 -0.00043 0.00000 -0.00095 -0.00095 2.61683 R48 2.63077 -0.00041 0.00000 -0.00091 -0.00092 2.62985 R49 2.04514 0.00005 0.00000 0.00013 0.00013 2.04527 R50 2.61632 0.00007 0.00000 0.00016 0.00016 2.61648 R51 2.04592 -0.00013 0.00000 -0.00036 -0.00036 2.04556 A1 1.55778 0.00029 0.00000 0.00066 0.00067 1.55845 A2 1.88317 -0.00159 0.00000 -0.00986 -0.00986 1.87331 A3 1.90605 -0.00059 0.00000 -0.00327 -0.00328 1.90277 A4 2.10491 0.00210 0.00000 0.00882 0.00882 2.11373 A5 2.27221 -0.00151 0.00000 -0.00554 -0.00554 2.26667 A6 1.79120 0.00266 0.00000 0.01002 0.01003 1.80123 A7 1.79157 0.00122 0.00000 0.00688 0.00688 1.79844 A8 1.96913 -0.00115 0.00000 -0.00409 -0.00408 1.96505 A9 2.00717 -0.00284 0.00000 -0.01171 -0.01171 1.99546 A10 2.12380 0.00144 0.00000 0.00598 0.00598 2.12978 A11 2.15220 0.00140 0.00000 0.00574 0.00574 2.15794 A12 1.92879 -0.00045 0.00000 -0.00191 -0.00192 1.92688 A13 2.14953 -0.00019 0.00000 -0.00161 -0.00161 2.14791 A14 2.20485 0.00064 0.00000 0.00350 0.00351 2.20836 A15 1.98656 -0.00086 0.00000 -0.00335 -0.00336 1.98320 A16 1.90137 -0.00024 0.00000 -0.00530 -0.00530 1.89607 A17 1.84711 0.00080 0.00000 0.00837 0.00838 1.85549 A18 1.92397 0.00064 0.00000 0.00188 0.00187 1.92584 A19 1.90779 0.00009 0.00000 0.00248 0.00247 1.91026 A20 1.89370 -0.00041 0.00000 -0.00400 -0.00399 1.88971 A21 1.92020 0.00007 0.00000 -0.00282 -0.00288 1.91733 A22 1.92520 -0.00096 0.00000 -0.00984 -0.00988 1.91532 A23 1.86113 0.00073 0.00000 0.00946 0.00948 1.87061 A24 1.90342 -0.00002 0.00000 -0.00364 -0.00368 1.89974 A25 1.92298 -0.00043 0.00000 0.00061 0.00062 1.92359 A26 1.93079 0.00061 0.00000 0.00640 0.00642 1.93721 A27 1.95630 0.00050 0.00000 0.00103 0.00101 1.95731 A28 1.93655 -0.00138 0.00000 -0.01069 -0.01068 1.92587 A29 1.87902 0.00041 0.00000 0.00500 0.00500 1.88402 A30 1.91433 0.00058 0.00000 0.00100 0.00098 1.91531 A31 1.89446 -0.00042 0.00000 0.00064 0.00063 1.89509 A32 1.88083 0.00032 0.00000 0.00345 0.00346 1.88430 A33 1.93127 0.00043 0.00000 0.00347 0.00346 1.93473 A34 1.92321 -0.00054 0.00000 -0.00462 -0.00462 1.91859 A35 1.93229 0.00009 0.00000 0.00100 0.00099 1.93328 A36 1.89418 -0.00003 0.00000 -0.00100 -0.00099 1.89318 A37 1.89400 -0.00001 0.00000 0.00233 0.00232 1.89632 A38 1.88778 0.00006 0.00000 -0.00122 -0.00122 1.88656 A39 1.97859 0.00044 0.00000 0.00199 0.00198 1.98057 A40 2.12904 0.00107 0.00000 0.00422 0.00420 2.13325 A41 2.17538 -0.00151 0.00000 -0.00603 -0.00605 2.16933 A42 1.93100 -0.00013 0.00000 -0.00089 -0.00089 1.93011 A43 2.10483 -0.00029 0.00000 -0.00171 -0.00172 2.10311 A44 2.24704 0.00042 0.00000 0.00270 0.00270 2.24973 A45 1.98819 0.00056 0.00000 0.00234 0.00233 1.99053 A46 2.08930 -0.00015 0.00000 -0.00064 -0.00064 2.08866 A47 2.20555 -0.00040 0.00000 -0.00165 -0.00165 2.20390 A48 2.11680 -0.00045 0.00000 -0.00185 -0.00185 2.11495 A49 2.09713 -0.00009 0.00000 -0.00041 -0.00041 2.09673 A50 2.06924 0.00054 0.00000 0.00226 0.00226 2.07150 A51 2.11145 -0.00029 0.00000 -0.00114 -0.00115 2.11030 A52 2.09681 0.00044 0.00000 0.00245 0.00244 2.09925 A53 2.07475 -0.00015 0.00000 -0.00122 -0.00123 2.07352 A54 2.09447 -0.00065 0.00000 -0.00271 -0.00271 2.09176 A55 2.10013 -0.00034 0.00000 -0.00275 -0.00275 2.09737 A56 2.08854 0.00099 0.00000 0.00548 0.00548 2.09402 A57 2.09729 -0.00044 0.00000 -0.00187 -0.00187 2.09542 A58 2.10046 -0.00086 0.00000 -0.00352 -0.00352 2.09694 A59 2.08543 0.00130 0.00000 0.00540 0.00540 2.09083 A60 2.09596 -0.00093 0.00000 -0.00400 -0.00401 2.09196 A61 2.08851 0.00098 0.00000 0.00519 0.00519 2.09369 A62 2.09872 -0.00005 0.00000 -0.00118 -0.00118 2.09753 A63 2.10975 0.00002 0.00000 0.00022 0.00022 2.10997 A64 2.08190 0.00046 0.00000 0.00282 0.00282 2.08473 A65 2.09151 -0.00048 0.00000 -0.00305 -0.00305 2.08846 A66 2.09854 0.00082 0.00000 0.00316 0.00316 2.10170 A67 2.14909 -0.00001 0.00000 -0.00016 -0.00016 2.14892 A68 2.03548 -0.00080 0.00000 -0.00297 -0.00297 2.03251 A69 2.09446 -0.00000 0.00000 0.00008 0.00007 2.09453 A70 2.08738 0.00036 0.00000 0.00220 0.00219 2.08958 A71 2.10134 -0.00036 0.00000 -0.00225 -0.00226 2.09908 A72 2.06921 -0.00074 0.00000 -0.00289 -0.00290 2.06632 A73 2.07194 0.00002 0.00000 0.00015 0.00015 2.07209 A74 2.14203 0.00072 0.00000 0.00275 0.00275 2.14478 A75 2.05912 -0.00048 0.00000 -0.00236 -0.00236 2.05676 A76 2.10117 0.00077 0.00000 0.00444 0.00444 2.10561 A77 2.12289 -0.00028 0.00000 -0.00207 -0.00207 2.12081 A78 2.08004 0.00008 0.00000 0.00037 0.00037 2.08041 A79 2.12038 -0.00045 0.00000 -0.00274 -0.00274 2.11763 A80 2.08277 0.00037 0.00000 0.00237 0.00237 2.08514 A81 2.08436 -0.00035 0.00000 -0.00147 -0.00147 2.08288 A82 2.04360 -0.00014 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00049 0.00000 0.00214 0.00214 2.15737 A84 3.13982 0.00011 0.00000 0.00634 0.00634 3.14616 A85 3.14455 -0.00012 0.00000 -0.00701 -0.00701 3.13754 D1 -0.00165 -0.00002 0.00000 -0.00236 -0.00237 -0.00402 D2 3.12088 0.00009 0.00000 0.00758 0.00762 3.12849 D3 0.00790 0.00001 0.00000 0.00112 0.00112 0.00902 D4 -3.10882 -0.00008 0.00000 -0.00268 -0.00267 -3.11149 D5 1.22354 0.00079 0.00000 0.05411 0.05413 1.27767 D6 -0.87706 0.00139 0.00000 0.06673 0.06670 -0.81036 D7 -2.97443 0.00075 0.00000 0.05884 0.05886 -2.91557 D8 -0.00166 -0.00000 0.00000 -0.00014 -0.00014 -0.00180 D9 3.13403 0.00001 0.00000 0.00073 0.00073 3.13476 D10 0.00036 0.00005 0.00000 0.00227 0.00226 0.00263 D11 -3.13525 0.00013 0.00000 0.00508 0.00506 -3.13019 D12 -3.13458 0.00003 0.00000 0.00122 0.00123 -3.13335 D13 0.01299 0.00010 0.00000 0.00403 0.00402 0.01702 D14 -1.65593 0.00006 0.00000 0.00528 0.00529 -1.65064 D15 2.47261 0.00002 0.00000 0.00920 0.00919 2.48180 D16 0.43949 0.00020 0.00000 0.01204 0.01205 0.45154 D17 1.47836 0.00008 0.00000 0.00638 0.00639 1.48475 D18 -0.67628 0.00004 0.00000 0.01030 0.01029 -0.66600 D19 -2.70940 0.00022 0.00000 0.01314 0.01315 -2.69625 D20 0.00249 -0.00006 0.00000 -0.00205 -0.00204 0.00045 D21 3.13688 -0.00002 0.00000 -0.00080 -0.00080 3.13608 D22 -0.00230 0.00009 0.00000 0.00338 0.00337 0.00107 D23 -3.13656 0.00005 0.00000 0.00211 0.00211 -3.13445 D24 0.00107 -0.00008 0.00000 -0.00325 -0.00326 -0.00219 D25 3.13645 -0.00016 0.00000 -0.00619 -0.00621 3.13024 D26 -0.00511 0.00003 0.00000 0.00294 0.00294 -0.00216 D27 -3.12704 -0.00012 0.00000 -0.00744 -0.00742 -3.13446 D28 0.01154 -0.00002 0.00000 -0.00207 -0.00207 0.00947 D29 3.13625 0.00001 0.00000 0.00039 0.00040 3.13664 D30 0.89708 0.00112 0.00000 0.07161 0.07161 0.96869 D31 3.01078 -0.00003 0.00000 0.05541 0.05541 3.06620 D32 -1.15004 0.00044 0.00000 0.06138 0.06138 -1.08865 D33 3.03938 0.00066 0.00000 0.06368 0.06368 3.10306 D34 -1.13009 -0.00049 0.00000 0.04748 0.04748 -1.08262 D35 0.99227 -0.00001 0.00000 0.05345 0.05345 1.04572 D36 -1.16377 0.00060 0.00000 0.06145 0.06145 -1.10232 D37 0.94993 -0.00055 0.00000 0.04525 0.04525 0.99518 D38 3.07230 -0.00008 0.00000 0.05122 0.05122 3.12352 D39 -1.06515 -0.00048 0.00000 -0.02266 -0.02264 -1.08779 D40 1.08164 -0.00038 0.00000 -0.02846 -0.02842 1.05321 D41 3.13583 -0.00053 0.00000 -0.02728 -0.02726 3.10857 D42 3.10738 0.00004 0.00000 -0.01071 -0.01073 3.09665 D43 -1.02902 0.00014 0.00000 -0.01651 -0.01652 -1.04554 D44 1.02518 0.00000 0.00000 -0.01533 -0.01535 1.00982 D45 0.98976 0.00020 0.00000 -0.01315 -0.01316 0.97660 D46 3.13654 0.00030 0.00000 -0.01895 -0.01894 3.11760 D47 -1.09244 0.00016 0.00000 -0.01777 -0.01778 -1.11022 D48 -0.02107 -0.00011 0.00000 0.02044 0.02046 -0.00062 D49 3.13449 -0.00014 0.00000 0.01775 0.01776 -3.13094 D50 2.06234 0.00017 0.00000 0.02297 0.02297 2.08531 D51 -1.06528 0.00013 0.00000 0.02028 0.02028 -1.04501 D52 -2.11483 0.00026 0.00000 0.02298 0.02296 -2.09187 D53 1.04073 0.00022 0.00000 0.02028 0.02026 1.06099 D54 1.02280 -0.00034 0.00000 0.00417 0.00417 1.02697 D55 3.11773 -0.00045 0.00000 0.00216 0.00215 3.11988 D56 -1.07784 -0.00067 0.00000 -0.00170 -0.00170 -1.07955 D57 -1.13648 0.00066 0.00000 0.01647 0.01648 -1.12000 D58 0.95844 0.00055 0.00000 0.01446 0.01447 0.97291 D59 3.04606 0.00034 0.00000 0.01061 0.01061 3.05667 D60 3.09591 0.00019 0.00000 0.01139 0.01139 3.10730 D61 -1.09235 0.00008 0.00000 0.00938 0.00938 -1.08297 D62 0.99527 -0.00013 0.00000 0.00552 0.00552 1.00079 D63 2.32084 0.00011 0.00000 0.03002 0.03001 2.35085 D64 -0.84203 0.00025 0.00000 0.04122 0.04121 -0.80082 D65 -1.79154 0.00020 0.00000 0.02461 0.02461 -1.76693 D66 1.32878 0.00034 0.00000 0.03581 0.03581 1.36459 D67 0.26774 0.00020 0.00000 0.02791 0.02792 0.29566 D68 -2.89512 0.00034 0.00000 0.03911 0.03911 -2.85601 D69 -0.01251 -0.00000 0.00000 0.00022 0.00022 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00246 -0.00246 -3.13835 D71 3.10163 0.00008 0.00000 0.00432 0.00433 3.10595 D72 -0.02175 0.00004 0.00000 0.00165 0.00165 -0.02010 D73 2.84466 0.00007 0.00000 0.00644 0.00644 2.85110 D74 -0.30087 0.00009 0.00000 0.00746 0.00746 -0.29341 D75 -0.31610 0.00011 0.00000 0.00928 0.00928 -0.30682 D76 2.82156 0.00013 0.00000 0.01030 0.01030 2.83185 D77 3.12484 0.00004 0.00000 0.00201 0.00201 3.12684 D78 -0.03777 0.00014 0.00000 0.00653 0.00653 -0.03124 D79 -0.01288 0.00002 0.00000 0.00101 0.00101 -0.01187 D80 3.10769 0.00012 0.00000 0.00553 0.00553 3.11322 D81 -3.12658 -0.00005 0.00000 -0.00269 -0.00269 -3.12927 D82 0.00836 -0.00008 0.00000 -0.00379 -0.00379 0.00457 D83 0.01118 -0.00004 0.00000 -0.00171 -0.00170 0.00948 D84 -3.13706 -0.00006 0.00000 -0.00281 -0.00281 -3.13987 D85 0.00566 0.00002 0.00000 0.00076 0.00076 0.00642 D86 3.13677 0.00005 0.00000 0.00209 0.00209 3.13886 D87 -3.11518 -0.00009 0.00000 -0.00374 -0.00374 -3.11892 D88 0.01594 -0.00005 0.00000 -0.00241 -0.00241 0.01352 D89 -3.14106 -0.00003 0.00000 -0.00117 -0.00117 3.14096 D90 0.00347 -0.00004 0.00000 -0.00186 -0.00186 0.00161 D91 0.01094 -0.00005 0.00000 -0.00244 -0.00245 0.00850 D92 -3.12771 -0.00007 0.00000 -0.00313 -0.00314 -3.13085 D93 3.13940 0.00001 0.00000 0.00048 0.00048 3.13987 D94 -0.00110 0.00006 0.00000 0.00253 0.00254 0.00143 D95 -0.00514 0.00002 0.00000 0.00117 0.00117 -0.00397 D96 3.13755 0.00007 0.00000 0.00322 0.00323 3.14077 D97 -0.00230 0.00001 0.00000 0.00062 0.00063 -0.00167 D98 -3.13720 0.00004 0.00000 0.00171 0.00171 -3.13549 D99 3.13820 -0.00003 0.00000 -0.00144 -0.00143 3.13676 D100 0.00329 -0.00001 0.00000 -0.00035 -0.00035 0.00294 D101 -3.13100 -0.00002 0.00000 -0.00130 -0.00130 -3.13230 D102 0.00630 0.00011 0.00000 0.00420 0.00420 0.01050 D103 -0.00249 0.00002 0.00000 0.00124 0.00124 -0.00125 D104 3.13481 0.00015 0.00000 0.00674 0.00674 3.14155 D105 -0.01061 0.00006 0.00000 0.00293 0.00292 -0.00768 D106 3.13023 0.00004 0.00000 0.00202 0.00202 3.13224 D107 -3.13870 0.00001 0.00000 0.00028 0.00028 -3.13842 D108 0.00214 -0.00001 0.00000 -0.00063 -0.00063 0.00151 D109 -3.14002 -0.00004 0.00000 -0.00184 -0.00184 3.14133 D110 0.00173 -0.00003 0.00000 -0.00129 -0.00129 0.00043 D111 0.00590 -0.00017 0.00000 -0.00739 -0.00738 -0.00148 D112 -3.13554 -0.00015 0.00000 -0.00684 -0.00684 3.14081 D113 3.14136 0.00003 0.00000 0.00117 0.00117 -3.14066 D114 -0.00147 0.00005 0.00000 0.00192 0.00193 0.00045 D115 -0.00039 0.00002 0.00000 0.00062 0.00062 0.00024 D116 3.13997 0.00003 0.00000 0.00138 0.00138 3.14135 D117 -0.00005 -0.00000 0.00000 0.00003 0.00003 -0.00003 D118 -3.14062 -0.00002 0.00000 -0.00054 -0.00054 -3.14116 D119 -3.14039 -0.00002 0.00000 -0.00074 -0.00074 -3.14113 D120 0.00222 -0.00003 0.00000 -0.00131 -0.00130 0.00092 D121 3.13997 -0.00002 0.00000 -0.00089 -0.00089 3.13908 D122 -0.00088 -0.00000 0.00000 -0.00001 -0.00001 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00034 -0.00034 -0.00296 D124 3.13971 0.00001 0.00000 0.00054 0.00054 3.14026 Item Value Threshold Converged? Maximum Force 0.005115 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.215600 0.001800 NO RMS Displacement 0.056267 0.001200 NO Predicted change in Energy=-4.857324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967509 7.992896 6.726157 2 9 0 -1.966542 10.861659 2.753740 3 9 0 2.414219 9.276881 -0.054471 4 8 0 1.078436 8.410614 4.486891 5 7 0 1.093826 11.253534 5.085089 6 7 0 2.089500 11.071123 5.995250 7 7 0 2.643369 12.715254 4.554635 8 7 0 -0.489447 7.367910 6.499113 9 7 0 3.772373 4.146029 11.959772 10 6 0 2.993192 11.966470 5.637508 11 6 0 1.448366 12.241969 4.237564 12 6 0 -0.113861 10.442273 5.119139 13 6 0 -0.057964 9.195810 4.177861 14 6 0 -1.365659 8.343260 4.384523 15 6 0 -1.419218 7.123412 3.442656 16 6 0 -1.472179 7.884822 5.819288 17 6 0 -2.171080 7.284856 8.082615 18 6 0 -0.857530 7.024868 7.788697 19 6 0 2.989131 4.633231 11.261783 20 6 0 0.134869 6.419966 8.693785 21 6 0 -0.078355 6.375683 10.081748 22 6 0 0.850925 5.789804 10.926382 23 6 0 2.027856 5.237547 10.395195 24 6 0 2.257128 5.283889 9.011926 25 6 0 1.318804 5.870272 8.175714 26 6 0 0.082716 9.641076 2.716276 27 6 0 1.196066 9.254955 1.962190 28 6 0 1.319835 9.670774 0.647220 29 6 0 0.378677 10.469273 0.019361 30 6 0 -0.734708 10.863076 0.755572 31 6 0 -0.856871 10.446649 2.070384 32 1 0 3.923475 12.086337 6.172329 33 1 0 0.817350 12.579866 3.430570 34 1 0 0.898080 7.958532 5.330833 35 1 0 -2.221971 8.984431 4.171820 36 1 0 -2.712978 7.087368 8.993607 37 1 0 -0.969849 6.815168 10.511467 38 1 0 0.675590 5.764561 11.994569 39 1 0 3.164125 4.859529 8.599546 40 1 0 1.496250 5.899173 7.109055 41 1 0 1.956037 8.631390 2.409873 42 1 0 0.512212 10.773350 -1.010735 43 1 0 -1.505178 11.486791 0.320734 44 1 0 -0.963832 11.072615 4.862476 45 1 0 -0.232028 10.113114 6.149738 46 1 0 -0.558003 6.472743 3.600640 47 1 0 -2.327051 6.547408 3.631185 48 1 0 -1.429952 7.440796 2.398694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.001183 0.000000 3 F 8.751487 5.439543 0.000000 4 O 4.643111 4.275900 4.812349 0.000000 5 N 5.460705 3.867119 5.662656 2.905214 0.000000 6 N 5.965153 5.196415 6.318534 3.221134 1.361261 7 N 7.648407 5.284914 5.754891 4.580778 2.195243 8 N 2.565726 5.330657 7.417877 2.755817 4.427672 9 N 9.360295 12.758756 13.134392 9.015982 10.244632 10 C 7.245992 5.842575 6.322003 4.199324 2.102626 11 C 6.614202 3.970968 5.305297 3.857239 1.349446 12 C 4.089653 3.033715 5.874995 2.439047 1.455270 13 C 4.050464 2.906173 4.902132 1.415429 2.526640 14 C 2.858659 3.059877 5.904557 2.447165 3.874216 15 C 3.732905 3.840398 5.618057 2.997597 5.105965 16 C 1.752171 4.301574 7.179343 2.925300 4.297865 17 C 1.724993 6.421235 9.550147 4.975532 5.949384 18 C 2.553054 6.426638 8.791541 4.070649 5.385063 19 C 8.206145 11.650700 12.245474 7.988651 9.250521 20 C 3.996300 7.709001 9.481001 4.748785 6.107835 21 C 4.714083 8.797098 10.833873 6.064778 7.080539 22 C 6.089002 10.022670 11.626811 6.956109 8.002002 23 C 6.782880 10.294546 11.209862 6.773316 8.078473 24 C 6.313501 9.387001 9.907988 5.625093 7.239473 25 C 4.997923 8.068782 8.974456 4.485368 6.211447 26 C 5.300897 2.385515 3.639448 2.374989 3.038690 27 C 6.451630 3.634575 2.356119 2.664745 3.709080 28 C 7.625619 4.081164 1.358381 4.048376 4.717085 29 C 7.893701 3.623651 2.360229 4.968557 5.175723 30 C 6.990795 2.347358 3.617724 4.819212 4.716007 31 C 5.670266 1.367690 4.072271 3.705450 3.680317 32 H 8.034218 6.919458 6.995995 4.944279 3.143655 33 H 6.798996 3.340716 5.060159 4.308903 2.138465 34 H 4.109852 4.824481 5.747889 0.974241 3.309946 35 H 2.839649 2.366469 6.280233 3.364703 4.120363 36 H 2.454811 7.330646 10.627786 6.036248 6.864779 37 H 4.439174 8.806238 11.364463 6.560217 7.307765 38 H 6.781874 10.879071 12.670382 7.970515 8.834288 39 H 7.136141 9.824599 9.745120 5.820157 7.584249 40 H 4.945243 7.455599 7.972935 3.654812 5.738254 41 H 6.578699 4.525369 2.588355 2.265597 3.843934 42 H 8.927423 4.508136 2.602209 6.010576 6.142307 43 H 7.441448 2.554048 4.515103 5.787468 5.432155 44 H 4.119793 2.344504 6.229949 3.376119 2.077557 45 H 3.508624 3.886085 6.796625 2.716778 2.047418 46 H 4.229118 4.686555 5.482438 2.686767 5.271441 47 H 3.475410 4.417311 6.596494 3.975062 5.996987 48 H 4.625563 3.480845 4.915982 3.404868 5.303126 6 7 8 9 10 6 N 0.000000 7 N 2.255063 0.000000 8 N 4.540774 6.495353 0.000000 9 N 9.293251 11.381666 7.639530 0.000000 10 C 1.321471 1.362228 5.832486 10.086498 0.000000 11 C 2.207123 1.323844 5.711932 11.427062 2.102909 12 C 2.453124 3.617655 3.390737 10.076693 3.499380 13 C 3.381021 4.452599 2.985901 10.036429 4.372262 14 C 4.687622 5.934271 2.488080 10.069782 5.804929 15 C 5.866111 7.000700 3.204088 10.409547 6.909555 16 C 4.782158 6.470715 1.301968 8.898845 6.052473 17 C 6.070045 8.069373 2.311335 7.759460 7.386864 18 C 5.317294 7.422664 1.384266 6.864515 6.623829 19 C 8.366132 10.508306 6.500924 1.156729 9.241693 20 C 5.721533 7.940767 2.470821 5.391558 6.947989 21 C 6.591375 8.840075 3.740159 4.829745 7.774482 22 C 7.330925 9.579868 4.887507 3.507812 8.409085 23 C 7.307115 9.508264 5.104382 2.585083 8.297341 24 C 6.528439 8.674204 4.266269 3.504353 7.522326 25 C 5.691858 7.856237 2.885079 4.828261 6.812466 26 C 4.101693 4.403075 4.450225 11.368875 4.734123 27 C 4.512457 4.559509 5.194763 11.519120 4.908150 28 C 5.581647 5.127230 6.543801 12.826206 5.742239 29 C 6.245029 5.544544 7.235971 13.931044 6.375018 30 C 5.955977 5.410624 6.727897 13.819066 6.240835 31 C 4.947286 4.854869 5.406225 12.606653 5.464175 32 H 2.103684 2.156651 6.468711 9.826791 1.079736 33 H 3.236086 2.148534 6.187742 12.353504 3.159291 34 H 3.398405 5.125907 1.907600 8.169428 4.532893 35 H 5.125228 6.143054 3.321306 10.954200 6.183746 36 H 6.922733 8.948074 3.353401 7.714233 8.223710 37 H 6.918742 9.129634 4.078640 5.631213 8.123860 38 H 8.133300 10.370000 5.841924 3.494413 9.178626 39 H 6.820636 8.851265 4.904323 3.488576 7.701396 40 H 5.323681 7.368847 2.544054 5.637703 6.420155 41 H 4.338783 4.663729 4.929366 10.705984 4.755636 42 H 7.187512 6.267867 8.306513 14.925953 7.195688 43 H 6.730127 6.053551 7.494615 14.737928 6.980939 44 H 3.256688 3.975541 4.077801 10.990034 4.130096 45 H 2.516175 4.193256 2.779293 9.241094 3.754910 46 H 5.821385 7.080101 3.034332 9.697466 6.851339 47 H 6.749720 7.974971 3.503573 10.598819 7.854716 48 H 6.204920 7.004279 4.207529 11.372506 7.108857 11 12 13 14 15 11 C 0.000000 12 C 2.540991 0.000000 13 C 3.398776 1.562945 0.000000 14 C 4.810433 2.551963 1.574680 0.000000 15 C 5.920688 3.940735 2.586189 1.542080 0.000000 16 C 5.478701 2.979227 2.532385 1.509988 2.496183 17 C 7.242774 4.794123 4.833643 3.929989 4.703252 18 C 6.719066 4.399800 4.288407 3.685751 4.383295 19 C 10.469313 9.005865 8.960127 8.945682 9.315218 20 C 7.448416 5.386920 5.304344 4.951806 5.521265 21 C 8.420135 6.416065 6.542890 6.163350 6.814290 22 C 9.312769 7.503355 7.613769 7.364054 7.933360 23 C 9.344204 7.714459 7.659878 7.568987 7.986025 24 C 8.477235 6.883625 6.635583 6.625496 6.922147 25 C 7.491617 5.683165 5.379361 5.262617 5.609720 26 C 3.308165 2.540533 1.534368 2.562258 3.020276 27 C 3.763407 3.618282 2.546624 3.641609 3.684422 28 C 4.417932 4.759071 3.819601 4.789739 4.669682 29 C 4.698928 5.123579 4.370983 5.159194 5.113332 30 C 4.334908 4.427556 3.866500 4.462831 4.655541 31 C 3.637851 3.137992 2.577656 3.168335 3.639130 32 H 3.145426 4.484667 5.308946 6.721743 7.786277 33 H 1.078701 2.878841 3.574416 4.860492 5.897056 34 H 4.454872 2.690317 1.942736 2.483552 3.103627 35 H 4.907876 2.732553 2.174314 1.090695 2.153947 36 H 8.155160 5.746503 5.889485 4.963486 5.699839 37 H 8.640591 6.554831 6.827412 6.327020 7.089784 38 H 10.135340 8.353188 8.568108 8.290306 8.908978 39 H 8.744777 7.350200 6.981152 7.100827 7.261247 40 H 6.962673 5.214593 4.677104 4.646198 4.841610 41 H 4.078536 3.860556 2.738714 3.875039 3.838357 42 H 5.529726 6.170652 5.453006 6.208104 6.073316 43 H 4.963393 5.104065 4.713857 5.139614 5.365898 44 H 2.752564 1.088880 2.193557 2.799873 4.221312 45 H 3.318457 1.088320 2.181751 2.744720 4.204287 46 H 6.141266 4.273204 2.828130 2.183028 1.090880 47 H 6.859264 4.720402 3.530106 2.171837 1.091552 48 H 5.892149 4.259317 2.850941 2.182221 1.091195 16 17 18 19 20 16 C 0.000000 17 C 2.443578 0.000000 18 C 2.235148 1.370911 0.000000 19 C 7.752218 6.615588 5.707806 0.000000 20 C 3.604322 2.537511 1.473073 4.234838 0.000000 21 C 4.731681 3.033583 2.507316 3.719959 1.404943 22 C 5.989016 4.410749 3.780114 2.453992 2.427824 23 C 6.340128 5.212539 4.279462 1.428364 2.806477 24 C 5.555674 4.947375 3.772053 2.453781 2.428142 25 C 4.171420 3.766830 2.493853 3.720764 1.404374 26 C 3.889834 6.279249 5.784295 10.322377 6.790352 27 C 4.886103 7.258001 6.568009 10.538400 7.380900 28 C 6.142902 8.553607 7.921012 11.867280 8.758944 29 C 6.613941 9.036473 8.588057 12.933133 9.576114 30 C 5.920733 8.279637 8.013226 12.769434 9.138524 31 C 4.582122 6.918887 6.663910 11.535570 7.814548 32 H 6.847661 7.990433 7.147666 9.073276 7.267671 33 H 5.743810 7.655675 7.256480 11.366334 8.130903 34 H 2.421187 4.176827 3.161485 7.113810 3.776125 35 H 2.117895 4.264442 4.333981 9.816115 5.707832 36 H 3.500259 1.078221 2.213233 6.609195 2.940331 37 H 4.838703 2.750070 2.733142 4.582286 2.163459 38 H 6.873318 5.071312 4.650611 2.677565 3.408388 39 H 6.194961 5.883353 4.638951 2.677563 3.408847 40 H 3.797087 4.039461 2.696179 4.590910 2.153127 41 H 4.892253 7.143266 6.279238 9.767747 6.906128 42 H 7.676628 10.102409 9.662160 13.944566 10.642935 43 H 6.573383 8.851355 8.723456 13.670284 9.923228 44 H 3.366888 5.116039 4.995831 9.901653 6.126436 45 H 2.571470 3.936366 3.551719 8.157083 4.499570 46 H 2.784256 4.832148 4.234901 8.640549 5.140329 47 H 2.703198 4.514797 4.435355 9.494835 5.630916 48 H 3.449552 5.734157 5.436249 10.293934 6.566501 21 22 23 24 25 21 C 0.000000 22 C 1.385721 0.000000 23 C 2.414483 1.404390 0.000000 24 C 2.791239 2.428682 1.402906 0.000000 25 C 2.416704 2.791336 2.414371 1.386920 0.000000 26 C 8.058468 9.101004 9.063136 7.959168 6.749247 27 C 8.708707 9.616815 9.378007 8.160515 7.076654 28 C 10.090732 10.997407 10.732092 9.491658 8.433388 29 C 10.872810 11.877860 11.736638 10.549076 9.410672 30 C 10.370393 11.475962 11.497855 10.404124 9.176247 31 C 9.020022 10.150442 10.235178 9.194351 7.934220 32 H 7.994359 8.466872 8.266311 7.557336 7.031168 33 H 9.139603 10.114014 10.192201 9.298160 8.233256 34 H 5.101963 6.001314 5.859002 4.748807 3.554037 35 H 6.806461 8.079136 8.416090 7.561942 6.185972 36 H 2.937990 4.256841 5.278427 5.287232 4.290168 37 H 1.082852 2.130433 3.389490 3.873864 3.403896 38 H 2.144944 1.082776 2.159714 3.410054 3.874087 39 H 3.874186 3.410347 2.158323 1.082950 2.146262 40 H 3.397550 3.873033 3.393975 2.139726 1.081704 41 H 8.251341 9.045817 8.676906 7.408341 6.424544 42 H 11.947026 12.940063 12.768615 11.559959 10.444215 43 H 11.110204 12.267300 12.370535 11.321120 10.060858 44 H 7.077149 8.244537 8.579580 7.816769 6.576652 45 H 5.427035 6.533003 6.848513 6.140801 4.950896 46 H 6.499557 7.491193 7.374168 6.214527 4.981634 47 H 6.833439 7.993334 8.150631 7.180776 5.865451 48 H 7.873411 8.980514 8.986366 7.872842 6.587577 26 27 28 29 30 26 C 0.000000 27 C 1.399029 0.000000 28 C 2.410879 1.384691 0.000000 29 C 2.836698 2.432545 1.384769 0.000000 30 C 2.450679 2.787448 2.377913 1.391659 0.000000 31 C 1.396047 2.376213 2.713932 2.394533 1.384582 32 H 5.716208 5.760275 6.568160 7.282823 7.248193 33 H 3.112296 3.654394 4.057381 4.035267 3.537212 34 H 3.214294 3.621777 5.004586 5.897910 5.659982 35 H 2.803814 4.079047 5.043635 5.119672 4.172770 36 H 7.330908 8.331860 9.622876 10.076344 9.275492 37 H 8.358150 9.150623 10.521431 11.191752 10.564959 38 H 10.073012 10.634960 12.018147 12.869657 12.421709 39 H 8.183589 8.200459 9.475704 10.622971 10.619388 40 H 5.941080 6.151554 7.484077 8.508734 8.365660 41 H 2.150042 1.080190 2.142899 3.403002 3.867460 42 H 3.918817 3.407560 2.148661 1.082309 2.163955 43 H 3.415654 3.869391 3.374197 2.162193 1.082464 44 H 2.784016 4.047309 4.994865 5.061830 4.118625 45 H 3.480020 4.506822 5.734251 6.171007 5.469201 46 H 3.351262 3.674504 4.740924 5.447493 5.234564 47 H 4.026763 4.746442 5.653251 5.978902 5.424915 48 H 2.688913 3.221441 3.949910 4.254884 3.859432 31 32 33 34 35 31 C 0.000000 32 H 6.508936 0.000000 33 H 3.033766 4.172389 0.000000 34 H 4.461066 5.186513 4.997424 0.000000 35 H 2.901312 7.168708 4.765928 3.482887 0.000000 36 H 7.915865 8.774498 8.577769 5.216759 5.204764 37 H 9.189794 8.399880 9.304028 5.624537 6.816498 38 H 11.079703 9.187605 10.945801 7.019143 8.941969 39 H 9.487585 7.661250 9.582759 5.042148 8.101210 40 H 7.183657 6.711921 7.656619 2.785828 5.654320 41 H 3.364947 5.473897 4.234252 3.178682 4.548060 42 H 3.387391 8.059595 4.804352 6.948927 6.126571 43 H 2.136229 8.004430 4.032372 6.582200 4.648275 44 H 2.863399 5.160341 2.737658 3.658359 2.533857 45 H 4.140386 4.600253 3.818368 2.567094 3.024228 46 H 4.268833 7.629527 6.262385 2.705792 3.066532 47 H 4.449900 8.729619 6.805737 3.909162 2.498482 48 H 3.077557 8.029979 5.703084 3.779580 2.480742 36 37 38 39 40 36 H 0.000000 37 H 2.327335 0.000000 38 H 4.715716 2.451700 0.000000 39 H 6.297530 4.956784 4.305586 0.000000 40 H 4.762451 4.300826 4.955789 2.466623 0.000000 41 H 8.217619 8.803142 10.085864 7.348365 5.455156 42 H 11.138904 12.272933 13.937453 11.591524 9.521394 43 H 9.799613 11.223265 13.182491 11.587136 9.290390 44 H 6.000662 7.073684 9.040458 8.343150 6.153343 45 H 4.837132 5.517746 7.341371 6.718301 4.654518 46 H 5.840015 6.931552 8.513596 6.437838 4.105839 47 H 5.403339 7.017975 8.920476 7.595167 5.208975 48 H 6.727849 8.149859 9.966137 8.137509 5.755586 41 42 43 44 45 41 H 0.000000 42 H 4.286395 0.000000 43 H 4.949528 2.520252 0.000000 44 H 4.527746 6.063240 4.592605 0.000000 45 H 4.579271 7.229258 6.122514 1.764432 0.000000 46 H 3.521091 6.395730 6.065938 4.787040 4.456059 47 H 4.917259 6.889661 6.002672 4.883846 4.842158 48 H 3.589229 5.148021 4.549027 4.413344 4.758848 46 47 48 46 H 0.000000 47 H 1.770887 0.000000 48 H 1.772596 1.766908 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2259171 0.0713209 0.0652323 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 3105.4078061181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= 0.041285 -0.016618 0.020942 Rot= 0.999999 0.000643 0.000458 -0.000763 Ang= 0.13 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2876 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2997 2784. Error on total polarization charges = 0.02213 SCF Done: E(RB3LYP) = -1795.82670677 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.001035454 -0.000471258 -0.000434956 2 9 0.000035282 -0.000493398 -0.000058075 3 9 0.001550269 -0.000577692 -0.000883999 4 8 0.003039111 0.002338099 -0.003131865 5 7 0.002940833 0.001263594 0.000790432 6 7 -0.000301753 -0.001464485 0.001568944 7 7 0.001080704 0.001736865 -0.000664513 8 7 -0.000801935 -0.001025254 0.001082274 9 7 0.000004875 -0.000244786 0.000321747 10 6 -0.002703072 -0.000372418 -0.001864763 11 6 -0.000394046 -0.000910281 0.000789067 12 6 -0.000488161 -0.000390991 -0.000632902 13 6 -0.000773141 0.000419836 -0.000095991 14 6 0.000611078 0.000019022 -0.000518449 15 6 -0.000284038 -0.000049427 -0.000144577 16 6 -0.002750223 0.001212873 0.000182273 17 6 0.000350838 0.000066675 -0.000293491 18 6 0.000277344 -0.000310907 0.000907469 19 6 0.000240907 0.000366952 -0.000491901 20 6 0.000047259 -0.000040317 -0.000099863 21 6 -0.000095033 0.000024246 -0.000181493 22 6 0.000309678 -0.000161174 0.000052938 23 6 -0.000396929 -0.000041328 0.000251330 24 6 0.000296808 -0.000188522 0.000147831 25 6 -0.000326134 0.000285075 0.000117806 26 6 -0.000098831 -0.000467811 0.000375401 27 6 0.000140373 -0.000184414 0.000049256 28 6 -0.002258873 0.000852681 0.001460627 29 6 0.000749805 -0.000270176 -0.000479938 30 6 -0.000180262 -0.000021858 0.000247192 31 6 -0.000537707 -0.000094375 0.000180617 32 1 -0.000219583 -0.000077214 -0.000104697 33 1 0.000474092 0.000380909 0.000098660 34 1 -0.000695897 -0.001406145 0.001830954 35 1 -0.000130089 0.000119941 -0.000138510 36 1 -0.000007579 0.000061052 -0.000101838 37 1 0.000028365 -0.000058831 -0.000037659 38 1 0.000008190 -0.000003713 -0.000091878 39 1 -0.000095301 0.000029643 0.000045536 40 1 0.000073535 -0.000118943 0.000046955 41 1 0.000097271 -0.000095504 0.000056697 42 1 -0.000153311 0.000051550 0.000059195 43 1 0.000043776 -0.000007102 -0.000051069 44 1 0.000206507 0.000289870 -0.000007914 45 1 0.000222604 0.000072108 -0.000207690 46 1 -0.000061694 -0.000034028 -0.000015328 47 1 -0.000079421 -0.000061843 -0.000002235 48 1 -0.000031944 0.000053204 0.000072387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131865 RMS 0.000815024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628461 RMS 0.000595957 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= -2.78D-04 DEPred=-4.86D-04 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2130D-01 Trust test= 5.71D-01 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00372 0.00648 Eigenvalues --- 0.00978 0.01107 0.01180 0.01298 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01711 0.01761 Eigenvalues --- 0.01948 0.02046 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02197 0.02215 0.02232 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03996 0.04238 Eigenvalues --- 0.04623 0.05046 0.05345 0.05448 0.05580 Eigenvalues --- 0.05856 0.06513 0.07144 0.09667 0.12857 Eigenvalues --- 0.15363 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16459 Eigenvalues --- 0.17316 0.17701 0.18474 0.21986 0.22094 Eigenvalues --- 0.22357 0.22839 0.23370 0.23552 0.23680 Eigenvalues --- 0.23859 0.24488 0.24546 0.24749 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25358 0.26567 0.28299 0.28448 Eigenvalues --- 0.29467 0.30512 0.32025 0.33391 0.34572 Eigenvalues --- 0.34673 0.34698 0.34755 0.34792 0.34951 Eigenvalues --- 0.35360 0.35587 0.35645 0.35651 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36171 Eigenvalues --- 0.36262 0.37197 0.40892 0.41453 0.42173 Eigenvalues --- 0.42664 0.42752 0.43220 0.45149 0.45171 Eigenvalues --- 0.46272 0.46382 0.46431 0.46721 0.46947 Eigenvalues --- 0.47900 0.47937 0.48239 0.48784 0.50404 Eigenvalues --- 0.50973 0.51795 0.53134 0.53657 0.58354 Eigenvalues --- 0.61527 0.64231 1.30307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.61485966D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.85540 0.14460 Iteration 1 RMS(Cart)= 0.05966601 RMS(Int)= 0.00083662 Iteration 2 RMS(Cart)= 0.00142180 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31112 -0.00106 0.00030 -0.00366 -0.00336 3.30776 R2 3.25976 0.00008 0.00050 -0.00216 -0.00167 3.25809 R3 2.58456 -0.00021 0.00034 -0.00180 -0.00145 2.58311 R4 2.56697 0.00187 -0.00134 0.00832 0.00698 2.57395 R5 2.67477 0.00108 -0.00097 0.00602 0.00504 2.67982 R6 1.84105 0.00237 -0.00044 0.00505 0.00461 1.84566 R7 2.57241 -0.00107 -0.00052 0.00092 0.00039 2.57280 R8 2.55008 0.00004 0.00099 -0.00429 -0.00330 2.54678 R9 2.75006 0.00102 -0.00101 0.00635 0.00534 2.75540 R10 2.49722 0.00000 -0.00003 0.00012 0.00008 2.49730 R11 2.57424 -0.00010 -0.00010 0.00030 0.00020 2.57444 R12 2.50170 -0.00053 -0.00121 0.00479 0.00358 2.50529 R13 2.46036 0.00130 -0.00019 0.00227 0.00208 2.46245 R14 2.61588 0.00033 -0.00014 0.00115 0.00100 2.61689 R15 2.18590 0.00030 -0.00025 0.00127 0.00102 2.18692 R16 2.04041 -0.00025 -0.00015 0.00019 0.00004 2.04044 R17 2.03845 -0.00023 0.00007 -0.00077 -0.00070 2.03775 R18 2.95354 0.00025 0.00002 0.00057 0.00059 2.95413 R19 2.05768 0.00001 0.00035 -0.00152 -0.00117 2.05651 R20 2.05663 -0.00024 0.00016 -0.00120 -0.00104 2.05559 R21 2.97571 0.00188 0.00051 0.00283 0.00335 2.97906 R22 2.89953 -0.00135 -0.00044 -0.00124 -0.00168 2.89785 R23 2.91411 0.00014 0.00003 0.00023 0.00026 2.91437 R24 2.85346 0.00167 0.00011 0.00320 0.00331 2.85678 R25 2.06111 0.00020 0.00028 -0.00084 -0.00056 2.06056 R26 2.06146 -0.00003 -0.00009 0.00035 0.00025 2.06172 R27 2.06273 0.00010 0.00017 -0.00054 -0.00037 2.06236 R28 2.06206 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59065 -0.00043 -0.00004 -0.00048 -0.00053 2.59012 R30 2.03754 -0.00009 -0.00007 0.00013 0.00006 2.03761 R31 2.78370 0.00017 0.00013 -0.00022 -0.00009 2.78361 R32 2.69922 0.00001 0.00047 -0.00205 -0.00158 2.69763 R33 2.65496 -0.00006 -0.00037 0.00153 0.00116 2.65612 R34 2.65388 -0.00011 -0.00045 0.00180 0.00136 2.65524 R35 2.61863 0.00022 0.00011 -0.00018 -0.00006 2.61857 R36 2.04629 -0.00006 0.00012 -0.00067 -0.00055 2.04575 R37 2.65391 -0.00026 -0.00038 0.00128 0.00090 2.65481 R38 2.04615 -0.00009 0.00003 -0.00031 -0.00028 2.04587 R39 2.65111 -0.00012 -0.00032 0.00122 0.00090 2.65201 R40 2.62090 0.00027 0.00014 -0.00024 -0.00010 2.62080 R41 2.04648 -0.00011 -0.00000 -0.00020 -0.00020 2.04628 R42 2.04412 -0.00004 0.00003 -0.00021 -0.00018 2.04395 R43 2.64378 -0.00034 -0.00014 0.00009 -0.00006 2.64373 R44 2.63815 -0.00020 -0.00007 0.00002 -0.00005 2.63810 R45 2.61669 -0.00036 0.00010 -0.00100 -0.00090 2.61579 R46 2.04126 0.00015 0.00008 -0.00005 0.00002 2.04129 R47 2.61683 -0.00022 0.00014 -0.00091 -0.00077 2.61606 R48 2.62985 0.00036 0.00013 -0.00001 0.00012 2.62997 R49 2.04527 -0.00006 -0.00002 -0.00004 -0.00005 2.04521 R50 2.61648 0.00001 -0.00002 0.00015 0.00013 2.61661 R51 2.04556 -0.00002 0.00005 -0.00026 -0.00021 2.04535 A1 1.55845 0.00069 -0.00010 0.00213 0.00204 1.56049 A2 1.87331 -0.00016 0.00143 -0.00701 -0.00558 1.86772 A3 1.90277 0.00101 0.00047 0.00060 0.00107 1.90384 A4 2.11373 -0.00069 -0.00128 0.00379 0.00251 2.11624 A5 2.26667 -0.00032 0.00080 -0.00436 -0.00356 2.26311 A6 1.80123 -0.00194 -0.00145 0.00070 -0.00075 1.80048 A7 1.79844 -0.00179 -0.00099 -0.00079 -0.00178 1.79667 A8 1.96505 0.00092 0.00059 0.00034 0.00093 1.96598 A9 1.99546 0.00226 0.00169 -0.00067 0.00102 1.99647 A10 2.12978 -0.00118 -0.00086 0.00019 -0.00068 2.12910 A11 2.15794 -0.00108 -0.00083 0.00047 -0.00036 2.15758 A12 1.92688 0.00046 0.00028 0.00016 0.00043 1.92731 A13 2.14791 0.00034 0.00023 0.00072 0.00095 2.14886 A14 2.20836 -0.00080 -0.00051 -0.00093 -0.00145 2.20691 A15 1.98320 0.00107 0.00049 0.00128 0.00176 1.98496 A16 1.89607 -0.00043 0.00077 -0.00286 -0.00210 1.89397 A17 1.85549 -0.00055 -0.00121 0.00061 -0.00060 1.85489 A18 1.92584 0.00013 -0.00027 0.00468 0.00441 1.93025 A19 1.91026 -0.00046 -0.00036 -0.00190 -0.00225 1.90801 A20 1.88971 0.00020 0.00058 -0.00216 -0.00158 1.88813 A21 1.91733 -0.00090 0.00042 -0.00311 -0.00269 1.91464 A22 1.91532 0.00212 0.00143 0.00722 0.00866 1.92398 A23 1.87061 -0.00080 -0.00137 -0.00047 -0.00183 1.86878 A24 1.89974 -0.00013 0.00053 -0.00078 -0.00025 1.89949 A25 1.92359 0.00135 -0.00009 0.00232 0.00223 1.92582 A26 1.93721 -0.00164 -0.00093 -0.00515 -0.00607 1.93114 A27 1.95731 -0.00054 -0.00015 0.00271 0.00252 1.95983 A28 1.92587 0.00263 0.00154 0.00973 0.01126 1.93713 A29 1.88402 -0.00084 -0.00072 -0.00464 -0.00535 1.87867 A30 1.91531 -0.00106 -0.00014 0.00132 0.00112 1.91643 A31 1.89509 0.00046 -0.00009 -0.00472 -0.00481 1.89028 A32 1.88430 -0.00070 -0.00050 -0.00508 -0.00556 1.87874 A33 1.93473 0.00010 -0.00050 0.00275 0.00225 1.93698 A34 1.91859 0.00003 0.00067 -0.00290 -0.00224 1.91635 A35 1.93328 -0.00012 -0.00014 0.00006 -0.00008 1.93320 A36 1.89318 -0.00005 0.00014 -0.00076 -0.00062 1.89256 A37 1.89632 0.00003 -0.00034 0.00172 0.00138 1.89770 A38 1.88656 0.00002 0.00018 -0.00092 -0.00075 1.88582 A39 1.98057 -0.00107 -0.00029 -0.00147 -0.00179 1.97878 A40 2.13325 -0.00043 -0.00061 0.00128 0.00061 2.13386 A41 2.16933 0.00150 0.00087 0.00005 0.00087 2.17020 A42 1.93011 0.00023 0.00013 -0.00024 -0.00012 1.92999 A43 2.10311 -0.00019 0.00025 -0.00161 -0.00136 2.10176 A44 2.24973 -0.00004 -0.00039 0.00184 0.00145 2.25119 A45 1.99053 -0.00077 -0.00034 -0.00073 -0.00107 1.98945 A46 2.08866 0.00059 0.00009 0.00125 0.00135 2.09001 A47 2.20390 0.00018 0.00024 -0.00052 -0.00028 2.20363 A48 2.11495 -0.00011 0.00027 -0.00149 -0.00122 2.11373 A49 2.09673 0.00032 0.00006 0.00063 0.00069 2.09742 A50 2.07150 -0.00021 -0.00033 0.00086 0.00053 2.07204 A51 2.11030 0.00011 0.00017 -0.00040 -0.00024 2.11006 A52 2.09925 -0.00007 -0.00035 0.00135 0.00100 2.10025 A53 2.07352 -0.00005 0.00018 -0.00091 -0.00073 2.07279 A54 2.09176 0.00005 0.00039 -0.00162 -0.00123 2.09053 A55 2.09737 -0.00003 0.00040 -0.00184 -0.00144 2.09593 A56 2.09402 -0.00002 -0.00079 0.00346 0.00267 2.09669 A57 2.09542 0.00015 0.00027 -0.00076 -0.00049 2.09493 A58 2.09694 -0.00008 0.00051 -0.00246 -0.00195 2.09498 A59 2.09083 -0.00007 -0.00078 0.00322 0.00244 2.09327 A60 2.09196 0.00002 0.00058 -0.00252 -0.00194 2.09001 A61 2.09369 -0.00001 -0.00075 0.00327 0.00252 2.09621 A62 2.09753 -0.00000 0.00017 -0.00075 -0.00058 2.09695 A63 2.10997 0.00011 -0.00003 0.00048 0.00045 2.11042 A64 2.08473 0.00007 -0.00041 0.00219 0.00178 2.08651 A65 2.08846 -0.00018 0.00044 -0.00268 -0.00224 2.08622 A66 2.10170 -0.00024 -0.00046 0.00143 0.00095 2.10265 A67 2.14892 -0.00018 0.00002 -0.00053 -0.00053 2.14840 A68 2.03251 0.00041 0.00043 -0.00078 -0.00037 2.03214 A69 2.09453 -0.00030 -0.00001 -0.00099 -0.00100 2.09354 A70 2.08958 0.00015 -0.00032 0.00192 0.00160 2.09118 A71 2.09908 0.00015 0.00033 -0.00093 -0.00061 2.09847 A72 2.06632 -0.00031 0.00042 -0.00270 -0.00228 2.06403 A73 2.07209 -0.00005 -0.00002 -0.00006 -0.00008 2.07201 A74 2.14478 0.00036 -0.00040 0.00276 0.00236 2.14715 A75 2.05676 -0.00020 0.00034 -0.00202 -0.00168 2.05508 A76 2.10561 0.00026 -0.00064 0.00380 0.00316 2.10877 A77 2.12081 -0.00006 0.00030 -0.00178 -0.00148 2.11934 A78 2.08041 -0.00005 -0.00005 0.00023 0.00018 2.08059 A79 2.11763 -0.00004 0.00040 -0.00205 -0.00165 2.11598 A80 2.08514 0.00009 -0.00034 0.00181 0.00147 2.08661 A81 2.08288 -0.00015 0.00021 -0.00139 -0.00119 2.08169 A82 2.04293 0.00038 0.00010 0.00060 0.00069 2.04362 A83 2.15737 -0.00022 -0.00031 0.00080 0.00049 2.15786 A84 3.14616 -0.00044 -0.00092 -0.01339 -0.01431 3.13185 A85 3.13754 0.00032 0.00101 0.00827 0.00928 3.14682 D1 -0.00402 0.00017 0.00034 0.00796 0.00830 0.00428 D2 3.12849 -0.00023 -0.00110 -0.00865 -0.00975 3.11874 D3 0.00902 -0.00011 -0.00016 -0.00538 -0.00555 0.00347 D4 -3.11149 -0.00005 0.00039 -0.00507 -0.00469 -3.11619 D5 1.27767 0.00025 -0.00783 0.04978 0.04195 1.31962 D6 -0.81036 -0.00035 -0.00965 0.04819 0.03855 -0.77181 D7 -2.91557 0.00089 -0.00851 0.05055 0.04204 -2.87353 D8 -0.00180 -0.00006 0.00002 -0.00251 -0.00249 -0.00430 D9 3.13476 0.00004 -0.00011 0.00222 0.00213 3.13688 D10 0.00263 -0.00003 -0.00033 0.00128 0.00096 0.00358 D11 -3.13019 0.00013 -0.00073 0.00729 0.00656 -3.12363 D12 -3.13335 -0.00014 -0.00018 -0.00403 -0.00420 -3.13755 D13 0.01702 0.00002 -0.00058 0.00198 0.00140 0.01842 D14 -1.65064 0.00041 -0.00076 0.01607 0.01530 -1.63534 D15 2.48180 -0.00018 -0.00133 0.01128 0.00995 2.49175 D16 0.45154 0.00009 -0.00174 0.01488 0.01314 0.46468 D17 1.48475 0.00053 -0.00092 0.02192 0.02100 1.50575 D18 -0.66600 -0.00005 -0.00149 0.01713 0.01565 -0.65035 D19 -2.69625 0.00022 -0.00190 0.02074 0.01883 -2.67742 D20 0.00045 0.00014 0.00030 0.00300 0.00330 0.00375 D21 3.13608 0.00001 0.00012 -0.00002 0.00010 3.13618 D22 0.00107 -0.00016 -0.00049 -0.00228 -0.00276 -0.00169 D23 -3.13445 -0.00003 -0.00030 0.00080 0.00049 -3.13396 D24 -0.00219 0.00011 0.00047 0.00051 0.00098 -0.00121 D25 3.13024 -0.00005 0.00090 -0.00574 -0.00484 3.12541 D26 -0.00216 -0.00018 -0.00043 -0.00824 -0.00865 -0.01082 D27 -3.13446 0.00024 0.00107 0.00877 0.00983 -3.12463 D28 0.00947 0.00008 0.00030 0.00399 0.00429 0.01376 D29 3.13664 0.00007 -0.00006 0.00441 0.00435 3.14100 D30 0.96869 -0.00125 -0.01036 -0.00214 -0.01249 0.95620 D31 3.06620 0.00073 -0.00801 0.00434 -0.00368 3.06252 D32 -1.08865 -0.00054 -0.00888 -0.00107 -0.00995 -1.09861 D33 3.10306 -0.00095 -0.00921 -0.00144 -0.01064 3.09242 D34 -1.08262 0.00103 -0.00687 0.00504 -0.00182 -1.08444 D35 1.04572 -0.00024 -0.00773 -0.00037 -0.00810 1.03762 D36 -1.10232 -0.00091 -0.00889 -0.00241 -0.01130 -1.11362 D37 0.99518 0.00106 -0.00654 0.00406 -0.00248 0.99270 D38 3.12352 -0.00020 -0.00741 -0.00135 -0.00876 3.11476 D39 -1.08779 0.00025 0.00327 0.01908 0.02235 -1.06544 D40 1.05321 0.00041 0.00411 0.02970 0.03384 1.08705 D41 3.10857 0.00056 0.00394 0.02631 0.03025 3.13883 D42 3.09665 0.00015 0.00155 0.01899 0.02053 3.11718 D43 -1.04554 0.00030 0.00239 0.02962 0.03202 -1.01352 D44 1.00982 0.00045 0.00222 0.02622 0.02844 1.03826 D45 0.97660 -0.00040 0.00190 0.01988 0.02177 0.99837 D46 3.11760 -0.00024 0.00274 0.03051 0.03326 -3.13233 D47 -1.11022 -0.00010 0.00257 0.02711 0.02967 -1.08055 D48 -0.00062 0.00035 -0.00296 -0.05166 -0.05461 -0.05523 D49 -3.13094 0.00013 -0.00257 -0.06383 -0.06640 3.08585 D50 2.08531 -0.00045 -0.00332 -0.05438 -0.05770 2.02761 D51 -1.04501 -0.00067 -0.00293 -0.06655 -0.06948 -1.11449 D52 -2.09187 -0.00080 -0.00332 -0.05719 -0.06051 -2.15238 D53 1.06099 -0.00102 -0.00293 -0.06936 -0.07229 0.98870 D54 1.02697 0.00111 -0.00060 0.01468 0.01408 1.04104 D55 3.11988 0.00112 -0.00031 0.01360 0.01329 3.13316 D56 -1.07955 0.00108 0.00025 0.01064 0.01088 -1.06866 D57 -1.12000 -0.00113 -0.00238 -0.00062 -0.00300 -1.12300 D58 0.97291 -0.00112 -0.00209 -0.00171 -0.00379 0.96912 D59 3.05667 -0.00116 -0.00153 -0.00467 -0.00619 3.05048 D60 3.10730 0.00004 -0.00165 0.00749 0.00584 3.11315 D61 -1.08297 0.00006 -0.00136 0.00641 0.00505 -1.07792 D62 1.00079 0.00002 -0.00080 0.00345 0.00265 1.00344 D63 2.35085 -0.00002 -0.00434 0.01170 0.00735 2.35820 D64 -0.80082 -0.00047 -0.00596 -0.00675 -0.01273 -0.81356 D65 -1.76693 0.00037 -0.00356 0.02270 0.01915 -1.74777 D66 1.36459 -0.00008 -0.00518 0.00425 -0.00092 1.36366 D67 0.29566 -0.00007 -0.00404 0.01483 0.01080 0.30646 D68 -2.85601 -0.00053 -0.00566 -0.00363 -0.00928 -2.86529 D69 -0.01230 0.00005 -0.00003 0.00211 0.00207 -0.01022 D70 -3.13835 0.00007 0.00036 0.00164 0.00199 -3.13636 D71 3.10595 -0.00002 -0.00063 0.00171 0.00108 3.10703 D72 -0.02010 0.00000 -0.00024 0.00124 0.00099 -0.01910 D73 2.85110 0.00007 -0.00093 0.00772 0.00678 2.85789 D74 -0.29341 0.00006 -0.00108 0.00812 0.00704 -0.28637 D75 -0.30682 0.00004 -0.00134 0.00819 0.00685 -0.29997 D76 2.83185 0.00003 -0.00149 0.00860 0.00711 2.83896 D77 3.12684 0.00002 -0.00029 0.00198 0.00169 3.12853 D78 -0.03124 0.00002 -0.00094 0.00487 0.00393 -0.02732 D79 -0.01187 0.00003 -0.00015 0.00158 0.00143 -0.01044 D80 3.11322 0.00003 -0.00080 0.00448 0.00368 3.11690 D81 -3.12927 -0.00001 0.00039 -0.00219 -0.00180 -3.13107 D82 0.00457 -0.00004 0.00055 -0.00356 -0.00301 0.00155 D83 0.00948 -0.00002 0.00025 -0.00180 -0.00155 0.00792 D84 -3.13987 -0.00004 0.00041 -0.00317 -0.00277 3.14055 D85 0.00642 -0.00001 -0.00011 0.00018 0.00007 0.00648 D86 3.13886 -0.00001 -0.00030 0.00093 0.00063 3.13949 D87 -3.11892 -0.00001 0.00054 -0.00270 -0.00216 -3.12108 D88 0.01352 -0.00001 0.00035 -0.00194 -0.00159 0.01193 D89 3.14096 -0.00003 0.00017 -0.00176 -0.00159 3.13937 D90 0.00161 -0.00002 0.00027 -0.00175 -0.00148 0.00014 D91 0.00850 -0.00003 0.00035 -0.00249 -0.00213 0.00636 D92 -3.13085 -0.00001 0.00045 -0.00247 -0.00202 -3.13287 D93 3.13987 0.00004 -0.00007 0.00154 0.00147 3.14134 D94 0.00143 0.00003 -0.00037 0.00265 0.00229 0.00372 D95 -0.00397 0.00002 -0.00017 0.00153 0.00136 -0.00261 D96 3.14077 0.00002 -0.00047 0.00264 0.00217 -3.14024 D97 -0.00167 -0.00001 -0.00009 0.00026 0.00017 -0.00150 D98 -3.13549 0.00002 -0.00025 0.00161 0.00136 -3.13413 D99 3.13676 0.00000 0.00021 -0.00085 -0.00064 3.13612 D100 0.00294 0.00002 0.00005 0.00050 0.00055 0.00350 D101 -3.13230 -0.00004 0.00019 -0.00399 -0.00381 -3.13611 D102 0.01050 -0.00011 -0.00061 -0.00271 -0.00332 0.00718 D103 -0.00125 0.00016 -0.00018 0.00739 0.00721 0.00596 D104 3.14155 0.00010 -0.00097 0.00867 0.00770 -3.13394 D105 -0.00768 -0.00014 -0.00042 -0.00034 -0.00077 -0.00845 D106 3.13224 0.00009 -0.00029 0.00590 0.00560 3.13785 D107 -3.13842 -0.00035 -0.00004 -0.01208 -0.01212 3.13265 D108 0.00151 -0.00012 0.00009 -0.00584 -0.00575 -0.00424 D109 3.14133 -0.00007 0.00027 -0.00375 -0.00348 3.13784 D110 0.00043 -0.00009 0.00019 -0.00432 -0.00413 -0.00370 D111 -0.00148 -0.00000 0.00107 -0.00504 -0.00397 -0.00545 D112 3.14081 -0.00003 0.00099 -0.00560 -0.00462 3.13620 D113 -3.14066 -0.00005 -0.00017 -0.00148 -0.00165 3.14088 D114 0.00045 0.00002 -0.00028 0.00174 0.00146 0.00192 D115 0.00024 -0.00003 -0.00009 -0.00091 -0.00100 -0.00077 D116 3.14135 0.00004 -0.00020 0.00231 0.00211 -3.13973 D117 -0.00003 0.00007 -0.00000 0.00264 0.00264 0.00261 D118 -3.14116 0.00011 0.00008 0.00378 0.00386 -3.13730 D119 -3.14113 -0.00000 0.00011 -0.00061 -0.00049 3.14156 D120 0.00092 0.00004 0.00019 0.00053 0.00072 0.00164 D121 3.13908 0.00023 0.00013 0.00693 0.00706 -3.13705 D122 -0.00088 0.00000 0.00000 0.00082 0.00082 -0.00007 D123 -0.00296 0.00019 0.00005 0.00581 0.00586 0.00289 D124 3.14026 -0.00004 -0.00008 -0.00030 -0.00038 3.13988 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.312450 0.001800 NO RMS Displacement 0.059655 0.001200 NO Predicted change in Energy=-2.928605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.953675 7.994244 6.708805 2 9 0 -2.047046 10.729562 2.752792 3 9 0 2.411021 9.442223 -0.087636 4 8 0 1.124874 8.409912 4.433236 5 7 0 1.148929 11.238008 5.079065 6 7 0 2.166552 11.031428 5.959613 7 7 0 2.683212 12.718109 4.553419 8 7 0 -0.476393 7.366192 6.507780 9 7 0 3.708336 4.143033 12.031058 10 6 0 3.060654 11.937265 5.604025 11 6 0 1.479715 12.250195 4.253020 12 6 0 -0.062314 10.427247 5.119056 13 6 0 -0.025270 9.193220 4.160107 14 6 0 -1.331698 8.338692 4.379706 15 6 0 -1.393811 7.114133 3.444277 16 6 0 -1.450109 7.890542 5.818630 17 6 0 -2.173162 7.288279 8.074441 18 6 0 -0.857629 7.024440 7.794452 19 6 0 2.945963 4.633308 11.311557 20 6 0 0.123274 6.417423 8.710509 21 6 0 -0.110178 6.368357 10.095676 22 6 0 0.808525 5.782547 10.951795 23 6 0 1.994546 5.235669 10.434176 24 6 0 2.244364 5.284665 9.054075 25 6 0 1.315847 5.871002 8.207042 26 6 0 0.080222 9.654589 2.701489 27 6 0 1.208461 9.338271 1.937147 28 6 0 1.295293 9.765818 0.623482 29 6 0 0.302326 10.504692 0.003376 30 6 0 -0.829215 10.823270 0.748368 31 6 0 -0.914625 10.397287 2.063090 32 1 0 4.003700 12.043122 6.119131 33 1 0 0.826749 12.613681 3.475645 34 1 0 0.946537 7.918346 5.258140 35 1 0 -2.186386 8.979788 4.161820 36 1 0 -2.726153 7.094353 8.979553 37 1 0 -1.009561 6.801767 10.514256 38 1 0 0.616299 5.753709 12.016829 39 1 0 3.157048 4.862867 8.652021 40 1 0 1.508754 5.900647 7.143187 41 1 0 2.008559 8.759296 2.374719 42 1 0 0.406625 10.819170 -1.026942 43 1 0 -1.641522 11.395065 0.318602 44 1 0 -0.913175 11.065500 4.888892 45 1 0 -0.164590 10.082359 6.145621 46 1 0 -0.539560 6.455094 3.606256 47 1 0 -2.307285 6.548536 3.635898 48 1 0 -1.402385 7.426086 2.398706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894279 0.000000 3 F 8.778850 5.440555 0.000000 4 O 4.688876 4.273844 4.812288 0.000000 5 N 5.478084 3.985513 5.613601 2.900999 0.000000 6 N 6.000208 5.303699 6.257361 3.207377 1.361468 7 N 7.663881 5.438007 5.687259 4.582949 2.195684 8 N 2.563550 5.280070 7.493102 2.820841 4.435521 9 N 9.356313 12.751196 13.290116 9.088864 10.257653 10 C 7.275995 5.972996 6.248381 4.190490 2.102199 11 C 6.618077 4.123234 5.252936 3.860850 1.347699 12 C 4.099606 3.103185 5.847845 2.439140 1.458095 13 C 4.063121 2.903181 4.903146 1.418098 2.530688 14 C 2.859048 2.979065 5.931515 2.458187 3.879258 15 C 3.723562 3.738475 5.689566 3.000143 5.113159 16 C 1.750393 4.220868 7.224958 2.969781 4.302032 17 C 1.724108 6.338634 9.605921 5.039195 5.967321 18 C 2.551971 6.368750 8.868881 4.140970 5.399422 19 C 8.202862 11.633869 12.383595 8.055458 9.257178 20 C 3.995097 7.668065 9.580738 4.823721 6.121877 21 C 4.711675 8.757254 10.931832 6.144634 7.103888 22 C 6.086766 9.992541 11.740113 7.035250 8.022897 23 C 6.780340 10.272340 11.339183 6.844226 8.088284 24 C 6.313614 9.368525 10.044100 5.689691 7.241752 25 C 4.998168 8.041361 9.096961 4.552378 6.214245 26 C 5.293378 2.384003 3.641008 2.374756 3.049953 27 C 6.472905 3.633083 2.357266 2.664450 3.672083 28 C 7.630422 4.078479 1.362076 4.047437 4.694782 29 C 7.865536 3.623452 2.362989 4.968737 5.197799 30 C 6.931344 2.347256 3.620127 4.818818 4.779121 31 C 5.613823 1.366921 4.074026 3.704971 3.749823 32 H 8.071318 7.047638 6.915581 4.932554 3.143193 33 H 6.788529 3.511570 5.026434 4.321751 2.137109 34 H 4.161951 4.810534 5.748412 0.976683 3.330643 35 H 2.836752 2.250884 6.277569 3.370885 4.131007 36 H 2.453134 7.242132 10.682554 6.101648 6.884761 37 H 4.436557 8.760380 11.448690 6.642345 7.340341 38 H 6.777893 10.847806 12.780620 8.051394 8.859672 39 H 7.136003 9.813337 9.894880 5.874470 7.578982 40 H 4.948242 7.432207 8.101953 3.713167 5.733889 41 H 6.632750 4.524689 2.586804 2.267258 3.767819 42 H 8.894583 4.507208 2.606891 6.011152 6.165206 43 H 7.356767 2.555901 4.516827 5.787426 5.520262 44 H 4.111975 2.441606 6.200898 3.378375 2.078027 45 H 3.529361 3.933675 6.774735 2.718834 2.048999 46 H 4.221698 4.612156 5.592290 2.697323 5.281706 47 H 3.456971 4.281189 6.670873 3.984996 6.001608 48 H 4.615870 3.384364 4.978832 3.390320 5.312652 6 7 8 9 10 6 N 0.000000 7 N 2.255928 0.000000 8 N 4.551878 6.515032 0.000000 9 N 9.310722 11.423568 7.642467 0.000000 10 C 1.321515 1.362334 5.849973 10.123059 0.000000 11 C 2.206716 1.325740 5.723966 11.453851 2.102975 12 C 2.457522 3.620209 3.386749 10.073973 3.502611 13 C 3.379543 4.462669 3.008838 10.069562 4.374656 14 C 4.688783 5.943818 2.491185 10.077137 5.808739 15 C 5.860742 7.018323 3.207841 10.420756 6.911539 16 C 4.792210 6.480008 1.303071 8.902115 6.063746 17 C 6.108746 8.091046 2.310741 7.754961 7.423535 18 C 5.344929 7.447129 1.384796 6.862899 6.654831 19 C 8.377752 10.540659 6.500572 1.157266 9.270214 20 C 5.747300 7.970779 2.472201 5.389951 6.981913 21 C 6.635869 8.879133 3.742029 4.824813 7.825717 22 C 7.369998 9.620587 4.889602 3.501673 8.458799 23 C 7.324078 9.541723 5.105022 2.584756 8.329366 24 C 6.527407 8.700839 4.268359 3.508414 7.538320 25 C 5.692507 7.880452 2.887075 4.830423 6.827855 26 C 4.106559 4.426099 4.475984 11.427218 4.745345 27 C 4.468216 4.521402 5.255332 11.624411 4.861212 28 C 5.552941 5.107518 6.597123 12.944933 5.712923 29 C 6.263350 5.592024 7.263874 14.026288 6.405303 30 C 6.014568 5.514161 6.726567 13.874943 6.320560 31 C 5.007862 4.953018 5.397671 12.643095 5.541895 32 H 2.103350 2.156560 6.488139 9.871653 1.079757 33 H 3.235536 2.149175 6.199045 12.379440 3.158777 34 H 3.416399 5.152708 1.972613 8.231218 4.554211 35 H 5.137057 6.151534 3.321340 10.957503 6.193388 36 H 6.968440 8.970982 3.353353 7.708737 8.266506 37 H 6.980150 9.174489 4.081016 5.623887 8.188429 38 H 8.182144 10.415253 5.843261 3.486427 9.237711 39 H 6.803035 8.872874 4.905741 3.498568 7.703680 40 H 5.306455 7.386748 2.548013 5.640803 6.420138 41 H 4.247236 4.568817 5.019753 10.837160 4.651323 42 H 7.207937 6.318959 8.335156 15.032747 7.229366 43 H 6.815766 6.195760 7.476314 14.778180 7.095079 44 H 3.260724 3.972110 4.061584 10.967656 4.130703 45 H 2.523798 4.194313 2.757887 9.214854 3.759815 46 H 5.814135 7.106950 3.041863 9.714296 6.856152 47 H 6.746199 7.988150 3.502633 10.604380 7.856635 48 H 6.198053 7.024272 4.212546 11.387718 7.109397 11 12 13 14 15 11 C 0.000000 12 C 2.539885 0.000000 13 C 3.408623 1.563258 0.000000 14 C 4.818708 2.553436 1.576450 0.000000 15 C 5.940568 3.943918 2.589965 1.542216 0.000000 16 C 5.481020 2.974937 2.545159 1.511741 2.498706 17 C 7.250337 4.800323 4.854302 3.932238 4.698525 18 C 6.731526 4.401064 4.313338 3.689511 4.384011 19 C 10.487602 8.998140 8.986893 8.948676 9.321063 20 C 7.465277 5.386248 5.332285 4.956215 5.524504 21 C 8.441588 6.422120 6.574042 6.168196 6.815057 22 C 9.335660 7.506826 7.645582 7.369314 7.936386 23 C 9.363509 7.709323 7.688030 7.572929 7.991763 24 C 8.494318 6.873958 6.661754 6.630613 6.932035 25 C 7.507013 5.674007 5.404942 5.267588 5.618856 26 C 3.332116 2.542035 1.533479 2.557639 3.029592 27 C 3.730436 3.595174 2.546504 3.663012 3.740328 28 C 4.402236 4.742443 3.818307 4.800727 4.713767 29 C 4.742627 5.129244 4.371006 5.149160 5.119821 30 C 4.432817 4.455096 3.865664 4.428570 4.619999 31 C 3.736567 3.172737 2.576473 3.127055 3.593939 32 H 3.145750 4.488170 5.309643 6.724200 7.783501 33 H 1.078332 2.876061 3.590819 4.873577 5.931012 34 H 4.478779 2.707712 1.943036 2.477638 3.068238 35 H 4.913672 2.742830 2.171630 1.090399 2.150282 36 H 8.161626 5.753925 5.909912 4.965025 5.693400 37 H 8.665156 6.568833 6.860253 6.332347 7.087300 38 H 10.160047 8.359531 8.600577 8.294726 8.909542 39 H 8.759981 7.335425 7.004026 7.105130 7.273177 40 H 6.976436 5.201487 4.700322 4.652855 4.855859 41 H 3.999258 3.821251 2.740869 3.918443 3.927676 42 H 5.574707 6.176309 5.453048 6.197288 6.079529 43 H 5.094411 5.145379 4.713551 5.092148 5.306372 44 H 2.744769 1.088259 2.196574 2.805337 4.234528 45 H 3.314392 1.087770 2.179964 2.742439 4.197452 46 H 6.170816 4.277186 2.840524 2.184867 1.091014 47 H 6.872491 4.720598 3.532243 2.170180 1.091354 48 H 5.917518 4.266504 2.849867 2.182248 1.091150 16 17 18 19 20 16 C 0.000000 17 C 2.444220 0.000000 18 C 2.237194 1.370632 0.000000 19 C 7.752888 6.613111 5.705686 0.000000 20 C 3.606740 2.537044 1.473024 4.232740 0.000000 21 C 4.733454 3.031097 2.506942 3.718704 1.405559 22 C 5.991198 4.408725 3.779839 2.453328 2.428168 23 C 6.341708 5.210696 4.278171 1.427526 2.805215 24 C 5.559481 4.948605 3.773040 2.452087 2.429033 25 C 4.175352 3.768215 2.494924 3.718492 1.405092 26 C 3.894912 6.288543 5.808229 10.371065 6.825644 27 C 4.922380 7.300974 6.628014 10.631799 7.455697 28 C 6.167937 8.584007 7.973270 11.970894 8.830933 29 C 6.612260 9.034127 8.611534 13.012952 9.620394 30 C 5.890158 8.244617 8.004950 12.812048 9.149558 31 C 4.546933 6.883763 6.650403 11.561217 7.816951 32 H 6.861359 8.036504 7.185151 9.109634 7.308996 33 H 5.742970 7.649072 7.261463 11.383275 8.142008 34 H 2.461469 4.249830 3.238357 7.171683 3.853489 35 H 2.115084 4.262627 4.334167 9.815887 5.708837 36 H 3.500519 1.078254 2.213760 6.608168 2.941064 37 H 4.840291 2.746517 2.733130 4.580838 2.164380 38 H 6.874138 5.067388 4.649268 2.679559 3.408129 39 H 6.198452 5.884502 4.639553 2.677758 3.409376 40 H 3.803814 4.043422 2.699411 4.587704 2.154787 41 H 4.957584 7.220632 6.371677 9.887851 7.012910 42 H 7.673733 10.097409 9.685830 14.033948 10.689884 43 H 6.524464 8.792120 8.695125 13.697133 9.915419 44 H 3.351578 5.099284 4.977503 9.875053 6.106030 45 H 2.561941 3.944818 3.542572 8.127398 4.482552 46 H 2.790019 4.829858 4.238668 8.650979 5.147248 47 H 2.701861 4.501764 4.429623 9.496339 5.628187 48 H 3.451649 5.729490 5.438029 10.302750 6.571445 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.414007 1.404866 0.000000 24 C 2.793419 2.431226 1.403384 0.000000 25 C 2.418232 2.792645 2.413381 1.386867 0.000000 26 C 8.093798 9.142794 9.109661 8.008439 6.793630 27 C 8.781845 9.698814 9.468303 8.255634 7.165547 28 C 10.160735 11.080498 10.828708 9.594601 8.525279 29 C 10.914850 11.934101 11.807955 10.627105 9.476204 30 C 10.379568 11.497870 11.532987 10.445468 9.206414 31 C 9.022298 10.162389 10.255762 9.219110 7.950497 32 H 8.058527 8.529864 8.306487 7.575348 7.048332 33 H 9.149138 10.127070 10.208818 9.318959 8.251609 34 H 5.188532 6.082630 5.923379 4.798933 3.608882 35 H 6.807412 8.080570 8.416714 7.564367 6.188215 36 H 2.935324 4.254941 5.277844 5.290233 4.293148 37 H 1.082563 2.129716 3.388766 3.875791 3.405449 38 H 2.143919 1.082627 2.161648 3.412991 3.875255 39 H 3.876262 3.413258 2.160201 1.082845 2.145778 40 H 3.399542 3.874243 3.392462 2.138235 1.081609 41 H 8.355766 9.157912 8.796079 7.532760 6.545081 42 H 11.991224 13.000740 12.847342 11.646242 10.515584 43 H 11.099729 12.270611 12.388866 11.346612 10.074164 44 H 7.058227 8.223907 8.555230 7.793386 6.554500 45 H 5.422150 6.521859 6.822315 6.105738 4.916978 46 H 6.504188 7.498439 7.384388 6.228874 4.995090 47 H 6.825576 7.988577 8.151439 7.188291 5.872095 48 H 7.876036 8.985804 8.994768 7.885328 6.598775 26 27 28 29 30 26 C 0.000000 27 C 1.398999 0.000000 28 C 2.409747 1.384215 0.000000 29 C 2.837573 2.433329 1.384359 0.000000 30 C 2.451035 2.787569 2.376412 1.391721 0.000000 31 C 1.396021 2.375893 2.712003 2.394770 1.384648 32 H 5.725298 5.711266 6.536339 7.312277 7.327360 33 H 3.148467 3.638817 4.057670 4.096280 3.658665 34 H 3.209596 3.621296 5.001484 5.892092 5.650657 35 H 2.779466 4.074637 5.025909 5.080519 4.109987 36 H 7.337890 8.373281 9.650526 10.068458 9.233396 37 H 8.388417 9.215219 10.579478 11.221020 10.563029 38 H 10.113348 10.714464 12.098198 12.922596 12.440586 39 H 8.236278 8.301551 9.589707 10.713481 10.671664 40 H 5.988444 6.245822 7.582326 8.580769 8.401906 41 H 2.151002 1.080202 2.142116 3.403072 3.867552 42 H 3.919692 3.409080 2.150159 1.082280 2.163109 43 H 3.416404 3.869431 3.372281 2.161175 1.082355 44 H 2.786079 4.024607 4.975964 5.065591 4.148453 45 H 3.479218 4.488896 5.720618 6.174427 5.488262 46 H 3.382233 3.762208 4.819182 5.485322 5.228038 47 H 4.027515 4.798838 5.692462 5.971303 5.366178 48 H 2.693702 3.268946 3.987886 4.256931 3.820078 31 32 33 34 35 31 C 0.000000 32 H 6.584084 0.000000 33 H 3.152792 4.172118 0.000000 34 H 4.451676 5.205893 5.023725 0.000000 35 H 2.833963 7.178596 4.770220 3.484793 0.000000 36 H 7.875815 8.829680 8.566160 5.293064 5.201612 37 H 9.184715 8.480666 9.310877 5.718375 6.817781 38 H 11.089791 9.263587 10.956977 7.104547 8.942248 39 H 9.519576 7.660836 9.607303 5.073533 8.103285 40 H 7.204160 6.708460 7.679897 2.817907 5.658950 41 H 3.365283 5.365139 4.179114 3.185782 4.565075 42 H 3.387032 8.093415 4.865189 6.943238 6.085251 43 H 2.137096 8.120015 4.188593 6.571504 4.571735 44 H 2.903734 5.161869 2.724237 3.674160 2.549489 45 H 4.162786 4.606510 3.810396 2.589436 3.039537 46 H 4.250049 7.627700 6.309679 2.660509 3.065088 47 H 4.384759 8.728428 6.828898 3.885281 2.490421 48 H 3.029618 8.023985 5.748042 3.733111 2.477341 36 37 38 39 40 36 H 0.000000 37 H 2.321122 0.000000 38 H 4.711089 2.449403 0.000000 39 H 6.300703 4.958617 4.309401 0.000000 40 H 4.767767 4.303258 4.956859 2.463826 0.000000 41 H 8.295382 8.899047 10.195207 7.477012 5.582112 42 H 11.127376 12.302210 13.994386 11.692933 9.599873 43 H 9.730602 11.200407 13.182230 11.625048 9.310630 44 H 5.982508 7.059280 9.020084 8.318685 6.133783 45 H 4.849840 5.528221 7.336081 6.675209 4.613234 46 H 5.836279 6.932643 8.518549 6.454443 4.124668 47 H 5.387765 7.004286 8.911740 7.606701 5.223313 48 H 6.720859 8.149002 9.968963 8.152451 5.771637 41 42 43 44 45 41 H 0.000000 42 H 4.287256 0.000000 43 H 4.949544 2.517350 0.000000 44 H 4.491790 6.066271 4.639682 0.000000 45 H 4.548931 7.232900 6.152940 1.762474 0.000000 46 H 3.649513 6.434823 6.035420 4.800061 4.443649 47 H 5.010444 6.880821 5.910714 4.890450 4.835055 48 H 3.662317 5.149816 4.487406 4.436856 4.756815 46 47 48 46 H 0.000000 47 H 1.770441 0.000000 48 H 1.773547 1.766234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2274865 0.0709897 0.0645111 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 3101.1421353090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-96222.chk" B after Tr= 0.026616 0.005883 -0.008935 Rot= 1.000000 -0.000182 0.000584 -0.000499 Ang= -0.09 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2876 2411. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1290 228. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82663320 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000016186 0.000633548 -0.000247795 2 9 0.000260083 0.001226612 -0.000002079 3 9 -0.000313777 0.000054764 0.000119550 4 8 -0.000711990 -0.000664538 0.001159816 5 7 0.001155211 -0.000087885 0.000971038 6 7 -0.000322810 -0.001841373 0.001222388 7 7 -0.000249749 0.000707405 -0.000859606 8 7 0.000065332 0.000026730 -0.000638547 9 7 -0.000218563 0.000418548 -0.000811933 10 6 -0.002803846 0.000110894 -0.001603012 11 6 0.001301264 0.000607081 0.000554674 12 6 0.001230219 -0.000121103 -0.000488487 13 6 -0.001289152 -0.000126081 -0.000073742 14 6 0.000179845 0.000275956 0.000654263 15 6 0.000108603 -0.000044609 0.000199713 16 6 -0.000193261 -0.000798919 -0.000081800 17 6 -0.000097548 -0.000118369 -0.000206664 18 6 0.000673678 -0.000186562 -0.000137435 19 6 0.000281516 -0.000738788 0.001592040 20 6 0.000328595 -0.000076824 -0.000020828 21 6 0.000301063 -0.000276850 -0.000696888 22 6 0.000482329 -0.000123671 -0.000609271 23 6 0.000256110 0.000055736 -0.000300334 24 6 -0.000690941 0.000233004 0.000610724 25 6 -0.000658248 0.000327593 0.000170697 26 6 -0.000315643 -0.000930581 -0.000286627 27 6 0.000267142 0.000195376 0.000323742 28 6 0.000045146 0.000135309 0.000019526 29 6 0.000512317 -0.000253641 -0.000283342 30 6 -0.000085904 0.000030024 0.000279769 31 6 -0.000114714 0.000212661 0.000034724 32 1 -0.000199182 -0.000090213 -0.000115415 33 1 0.000153851 0.000162004 -0.000306844 34 1 0.000602785 0.000963084 -0.000083541 35 1 0.000258376 -0.000261548 0.000290464 36 1 0.000060734 0.000003575 -0.000093338 37 1 -0.000098635 0.000132081 -0.000073577 38 1 0.000288757 -0.000117928 0.000028245 39 1 0.000014515 0.000014526 0.000249980 40 1 -0.000165683 0.000124695 -0.000040523 41 1 0.000057083 -0.000097930 0.000077653 42 1 0.000075655 -0.000041486 0.000089345 43 1 -0.000103941 0.000001720 0.000066900 44 1 -0.000514039 0.000526389 -0.000654391 45 1 0.000221791 0.000016543 0.000141516 46 1 -0.000057208 0.000012309 -0.000126861 47 1 -0.000149444 -0.000187044 -0.000023656 48 1 0.000156091 -0.000022226 0.000009772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803846 RMS 0.000550281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230294 RMS 0.000526269 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= 7.36D-05 DEPred=-2.93D-04 R=-2.51D-01 Trust test=-2.51D-01 RLast= 2.07D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00256 0.00537 0.00687 Eigenvalues --- 0.00943 0.01098 0.01175 0.01332 0.01482 Eigenvalues --- 0.01593 0.01638 0.01693 0.01761 0.01817 Eigenvalues --- 0.01953 0.02043 0.02057 0.02116 0.02122 Eigenvalues --- 0.02145 0.02153 0.02156 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02318 0.02417 Eigenvalues --- 0.02467 0.02513 0.02540 0.03995 0.04365 Eigenvalues --- 0.04697 0.05317 0.05378 0.05426 0.05592 Eigenvalues --- 0.05855 0.06502 0.07164 0.09665 0.12696 Eigenvalues --- 0.14858 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 0.16062 0.16699 Eigenvalues --- 0.17333 0.17822 0.19417 0.21863 0.22060 Eigenvalues --- 0.22191 0.22582 0.23199 0.23536 0.23706 Eigenvalues --- 0.23750 0.24331 0.24659 0.24839 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25342 0.26486 0.27757 0.28291 0.28561 Eigenvalues --- 0.29318 0.30945 0.32191 0.33438 0.34571 Eigenvalues --- 0.34603 0.34684 0.34749 0.34944 0.34978 Eigenvalues --- 0.35365 0.35577 0.35646 0.35647 0.35676 Eigenvalues --- 0.35728 0.35774 0.35954 0.36118 0.36172 Eigenvalues --- 0.36269 0.36783 0.40744 0.41426 0.41813 Eigenvalues --- 0.42183 0.42734 0.43296 0.45166 0.45438 Eigenvalues --- 0.46173 0.46384 0.46437 0.46740 0.46966 Eigenvalues --- 0.47897 0.48017 0.48223 0.48863 0.49693 Eigenvalues --- 0.50915 0.51473 0.53177 0.53626 0.58713 Eigenvalues --- 0.61812 0.64244 1.30257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.00879475D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38079 0.34255 0.27666 Iteration 1 RMS(Cart)= 0.09932592 RMS(Int)= 0.00095482 Iteration 2 RMS(Cart)= 0.00279995 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30776 -0.00046 0.00265 -0.00605 -0.00340 3.30437 R2 3.25809 0.00041 0.00198 -0.00306 -0.00108 3.25702 R3 2.58311 0.00008 0.00155 -0.00283 -0.00128 2.58183 R4 2.57395 -0.00033 -0.00689 0.01287 0.00598 2.57994 R5 2.67982 -0.00005 -0.00498 0.00944 0.00446 2.68428 R6 1.84566 -0.00067 -0.00370 0.00700 0.00330 1.84897 R7 2.57280 -0.00135 -0.00124 0.00090 -0.00034 2.57246 R8 2.54678 0.00086 0.00393 -0.00644 -0.00251 2.54428 R9 2.75540 -0.00104 -0.00525 0.00889 0.00364 2.75904 R10 2.49730 0.00006 -0.00012 0.00023 0.00012 2.49742 R11 2.57444 -0.00010 -0.00032 0.00043 0.00010 2.57454 R12 2.50529 -0.00196 -0.00454 0.00678 0.00225 2.50753 R13 2.46245 -0.00029 -0.00166 0.00318 0.00152 2.46397 R14 2.61689 -0.00048 -0.00090 0.00134 0.00045 2.61733 R15 2.18692 -0.00083 -0.00111 0.00179 0.00069 2.18760 R16 2.04044 -0.00024 -0.00031 0.00018 -0.00014 2.04031 R17 2.03775 0.00018 0.00057 -0.00095 -0.00038 2.03738 R18 2.95413 -0.00070 -0.00033 -0.00031 -0.00064 2.95349 R19 2.05651 0.00085 0.00139 -0.00153 -0.00013 2.05638 R20 2.05559 0.00011 0.00096 -0.00173 -0.00078 2.05481 R21 2.97906 -0.00061 -0.00109 0.00232 0.00123 2.98028 R22 2.89785 -0.00024 0.00019 -0.00151 -0.00131 2.89654 R23 2.91437 0.00015 -0.00011 0.00051 0.00040 2.91476 R24 2.85678 -0.00116 -0.00184 0.00278 0.00094 2.85772 R25 2.06056 -0.00041 0.00088 -0.00198 -0.00110 2.05945 R26 2.06172 -0.00007 -0.00033 0.00050 0.00017 2.06189 R27 2.06236 0.00022 0.00055 -0.00069 -0.00014 2.06222 R28 2.06197 -0.00002 0.00004 -0.00012 -0.00008 2.06189 R29 2.59012 0.00043 0.00024 -0.00026 -0.00002 2.59010 R30 2.03761 -0.00011 -0.00017 0.00015 -0.00003 2.03758 R31 2.78361 0.00015 0.00030 -0.00028 0.00002 2.78363 R32 2.69763 0.00066 0.00187 -0.00275 -0.00087 2.69676 R33 2.65612 -0.00056 -0.00142 0.00206 0.00063 2.65675 R34 2.65524 -0.00090 -0.00169 0.00222 0.00053 2.65577 R35 2.61857 0.00038 0.00025 -0.00005 0.00020 2.61877 R36 2.04575 0.00011 0.00058 -0.00095 -0.00038 2.04537 R37 2.65481 -0.00080 -0.00129 0.00150 0.00021 2.65503 R38 2.04587 -0.00002 0.00023 -0.00049 -0.00026 2.04561 R39 2.65201 -0.00051 -0.00117 0.00162 0.00045 2.65246 R40 2.62080 0.00047 0.00034 -0.00011 0.00023 2.62103 R41 2.04628 -0.00009 0.00012 -0.00036 -0.00025 2.04603 R42 2.04395 0.00001 0.00017 -0.00031 -0.00014 2.04380 R43 2.64373 -0.00009 -0.00024 0.00021 -0.00003 2.64369 R44 2.63810 0.00053 -0.00011 0.00061 0.00050 2.63860 R45 2.61579 -0.00025 0.00075 -0.00174 -0.00099 2.61480 R46 2.04129 0.00013 0.00013 -0.00002 0.00011 2.04140 R47 2.61606 -0.00037 0.00074 -0.00177 -0.00102 2.61504 R48 2.62997 0.00042 0.00018 0.00019 0.00037 2.63034 R49 2.04521 -0.00009 -0.00000 -0.00013 -0.00013 2.04508 R50 2.61661 -0.00004 -0.00012 0.00022 0.00010 2.61670 R51 2.04535 0.00005 0.00023 -0.00036 -0.00013 2.04522 A1 1.56049 -0.00062 -0.00145 0.00209 0.00065 1.56114 A2 1.86772 0.00026 0.00618 -0.01072 -0.00454 1.86319 A3 1.90384 0.00111 0.00024 0.00212 0.00236 1.90620 A4 2.11624 -0.00049 -0.00399 0.00593 0.00194 2.11818 A5 2.26311 -0.00062 0.00374 -0.00805 -0.00431 2.25880 A6 1.80048 -0.00222 -0.00231 -0.00093 -0.00324 1.79724 A7 1.79667 -0.00137 -0.00080 -0.00243 -0.00323 1.79344 A8 1.96598 -0.00003 0.00055 -0.00040 0.00016 1.96614 A9 1.99647 0.00223 0.00261 0.00096 0.00357 2.00004 A10 2.12910 -0.00116 -0.00123 -0.00079 -0.00202 2.12708 A11 2.15758 -0.00107 -0.00136 -0.00019 -0.00155 2.15602 A12 1.92731 0.00025 0.00026 0.00027 0.00053 1.92784 A13 2.14886 0.00018 -0.00014 0.00127 0.00113 2.14999 A14 2.20691 -0.00042 -0.00008 -0.00165 -0.00172 2.20519 A15 1.98496 0.00034 -0.00016 0.00154 0.00138 1.98635 A16 1.89397 -0.00021 0.00277 -0.00628 -0.00352 1.89045 A17 1.85489 -0.00012 -0.00194 0.00259 0.00064 1.85553 A18 1.93025 -0.00028 -0.00325 0.00545 0.00221 1.93245 A19 1.90801 0.00005 0.00071 -0.00130 -0.00059 1.90742 A20 1.88813 0.00024 0.00208 -0.00235 -0.00028 1.88786 A21 1.91464 0.00019 0.00246 -0.00601 -0.00355 1.91109 A22 1.92398 -0.00092 -0.00263 0.00569 0.00307 1.92705 A23 1.86878 0.00012 -0.00149 0.00025 -0.00125 1.86753 A24 1.89949 0.00065 0.00117 0.00067 0.00185 1.90134 A25 1.92582 -0.00120 -0.00155 0.00080 -0.00076 1.92506 A26 1.93114 0.00113 0.00198 -0.00145 0.00053 1.93167 A27 1.95983 0.00049 -0.00184 0.00297 0.00115 1.96098 A28 1.93713 -0.00063 -0.00401 0.00816 0.00415 1.94128 A29 1.87867 0.00009 0.00193 -0.00333 -0.00142 1.87726 A30 1.91643 -0.00051 -0.00096 -0.00132 -0.00226 1.91417 A31 1.89028 -0.00012 0.00281 -0.00538 -0.00258 1.88770 A32 1.87874 0.00073 0.00249 -0.00169 0.00079 1.87953 A33 1.93698 0.00010 -0.00235 0.00455 0.00220 1.93917 A34 1.91635 0.00016 0.00266 -0.00424 -0.00158 1.91477 A35 1.93320 -0.00004 -0.00022 0.00006 -0.00015 1.93304 A36 1.89256 -0.00009 0.00066 -0.00131 -0.00065 1.89191 A37 1.89770 -0.00012 -0.00150 0.00213 0.00064 1.89834 A38 1.88582 -0.00001 0.00080 -0.00132 -0.00052 1.88530 A39 1.97878 0.00071 0.00056 -0.00069 -0.00013 1.97865 A40 2.13386 0.00119 -0.00154 0.00434 0.00279 2.13665 A41 2.17020 -0.00190 0.00113 -0.00420 -0.00307 2.16713 A42 1.92999 0.00037 0.00032 0.00025 0.00057 1.93057 A43 2.10176 -0.00018 0.00131 -0.00284 -0.00153 2.10023 A44 2.25119 -0.00019 -0.00165 0.00264 0.00099 2.25218 A45 1.98945 -0.00043 0.00002 -0.00132 -0.00130 1.98815 A46 2.09001 0.00014 -0.00066 0.00186 0.00120 2.09120 A47 2.20363 0.00029 0.00063 -0.00053 0.00009 2.20372 A48 2.11373 0.00027 0.00127 -0.00193 -0.00066 2.11307 A49 2.09742 0.00014 -0.00032 0.00104 0.00073 2.09814 A50 2.07204 -0.00041 -0.00096 0.00089 -0.00007 2.07197 A51 2.11006 0.00026 0.00046 -0.00032 0.00014 2.11020 A52 2.10025 -0.00027 -0.00129 0.00172 0.00043 2.10067 A53 2.07279 0.00001 0.00079 -0.00135 -0.00055 2.07224 A54 2.09053 0.00031 0.00151 -0.00219 -0.00068 2.08985 A55 2.09593 0.00016 0.00165 -0.00247 -0.00081 2.09512 A56 2.09669 -0.00047 -0.00317 0.00466 0.00149 2.09818 A57 2.09493 0.00012 0.00082 -0.00116 -0.00033 2.09459 A58 2.09498 0.00059 0.00218 -0.00303 -0.00085 2.09413 A59 2.09327 -0.00071 -0.00301 0.00419 0.00118 2.09445 A60 2.09001 0.00050 0.00231 -0.00329 -0.00098 2.08903 A61 2.09621 -0.00049 -0.00299 0.00437 0.00138 2.09759 A62 2.09695 -0.00002 0.00069 -0.00108 -0.00040 2.09655 A63 2.11042 0.00004 -0.00034 0.00075 0.00041 2.11083 A64 2.08651 -0.00023 -0.00188 0.00294 0.00106 2.08757 A65 2.08622 0.00019 0.00223 -0.00371 -0.00148 2.08475 A66 2.10265 -0.00169 -0.00146 -0.00031 -0.00176 2.10089 A67 2.14840 0.00158 0.00037 0.00175 0.00213 2.15052 A68 2.03214 0.00011 0.00105 -0.00144 -0.00038 2.03176 A69 2.09354 0.00009 0.00060 -0.00123 -0.00064 2.09290 A70 2.09118 -0.00009 -0.00160 0.00286 0.00126 2.09244 A71 2.09847 -0.00000 0.00100 -0.00163 -0.00063 2.09784 A72 2.06403 0.00002 0.00222 -0.00417 -0.00195 2.06208 A73 2.07201 -0.00010 0.00001 -0.00018 -0.00017 2.07184 A74 2.14715 0.00008 -0.00222 0.00435 0.00212 2.14927 A75 2.05508 -0.00003 0.00169 -0.00330 -0.00161 2.05347 A76 2.10877 -0.00007 -0.00318 0.00585 0.00267 2.11144 A77 2.11934 0.00010 0.00149 -0.00255 -0.00106 2.11827 A78 2.08059 0.00015 -0.00021 0.00071 0.00050 2.08109 A79 2.11598 0.00004 0.00178 -0.00318 -0.00140 2.11458 A80 2.08661 -0.00019 -0.00157 0.00247 0.00090 2.08752 A81 2.08169 0.00083 0.00114 -0.00087 0.00027 2.08197 A82 2.04362 -0.00043 -0.00024 -0.00003 -0.00028 2.04334 A83 2.15786 -0.00040 -0.00089 0.00091 0.00001 2.15788 A84 3.13185 0.00090 0.00711 0.00395 0.01106 3.14291 A85 3.14682 -0.00031 -0.00381 0.00276 -0.00105 3.14578 D1 0.00428 -0.00017 -0.00448 0.00666 0.00218 0.00646 D2 3.11874 -0.00023 0.00393 -0.01469 -0.01078 3.10796 D3 0.00347 0.00014 0.00313 -0.00376 -0.00064 0.00283 D4 -3.11619 0.00006 0.00365 -0.00595 -0.00230 -3.11848 D5 1.31962 -0.00000 -0.04095 0.06419 0.02323 1.34285 D6 -0.77181 -0.00035 -0.04232 0.06360 0.02128 -0.75053 D7 -2.87353 -0.00126 -0.04231 0.06194 0.01963 -2.85390 D8 -0.00430 0.00010 0.00158 -0.00180 -0.00021 -0.00451 D9 3.13688 0.00010 -0.00152 0.00506 0.00354 3.14042 D10 0.00358 -0.00006 -0.00122 0.00093 -0.00028 0.00330 D11 -3.12363 -0.00010 -0.00546 0.00910 0.00364 -3.11999 D12 -3.13755 -0.00007 0.00226 -0.00669 -0.00443 3.14120 D13 0.01842 -0.00011 -0.00198 0.00148 -0.00051 0.01792 D14 -1.63534 -0.00011 -0.01094 0.02290 0.01196 -1.62337 D15 2.49175 0.00018 -0.00870 0.01949 0.01079 2.50254 D16 0.46468 0.00007 -0.01147 0.02396 0.01250 0.47718 D17 1.50575 -0.00010 -0.01477 0.03132 0.01655 1.52230 D18 -0.65035 0.00019 -0.01253 0.02791 0.01538 -0.63498 D19 -2.67742 0.00008 -0.01530 0.03239 0.01708 -2.66034 D20 0.00375 -0.00009 -0.00148 0.00213 0.00065 0.00440 D21 3.13618 0.00003 0.00016 0.00023 0.00039 3.13658 D22 -0.00169 0.00005 0.00078 -0.00160 -0.00082 -0.00252 D23 -3.13396 -0.00007 -0.00089 0.00033 -0.00056 -3.13452 D24 -0.00121 0.00001 0.00029 0.00034 0.00064 -0.00057 D25 3.12541 0.00006 0.00471 -0.00813 -0.00341 3.12200 D26 -0.01082 0.00014 0.00454 -0.00765 -0.00311 -0.01392 D27 -3.12463 0.00015 -0.00404 0.01406 0.01001 -3.11462 D28 0.01376 -0.00004 -0.00209 0.00471 0.00262 0.01638 D29 3.14100 -0.00006 -0.00281 0.00480 0.00199 -3.14020 D30 0.95620 0.00023 -0.01208 0.01746 0.00538 0.96158 D31 3.06252 -0.00038 -0.01305 0.02118 0.00812 3.07064 D32 -1.09861 0.00068 -0.01082 0.02032 0.00950 -1.08911 D33 3.09242 -0.00002 -0.01103 0.01448 0.00345 3.09588 D34 -1.08444 -0.00063 -0.01201 0.01820 0.00619 -1.07824 D35 1.03762 0.00043 -0.00977 0.01734 0.00757 1.04519 D36 -1.11362 0.00013 -0.01001 0.01409 0.00409 -1.10953 D37 0.99270 -0.00048 -0.01098 0.01782 0.00683 0.99953 D38 3.11476 0.00059 -0.00875 0.01695 0.00820 3.12296 D39 -1.06544 -0.00035 -0.00757 -0.06472 -0.07230 -1.13774 D40 1.08705 -0.00113 -0.01309 -0.05822 -0.07131 1.01574 D41 3.13883 -0.00055 -0.01119 -0.05769 -0.06889 3.06994 D42 3.11718 -0.00043 -0.00974 -0.06124 -0.07098 3.04620 D43 -1.01352 -0.00121 -0.01526 -0.05473 -0.07000 -1.08351 D44 1.03826 -0.00063 -0.01336 -0.05421 -0.06757 0.97069 D45 0.99837 -0.00007 -0.00984 -0.06175 -0.07158 0.92679 D46 -3.13233 -0.00085 -0.01535 -0.05524 -0.07059 3.08026 D47 -1.08055 -0.00027 -0.01345 -0.05472 -0.06817 -1.14872 D48 -0.05523 0.00053 0.02816 0.01573 0.04389 -0.01134 D49 3.08585 0.00104 0.03620 0.01319 0.04939 3.13525 D50 2.02761 0.00017 0.02937 0.00909 0.03846 2.06607 D51 -1.11449 0.00067 0.03741 0.00654 0.04396 -1.07053 D52 -2.15238 0.00093 0.03112 0.00950 0.04062 -2.11176 D53 0.98870 0.00143 0.03916 0.00696 0.04612 1.03482 D54 1.04104 -0.00043 -0.00987 0.01840 0.00853 1.04957 D55 3.13316 -0.00038 -0.00882 0.01691 0.00809 3.14125 D56 -1.06866 -0.00032 -0.00627 0.01262 0.00635 -1.06231 D57 -1.12300 0.00042 -0.00270 0.00671 0.00401 -1.11899 D58 0.96912 0.00047 -0.00165 0.00522 0.00357 0.97269 D59 3.05048 0.00053 0.00090 0.00093 0.00183 3.05231 D60 3.11315 -0.00010 -0.00677 0.01257 0.00580 3.11895 D61 -1.07792 -0.00005 -0.00572 0.01108 0.00536 -1.07256 D62 1.00344 0.00001 -0.00317 0.00679 0.00362 1.00706 D63 2.35820 -0.00009 -0.01285 0.01010 -0.00275 2.35545 D64 -0.81356 -0.00011 -0.00352 -0.01357 -0.01707 -0.83063 D65 -1.74777 -0.00028 -0.01867 0.01870 0.00003 -1.74775 D66 1.36366 -0.00030 -0.00933 -0.00496 -0.01430 1.34937 D67 0.30646 -0.00028 -0.01441 0.01058 -0.00384 0.30262 D68 -2.86529 -0.00030 -0.00507 -0.01309 -0.01816 -2.88346 D69 -0.01022 -0.00009 -0.00134 0.00042 -0.00092 -0.01114 D70 -3.13636 -0.00007 -0.00055 0.00030 -0.00025 -3.13661 D71 3.10703 0.00001 -0.00186 0.00275 0.00088 3.10791 D72 -0.01910 0.00002 -0.00107 0.00263 0.00155 -0.01755 D73 2.85789 0.00006 -0.00598 0.01361 0.00763 2.86551 D74 -0.28637 0.00006 -0.00642 0.01426 0.00783 -0.27853 D75 -0.29997 0.00004 -0.00681 0.01371 0.00690 -0.29307 D76 2.83896 0.00003 -0.00725 0.01436 0.00711 2.84607 D77 3.12853 0.00001 -0.00160 0.00311 0.00151 3.13004 D78 -0.02732 -0.00004 -0.00424 0.00702 0.00278 -0.02453 D79 -0.01044 0.00001 -0.00117 0.00247 0.00131 -0.00913 D80 3.11690 -0.00003 -0.00381 0.00638 0.00258 3.11948 D81 -3.13107 0.00001 0.00186 -0.00326 -0.00140 -3.13247 D82 0.00155 0.00002 0.00291 -0.00505 -0.00214 -0.00058 D83 0.00792 0.00001 0.00143 -0.00264 -0.00120 0.00672 D84 3.14055 0.00002 0.00249 -0.00442 -0.00193 3.13862 D85 0.00648 -0.00002 -0.00025 -0.00009 -0.00034 0.00614 D86 3.13949 -0.00003 -0.00097 0.00114 0.00017 3.13966 D87 -3.12108 0.00002 0.00237 -0.00397 -0.00160 -3.12268 D88 0.01193 0.00002 0.00165 -0.00274 -0.00108 0.01085 D89 3.13937 0.00002 0.00131 -0.00228 -0.00097 3.13840 D90 0.00014 0.00003 0.00143 -0.00218 -0.00075 -0.00061 D91 0.00636 0.00002 0.00200 -0.00347 -0.00148 0.00489 D92 -3.13287 0.00003 0.00212 -0.00337 -0.00126 -3.13412 D93 3.14134 -0.00000 -0.00104 0.00212 0.00107 -3.14077 D94 0.00372 -0.00002 -0.00212 0.00357 0.00146 0.00517 D95 -0.00261 -0.00001 -0.00116 0.00202 0.00085 -0.00176 D96 -3.14024 -0.00004 -0.00224 0.00348 0.00124 -3.13900 D97 -0.00150 -0.00000 -0.00028 0.00041 0.00013 -0.00137 D98 -3.13413 -0.00002 -0.00132 0.00216 0.00085 -3.13328 D99 3.13612 0.00002 0.00079 -0.00104 -0.00025 3.13588 D100 0.00350 0.00001 -0.00025 0.00072 0.00047 0.00397 D101 -3.13611 0.00012 0.00272 -0.00086 0.00186 -3.13424 D102 0.00718 0.00027 0.00090 0.00493 0.00583 0.01300 D103 0.00596 -0.00035 -0.00481 0.00153 -0.00328 0.00269 D104 -3.13394 -0.00020 -0.00663 0.00732 0.00069 -3.13325 D105 -0.00845 0.00046 -0.00033 0.00524 0.00491 -0.00354 D106 3.13785 -0.00019 -0.00403 0.00222 -0.00180 3.13605 D107 3.13265 0.00095 0.00743 0.00279 0.01021 -3.14032 D108 -0.00424 0.00030 0.00373 -0.00023 0.00350 -0.00074 D109 3.13784 0.00016 0.00267 -0.00187 0.00080 3.13864 D110 -0.00370 0.00015 0.00291 -0.00236 0.00056 -0.00314 D111 -0.00545 0.00001 0.00450 -0.00768 -0.00318 -0.00862 D112 3.13620 0.00000 0.00475 -0.00817 -0.00342 3.13278 D113 3.14088 0.00012 0.00070 0.00122 0.00192 -3.14039 D114 0.00192 -0.00008 -0.00144 0.00150 0.00006 0.00198 D115 -0.00077 0.00013 0.00045 0.00171 0.00216 0.00139 D116 -3.13973 -0.00007 -0.00169 0.00199 0.00030 -3.13943 D117 0.00261 -0.00019 -0.00164 -0.00034 -0.00198 0.00063 D118 -3.13730 -0.00030 -0.00224 -0.00141 -0.00365 -3.14095 D119 3.14156 0.00001 0.00051 -0.00061 -0.00011 3.14145 D120 0.00164 -0.00011 -0.00009 -0.00168 -0.00177 -0.00013 D121 -3.13705 -0.00067 -0.00412 -0.00332 -0.00744 3.13869 D122 -0.00007 -0.00003 -0.00050 -0.00037 -0.00087 -0.00094 D123 0.00289 -0.00055 -0.00353 -0.00228 -0.00581 -0.00292 D124 3.13988 0.00009 0.00009 0.00068 0.00076 3.14064 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.407131 0.001800 NO RMS Displacement 0.099839 0.001200 NO Predicted change in Energy=-3.092250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946678 8.028285 6.773873 2 9 0 -1.984936 10.798028 2.696400 3 9 0 2.469162 9.226778 -0.006135 4 8 0 1.110195 8.492541 4.544734 5 7 0 1.092262 11.352659 5.042448 6 7 0 2.102233 11.195008 5.941453 7 7 0 2.606969 12.838587 4.476790 8 7 0 -0.480077 7.377596 6.531365 9 7 0 3.738680 4.000025 11.933963 10 6 0 2.983839 12.102423 5.559440 11 6 0 1.413992 12.337542 4.182673 12 6 0 -0.111215 10.527988 5.099243 13 6 0 -0.042572 9.249088 4.203464 14 6 0 -1.348440 8.394449 4.430494 15 6 0 -1.426364 7.179371 3.483608 16 6 0 -1.455859 7.929391 5.865432 17 6 0 -2.159354 7.284938 8.114821 18 6 0 -0.849811 7.012876 7.815338 19 6 0 2.965147 4.513184 11.242285 20 6 0 0.133921 6.375990 8.707796 21 6 0 -0.090160 6.293142 10.093242 22 6 0 0.831317 5.681154 10.927973 23 6 0 2.010443 5.141215 10.387514 24 6 0 2.251092 5.222173 9.007048 25 6 0 1.319537 5.834757 8.182013 26 6 0 0.098599 9.640197 2.728157 27 6 0 1.228421 9.254157 1.999030 28 6 0 1.350189 9.619839 0.670099 29 6 0 0.394181 10.361778 -0.001114 30 6 0 -0.737116 10.752112 0.709690 31 6 0 -0.858662 10.388587 2.040279 32 1 0 3.919327 12.242950 6.079857 33 1 0 0.762648 12.662871 3.387511 34 1 0 0.904151 8.025636 5.379522 35 1 0 -2.202997 9.039300 4.226539 36 1 0 -2.705514 7.079454 9.021511 37 1 0 -0.984532 6.719233 10.529195 38 1 0 0.645434 5.626783 11.992996 39 1 0 3.157655 4.804938 8.587134 40 1 0 1.505376 5.888065 7.117899 41 1 0 2.000787 8.666902 2.473945 42 1 0 0.524547 10.626739 -1.042257 43 1 0 -1.520412 11.333151 0.240455 44 1 0 -0.962871 11.146408 4.822848 45 1 0 -0.230124 10.232345 6.138861 46 1 0 -0.577182 6.510506 3.632004 47 1 0 -2.343243 6.620136 3.677213 48 1 0 -1.441343 7.501735 2.441316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.022171 0.000000 3 F 8.759921 5.441646 0.000000 4 O 4.652183 4.279187 4.805861 0.000000 5 N 5.510203 3.909054 5.648310 2.903156 0.000000 6 N 6.017687 5.233824 6.275537 3.199733 1.361288 7 N 7.697959 5.330972 5.758539 4.597071 2.195970 8 N 2.562485 5.354522 7.406510 2.778267 4.526615 9 N 9.356678 12.818159 13.095670 9.038382 10.419104 10 C 7.296881 5.881086 6.285686 4.191828 2.099402 11 C 6.655784 4.016444 5.323189 3.873941 1.346373 12 C 4.134338 3.058987 5.866547 2.437698 1.460023 13 C 4.065857 2.905724 4.902044 1.420458 2.533131 14 C 2.860047 3.031402 5.911897 2.463241 3.883622 15 C 3.722614 3.745181 5.616521 3.047054 5.117597 16 C 1.748595 4.307176 7.180829 2.940411 4.346147 17 C 1.723539 6.459993 9.546928 4.989367 6.046391 18 C 2.551971 6.466793 8.780227 4.089974 5.504024 19 C 8.201970 11.706183 12.206184 8.008328 9.419346 20 C 3.995026 7.757632 9.461128 4.771162 6.254632 21 C 4.710481 8.865521 10.823760 6.088034 7.246196 22 C 6.085953 10.093189 11.610715 6.980502 8.177619 23 C 6.779869 10.349677 11.177217 6.795580 8.245897 24 C 6.314915 9.426471 9.865185 5.648822 7.392144 25 C 4.999502 8.102195 8.937182 4.509705 6.352619 26 C 5.314112 2.383841 3.642367 2.374951 3.045625 27 C 6.460134 3.632565 2.358150 2.659821 3.699276 28 C 7.632310 4.076406 1.365243 4.042424 4.710268 29 C 7.906135 3.623133 2.365120 4.967037 5.187165 30 C 7.005406 2.346525 3.622052 4.819313 4.741316 31 C 5.686629 1.366247 4.075784 3.707248 3.707905 32 H 8.086228 6.956717 6.945471 4.930862 3.140244 33 H 6.834173 3.391827 5.122085 4.341844 2.136380 34 H 4.095498 4.819971 5.735617 0.978430 3.349341 35 H 2.839740 2.341367 6.307118 3.373045 4.108049 36 H 2.451595 7.372520 10.624814 6.049627 6.965367 37 H 4.434646 8.887636 11.367013 6.583790 7.475702 38 H 6.775672 10.958436 12.659585 7.994072 9.016398 39 H 7.137280 9.852112 9.688703 5.842217 7.726790 40 H 4.951735 7.472595 7.926396 3.682478 5.860030 41 H 6.585941 4.525171 2.585272 2.260912 3.825691 42 H 8.938303 4.506041 2.610549 6.009347 6.154096 43 H 7.459351 2.556131 4.518220 5.789298 5.466771 44 H 4.179076 2.384905 6.227592 3.379048 2.077098 45 H 3.555388 3.905112 6.786625 2.713782 2.050836 46 H 4.217760 4.608684 5.467577 2.758401 5.312517 47 H 3.454898 4.306409 6.597035 4.023024 6.005276 48 H 4.616745 3.350539 4.925225 3.452015 5.292887 6 7 8 9 10 6 N 0.000000 7 N 2.258616 0.000000 8 N 4.646391 6.601026 0.000000 9 N 9.505573 11.619396 7.641594 0.000000 10 C 1.321577 1.362388 5.938631 10.336981 0.000000 11 C 2.207344 1.326930 5.805594 11.618988 2.101236 12 C 2.460404 3.621441 3.480230 10.205361 3.502855 13 C 3.377484 4.469818 3.018777 10.080235 4.374855 14 C 4.693961 5.949602 2.490322 10.074314 5.813109 15 C 5.883651 7.020037 3.197433 10.401655 6.927873 16 C 4.830119 6.521894 1.303877 8.902259 6.100717 17 C 6.178455 8.172889 2.309955 7.756501 7.496037 18 C 5.451260 7.552094 1.385032 6.862550 6.759396 19 C 8.572643 10.733710 6.501322 1.157629 9.481119 20 C 5.894899 8.110643 2.473269 5.389587 7.129250 21 C 6.787653 9.036696 3.743668 4.827696 7.984521 22 C 7.542094 9.797935 4.891608 3.505848 8.642174 23 C 7.511611 9.723272 5.106268 2.584690 8.527380 24 C 6.715265 8.869027 4.270145 3.503341 7.730508 25 C 5.862168 8.027440 2.888530 4.826554 6.995100 26 C 4.093563 4.424854 4.463028 11.393358 4.733216 27 C 4.480307 4.570320 5.194469 11.515651 4.885758 28 C 5.552827 5.141082 6.536968 12.812565 5.721686 29 C 6.239055 5.575180 7.234842 13.932108 6.376201 30 C 5.969037 5.452277 6.733894 13.842245 6.260106 31 C 4.963504 4.893841 5.420263 12.642558 5.485120 32 H 2.102182 2.155665 6.574974 10.111825 1.079684 33 H 3.236005 2.149168 6.273939 12.527710 3.156750 34 H 3.434543 5.184497 1.913840 8.197609 4.580138 35 H 5.111067 6.134571 3.322941 10.959115 6.169490 36 H 7.038393 9.057846 3.352952 7.713164 8.341756 37 H 7.113935 9.326145 4.082961 5.628161 8.332177 38 H 8.351561 10.599579 5.844788 3.495425 9.422987 39 H 6.996180 9.040890 4.906918 3.490951 7.902558 40 H 5.468447 7.516563 2.550441 5.634431 6.575172 41 H 4.292461 4.667098 4.927438 10.690742 4.721174 42 H 7.182216 6.299891 8.302165 14.920666 7.197789 43 H 6.756035 6.103125 7.503616 14.770610 7.012251 44 H 3.263204 3.965725 4.166061 11.123998 4.127112 45 H 2.530924 4.195720 2.892426 9.390230 3.763307 46 H 5.870040 7.134219 3.027799 9.687709 6.904014 47 H 6.768936 7.988307 3.491607 10.584361 7.872487 48 H 6.200657 7.000997 4.203324 11.366835 7.104313 11 12 13 14 15 11 C 0.000000 12 C 2.537882 0.000000 13 C 3.414757 1.562919 0.000000 14 C 4.820833 2.555375 1.577099 0.000000 15 C 5.929844 3.943746 2.591680 1.542427 0.000000 16 C 5.522638 3.024537 2.549729 1.512239 2.497296 17 C 7.332081 4.879136 4.861828 3.932285 4.690049 18 C 6.831774 4.503189 4.324108 3.689790 4.373102 19 C 10.651985 9.131201 9.001120 8.948282 9.305428 20 C 7.593117 5.506436 5.345545 4.956499 5.511085 21 C 8.586739 6.547855 6.590096 6.169723 6.801332 22 C 9.494529 7.638996 7.662431 7.370926 7.922143 23 C 9.520658 7.841210 7.702724 7.573091 7.976819 24 C 8.637350 7.000222 6.674680 6.630596 6.918287 25 C 7.634780 5.794562 5.416812 5.267260 5.605620 26 C 3.334898 2.540520 1.532784 2.558078 2.991971 27 C 3.782856 3.609514 2.544598 3.645727 3.681928 28 C 4.441639 4.751605 3.816007 4.787979 4.645532 29 C 4.737903 5.128030 4.371191 5.152306 5.058200 30 C 4.382062 4.439612 3.866255 4.447097 4.575387 31 C 3.681472 3.152042 2.577563 3.151126 3.564345 32 H 3.144035 4.488649 5.308550 6.729096 7.807481 33 H 1.078133 2.872523 3.601121 4.874826 5.905064 34 H 4.503879 2.715013 1.943253 2.472012 3.121211 35 H 4.895195 2.711707 2.170709 1.089815 2.148125 36 H 8.248162 5.831549 5.917106 4.964706 5.684591 37 H 8.808898 6.689820 6.877669 6.335057 7.074408 38 H 10.325993 8.492242 8.618077 8.296201 8.894525 39 H 8.898301 7.456823 7.014876 7.104023 7.259280 40 H 7.086584 5.311989 4.710260 4.652781 4.844651 41 H 4.091171 3.849206 2.739616 3.888397 3.870082 42 H 5.569367 6.175109 5.453177 6.200178 6.014471 43 H 5.016035 5.122689 4.715164 5.120739 5.270748 44 H 2.734612 1.088188 2.197819 2.806401 4.212574 45 H 3.310838 1.087359 2.178928 2.747182 4.219243 46 H 6.182424 4.302334 2.848193 2.186702 1.091105 47 H 6.860105 4.719685 3.532905 2.169159 1.091280 48 H 5.879651 4.241700 2.848678 2.182291 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443353 0.000000 18 C 2.238175 1.370624 0.000000 19 C 7.754115 6.612424 5.704938 0.000000 20 C 3.608253 2.537108 1.473035 4.231964 0.000000 21 C 4.734641 3.029749 2.506778 3.717989 1.405894 22 C 5.992917 4.407954 3.779969 2.452789 2.428650 23 C 6.343374 5.210363 4.277879 1.427065 2.804898 24 C 5.562397 4.950061 3.773909 2.451290 2.429662 25 C 4.178141 3.769645 2.495694 3.717505 1.405370 26 C 3.896883 6.297758 5.803595 10.343778 6.812663 27 C 4.889727 7.263453 6.570528 10.532369 7.381688 28 C 6.141906 8.555264 7.917745 11.851460 8.752510 29 C 6.614796 9.047425 8.594160 12.931741 9.581198 30 C 5.921657 8.299399 8.030245 12.789313 9.158540 31 C 4.586512 6.944387 6.689306 11.568007 7.844867 32 H 6.895317 8.103909 7.287678 9.344004 7.460334 33 H 5.785127 7.733545 7.357182 11.531083 8.259879 34 H 2.411435 4.173195 3.167849 7.138418 3.793678 35 H 2.115676 4.265962 4.337855 9.819171 5.712799 36 H 3.499266 1.078239 2.214253 6.608628 2.942052 37 H 4.841211 2.743981 2.733020 4.579859 2.164775 38 H 6.874917 5.065230 4.648638 2.680436 3.408152 39 H 6.201160 5.885921 4.640091 2.678060 3.409652 40 H 3.808490 4.046647 2.701579 4.586042 2.155628 41 H 4.898419 7.143955 6.276320 9.750238 6.898867 42 H 7.675537 10.110542 9.664671 13.937075 10.643542 43 H 6.574962 8.877045 8.746047 13.699359 9.950182 44 H 3.417487 5.213407 5.104299 10.031856 6.249213 45 H 2.623125 4.039005 3.682332 8.304426 4.647949 46 H 2.788101 4.816499 4.222202 8.628659 5.127127 47 H 2.699982 4.490896 4.416862 9.478848 5.612728 48 H 3.450749 5.722866 5.428536 10.286186 6.558775 21 22 23 24 25 21 C 0.000000 22 C 1.385793 0.000000 23 C 2.413724 1.404980 0.000000 24 C 2.794325 2.432360 1.403621 0.000000 25 C 2.418710 2.793250 2.413003 1.386987 0.000000 26 C 8.092150 9.134981 9.086349 7.973496 6.761407 27 C 8.719091 9.625490 9.375207 8.149544 7.066108 28 C 10.096392 11.000292 10.720174 9.468674 8.411696 29 C 10.894238 11.897237 11.738405 10.536158 9.397541 30 C 10.409228 11.514682 11.519180 10.409407 9.178552 31 C 9.067166 10.198385 10.268545 9.214026 7.950021 32 H 8.220916 8.723371 8.522581 7.787346 7.227925 33 H 9.288033 10.276558 10.350475 9.442385 8.361849 34 H 5.119507 6.023886 5.884195 4.778347 3.581404 35 H 6.813492 8.086620 8.420555 7.567207 6.190567 36 H 2.933764 4.254294 5.278540 5.293169 4.295936 37 H 1.082363 2.129305 3.388228 3.876517 3.405921 38 H 2.143408 1.082490 2.162545 3.414343 3.875727 39 H 3.877037 3.414546 2.161144 1.082714 2.145536 40 H 3.400366 3.874768 3.391645 2.137378 1.081535 41 H 8.249878 9.041733 8.663437 7.389874 6.408369 42 H 11.964835 12.955282 12.764737 11.540313 10.425079 43 H 11.159065 12.316604 12.400396 11.332318 10.068068 44 H 7.217539 8.388126 8.710249 7.933073 6.686330 45 H 5.583372 6.691456 6.999342 6.283689 5.090648 46 H 6.483212 7.476821 7.362586 6.208867 4.975617 47 H 6.807991 7.970761 8.134489 7.174214 5.858840 48 H 7.863737 8.972337 8.979361 7.870152 6.584594 26 27 28 29 30 26 C 0.000000 27 C 1.398982 0.000000 28 C 2.408836 1.383693 0.000000 29 C 2.838479 2.433794 1.383818 0.000000 30 C 2.451323 2.787400 2.374964 1.391918 0.000000 31 C 1.396285 2.375826 2.710607 2.395333 1.384699 32 H 5.710182 5.729486 6.538093 7.276240 7.262490 33 H 3.164217 3.710008 4.121842 4.112612 3.615386 34 H 3.207095 3.611391 4.991903 5.888028 5.651085 35 H 2.811328 4.096656 5.060673 5.134913 4.177411 36 H 7.350290 8.337891 9.625402 10.089079 9.297816 37 H 8.400084 9.169882 10.538796 11.227484 10.618287 38 H 10.111566 10.647868 12.027018 12.897363 12.469701 39 H 8.189333 8.180502 9.440849 10.595908 10.610949 40 H 5.943682 6.132708 7.451465 8.481109 8.351818 41 H 2.151801 1.080260 2.141313 3.402896 3.867403 42 H 3.920551 3.410109 2.151209 1.082210 2.162598 43 H 3.417009 3.869223 3.370517 2.160460 1.082285 44 H 2.789825 4.044296 4.992593 5.072263 4.138177 45 H 3.477298 4.496933 5.725373 6.172989 5.477508 46 H 3.326948 3.668028 4.706972 5.382879 5.153321 47 H 3.998008 4.744591 5.628711 5.918062 5.334704 48 H 2.650796 3.224010 3.926350 4.185028 3.749589 31 32 33 34 35 31 C 0.000000 32 H 6.525797 0.000000 33 H 3.100975 4.170094 0.000000 34 H 4.454390 5.231395 5.048968 0.000000 35 H 2.899577 7.154090 4.757024 3.465725 0.000000 36 H 7.943477 8.899637 8.657058 5.214309 5.204352 37 H 9.248876 8.622987 9.454265 5.638524 6.825749 38 H 11.135245 9.458185 11.116414 7.039849 8.948558 39 H 9.495749 7.886102 9.722101 5.073455 8.104394 40 H 7.185096 6.876719 7.769520 2.820042 5.660589 41 H 3.365815 5.428768 4.281981 3.171153 4.569689 42 H 3.387036 8.053644 4.881124 6.938954 6.141634 43 H 2.137634 8.032254 4.109072 6.574813 4.649359 44 H 2.885801 5.159296 2.708739 3.678977 2.516625 45 H 4.149439 4.611286 3.803022 2.594752 2.995423 46 H 4.201468 7.685798 6.301310 2.746595 3.064562 47 H 4.368611 8.752629 6.800377 3.926684 2.484710 48 H 2.972249 8.028380 5.691238 3.795901 2.476135 36 37 38 39 40 36 H 0.000000 37 H 2.316172 0.000000 38 H 4.708379 2.448050 0.000000 39 H 6.303876 4.959217 4.311215 0.000000 40 H 4.772289 4.304349 4.957251 2.462081 0.000000 41 H 8.218265 8.808667 10.084228 7.322854 5.434490 42 H 11.148810 12.306277 13.961805 11.556461 9.487108 43 H 9.828802 11.288649 13.242951 11.583131 9.279202 44 H 6.099647 7.222378 9.190426 8.447652 6.245773 45 H 4.937403 5.673282 7.499914 6.850389 4.779461 46 H 5.822395 6.912362 8.495996 6.435160 4.108034 47 H 5.376219 6.986099 8.892198 7.593560 5.214030 48 H 6.713822 8.138475 9.955133 8.136004 5.758255 41 42 43 44 45 41 H 0.000000 42 H 4.287647 0.000000 43 H 4.949364 2.515199 0.000000 44 H 4.522009 6.073050 4.619963 0.000000 45 H 4.567185 7.231426 6.137410 1.761908 0.000000 46 H 3.554865 6.325022 5.970778 4.801922 4.500762 47 H 4.950525 6.822792 5.890745 4.868783 4.855207 48 H 3.634134 5.075989 4.419253 4.379986 4.753432 46 47 48 46 H 0.000000 47 H 1.770037 0.000000 48 H 1.773991 1.765809 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2234849 0.0704028 0.0647943 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 3097.6151804051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.43D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.046998 -0.003716 0.004446 Rot= 0.999999 -0.000027 -0.000706 0.001227 Ang= -0.16 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3545 3367. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2228 1214. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82674840 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0035 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000425362 0.000881174 -0.000281042 2 9 -0.000544750 0.000060190 0.000442308 3 9 -0.001864696 0.000643698 0.000897675 4 8 -0.002551603 0.000279113 0.000701996 5 7 -0.000812641 -0.001770701 0.001246364 6 7 -0.000305872 -0.000961954 0.000409479 7 7 -0.001317923 -0.000600977 -0.000526261 8 7 -0.000304632 0.000871455 0.000548347 9 7 -0.001059884 0.000858757 -0.000927269 10 6 -0.001325251 0.000368939 -0.000930077 11 6 0.002184925 0.001887333 0.000315301 12 6 0.001523786 0.000096634 -0.000189451 13 6 0.000863944 -0.000146240 0.000302541 14 6 0.000833916 0.000145735 0.000185236 15 6 -0.000134677 -0.000287404 0.000299381 16 6 0.000381333 -0.000804794 -0.000622053 17 6 -0.000106133 -0.000138534 0.000007101 18 6 0.000462494 -0.000096847 -0.000313392 19 6 0.001653833 -0.001452134 0.001567546 20 6 0.000475252 -0.000106065 0.000117934 21 6 0.000462327 -0.000377345 -0.000916356 22 6 0.000372803 0.000003221 -0.001198240 23 6 0.000014479 0.000145051 0.000035899 24 6 -0.001185433 0.000425966 0.000828893 25 6 -0.000718928 0.000316623 0.000240483 26 6 0.000084746 -0.000030775 -0.000572259 27 6 -0.000029845 -0.000087067 0.000165204 28 6 0.001949341 -0.000630400 -0.001219100 29 6 0.000147305 -0.000075297 -0.000119518 30 6 -0.000001600 -0.000041218 0.000147429 31 6 0.000428042 0.000287196 -0.000012756 32 1 -0.000078849 -0.000044529 -0.000066350 33 1 0.000074575 0.000072247 -0.000441443 34 1 0.001264237 -0.000259785 -0.001026848 35 1 -0.000382289 0.000658877 -0.000216719 36 1 0.000108534 -0.000029033 -0.000060637 37 1 -0.000161488 0.000215547 -0.000069928 38 1 0.000403605 -0.000176225 0.000102938 39 1 0.000108423 -0.000033672 0.000345459 40 1 -0.000271221 0.000254700 -0.000147911 41 1 -0.000010434 0.000186078 0.000192702 42 1 0.000237347 -0.000117162 0.000087340 43 1 -0.000216749 0.000030372 0.000165319 44 1 -0.000328894 0.000299202 -0.000575454 45 1 0.000044793 -0.000354575 0.000862792 46 1 0.000145777 0.000193150 -0.000003192 47 1 -0.000149141 -0.000361274 0.000024312 48 1 0.000062481 -0.000197250 0.000196278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551603 RMS 0.000690930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338735 RMS 0.000476717 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= -1.15D-04 DEPred=-3.09D-04 R= 3.73D-01 Trust test= 3.73D-01 RLast= 2.48D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00360 0.00567 0.00697 Eigenvalues --- 0.00960 0.01089 0.01203 0.01378 0.01476 Eigenvalues --- 0.01593 0.01644 0.01711 0.01761 0.01825 Eigenvalues --- 0.01953 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02146 0.02155 0.02157 0.02159 0.02187 Eigenvalues --- 0.02192 0.02195 0.02202 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02322 0.02431 Eigenvalues --- 0.02485 0.02513 0.02587 0.03990 0.04377 Eigenvalues --- 0.04760 0.05336 0.05382 0.05418 0.05611 Eigenvalues --- 0.05941 0.06499 0.07223 0.09696 0.12699 Eigenvalues --- 0.15439 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16049 0.16371 0.16713 Eigenvalues --- 0.17719 0.18369 0.19950 0.21781 0.22025 Eigenvalues --- 0.22203 0.22569 0.23128 0.23544 0.23706 Eigenvalues --- 0.23814 0.24275 0.24650 0.24953 0.24993 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25881 0.26593 0.27471 0.28268 0.28451 Eigenvalues --- 0.29300 0.30492 0.32316 0.33544 0.34576 Eigenvalues --- 0.34659 0.34748 0.34790 0.34927 0.35161 Eigenvalues --- 0.35353 0.35603 0.35643 0.35648 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36131 0.36177 Eigenvalues --- 0.36256 0.38235 0.41116 0.41438 0.41609 Eigenvalues --- 0.42187 0.42729 0.43290 0.45167 0.45932 Eigenvalues --- 0.46106 0.46409 0.46473 0.46836 0.46973 Eigenvalues --- 0.47888 0.48037 0.48194 0.48979 0.50291 Eigenvalues --- 0.50863 0.51418 0.53245 0.53618 0.58925 Eigenvalues --- 0.62079 0.64146 1.30739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.23391745D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35521 0.29639 0.41485 -0.06646 Iteration 1 RMS(Cart)= 0.05661843 RMS(Int)= 0.00029114 Iteration 2 RMS(Cart)= 0.00089790 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30437 0.00008 0.00322 -0.00134 0.00187 3.30624 R2 3.25702 0.00047 0.00105 0.00057 0.00162 3.25864 R3 2.58183 0.00068 0.00117 0.00017 0.00134 2.58317 R4 2.57994 -0.00216 -0.00568 0.00019 -0.00548 2.57445 R5 2.68428 -0.00113 -0.00419 0.00027 -0.00391 2.68036 R6 1.84897 -0.00102 -0.00353 0.00069 -0.00284 1.84612 R7 2.57246 -0.00089 0.00032 -0.00139 -0.00107 2.57139 R8 2.54428 0.00149 0.00231 0.00089 0.00321 2.54748 R9 2.75904 -0.00190 -0.00374 -0.00078 -0.00452 2.75452 R10 2.49742 0.00011 -0.00009 0.00005 -0.00004 2.49738 R11 2.57454 -0.00031 -0.00009 -0.00029 -0.00038 2.57416 R12 2.50753 -0.00231 -0.00214 -0.00162 -0.00376 2.50377 R13 2.46397 -0.00052 -0.00162 0.00035 -0.00128 2.46269 R14 2.61733 -0.00066 -0.00057 -0.00031 -0.00087 2.61646 R15 2.18760 -0.00164 -0.00068 -0.00032 -0.00100 2.18660 R16 2.04031 -0.00011 0.00014 -0.00039 -0.00025 2.04006 R17 2.03738 0.00030 0.00045 0.00010 0.00055 2.03793 R18 2.95349 -0.00075 0.00020 -0.00095 -0.00075 2.95274 R19 2.05638 0.00057 0.00034 0.00086 0.00119 2.05757 R20 2.05481 0.00092 0.00079 0.00045 0.00124 2.05605 R21 2.98028 -0.00101 -0.00219 0.00067 -0.00152 2.97877 R22 2.89654 -0.00009 0.00163 -0.00155 0.00008 2.89662 R23 2.91476 0.00020 -0.00036 0.00043 0.00007 2.91484 R24 2.85772 -0.00095 -0.00181 0.00007 -0.00174 2.85598 R25 2.05945 0.00073 0.00078 0.00037 0.00114 2.06060 R26 2.06189 -0.00001 -0.00016 -0.00006 -0.00021 2.06168 R27 2.06222 0.00031 0.00014 0.00041 0.00055 2.06277 R28 2.06189 -0.00025 0.00008 -0.00022 -0.00014 2.06175 R29 2.59010 0.00029 0.00021 0.00005 0.00027 2.59037 R30 2.03758 -0.00010 0.00003 -0.00020 -0.00017 2.03741 R31 2.78363 0.00002 -0.00004 0.00023 0.00019 2.78382 R32 2.69676 0.00104 0.00090 0.00087 0.00177 2.69853 R33 2.65675 -0.00089 -0.00064 -0.00071 -0.00135 2.65540 R34 2.65577 -0.00122 -0.00061 -0.00106 -0.00167 2.65410 R35 2.61877 0.00031 -0.00016 0.00044 0.00028 2.61905 R36 2.04537 0.00019 0.00038 0.00012 0.00049 2.04586 R37 2.65503 -0.00094 -0.00028 -0.00099 -0.00126 2.65376 R38 2.04561 0.00004 0.00025 -0.00007 0.00018 2.04579 R39 2.65246 -0.00073 -0.00046 -0.00065 -0.00110 2.65136 R40 2.62103 0.00044 -0.00018 0.00057 0.00040 2.62142 R41 2.04603 -0.00003 0.00023 -0.00016 0.00007 2.04610 R42 2.04380 0.00011 0.00014 0.00005 0.00018 2.04399 R43 2.64369 -0.00013 0.00011 -0.00033 -0.00022 2.64347 R44 2.63860 -0.00025 -0.00027 -0.00000 -0.00027 2.63833 R45 2.61480 0.00016 0.00090 -0.00030 0.00061 2.61541 R46 2.04140 -0.00002 -0.00011 0.00017 0.00006 2.04145 R47 2.61504 -0.00005 0.00087 -0.00035 0.00052 2.61555 R48 2.63034 0.00050 -0.00034 0.00068 0.00033 2.63068 R49 2.04508 -0.00008 0.00011 -0.00016 -0.00004 2.04504 R50 2.61670 -0.00014 -0.00009 -0.00006 -0.00015 2.61655 R51 2.04522 0.00010 0.00013 0.00008 0.00021 2.04543 A1 1.56114 -0.00048 -0.00109 -0.00015 -0.00125 1.55989 A2 1.86319 0.00234 0.00422 0.00324 0.00746 1.87064 A3 1.90620 0.00027 -0.00211 0.00242 0.00030 1.90651 A4 2.11818 -0.00038 -0.00154 -0.00142 -0.00296 2.11522 A5 2.25880 0.00011 0.00365 -0.00100 0.00266 2.26146 A6 1.79724 -0.00114 0.00302 -0.00510 -0.00209 1.79515 A7 1.79344 -0.00029 0.00316 -0.00390 -0.00074 1.79270 A8 1.96614 0.00020 -0.00070 0.00118 0.00046 1.96661 A9 2.00004 0.00107 -0.00343 0.00575 0.00232 2.00236 A10 2.12708 -0.00054 0.00194 -0.00304 -0.00111 2.12597 A11 2.15602 -0.00052 0.00151 -0.00270 -0.00119 2.15483 A12 1.92784 0.00010 -0.00062 0.00083 0.00021 1.92806 A13 2.14999 0.00018 -0.00116 0.00132 0.00016 2.15014 A14 2.20519 -0.00027 0.00185 -0.00215 -0.00030 2.20489 A15 1.98635 0.00034 -0.00173 0.00185 0.00012 1.98646 A16 1.89045 -0.00004 0.00265 -0.00072 0.00193 1.89238 A17 1.85553 -0.00015 0.00035 -0.00187 -0.00152 1.85401 A18 1.93245 -0.00027 -0.00283 0.00037 -0.00247 1.92999 A19 1.90742 -0.00010 0.00133 -0.00110 0.00023 1.90765 A20 1.88786 0.00024 0.00046 0.00142 0.00188 1.88974 A21 1.91109 0.00057 0.00303 -0.00061 0.00244 1.91353 A22 1.92705 0.00007 -0.00566 0.00423 -0.00144 1.92562 A23 1.86753 -0.00046 0.00207 -0.00315 -0.00108 1.86646 A24 1.90134 -0.00110 -0.00135 0.00001 -0.00134 1.90000 A25 1.92506 0.00018 -0.00025 -0.00018 -0.00042 1.92464 A26 1.93167 0.00077 0.00220 -0.00032 0.00188 1.93355 A27 1.96098 0.00077 -0.00155 0.00151 -0.00002 1.96096 A28 1.94128 -0.00101 -0.00731 0.00307 -0.00423 1.93705 A29 1.87726 -0.00003 0.00311 -0.00205 0.00105 1.87830 A30 1.91417 0.00014 0.00113 -0.00141 -0.00023 1.91393 A31 1.88770 0.00006 0.00338 -0.00004 0.00334 1.89104 A32 1.87953 0.00008 0.00166 -0.00130 0.00035 1.87988 A33 1.93917 -0.00036 -0.00197 -0.00030 -0.00227 1.93691 A34 1.91477 0.00032 0.00149 0.00082 0.00231 1.91708 A35 1.93304 0.00019 0.00019 -0.00002 0.00017 1.93321 A36 1.89191 0.00000 0.00057 -0.00016 0.00041 1.89232 A37 1.89834 -0.00004 -0.00074 -0.00049 -0.00123 1.89711 A38 1.88530 -0.00011 0.00051 0.00015 0.00066 1.88596 A39 1.97865 0.00035 0.00084 -0.00028 0.00058 1.97923 A40 2.13665 -0.00024 -0.00173 0.00033 -0.00135 2.13530 A41 2.16713 -0.00009 0.00128 -0.00012 0.00120 2.16833 A42 1.93057 0.00013 -0.00039 0.00073 0.00034 1.93091 A43 2.10023 0.00001 0.00134 -0.00041 0.00093 2.10116 A44 2.25218 -0.00014 -0.00097 -0.00028 -0.00124 2.25093 A45 1.98815 -0.00020 0.00137 -0.00147 -0.00010 1.98805 A46 2.09120 -0.00026 -0.00129 0.00058 -0.00070 2.09050 A47 2.20372 0.00045 -0.00007 0.00087 0.00079 2.20451 A48 2.11307 0.00047 0.00073 0.00052 0.00124 2.11432 A49 2.09814 -0.00009 -0.00074 0.00043 -0.00031 2.09784 A50 2.07197 -0.00038 0.00001 -0.00095 -0.00094 2.07103 A51 2.11020 0.00023 -0.00009 0.00055 0.00047 2.11067 A52 2.10067 -0.00029 -0.00046 -0.00070 -0.00116 2.09951 A53 2.07224 0.00007 0.00053 0.00014 0.00067 2.07290 A54 2.08985 0.00049 0.00068 0.00074 0.00143 2.09128 A55 2.09512 0.00021 0.00084 0.00061 0.00146 2.09658 A56 2.09818 -0.00070 -0.00153 -0.00136 -0.00289 2.09530 A57 2.09459 0.00039 0.00026 0.00064 0.00090 2.09550 A58 2.09413 0.00062 0.00099 0.00094 0.00193 2.09607 A59 2.09445 -0.00102 -0.00126 -0.00158 -0.00284 2.09162 A60 2.08903 0.00071 0.00104 0.00111 0.00215 2.09118 A61 2.09759 -0.00072 -0.00142 -0.00134 -0.00276 2.09483 A62 2.09655 0.00001 0.00038 0.00023 0.00061 2.09716 A63 2.11083 -0.00002 -0.00041 0.00013 -0.00028 2.11055 A64 2.08757 -0.00037 -0.00112 -0.00060 -0.00172 2.08585 A65 2.08475 0.00039 0.00153 0.00047 0.00200 2.08675 A66 2.10089 0.00013 0.00102 -0.00152 -0.00050 2.10038 A67 2.15052 -0.00055 -0.00120 0.00062 -0.00058 2.14995 A68 2.03176 0.00043 0.00017 0.00087 0.00105 2.03281 A69 2.09290 -0.00012 0.00076 -0.00052 0.00024 2.09314 A70 2.09244 -0.00011 -0.00122 0.00000 -0.00122 2.09122 A71 2.09784 0.00024 0.00047 0.00052 0.00099 2.09883 A72 2.06208 0.00032 0.00186 -0.00012 0.00175 2.06383 A73 2.07184 -0.00016 0.00015 -0.00029 -0.00014 2.07170 A74 2.14927 -0.00016 -0.00201 0.00040 -0.00161 2.14766 A75 2.05347 0.00010 0.00146 -0.00019 0.00127 2.05475 A76 2.11144 -0.00032 -0.00253 -0.00002 -0.00255 2.10889 A77 2.11827 0.00022 0.00106 0.00022 0.00128 2.11955 A78 2.08109 -0.00004 -0.00036 0.00014 -0.00022 2.08087 A79 2.11458 0.00028 0.00129 0.00027 0.00156 2.11614 A80 2.08752 -0.00024 -0.00094 -0.00041 -0.00135 2.08617 A81 2.08197 -0.00011 0.00014 0.00035 0.00050 2.08246 A82 2.04334 0.00031 -0.00011 0.00034 0.00024 2.04358 A83 2.15788 -0.00020 -0.00004 -0.00070 -0.00074 2.15714 A84 3.14291 -0.00010 -0.00172 0.00234 0.00062 3.14353 A85 3.14578 -0.00024 -0.00302 -0.00185 -0.00487 3.14090 D1 0.00646 -0.00032 -0.00446 -0.00317 -0.00762 -0.00116 D2 3.10796 0.00011 0.01085 -0.00476 0.00611 3.11407 D3 0.00283 0.00023 0.00242 0.00294 0.00536 0.00819 D4 -3.11848 0.00011 0.00294 0.00118 0.00412 -3.11437 D5 1.34285 -0.00023 -0.02600 0.00406 -0.02193 1.32092 D6 -0.75053 0.00072 -0.02272 0.00180 -0.02092 -0.77146 D7 -2.85390 0.00002 -0.02339 0.00168 -0.02172 -2.87562 D8 -0.00451 0.00006 0.00099 0.00042 0.00141 -0.00309 D9 3.14042 0.00008 -0.00298 0.00269 -0.00030 3.14012 D10 0.00330 0.00001 -0.00000 -0.00053 -0.00053 0.00276 D11 -3.11999 -0.00016 -0.00430 -0.00042 -0.00472 -3.12471 D12 3.14120 -0.00000 0.00440 -0.00304 0.00135 -3.14063 D13 0.01792 -0.00017 0.00011 -0.00293 -0.00284 0.01508 D14 -1.62337 -0.00002 -0.01269 0.00661 -0.00609 -1.62946 D15 2.50254 0.00013 -0.00981 0.00540 -0.00442 2.49811 D16 0.47718 -0.00005 -0.01183 0.00507 -0.00677 0.47041 D17 1.52230 -0.00000 -0.01756 0.00938 -0.00818 1.51412 D18 -0.63498 0.00015 -0.01468 0.00817 -0.00652 -0.64149 D19 -2.66034 -0.00003 -0.01670 0.00784 -0.00886 -2.66920 D20 0.00440 -0.00011 -0.00170 -0.00016 -0.00187 0.00253 D21 3.13658 0.00003 -0.00034 0.00071 0.00037 3.13694 D22 -0.00252 0.00012 0.00172 -0.00015 0.00157 -0.00095 D23 -3.13452 -0.00003 0.00033 -0.00104 -0.00071 -3.13523 D24 -0.00057 -0.00008 -0.00097 0.00040 -0.00056 -0.00113 D25 3.12200 0.00011 0.00347 0.00034 0.00380 3.12579 D26 -0.01392 0.00032 0.00521 0.00248 0.00770 -0.00623 D27 -3.11462 -0.00012 -0.01037 0.00409 -0.00626 -3.12088 D28 0.01638 -0.00014 -0.00332 -0.00017 -0.00349 0.01290 D29 -3.14020 -0.00014 -0.00277 -0.00133 -0.00410 3.13889 D30 0.96158 -0.00003 0.00564 -0.01545 -0.00982 0.95177 D31 3.07064 -0.00027 -0.00027 -0.01065 -0.01091 3.05973 D32 -1.08911 0.00009 0.00142 -0.01115 -0.00972 -1.09883 D33 3.09588 -0.00005 0.00571 -0.01478 -0.00908 3.08680 D34 -1.07824 -0.00029 -0.00020 -0.00997 -0.01018 -1.08842 D35 1.04519 0.00007 0.00149 -0.01048 -0.00898 1.03620 D36 -1.10953 0.00002 0.00538 -0.01350 -0.00812 -1.11765 D37 0.99953 -0.00023 -0.00053 -0.00869 -0.00922 0.99031 D38 3.12296 0.00013 0.00117 -0.00919 -0.00803 3.11494 D39 -1.13774 0.00068 0.03733 0.00810 0.04543 -1.09231 D40 1.01574 0.00066 0.03230 0.00968 0.04196 1.05770 D41 3.06994 0.00017 0.03207 0.00858 0.04064 3.11058 D42 3.04620 0.00063 0.03790 0.00624 0.04416 3.09036 D43 -1.08351 0.00061 0.03288 0.00782 0.04069 -1.04282 D44 0.97069 0.00012 0.03264 0.00672 0.03937 1.01006 D45 0.92679 0.00063 0.03770 0.00666 0.04437 0.97116 D46 3.08026 0.00062 0.03267 0.00824 0.04090 3.12116 D47 -1.14872 0.00012 0.03243 0.00714 0.03958 -1.10914 D48 -0.01134 -0.00014 -0.00791 0.01373 0.00582 -0.00553 D49 3.13525 -0.00003 -0.00753 0.01859 0.01105 -3.13689 D50 2.06607 0.00036 -0.00317 0.01104 0.00787 2.07394 D51 -1.07053 0.00048 -0.00279 0.01589 0.01311 -1.05742 D52 -2.11176 -0.00039 -0.00358 0.01072 0.00714 -2.10462 D53 1.03482 -0.00028 -0.00321 0.01558 0.01237 1.04720 D54 1.04957 -0.00048 -0.01013 -0.00092 -0.01104 1.03853 D55 3.14125 -0.00050 -0.00970 -0.00077 -0.01047 3.13079 D56 -1.06231 -0.00031 -0.00800 -0.00008 -0.00807 -1.07038 D57 -1.11899 0.00019 -0.00045 -0.00493 -0.00538 -1.12437 D58 0.97269 0.00017 -0.00002 -0.00478 -0.00481 0.96788 D59 3.05231 0.00035 0.00168 -0.00409 -0.00241 3.04989 D60 3.11895 -0.00002 -0.00502 -0.00257 -0.00758 3.11136 D61 -1.07256 -0.00004 -0.00459 -0.00242 -0.00701 -1.07957 D62 1.00706 0.00015 -0.00289 -0.00173 -0.00462 1.00244 D63 2.35545 -0.00047 0.00121 -0.00950 -0.00829 2.34716 D64 -0.83063 0.00002 0.01818 -0.01126 0.00693 -0.82370 D65 -1.74775 -0.00010 -0.00505 -0.00640 -0.01146 -1.75920 D66 1.34937 0.00039 0.01192 -0.00816 0.00376 1.35312 D67 0.30262 0.00009 0.00057 -0.00796 -0.00739 0.29523 D68 -2.88346 0.00058 0.01754 -0.00972 0.00782 -2.87563 D69 -0.01114 -0.00011 -0.00011 -0.00222 -0.00234 -0.01349 D70 -3.13661 -0.00009 -0.00070 -0.00097 -0.00166 -3.13827 D71 3.10791 0.00003 -0.00066 -0.00027 -0.00093 3.10699 D72 -0.01755 0.00004 -0.00124 0.00099 -0.00025 -0.01780 D73 2.86551 0.00008 -0.00685 0.00475 -0.00210 2.86341 D74 -0.27853 0.00008 -0.00701 0.00454 -0.00247 -0.28100 D75 -0.29307 0.00007 -0.00622 0.00341 -0.00281 -0.29588 D76 2.84607 0.00006 -0.00637 0.00320 -0.00317 2.84289 D77 3.13004 -0.00001 -0.00143 0.00029 -0.00114 3.12890 D78 -0.02453 -0.00006 -0.00273 -0.00057 -0.00330 -0.02783 D79 -0.00913 -0.00000 -0.00128 0.00050 -0.00078 -0.00991 D80 3.11948 -0.00006 -0.00258 -0.00036 -0.00294 3.11654 D81 -3.13247 0.00002 0.00135 0.00005 0.00141 -3.13107 D82 -0.00058 0.00006 0.00217 0.00022 0.00239 0.00181 D83 0.00672 0.00002 0.00120 -0.00015 0.00105 0.00778 D84 3.13862 0.00005 0.00202 0.00001 0.00204 3.14065 D85 0.00614 -0.00002 0.00025 -0.00058 -0.00033 0.00581 D86 3.13966 -0.00003 -0.00019 -0.00068 -0.00087 3.13879 D87 -3.12268 0.00004 0.00153 0.00027 0.00181 -3.12087 D88 0.01085 0.00002 0.00109 0.00018 0.00127 0.01212 D89 3.13840 0.00003 0.00110 -0.00003 0.00108 3.13947 D90 -0.00061 0.00003 0.00087 0.00032 0.00119 0.00058 D91 0.00489 0.00003 0.00153 0.00006 0.00160 0.00649 D92 -3.13412 0.00004 0.00130 0.00041 0.00171 -3.13241 D93 -3.14077 -0.00001 -0.00117 0.00037 -0.00080 -3.14157 D94 0.00517 -0.00005 -0.00157 -0.00020 -0.00177 0.00340 D95 -0.00176 -0.00002 -0.00095 0.00002 -0.00092 -0.00268 D96 -3.13900 -0.00005 -0.00134 -0.00055 -0.00189 -3.14089 D97 -0.00137 -0.00000 -0.00010 -0.00011 -0.00021 -0.00158 D98 -3.13328 -0.00003 -0.00091 -0.00026 -0.00117 -3.13445 D99 3.13588 0.00003 0.00029 0.00046 0.00075 3.13663 D100 0.00397 -0.00000 -0.00052 0.00031 -0.00021 0.00376 D101 -3.13424 0.00003 0.00004 0.00170 0.00174 -3.13250 D102 0.01300 -0.00003 -0.00232 0.00200 -0.00032 0.01268 D103 0.00269 -0.00008 -0.00032 -0.00284 -0.00316 -0.00047 D104 -3.13325 -0.00014 -0.00268 -0.00254 -0.00522 -3.13847 D105 -0.00354 -0.00011 -0.00270 0.00035 -0.00235 -0.00589 D106 3.13605 -0.00003 -0.00066 -0.00176 -0.00242 3.13362 D107 -3.14032 -0.00000 -0.00234 0.00504 0.00270 -3.13763 D108 -0.00074 0.00009 -0.00030 0.00292 0.00263 0.00189 D109 3.13864 0.00005 0.00058 0.00124 0.00182 3.14046 D110 -0.00314 0.00004 0.00099 0.00090 0.00189 -0.00125 D111 -0.00862 0.00010 0.00294 0.00094 0.00388 -0.00474 D112 3.13278 0.00009 0.00336 0.00060 0.00396 3.13674 D113 -3.14039 0.00000 -0.00059 0.00083 0.00025 -3.14014 D114 0.00198 -0.00002 -0.00042 -0.00052 -0.00094 0.00104 D115 0.00139 0.00001 -0.00100 0.00118 0.00017 0.00157 D116 -3.13943 -0.00001 -0.00084 -0.00018 -0.00101 -3.14044 D117 0.00063 -0.00002 0.00036 -0.00116 -0.00080 -0.00017 D118 -3.14095 0.00000 0.00097 -0.00171 -0.00074 3.14149 D119 3.14145 0.00001 0.00019 0.00020 0.00039 -3.14134 D120 -0.00013 0.00003 0.00080 -0.00035 0.00045 0.00032 D121 3.13869 0.00005 0.00228 -0.00300 -0.00072 3.13797 D122 -0.00094 -0.00004 0.00028 -0.00093 -0.00065 -0.00159 D123 -0.00292 0.00003 0.00168 -0.00246 -0.00077 -0.00369 D124 3.14064 -0.00005 -0.00032 -0.00038 -0.00071 3.13993 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.214177 0.001800 NO RMS Displacement 0.056773 0.001200 NO Predicted change in Energy=-1.648034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.950111 8.015135 6.737190 2 9 0 -1.984916 10.827785 2.742843 3 9 0 2.413449 9.289060 -0.066309 4 8 0 1.114208 8.446688 4.480493 5 7 0 1.110007 11.285109 5.067078 6 7 0 2.116537 11.098596 5.963559 7 7 0 2.636967 12.770754 4.534878 8 7 0 -0.478979 7.371070 6.515283 9 7 0 3.736813 4.087232 11.978904 10 6 0 3.004496 12.008211 5.602118 11 6 0 1.442160 12.286985 4.228502 12 6 0 -0.096499 10.468086 5.105817 13 6 0 -0.039261 9.213810 4.175769 14 6 0 -1.342369 8.355071 4.397534 15 6 0 -1.403598 7.129694 3.462708 16 6 0 -1.454925 7.903742 5.835489 17 6 0 -2.165259 7.291669 8.091499 18 6 0 -0.852645 7.022726 7.802164 19 6 0 2.962052 4.584532 11.277965 20 6 0 0.130956 6.403531 8.707290 21 6 0 -0.095385 6.340227 10.092675 22 6 0 0.826083 5.743366 10.938542 23 6 0 2.007878 5.198402 10.410843 24 6 0 2.250126 5.261494 9.030318 25 6 0 1.319266 5.859174 8.193304 26 6 0 0.085310 9.644675 2.710028 27 6 0 1.202083 9.269689 1.955692 28 6 0 1.310928 9.672544 0.636089 29 6 0 0.353461 10.444306 0.000992 30 6 0 -0.763970 10.826233 0.738153 31 6 0 -0.872210 10.424603 2.058814 32 1 0 3.940393 12.129612 6.126328 33 1 0 0.796626 12.632831 3.436873 34 1 0 0.932166 7.970454 5.313828 35 1 0 -2.199335 8.994095 4.182417 36 1 0 -2.713715 7.094865 8.998623 37 1 0 -0.991505 6.772102 10.519909 38 1 0 0.639639 5.704153 12.004231 39 1 0 3.160015 4.841695 8.620175 40 1 0 1.507119 5.899637 7.128878 41 1 0 1.975025 8.663468 2.405229 42 1 0 0.474769 10.738219 -1.033430 43 1 0 -1.547358 11.429828 0.298203 44 1 0 -0.946728 11.097417 4.847784 45 1 0 -0.211993 10.145163 6.138365 46 1 0 -0.546001 6.474226 3.621299 47 1 0 -2.313990 6.559936 3.657874 48 1 0 -1.417141 7.441110 2.417150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.979700 0.000000 3 F 8.756612 5.441014 0.000000 4 O 4.668791 4.277104 4.803231 0.000000 5 N 5.474172 3.897405 5.659933 2.898402 0.000000 6 N 5.981401 5.221903 6.302530 3.199494 1.360723 7 N 7.660387 5.324315 5.774346 4.584681 2.195902 8 N 2.563309 5.333670 7.440577 2.799209 4.465633 9 N 9.360499 12.785854 13.187019 9.061406 10.319054 10 C 7.258815 5.870528 6.314601 4.185173 2.097197 11 C 6.620745 4.010150 5.326947 3.862503 1.348069 12 C 4.101396 3.046170 5.868631 2.437805 1.457630 13 C 4.058417 2.905817 4.900681 1.418387 2.530915 14 C 2.859087 3.043877 5.907995 2.459685 3.879119 15 C 3.727994 3.812088 5.629092 3.018230 5.114655 16 C 1.749587 4.288983 7.191289 2.954868 4.313116 17 C 1.724398 6.414419 9.565771 5.012817 5.985153 18 C 2.553117 6.430960 8.815697 4.114569 5.431446 19 C 8.206177 11.674717 12.293336 8.033456 9.322174 20 C 3.996440 7.721760 9.513785 4.796571 6.167616 21 C 4.713178 8.816378 10.871744 6.115299 7.152723 22 C 6.088672 10.046020 11.670407 7.006951 8.078713 23 C 6.783167 10.316520 11.254718 6.820488 8.149233 24 C 6.315333 9.404867 9.949703 5.668922 7.300074 25 C 4.999601 8.081599 9.010136 4.530148 6.265609 26 C 5.299737 2.384673 3.640706 2.372414 3.049051 27 C 6.455799 3.633763 2.357175 2.657004 3.708250 28 C 7.624100 4.078675 1.362342 4.039909 4.719577 29 C 7.886116 3.623922 2.362768 4.963380 5.190813 30 C 6.976383 2.347231 3.620229 4.816108 4.739404 31 C 5.657774 1.366955 4.074453 3.704394 3.703958 32 H 8.048672 6.946367 6.982052 4.925446 3.137878 33 H 6.800974 3.387749 5.105605 4.325944 2.138254 34 H 4.135218 4.825316 5.734004 0.976927 3.328581 35 H 2.837057 2.341104 6.278253 3.371657 4.121058 36 H 2.452929 7.321245 10.643087 6.074037 6.901887 37 H 4.437368 8.827128 11.401614 6.611567 7.383559 38 H 6.780020 10.904733 12.715970 8.022054 8.915852 39 H 7.137926 9.841068 9.787309 5.858180 7.638365 40 H 4.949308 7.464466 8.005020 3.695375 5.780314 41 H 6.591144 4.525415 2.586906 2.257149 3.834932 42 H 8.917820 4.507583 2.606505 6.005276 6.157826 43 H 7.422156 2.555421 4.517052 5.785725 5.461200 44 H 4.133263 2.362480 6.221677 3.377680 2.076891 45 H 3.520355 3.890861 6.791454 2.718854 2.048125 46 H 4.226455 4.668580 5.502735 2.717557 5.289351 47 H 3.464742 4.377225 6.608051 3.998635 6.003072 48 H 4.619767 3.449350 4.925029 3.417060 5.308948 6 7 8 9 10 6 N 0.000000 7 N 2.260108 0.000000 8 N 4.575539 6.541232 0.000000 9 N 9.379173 11.490289 7.642490 0.000000 10 C 1.321556 1.362187 5.871248 10.195175 0.000000 11 C 2.208501 1.324939 5.752075 11.513909 2.098912 12 C 2.455768 3.619405 3.424090 10.131580 3.497781 13 C 3.375807 4.465760 3.010377 10.071219 4.371225 14 C 4.684378 5.945775 2.489691 10.074210 5.804455 15 C 5.864963 7.021202 3.198656 10.402212 6.914355 16 C 4.793624 6.490221 1.303200 8.902890 6.065275 17 C 6.111841 8.107485 2.309611 7.759818 7.427594 18 C 5.367423 7.476121 1.384569 6.864795 6.676286 19 C 8.449310 10.610803 6.502971 1.157099 9.344948 20 C 5.789148 8.014403 2.472458 5.391744 7.022234 21 C 6.677145 8.927851 3.742661 4.829037 7.867681 22 C 7.422548 9.678347 4.890585 3.506777 8.513000 23 C 7.389346 9.605375 5.106890 2.585098 8.395866 24 C 6.595045 8.760572 4.268925 3.504753 7.605249 25 C 5.749691 7.930345 2.887086 4.828570 6.882216 26 C 4.101857 4.428702 4.468520 11.407485 4.740478 27 C 4.499347 4.579143 5.217336 11.564925 4.903531 28 C 5.573560 5.153430 6.562429 12.874008 5.743254 29 C 6.252099 5.584164 7.250774 13.976045 6.391119 30 C 5.972970 5.455516 6.737551 13.857332 6.265506 31 C 4.963255 4.893837 5.416531 12.641738 5.485587 32 H 2.101413 2.154691 6.505833 9.948566 1.079554 33 H 3.237311 2.147439 6.228154 12.435363 3.154858 34 H 3.407368 5.153251 1.947841 8.207844 4.547653 35 H 5.121342 6.146316 3.322063 10.959032 6.179022 36 H 6.969420 8.987243 3.352210 7.716038 8.268927 37 H 7.009908 9.217930 4.081480 5.629759 8.220068 38 H 8.232312 10.474608 5.844525 3.493932 9.290896 39 H 6.877155 8.934943 4.906178 3.490411 7.777648 40 H 5.362699 7.430858 2.546802 5.637295 6.472080 41 H 4.314114 4.673689 4.958323 10.756444 4.739960 42 H 7.196049 6.309703 8.320480 14.973222 7.214077 43 H 6.755006 6.103776 7.501136 14.774132 7.013232 44 H 3.260146 3.967473 4.109137 11.042243 4.124408 45 H 2.522230 4.193027 2.812284 9.295347 3.755571 46 H 5.827528 7.114224 3.030505 9.689675 6.866925 47 H 6.748717 7.990956 3.491417 10.581400 7.858122 48 H 6.200089 7.023224 4.204729 11.368328 7.110085 11 12 13 14 15 11 C 0.000000 12 C 2.538808 0.000000 13 C 3.412008 1.562522 0.000000 14 C 4.821009 2.553173 1.576295 0.000000 15 C 5.939902 3.943752 2.591025 1.542465 0.000000 16 C 5.494390 2.992256 2.544612 1.511317 2.496372 17 C 7.272510 4.825318 4.852570 3.931075 4.693834 18 C 6.763846 4.439882 4.314300 3.688696 4.375600 19 C 10.551435 9.059048 8.993291 8.949041 9.306718 20 C 7.509583 5.435343 5.334916 4.955118 5.512515 21 C 8.492143 6.473636 6.578024 6.168402 6.803759 22 C 9.392717 7.562725 7.650352 7.369394 7.923476 23 C 9.422812 7.767964 7.693531 7.572886 7.977759 24 C 8.547969 6.929427 6.665488 6.628644 6.916513 25 C 7.553245 5.725298 5.407380 5.265137 5.604172 26 C 3.335957 2.539855 1.532827 2.559107 3.018030 27 C 3.785153 3.611891 2.544169 3.643262 3.693271 28 C 4.444993 4.753127 3.816122 4.787922 4.671672 29 C 4.738415 5.124673 4.370025 5.154641 5.104644 30 C 4.379880 4.432863 3.865529 4.453342 4.636455 31 C 3.678630 3.144494 2.577076 3.158104 3.620734 32 H 3.141286 4.483148 5.305113 6.718889 7.787959 33 H 1.078425 2.875616 3.596440 4.878258 5.926734 34 H 4.480008 2.709167 1.945451 2.482143 3.096662 35 H 4.909759 2.728962 2.171230 1.090421 2.151086 36 H 8.184342 5.777748 5.907838 4.963741 5.688935 37 H 8.713120 6.616171 6.864169 6.333433 7.078262 38 H 10.219573 8.415764 8.606010 8.295635 8.897450 39 H 8.813068 7.389985 7.007389 7.102533 7.256788 40 H 7.015313 5.247389 4.700626 4.648546 4.840054 41 H 4.091228 3.852406 2.737706 3.881944 3.858214 42 H 5.569780 6.171683 5.451954 6.202963 6.063412 43 H 5.011905 5.113032 4.713875 5.128418 5.340965 44 H 2.739592 1.088819 2.196151 2.807084 4.227292 45 H 3.312280 1.088014 2.179229 2.740926 4.203822 46 H 6.173301 4.284479 2.840694 2.185022 1.090992 47 H 6.872654 4.720957 3.533504 2.171095 1.091571 48 H 5.910931 4.258592 2.851975 2.182393 1.091034 16 17 18 19 20 16 C 0.000000 17 C 2.443111 0.000000 18 C 2.237575 1.370767 0.000000 19 C 7.755475 6.616001 5.707705 0.000000 20 C 3.607339 2.537831 1.473135 4.234647 0.000000 21 C 4.734613 3.032213 2.507127 3.719584 1.405179 22 C 5.992610 4.410331 3.780443 2.453664 2.428477 23 C 6.343795 5.213079 4.279714 1.428001 2.806647 24 C 5.560199 4.949607 3.773259 2.452965 2.428884 25 C 4.175606 3.768861 2.494802 3.720027 1.404488 26 C 3.895083 6.289828 5.803811 10.358100 6.817203 27 C 4.896766 7.273217 6.591811 10.580782 7.412574 28 C 6.149176 8.563620 7.940732 11.910651 8.787666 29 C 6.615593 9.040983 8.603498 12.973505 9.600885 30 C 5.916181 8.278191 8.023389 12.803504 9.157965 31 C 4.577943 6.919577 6.675269 11.567227 7.834385 32 H 6.859447 8.034088 7.201522 9.188294 7.345828 33 H 5.760826 7.678953 7.297201 11.443204 8.186855 34 H 2.444337 4.215477 3.205550 7.152331 3.822666 35 H 2.115576 4.263842 4.336179 9.819928 5.711021 36 H 3.499180 1.078151 2.213663 6.611468 2.941933 37 H 4.841401 2.746784 2.732807 4.581563 2.163643 38 H 6.875957 5.069234 4.650045 2.678547 3.408476 39 H 6.199055 5.885611 4.639771 2.677531 3.409123 40 H 3.803025 4.043606 2.698727 4.589255 2.153861 41 H 4.910032 7.166411 6.309886 9.815161 6.944342 42 H 7.677240 10.105087 9.676499 13.986597 10.667209 43 H 6.565315 8.845430 8.730098 13.702118 9.939475 44 H 3.381329 5.146866 5.033917 9.952058 6.171690 45 H 2.580810 3.971449 3.595591 8.210400 4.551571 46 H 2.787883 4.824199 4.227826 8.631449 5.131332 47 H 2.699225 4.496064 4.418693 9.476531 5.612382 48 H 3.449710 5.725405 5.430661 10.288412 6.560415 21 22 23 24 25 21 C 0.000000 22 C 1.385943 0.000000 23 C 2.414273 1.404311 0.000000 24 C 2.791719 2.429283 1.403038 0.000000 25 C 2.416663 2.791589 2.414185 1.387197 0.000000 26 C 8.090457 9.136596 9.097701 7.990292 6.776354 27 C 8.745036 9.657531 9.418824 8.198435 7.110073 28 C 10.124676 11.036940 10.772628 9.529037 8.464831 29 C 10.903531 11.914369 11.773767 10.582419 9.437700 30 C 10.396072 11.507029 11.528944 10.431255 9.197326 31 C 9.045910 10.180753 10.264719 9.220008 7.954726 32 H 8.095455 8.581402 8.374566 7.645993 7.103598 33 H 9.202839 10.185314 10.265189 9.366744 8.293323 34 H 5.152754 6.050502 5.900931 4.784117 3.591480 35 H 6.811811 8.084901 8.420287 7.565194 6.188336 36 H 2.936337 4.256760 5.280566 5.291689 4.294229 37 H 1.082624 2.130065 3.388912 3.874144 3.403850 38 H 2.144505 1.082587 2.160266 3.410832 3.874157 39 H 3.874466 3.411022 2.158970 1.082750 2.146122 40 H 3.397974 3.873211 3.393197 2.138869 1.081632 41 H 8.293423 9.092001 8.723395 7.452577 6.464974 42 H 11.977379 12.976905 12.806692 11.594198 10.471431 43 H 11.133011 12.295767 12.399027 11.345443 10.078806 44 H 7.131936 8.300967 8.629930 7.859482 6.615619 45 H 5.488870 6.595082 6.903067 6.186731 4.993719 46 H 6.488429 7.480562 7.365319 6.208585 4.976016 47 H 6.810076 7.970883 8.132337 7.168003 5.853353 48 H 7.865918 8.973768 8.981070 7.869788 6.584405 26 27 28 29 30 26 C 0.000000 27 C 1.398863 0.000000 28 C 2.409178 1.384014 0.000000 29 C 2.837286 2.433257 1.384091 0.000000 30 C 2.450642 2.787579 2.376262 1.392095 0.000000 31 C 1.396142 2.376374 2.712164 2.395265 1.384618 32 H 5.719063 5.750800 6.564602 7.295621 7.270644 33 H 3.156477 3.697163 4.107578 4.097721 3.603102 34 H 3.209354 3.610809 4.992176 5.889064 5.654127 35 H 2.794779 4.074788 5.035741 5.109226 4.156916 36 H 7.340470 8.346629 9.631935 10.078874 9.271460 37 H 8.390796 9.186707 10.554794 11.222372 10.591057 38 H 10.110253 10.677196 12.059578 12.908474 12.455133 39 H 8.212933 8.237472 9.513246 10.656280 10.646061 40 H 5.964318 6.181597 7.511966 8.531805 8.382753 41 H 2.150974 1.080289 2.142222 3.403117 3.867659 42 H 3.919310 3.408873 2.149911 1.082187 2.163499 43 H 3.416033 3.869484 3.372242 2.161644 1.082396 44 H 2.783085 4.040071 4.986547 5.060478 4.122621 45 H 3.477409 4.501202 5.728674 6.170622 5.470907 46 H 3.358678 3.693867 4.752779 5.447677 5.224940 47 H 4.021277 4.754256 5.653278 5.964596 5.397093 48 H 2.683065 3.227534 3.948903 4.241702 3.834673 31 32 33 34 35 31 C 0.000000 32 H 6.527853 0.000000 33 H 3.091978 4.167693 0.000000 34 H 4.457997 5.196940 5.027832 0.000000 35 H 2.883973 7.162857 4.772003 3.483422 0.000000 36 H 7.914496 8.824733 8.597943 5.257073 5.202644 37 H 9.216568 8.504710 9.365626 5.678013 6.823483 38 H 11.112140 9.312961 11.019567 7.069879 8.947865 39 H 9.512053 7.742222 9.651633 5.067975 8.103010 40 H 7.200144 6.763026 7.711784 2.813052 5.656422 41 H 3.365761 5.451917 4.267172 3.166666 4.548955 42 H 3.387430 8.075188 4.865876 6.939554 6.115378 43 H 2.136833 8.035680 4.097893 6.578131 4.630873 44 H 2.869945 5.155972 2.717986 3.677681 2.536869 45 H 4.142066 4.602227 3.808394 2.591972 3.016657 46 H 4.260663 7.641092 6.305955 2.699690 3.065633 47 H 4.423954 8.731086 6.826772 3.907592 2.492673 48 H 3.053946 8.027654 5.735378 3.766987 2.477854 36 37 38 39 40 36 H 0.000000 37 H 2.320451 0.000000 38 H 4.713040 2.450379 0.000000 39 H 6.302437 4.956872 4.306735 0.000000 40 H 4.768643 4.301559 4.955785 2.464807 0.000000 41 H 8.241216 8.844524 10.133195 7.391597 5.492773 42 H 11.139234 12.302832 13.976752 11.626333 9.544679 43 H 9.790281 11.246629 13.213532 11.611119 9.304352 44 H 6.030931 7.133257 9.100472 8.380354 6.183985 45 H 4.872782 5.584183 7.406499 6.756966 4.686251 46 H 5.830934 6.919395 8.501312 6.433387 4.104700 47 H 5.382335 6.991531 8.894829 7.585613 5.204300 48 H 6.716903 8.141465 9.957886 8.135406 5.755677 41 42 43 44 45 41 H 0.000000 42 H 4.287159 0.000000 43 H 4.949696 2.518048 0.000000 44 H 4.519604 6.061217 4.601081 0.000000 45 H 4.573267 7.228970 6.127076 1.764150 0.000000 46 H 3.553474 6.394537 6.050097 4.799869 4.463514 47 H 4.938584 6.873394 5.965816 4.886105 4.839946 48 H 3.605702 5.133882 4.518492 4.415637 4.755179 46 47 48 46 H 0.000000 47 H 1.770444 0.000000 48 H 1.773055 1.766409 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2257803 0.0707044 0.0648197 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 3100.5135859813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.003302 0.002474 0.001359 Rot= 1.000000 0.000114 -0.000062 -0.000084 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2275 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 758. Error on total polarization charges = 0.02215 SCF Done: E(RB3LYP) = -1795.82690747 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000027713 0.000040370 -0.000139495 2 9 -0.000218059 -0.000151689 0.000116324 3 9 -0.000371305 0.000136056 0.000169191 4 8 -0.000752353 -0.000398000 0.000739648 5 7 -0.000395421 -0.000688638 0.000160768 6 7 -0.000034157 0.000058936 -0.000165714 7 7 -0.000312963 -0.000311700 0.000123012 8 7 0.000107978 -0.000040526 -0.000318633 9 7 -0.000415832 0.000196402 -0.000254443 10 6 0.000180622 0.000214572 -0.000108596 11 6 0.000222355 0.000404178 0.000168966 12 6 0.000403542 0.000083179 0.000047481 13 6 -0.000077232 0.000078049 0.000175969 14 6 0.000476813 0.000155454 0.000037020 15 6 0.000010994 0.000003417 0.000083858 16 6 -0.000011113 -0.000071029 0.000081568 17 6 -0.000037603 0.000130449 0.000113527 18 6 0.000170491 -0.000082884 -0.000214858 19 6 0.000665236 -0.000306783 0.000384974 20 6 0.000126997 -0.000038385 0.000004737 21 6 0.000137684 -0.000131471 -0.000244151 22 6 0.000068156 0.000015351 -0.000377542 23 6 -0.000070335 -0.000006573 0.000056523 24 6 -0.000345060 0.000120974 0.000225718 25 6 -0.000183891 0.000117674 0.000087671 26 6 0.000021322 -0.000120659 -0.000144229 27 6 0.000037676 -0.000147237 -0.000060120 28 6 0.000254039 -0.000078974 -0.000222307 29 6 0.000163665 -0.000037361 -0.000084738 30 6 -0.000031146 -0.000035966 0.000073011 31 6 0.000000764 0.000063522 -0.000057680 32 1 0.000028570 0.000003303 0.000012100 33 1 0.000075390 0.000045387 -0.000144811 34 1 0.000194031 0.000371422 -0.000328555 35 1 -0.000121602 0.000299607 -0.000198497 36 1 0.000009011 0.000033184 -0.000007807 37 1 -0.000046016 0.000058429 -0.000006995 38 1 0.000107505 -0.000051922 0.000037842 39 1 0.000037936 -0.000012376 0.000088096 40 1 -0.000059167 0.000054061 -0.000022790 41 1 -0.000018379 0.000093016 0.000048768 42 1 0.000048951 -0.000032809 0.000033512 43 1 -0.000063522 0.000008471 0.000041811 44 1 -0.000025321 0.000033372 -0.000179034 45 1 0.000021292 -0.000050856 0.000171578 46 1 0.000020472 0.000043998 -0.000009456 47 1 -0.000036758 -0.000084030 0.000010045 48 1 0.000063453 0.000017037 -0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752353 RMS 0.000200880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865886 RMS 0.000160824 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= -1.59D-04 DEPred=-1.65D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.2426D-01 4.3158D-01 Trust test= 9.65D-01 RLast= 1.44D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00556 0.00652 0.00751 Eigenvalues --- 0.00969 0.01100 0.01213 0.01458 0.01571 Eigenvalues --- 0.01620 0.01673 0.01761 0.01828 0.01900 Eigenvalues --- 0.02014 0.02055 0.02072 0.02117 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02192 0.02195 0.02199 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02321 0.02436 Eigenvalues --- 0.02476 0.02519 0.02684 0.03993 0.04379 Eigenvalues --- 0.04902 0.05329 0.05384 0.05429 0.05594 Eigenvalues --- 0.05931 0.06554 0.07415 0.09694 0.12803 Eigenvalues --- 0.15562 0.15764 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16169 0.16770 Eigenvalues --- 0.17494 0.18794 0.20613 0.21822 0.21981 Eigenvalues --- 0.22332 0.22717 0.22973 0.23472 0.23625 Eigenvalues --- 0.23754 0.24059 0.24483 0.24688 0.24974 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25216 Eigenvalues --- 0.25491 0.26582 0.27251 0.28318 0.29033 Eigenvalues --- 0.29354 0.30779 0.32076 0.34417 0.34594 Eigenvalues --- 0.34670 0.34747 0.34817 0.34999 0.35182 Eigenvalues --- 0.35535 0.35584 0.35645 0.35672 0.35678 Eigenvalues --- 0.35724 0.35777 0.35977 0.36122 0.36228 Eigenvalues --- 0.36567 0.37219 0.40815 0.41448 0.42099 Eigenvalues --- 0.42174 0.42721 0.43275 0.44979 0.45170 Eigenvalues --- 0.46193 0.46370 0.46428 0.46740 0.46961 Eigenvalues --- 0.47845 0.47925 0.48204 0.48864 0.50106 Eigenvalues --- 0.50948 0.51474 0.53153 0.53798 0.58620 Eigenvalues --- 0.62063 0.64254 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.13274429D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47629 0.34937 0.10988 -0.15163 0.21610 Iteration 1 RMS(Cart)= 0.02126738 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00015311 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30624 -0.00013 0.00027 -0.00093 -0.00065 3.30559 R2 3.25864 0.00011 0.00019 0.00033 0.00052 3.25916 R3 2.58317 0.00019 0.00013 0.00025 0.00037 2.58354 R4 2.57445 -0.00043 -0.00063 -0.00009 -0.00072 2.57374 R5 2.68036 -0.00035 -0.00051 -0.00008 -0.00059 2.67978 R6 1.84612 -0.00050 -0.00004 -0.00060 -0.00064 1.84548 R7 2.57139 0.00000 -0.00019 -0.00026 -0.00045 2.57095 R8 2.54748 0.00027 0.00045 0.00030 0.00075 2.54823 R9 2.75452 -0.00035 -0.00013 -0.00114 -0.00127 2.75325 R10 2.49738 0.00009 -0.00005 0.00018 0.00013 2.49751 R11 2.57416 -0.00022 0.00001 -0.00044 -0.00043 2.57373 R12 2.50377 -0.00027 -0.00046 -0.00053 -0.00099 2.50278 R13 2.46269 -0.00019 -0.00001 -0.00020 -0.00022 2.46248 R14 2.61646 -0.00021 0.00010 -0.00062 -0.00052 2.61593 R15 2.18660 -0.00052 -0.00003 -0.00041 -0.00045 2.18615 R16 2.04006 0.00003 -0.00008 0.00001 -0.00006 2.04000 R17 2.03793 0.00008 -0.00007 0.00033 0.00026 2.03819 R18 2.95274 -0.00012 0.00049 -0.00142 -0.00093 2.95181 R19 2.05757 0.00008 -0.00001 0.00056 0.00056 2.05813 R20 2.05605 0.00018 -0.00020 0.00091 0.00071 2.05676 R21 2.97877 -0.00087 0.00113 -0.00376 -0.00262 2.97614 R22 2.89662 -0.00002 -0.00037 0.00002 -0.00035 2.89628 R23 2.91484 -0.00003 -0.00008 0.00020 0.00012 2.91496 R24 2.85598 -0.00050 0.00070 -0.00221 -0.00151 2.85446 R25 2.06060 0.00031 0.00005 0.00075 0.00080 2.06139 R26 2.06168 -0.00001 -0.00007 0.00005 -0.00002 2.06165 R27 2.06277 0.00008 0.00001 0.00032 0.00033 2.06310 R28 2.06175 0.00001 0.00008 -0.00021 -0.00012 2.06163 R29 2.59037 0.00020 -0.00017 0.00056 0.00039 2.59076 R30 2.03741 -0.00002 -0.00002 -0.00009 -0.00010 2.03731 R31 2.78382 -0.00001 0.00009 -0.00006 0.00003 2.78385 R32 2.69853 0.00029 0.00003 0.00089 0.00091 2.69944 R33 2.65540 -0.00024 -0.00003 -0.00068 -0.00071 2.65470 R34 2.65410 -0.00034 0.00003 -0.00104 -0.00101 2.65309 R35 2.61905 0.00005 -0.00001 0.00025 0.00024 2.61929 R36 2.04586 0.00006 0.00003 0.00015 0.00018 2.04605 R37 2.65376 -0.00026 -0.00000 -0.00081 -0.00082 2.65295 R38 2.04579 0.00002 0.00001 0.00002 0.00003 2.04582 R39 2.65136 -0.00022 -0.00003 -0.00058 -0.00061 2.65074 R40 2.62142 0.00010 -0.00003 0.00040 0.00038 2.62180 R41 2.04610 0.00000 0.00001 -0.00006 -0.00005 2.04605 R42 2.04399 0.00001 -0.00001 0.00008 0.00007 2.04406 R43 2.64347 0.00001 -0.00009 0.00000 -0.00009 2.64338 R44 2.63833 -0.00003 -0.00005 -0.00001 -0.00006 2.63827 R45 2.61541 0.00004 0.00007 -0.00008 -0.00001 2.61539 R46 2.04145 -0.00004 0.00006 -0.00011 -0.00005 2.04140 R47 2.61555 -0.00007 0.00016 -0.00039 -0.00022 2.61533 R48 2.63068 0.00017 -0.00005 0.00056 0.00051 2.63119 R49 2.04504 -0.00004 0.00002 -0.00015 -0.00013 2.04491 R50 2.61655 -0.00006 0.00002 -0.00014 -0.00012 2.61643 R51 2.04543 0.00003 0.00000 0.00010 0.00010 2.04554 A1 1.55989 -0.00021 0.00027 -0.00107 -0.00080 1.55909 A2 1.87064 0.00006 -0.00062 0.00317 0.00255 1.87319 A3 1.90651 -0.00020 0.00007 0.00031 0.00037 1.90688 A4 2.11522 0.00008 -0.00086 0.00066 -0.00020 2.11502 A5 2.26146 0.00012 0.00078 -0.00096 -0.00018 2.26128 A6 1.79515 0.00012 -0.00046 -0.00078 -0.00125 1.79391 A7 1.79270 0.00020 -0.00042 -0.00033 -0.00075 1.79194 A8 1.96661 -0.00011 0.00055 -0.00077 -0.00021 1.96640 A9 2.00236 -0.00013 0.00063 0.00078 0.00141 2.00377 A10 2.12597 0.00007 -0.00032 -0.00043 -0.00075 2.12523 A11 2.15483 0.00006 -0.00032 -0.00034 -0.00066 2.15417 A12 1.92806 0.00000 0.00018 0.00003 0.00022 1.92827 A13 2.15014 0.00012 0.00001 0.00091 0.00092 2.15106 A14 2.20489 -0.00012 -0.00021 -0.00090 -0.00111 2.20378 A15 1.98646 0.00015 0.00031 0.00049 0.00080 1.98726 A16 1.89238 -0.00001 0.00088 -0.00118 -0.00030 1.89208 A17 1.85401 -0.00009 -0.00109 0.00035 -0.00074 1.85327 A18 1.92999 -0.00008 0.00022 -0.00069 -0.00047 1.92952 A19 1.90765 -0.00005 -0.00041 -0.00003 -0.00043 1.90721 A20 1.88974 0.00008 0.00003 0.00116 0.00118 1.89092 A21 1.91353 -0.00024 0.00014 -0.00093 -0.00080 1.91273 A22 1.92562 -0.00011 0.00179 -0.00282 -0.00102 1.92459 A23 1.86646 0.00032 -0.00115 0.00263 0.00148 1.86794 A24 1.90000 0.00018 0.00119 -0.00201 -0.00082 1.89918 A25 1.92464 0.00024 0.00008 0.00155 0.00162 1.92626 A26 1.93355 -0.00039 -0.00207 0.00163 -0.00044 1.93311 A27 1.96096 0.00021 -0.00057 0.00101 0.00043 1.96140 A28 1.93705 -0.00043 0.00308 -0.00674 -0.00367 1.93338 A29 1.87830 -0.00002 -0.00104 0.00117 0.00013 1.87843 A30 1.91393 -0.00001 0.00023 -0.00165 -0.00143 1.91251 A31 1.89104 -0.00005 -0.00113 0.00313 0.00200 1.89304 A32 1.87988 0.00030 -0.00071 0.00354 0.00283 1.88271 A33 1.93691 -0.00006 -0.00009 -0.00060 -0.00069 1.93622 A34 1.91708 0.00009 0.00021 0.00070 0.00091 1.91799 A35 1.93321 -0.00003 -0.00027 0.00029 0.00002 1.93324 A36 1.89232 -0.00001 0.00015 -0.00022 -0.00007 1.89226 A37 1.89711 -0.00000 -0.00005 -0.00052 -0.00057 1.89654 A38 1.88596 0.00001 0.00005 0.00035 0.00041 1.88637 A39 1.97923 0.00032 -0.00059 0.00157 0.00098 1.98021 A40 2.13530 0.00045 -0.00073 0.00216 0.00144 2.13673 A41 2.16833 -0.00077 0.00116 -0.00345 -0.00229 2.16604 A42 1.93091 0.00003 -0.00008 0.00056 0.00048 1.93139 A43 2.10116 -0.00003 0.00024 -0.00052 -0.00028 2.10087 A44 2.25093 -0.00001 -0.00020 0.00001 -0.00019 2.25075 A45 1.98805 -0.00002 -0.00016 -0.00028 -0.00043 1.98761 A46 2.09050 -0.00004 0.00021 -0.00031 -0.00010 2.09040 A47 2.20451 0.00006 -0.00006 0.00060 0.00055 2.20506 A48 2.11432 0.00008 -0.00006 0.00060 0.00054 2.11486 A49 2.09784 0.00004 0.00008 0.00009 0.00017 2.09801 A50 2.07103 -0.00012 -0.00002 -0.00069 -0.00071 2.07031 A51 2.11067 0.00007 -0.00001 0.00040 0.00040 2.11107 A52 2.09951 -0.00007 -0.00006 -0.00050 -0.00056 2.09895 A53 2.07290 0.00000 0.00006 0.00009 0.00015 2.07306 A54 2.09128 0.00014 0.00004 0.00072 0.00076 2.09204 A55 2.09658 0.00005 0.00007 0.00056 0.00063 2.09720 A56 2.09530 -0.00020 -0.00010 -0.00128 -0.00139 2.09391 A57 2.09550 0.00014 0.00002 0.00064 0.00066 2.09616 A58 2.09607 0.00015 0.00002 0.00087 0.00089 2.09696 A59 2.09162 -0.00029 -0.00004 -0.00150 -0.00155 2.09007 A60 2.09118 0.00020 0.00003 0.00109 0.00112 2.09231 A61 2.09483 -0.00020 -0.00008 -0.00127 -0.00135 2.09348 A62 2.09716 -0.00000 0.00004 0.00019 0.00023 2.09740 A63 2.11055 -0.00000 -0.00000 -0.00001 -0.00001 2.11055 A64 2.08585 -0.00008 -0.00001 -0.00068 -0.00069 2.08516 A65 2.08675 0.00008 0.00001 0.00069 0.00070 2.08745 A66 2.10038 0.00028 -0.00017 0.00044 0.00027 2.10066 A67 2.14995 -0.00039 -0.00000 -0.00087 -0.00086 2.14909 A68 2.03281 0.00011 0.00018 0.00040 0.00059 2.03340 A69 2.09314 -0.00009 0.00003 -0.00044 -0.00041 2.09273 A70 2.09122 -0.00001 -0.00016 0.00002 -0.00013 2.09108 A71 2.09883 0.00009 0.00012 0.00042 0.00054 2.09937 A72 2.06383 0.00006 0.00020 -0.00001 0.00019 2.06402 A73 2.07170 -0.00009 0.00008 -0.00045 -0.00037 2.07132 A74 2.14766 0.00003 -0.00028 0.00046 0.00018 2.14784 A75 2.05475 0.00001 0.00023 -0.00024 -0.00000 2.05474 A76 2.10889 -0.00006 -0.00029 -0.00010 -0.00040 2.10849 A77 2.11955 0.00006 0.00006 0.00034 0.00040 2.11995 A78 2.08087 -0.00002 -0.00006 0.00006 -0.00001 2.08087 A79 2.11614 0.00008 0.00013 0.00037 0.00050 2.11664 A80 2.08617 -0.00006 -0.00006 -0.00043 -0.00049 2.08568 A81 2.08246 -0.00010 0.00009 -0.00024 -0.00015 2.08231 A82 2.04358 0.00014 0.00002 0.00048 0.00050 2.04409 A83 2.15714 -0.00004 -0.00011 -0.00024 -0.00035 2.15678 A84 3.14353 -0.00018 -0.00270 -0.00206 -0.00476 3.13876 A85 3.14090 0.00008 0.00365 -0.00366 -0.00001 3.14089 D1 -0.00116 0.00005 0.00359 -0.00584 -0.00226 -0.00342 D2 3.11407 0.00006 -0.00234 0.00585 0.00354 3.11760 D3 0.00819 -0.00006 -0.00258 0.00351 0.00093 0.00912 D4 -3.11437 -0.00003 -0.00088 0.00125 0.00037 -3.11400 D5 1.32092 -0.00022 -0.00697 0.00359 -0.00338 1.31754 D6 -0.77146 -0.00022 -0.00965 0.00842 -0.00123 -0.77269 D7 -2.87562 0.00012 -0.00748 0.00646 -0.00101 -2.87663 D8 -0.00309 -0.00001 -0.00051 0.00067 0.00016 -0.00294 D9 3.14012 0.00003 -0.00075 0.00298 0.00222 -3.14085 D10 0.00276 0.00001 -0.00022 0.00063 0.00041 0.00318 D11 -3.12471 -0.00004 0.00032 -0.00196 -0.00163 -3.12635 D12 -3.14063 -0.00003 0.00007 -0.00193 -0.00187 3.14068 D13 0.01508 -0.00008 0.00061 -0.00453 -0.00392 0.01116 D14 -1.62946 0.00003 -0.00103 0.00526 0.00423 -1.62523 D15 2.49811 0.00005 -0.00219 0.00669 0.00451 2.50262 D16 0.47041 0.00000 -0.00209 0.00575 0.00366 0.47407 D17 1.51412 0.00008 -0.00134 0.00809 0.00675 1.52087 D18 -0.64149 0.00009 -0.00250 0.00953 0.00703 -0.63446 D19 -2.66920 0.00005 -0.00239 0.00858 0.00618 -2.66301 D20 0.00253 0.00000 0.00109 -0.00178 -0.00068 0.00185 D21 3.13694 0.00001 -0.00009 0.00059 0.00050 3.13744 D22 -0.00095 0.00001 -0.00123 0.00215 0.00092 -0.00002 D23 -3.13523 0.00000 -0.00002 -0.00026 -0.00028 -3.13551 D24 -0.00113 -0.00001 0.00083 -0.00159 -0.00077 -0.00190 D25 3.12579 0.00004 0.00026 0.00112 0.00138 3.12717 D26 -0.00623 -0.00003 -0.00357 0.00651 0.00294 -0.00329 D27 -3.12088 -0.00006 0.00250 -0.00555 -0.00303 -3.12391 D28 0.01290 -0.00002 0.00154 -0.00377 -0.00223 0.01067 D29 3.13889 0.00001 0.00143 -0.00292 -0.00149 3.13740 D30 0.95177 0.00013 -0.01047 0.00169 -0.00878 0.94299 D31 3.05973 -0.00004 -0.00744 -0.00358 -0.01102 3.04871 D32 -1.09883 -0.00026 -0.00919 -0.00188 -0.01107 -1.10990 D33 3.08680 0.00016 -0.00892 -0.00003 -0.00895 3.07785 D34 -1.08842 -0.00001 -0.00589 -0.00529 -0.01119 -1.09961 D35 1.03620 -0.00023 -0.00764 -0.00360 -0.01124 1.02496 D36 -1.11765 0.00018 -0.00901 0.00096 -0.00805 -1.12570 D37 0.99031 0.00001 -0.00598 -0.00431 -0.01029 0.98002 D38 3.11494 -0.00021 -0.00773 -0.00261 -0.01034 3.10459 D39 -1.09231 -0.00013 -0.00774 0.00049 -0.00725 -1.09955 D40 1.05770 -0.00030 -0.00558 -0.00593 -0.01151 1.04619 D41 3.11058 -0.00019 -0.00533 -0.00473 -0.01006 3.10053 D42 3.09036 0.00012 -0.00976 0.00463 -0.00513 3.08523 D43 -1.04282 -0.00005 -0.00760 -0.00179 -0.00939 -1.05221 D44 1.01006 0.00007 -0.00735 -0.00059 -0.00794 1.00212 D45 0.97116 -0.00005 -0.00932 0.00298 -0.00633 0.96482 D46 3.12116 -0.00022 -0.00716 -0.00343 -0.01059 3.11057 D47 -1.10914 -0.00010 -0.00691 -0.00223 -0.00915 -1.11828 D48 -0.00553 -0.00017 -0.01160 -0.00398 -0.01558 -0.02110 D49 -3.13689 -0.00025 -0.01395 -0.00169 -0.01564 3.13065 D50 2.07394 -0.00014 -0.01207 -0.00268 -0.01475 2.05919 D51 -1.05742 -0.00022 -0.01443 -0.00039 -0.01482 -1.07224 D52 -2.10462 -0.00002 -0.01188 -0.00311 -0.01499 -2.11961 D53 1.04720 -0.00009 -0.01424 -0.00082 -0.01506 1.03214 D54 1.03853 -0.00019 0.00249 -0.00854 -0.00606 1.03248 D55 3.13079 -0.00018 0.00275 -0.00874 -0.00599 3.12480 D56 -1.07038 -0.00012 0.00279 -0.00768 -0.00489 -1.07527 D57 -1.12437 0.00022 -0.00125 0.00067 -0.00058 -1.12495 D58 0.96788 0.00023 -0.00099 0.00047 -0.00051 0.96737 D59 3.04989 0.00028 -0.00095 0.00153 0.00059 3.05048 D60 3.11136 -0.00011 0.00012 -0.00445 -0.00433 3.10704 D61 -1.07957 -0.00010 0.00039 -0.00465 -0.00426 -1.08383 D62 1.00244 -0.00005 0.00042 -0.00358 -0.00316 0.99928 D63 2.34716 -0.00009 -0.00214 -0.00606 -0.00820 2.33896 D64 -0.82370 -0.00006 -0.00873 0.00701 -0.00172 -0.82543 D65 -1.75920 -0.00012 -0.00056 -0.01066 -0.01122 -1.77042 D66 1.35312 -0.00009 -0.00715 0.00241 -0.00474 1.34838 D67 0.29523 -0.00001 -0.00219 -0.00581 -0.00799 0.28723 D68 -2.87563 0.00002 -0.00878 0.00727 -0.00152 -2.87715 D69 -0.01349 0.00006 0.00121 -0.00073 0.00047 -0.01301 D70 -3.13827 0.00003 0.00132 -0.00164 -0.00032 -3.13860 D71 3.10699 0.00002 -0.00067 0.00177 0.00110 3.10808 D72 -0.01780 -0.00000 -0.00056 0.00086 0.00030 -0.01750 D73 2.86341 0.00003 -0.00206 0.00633 0.00427 2.86769 D74 -0.28100 0.00004 -0.00214 0.00647 0.00434 -0.27666 D75 -0.29588 0.00006 -0.00218 0.00729 0.00511 -0.29077 D76 2.84289 0.00006 -0.00226 0.00743 0.00517 2.84807 D77 3.12890 0.00000 -0.00021 0.00036 0.00015 3.12906 D78 -0.02783 -0.00001 -0.00042 -0.00031 -0.00073 -0.02856 D79 -0.00991 -0.00000 -0.00013 0.00022 0.00009 -0.00982 D80 3.11654 -0.00002 -0.00034 -0.00045 -0.00079 3.11574 D81 -3.13107 -0.00000 0.00020 -0.00014 0.00006 -3.13100 D82 0.00181 0.00001 0.00013 0.00041 0.00054 0.00235 D83 0.00778 0.00000 0.00013 -0.00000 0.00013 0.00790 D84 3.14065 0.00001 0.00006 0.00055 0.00060 3.14126 D85 0.00581 -0.00000 0.00007 -0.00040 -0.00034 0.00547 D86 3.13879 -0.00001 -0.00007 -0.00046 -0.00053 3.13826 D87 -3.12087 0.00001 0.00028 0.00027 0.00054 -3.12032 D88 0.01212 0.00001 0.00015 0.00020 0.00035 0.01247 D89 3.13947 -0.00000 -0.00004 0.00017 0.00013 3.13960 D90 0.00058 0.00000 0.00000 0.00036 0.00037 0.00095 D91 0.00649 0.00000 0.00009 0.00022 0.00031 0.00679 D92 -3.13241 0.00001 0.00013 0.00042 0.00055 -3.13186 D93 -3.14157 0.00000 0.00004 0.00005 0.00009 -3.14148 D94 0.00340 -0.00001 -0.00002 -0.00050 -0.00052 0.00288 D95 -0.00268 -0.00000 -0.00001 -0.00014 -0.00015 -0.00283 D96 -3.14089 -0.00001 -0.00006 -0.00070 -0.00076 3.14153 D97 -0.00158 -0.00000 -0.00006 -0.00004 -0.00010 -0.00168 D98 -3.13445 -0.00001 0.00001 -0.00058 -0.00057 -3.13502 D99 3.13663 0.00001 0.00000 0.00051 0.00051 3.13714 D100 0.00376 0.00000 0.00007 -0.00003 0.00004 0.00380 D101 -3.13250 -0.00002 -0.00071 0.00054 -0.00016 -3.13267 D102 0.01268 -0.00007 -0.00154 0.00002 -0.00153 0.01116 D103 -0.00047 0.00005 0.00149 -0.00160 -0.00011 -0.00058 D104 -3.13847 -0.00001 0.00066 -0.00213 -0.00147 -3.13994 D105 -0.00589 -0.00008 -0.00021 -0.00164 -0.00185 -0.00774 D106 3.13362 0.00004 0.00079 -0.00024 0.00054 3.13417 D107 -3.13763 -0.00016 -0.00247 0.00056 -0.00191 -3.13954 D108 0.00189 -0.00003 -0.00148 0.00196 0.00048 0.00237 D109 3.14046 -0.00002 -0.00047 0.00059 0.00012 3.14058 D110 -0.00125 -0.00002 -0.00054 0.00043 -0.00011 -0.00135 D111 -0.00474 0.00003 0.00037 0.00112 0.00149 -0.00325 D112 3.13674 0.00003 0.00030 0.00096 0.00126 3.13800 D113 -3.14014 -0.00002 -0.00061 0.00036 -0.00025 -3.14039 D114 0.00104 0.00001 -0.00003 -0.00004 -0.00007 0.00097 D115 0.00157 -0.00002 -0.00054 0.00051 -0.00003 0.00154 D116 -3.14044 0.00001 0.00004 0.00012 0.00016 -3.14028 D117 -0.00017 0.00003 0.00059 -0.00021 0.00038 0.00021 D118 3.14149 0.00006 0.00089 -0.00012 0.00077 -3.14092 D119 -3.14134 0.00000 0.00000 0.00018 0.00019 -3.14115 D120 0.00032 0.00003 0.00031 0.00028 0.00058 0.00091 D121 3.13797 0.00011 0.00141 0.00030 0.00172 3.13969 D122 -0.00159 -0.00001 0.00044 -0.00107 -0.00063 -0.00222 D123 -0.00369 0.00009 0.00112 0.00021 0.00133 -0.00236 D124 3.13993 -0.00003 0.00014 -0.00116 -0.00102 3.13892 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.090738 0.001800 NO RMS Displacement 0.021285 0.001200 NO Predicted change in Energy=-3.409121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.949999 8.038777 6.748249 2 9 0 -2.002801 10.793192 2.715581 3 9 0 2.441580 9.291993 -0.040981 4 8 0 1.100603 8.452259 4.497101 5 7 0 1.102140 11.286671 5.076581 6 7 0 2.095748 11.094202 5.985770 7 7 0 2.643772 12.763782 4.563004 8 7 0 -0.484339 7.378041 6.510379 9 7 0 3.748491 4.076058 11.952426 10 6 0 2.992522 11.999412 5.634940 11 6 0 1.450542 12.287006 4.242135 12 6 0 -0.109916 10.478564 5.101320 13 6 0 -0.048814 9.219430 4.178940 14 6 0 -1.353276 8.364850 4.398939 15 6 0 -1.415745 7.137771 3.466324 16 6 0 -1.462376 7.914107 5.836503 17 6 0 -2.159884 7.311967 8.098050 18 6 0 -0.850965 7.033604 7.800036 19 6 0 2.975016 4.575916 11.252277 20 6 0 0.135329 6.409551 8.698902 21 6 0 -0.083121 6.344381 10.085087 22 6 0 0.841084 5.743047 10.924987 23 6 0 2.017962 5.194669 10.391023 24 6 0 2.251882 5.259868 9.009489 25 6 0 1.318670 5.862210 8.178123 26 6 0 0.084262 9.639504 2.711008 27 6 0 1.212843 9.272988 1.970289 28 6 0 1.328245 9.666399 0.648402 29 6 0 0.366565 10.419912 -0.001808 30 6 0 -0.762823 10.793009 0.722047 31 6 0 -0.877653 10.401325 2.045069 32 1 0 3.922547 12.115430 6.170625 33 1 0 0.818235 12.636189 3.441163 34 1 0 0.914725 7.982869 5.333071 35 1 0 -2.208751 9.006460 4.183446 36 1 0 -2.703033 7.120728 9.009482 37 1 0 -0.975224 6.779244 10.517904 38 1 0 0.661144 5.702735 11.991769 39 1 0 3.158494 4.838013 8.594297 40 1 0 1.500764 5.904564 7.112735 41 1 0 1.989934 8.681916 2.432600 42 1 0 0.493773 10.706467 -1.037514 43 1 0 -1.550733 11.381811 0.270151 44 1 0 -0.951804 11.112822 4.827261 45 1 0 -0.242009 10.161345 6.134044 46 1 0 -0.556781 6.483951 3.624233 47 1 0 -2.324927 6.566687 3.664202 48 1 0 -1.431256 7.447315 2.420305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.974575 0.000000 3 F 8.759756 5.441025 0.000000 4 O 4.652528 4.276085 4.805992 0.000000 5 N 5.455559 3.931730 5.653520 2.893043 0.000000 6 N 5.947819 5.251938 6.299943 3.191600 1.360487 7 N 7.641416 5.374648 5.769825 4.579841 2.195962 8 N 2.563715 5.326300 7.425936 2.778358 4.455343 9 N 9.362498 12.787359 13.143660 9.041256 10.308897 10 C 7.227700 5.910235 6.312664 4.178077 2.096022 11 C 6.610055 4.060471 5.319524 3.859113 1.348464 12 C 4.090356 3.061659 5.861855 2.436463 1.456958 13 C 4.051194 2.904516 4.900516 1.418076 2.530601 14 C 2.859215 3.025297 5.913832 2.457397 3.876249 15 C 3.733200 3.777612 5.640994 3.020329 5.113320 16 C 1.749242 4.280344 7.189177 2.941508 4.304464 17 C 1.724673 6.412065 9.557081 4.989778 5.963921 18 C 2.553933 6.427512 8.799018 4.090303 5.414832 19 C 8.208744 11.675117 12.250045 8.010734 9.310269 20 C 3.997333 7.719329 9.487508 4.770696 6.151604 21 C 4.714283 8.819678 10.844344 6.088509 7.135560 22 C 6.089978 10.049179 11.636540 6.980322 8.062492 23 C 6.785234 10.316124 11.215802 6.796452 8.136001 24 C 6.316258 9.398579 9.909845 5.646100 7.287800 25 C 5.000352 8.073793 8.976526 4.506199 6.252298 26 C 5.297961 2.384712 3.640213 2.373316 3.056988 27 C 6.456116 3.634123 2.356981 2.659130 3.703543 28 C 7.626314 4.079064 1.361963 4.042084 4.720719 29 C 7.888769 3.624561 2.362079 4.964943 5.204074 30 C 6.977438 2.347706 3.619870 4.816897 4.762747 31 C 5.656514 1.367152 4.074251 3.704702 3.727397 32 H 8.011532 6.985370 6.982055 4.917608 3.136633 33 H 6.802397 3.446934 5.093547 4.324351 2.139250 34 H 4.116060 4.822979 5.738077 0.976588 3.319039 35 H 2.839731 2.321520 6.289109 3.370066 4.118136 36 H 2.452954 7.320554 10.634487 6.049976 6.877655 37 H 4.438069 8.834248 11.378862 6.584687 7.364804 38 H 6.781736 10.911325 12.682263 7.995189 8.899137 39 H 7.139081 9.831705 9.742686 5.838210 7.628113 40 H 4.949446 7.450410 7.970913 3.673202 5.768180 41 H 6.591009 4.525429 2.587427 2.259605 3.816225 42 H 8.921560 4.508450 2.605334 6.006801 6.171621 43 H 7.422910 2.555576 4.516935 5.786102 5.490771 44 H 4.139171 2.380326 6.207273 3.376386 2.076311 45 H 3.495105 3.896859 6.788840 2.720876 2.047271 46 H 4.231365 4.635319 5.505367 2.717178 5.284643 47 H 3.474063 4.343615 6.623840 3.997919 6.001487 48 H 4.624663 3.407161 4.945667 3.425391 5.311738 6 7 8 9 10 6 N 0.000000 7 N 2.260994 0.000000 8 N 4.554329 6.525607 0.000000 9 N 9.358786 11.458643 7.644332 0.000000 10 C 1.321624 1.361960 5.849104 10.161774 0.000000 11 C 2.208922 1.324413 5.743399 11.495600 2.097693 12 C 2.454835 3.618674 3.426205 10.139874 3.496119 13 C 3.373211 4.467656 3.002666 10.064834 4.370121 14 C 4.675806 5.945916 2.487373 10.073576 5.798595 15 C 5.859312 7.023844 3.192416 10.395064 6.911676 16 C 4.774466 6.480864 1.303086 8.904396 6.047847 17 C 6.072679 8.080467 2.309225 7.761200 7.388257 18 C 5.335085 7.451611 1.384293 6.866180 6.642235 19 C 8.425987 10.578149 6.504201 1.156863 9.309300 20 C 5.757628 7.985874 2.472164 5.393102 6.985554 21 C 6.641737 8.895958 3.742722 4.828405 7.825776 22 C 7.389513 9.644440 4.890676 3.505353 8.470855 23 C 7.363205 9.573344 5.107644 2.585343 8.359104 24 C 6.573181 8.731182 4.268385 3.507438 7.573479 25 C 5.725732 7.902954 2.886166 4.831121 6.850899 26 C 4.109293 4.443208 4.457885 11.392204 4.751475 27 C 4.496713 4.577704 5.204197 11.536058 4.902072 28 C 5.578099 5.162219 6.548650 12.840968 5.751377 29 C 6.268639 5.613992 7.237790 13.949395 6.415871 30 C 5.997410 5.499253 6.726391 13.841632 6.300360 31 C 4.985009 4.931697 5.406841 12.631941 5.515370 32 H 2.101017 2.154082 6.479114 9.904091 1.079521 33 H 3.238022 2.146484 6.226146 12.421909 3.153674 34 H 3.391345 5.141958 1.925941 8.192024 4.532216 35 H 5.112313 6.148862 3.322644 10.961507 6.173964 36 H 6.925289 8.955644 3.351766 7.717066 8.223651 37 H 6.970650 9.185459 4.081640 5.628371 8.175359 38 H 8.197440 10.439145 5.845033 3.489891 9.246228 39 H 6.861030 8.906968 4.905577 3.493666 7.750547 40 H 5.343818 7.406515 2.544524 5.640773 6.446424 41 H 4.295968 4.650566 4.944734 10.720706 4.718681 42 H 7.214096 6.341991 8.306973 14.943026 7.241346 43 H 6.785857 6.158921 7.490515 14.762498 7.057163 44 H 3.260377 3.965307 4.123106 11.062405 4.122631 45 H 2.521371 4.191488 2.819066 9.317101 3.753635 46 H 5.819551 7.110633 3.022330 9.679468 6.860087 47 H 6.740210 7.993735 3.485224 10.572809 7.853252 48 H 6.200974 7.032911 4.198828 11.360303 7.115144 11 12 13 14 15 11 C 0.000000 12 C 2.538443 0.000000 13 C 3.414979 1.562030 0.000000 14 C 4.823826 2.550897 1.574906 0.000000 15 C 5.944081 3.941992 2.590295 1.542528 0.000000 16 C 5.490842 2.991000 2.539595 1.510517 2.494518 17 C 7.256327 4.817686 4.842981 3.929708 4.694356 18 C 6.749358 4.438465 4.305069 3.686732 4.371600 19 C 10.532189 9.065998 8.985426 8.947535 9.298546 20 C 7.492465 5.436875 5.325353 4.952658 5.505997 21 C 8.473902 6.475348 6.568841 6.166675 6.798043 22 C 9.373119 7.566017 7.641094 7.367386 7.916451 23 C 9.403831 7.773569 7.685067 7.571022 7.969784 24 C 8.529389 6.934455 6.656241 6.625349 6.906858 25 C 7.535742 5.728726 5.397630 5.261629 5.595099 26 C 3.349677 2.540733 1.532643 2.557415 3.013169 27 C 3.781810 3.606447 2.544167 3.648016 3.702262 28 C 4.449433 4.749358 3.815858 4.790732 4.675909 29 C 4.761523 5.125661 4.369479 5.152447 5.096765 30 C 4.418374 4.438828 3.864720 4.445686 4.617155 31 C 3.715291 3.152151 2.576286 3.148675 3.600040 32 H 3.139955 4.481461 5.303332 6.711187 7.783809 33 H 1.078562 2.876270 3.601434 4.886424 5.934972 34 H 4.472453 2.707784 1.946667 2.482406 3.103228 35 H 4.914860 2.722993 2.170415 1.090843 2.152933 36 H 8.165183 5.768280 5.897760 4.962539 5.690695 37 H 8.695117 6.616125 6.855306 6.332362 7.074418 38 H 10.199637 8.419107 8.597179 8.294324 8.891345 39 H 8.794652 7.395891 6.998501 7.098991 7.246286 40 H 6.998459 5.249910 4.690062 4.643624 4.829404 41 H 4.069648 3.841795 2.737722 3.891539 3.879642 42 H 5.593586 6.172654 5.451336 6.200788 6.055278 43 H 5.060009 5.121719 4.712779 5.117415 5.314661 44 H 2.737215 1.089113 2.195597 2.809981 4.227106 45 H 3.310964 1.088391 2.178752 2.733661 4.199570 46 H 6.171434 4.282337 2.837001 2.184571 1.090979 47 H 6.878242 4.719572 3.533085 2.171942 1.091743 48 H 5.920003 4.257024 2.853828 2.182416 1.090969 16 17 18 19 20 16 C 0.000000 17 C 2.442066 0.000000 18 C 2.237090 1.370973 0.000000 19 C 7.756583 6.618332 5.709320 0.000000 20 C 3.606893 2.538381 1.473152 4.236244 0.000000 21 C 4.734644 3.032736 2.507205 3.720484 1.404806 22 C 5.992671 4.411224 3.780726 2.454175 2.428533 23 C 6.344427 5.214890 4.280846 1.428483 2.807761 24 C 5.559545 4.950304 3.773139 2.453734 2.428587 25 C 4.174648 3.769422 2.494480 3.721351 1.403955 26 C 3.890733 6.282822 5.793408 10.341647 6.803681 27 C 4.893972 7.264320 6.577240 10.550973 7.391518 28 C 6.146095 8.556147 7.926313 11.877165 8.765880 29 C 6.611351 9.036038 8.591754 12.946457 9.583257 30 C 5.910593 8.274953 8.014912 12.787080 9.146124 31 C 4.571994 6.915695 6.667976 11.556432 7.825208 32 H 6.838139 7.986501 7.160053 9.141404 7.300155 33 H 5.765145 7.674837 7.292116 11.429488 8.178092 34 H 2.430799 4.189086 3.178786 7.133661 3.796262 35 H 2.117287 4.265890 4.337679 9.821890 5.712091 36 H 3.498068 1.078097 2.213709 6.614109 2.942538 37 H 4.841564 2.746435 2.732572 4.582396 2.163046 38 H 6.876540 5.070392 4.650625 2.677792 3.408672 39 H 6.198405 5.886582 4.639745 2.677166 3.408842 40 H 3.800952 4.043758 2.697729 4.590701 2.152987 41 H 4.908619 7.155074 6.292616 9.778360 6.918797 42 H 7.673063 10.100646 9.664394 13.956331 10.648462 43 H 6.558739 8.843682 8.723288 13.689767 9.930258 44 H 3.392791 5.157909 5.048523 9.971554 6.188071 45 H 2.574472 3.956580 3.595709 8.230588 4.560355 46 H 2.785604 4.823960 4.222083 8.619817 5.122188 47 H 2.697856 4.499077 4.415393 9.467389 5.605868 48 H 3.448082 5.725907 5.426730 10.279294 6.553771 21 22 23 24 25 21 C 0.000000 22 C 1.386070 0.000000 23 C 2.414536 1.403880 0.000000 24 C 2.790219 2.427539 1.402714 0.000000 25 C 2.415371 2.790618 2.414859 1.387397 0.000000 26 C 8.078546 9.122752 9.081761 7.971866 6.758777 27 C 8.723888 9.632513 9.390935 8.169153 7.083912 28 C 10.103405 11.010823 10.742008 9.496231 8.436152 29 C 10.888418 11.895087 11.749094 10.553860 9.412249 30 C 10.388398 11.496722 11.513612 10.410849 9.178152 31 C 9.040574 10.173817 10.254209 9.204983 7.939884 32 H 8.041977 8.526819 8.326832 7.605853 7.064913 33 H 9.194619 10.174652 10.252615 9.352631 8.281064 34 H 5.124647 6.024263 5.879972 4.766421 3.571371 35 H 6.814275 8.087010 8.421928 7.564713 6.187605 36 H 2.936594 4.257691 5.282628 5.292824 4.295244 37 H 1.082721 2.130352 3.389121 3.872729 3.402569 38 H 2.145011 1.082602 2.159045 3.408896 3.873198 39 H 3.872940 3.409045 2.157832 1.082724 2.146423 40 H 3.396618 3.872277 3.393909 2.139506 1.081668 41 H 8.265724 9.059660 8.688969 7.418524 6.435245 42 H 11.961307 12.955986 12.779457 11.562813 10.443910 43 H 11.129357 12.289914 12.387428 11.327582 10.061586 44 H 7.151041 8.320529 8.648671 7.874752 6.629650 45 H 5.495927 6.606632 6.920781 6.205816 5.009645 46 H 6.479697 7.470205 7.353978 6.195800 4.964050 47 H 6.804623 7.963731 8.123622 7.157307 5.843592 48 H 7.860205 8.966475 8.972394 7.859247 6.574733 26 27 28 29 30 26 C 0.000000 27 C 1.398818 0.000000 28 C 2.408850 1.384007 0.000000 29 C 2.836918 2.433267 1.383974 0.000000 30 C 2.450325 2.787800 2.376392 1.392367 0.000000 31 C 1.396111 2.376743 2.712338 2.395440 1.384554 32 H 5.729885 5.750199 6.574428 7.322480 7.306742 33 H 3.170484 3.691925 4.108441 4.119459 3.645634 34 H 3.210813 3.614081 4.995137 5.890721 5.654431 35 H 2.797629 4.083676 5.044046 5.113361 4.154967 36 H 7.333760 8.337659 9.624932 10.075238 9.269932 37 H 8.381601 9.168867 10.537965 11.212458 10.588401 38 H 10.097696 10.652752 12.034435 12.891254 12.447698 39 H 8.192576 8.205610 9.476305 10.622875 10.621253 40 H 5.944027 6.154179 7.481227 8.502441 8.358326 41 H 2.150830 1.080263 2.142522 3.403278 3.867865 42 H 3.918867 3.408636 2.149511 1.082119 2.163926 43 H 3.415645 3.869749 3.372570 2.162231 1.082451 44 H 2.778962 4.029016 4.975302 5.053526 4.121986 45 H 3.477923 4.499181 5.727385 6.171378 5.473569 46 H 3.347003 3.694026 4.747301 5.430703 5.199338 47 H 4.019325 4.765419 5.661177 5.960797 5.381286 48 H 2.680857 3.244512 3.959649 4.234989 3.811109 31 32 33 34 35 31 C 0.000000 32 H 6.557460 0.000000 33 H 3.133645 4.166281 0.000000 34 H 4.457859 5.179435 5.024143 0.000000 35 H 2.879258 7.155933 4.784199 3.482166 0.000000 36 H 7.911851 8.769519 8.592195 5.229480 5.204894 37 H 9.215092 8.447596 9.359517 5.648284 6.826964 38 H 11.107722 9.254465 11.009556 7.042838 8.951022 39 H 9.493856 7.708356 9.635515 5.055711 8.101782 40 H 7.180457 6.732567 7.698120 2.798213 5.653582 41 H 3.365947 5.431099 4.245746 3.171352 4.560674 42 H 3.387659 8.105488 4.887500 6.941148 6.119810 43 H 2.136522 8.081496 4.152203 6.577572 4.624842 44 H 2.872685 5.154526 2.715686 3.679182 2.535976 45 H 4.145039 4.600359 3.807962 2.593328 3.001111 46 H 4.235863 7.632957 6.306680 2.707805 3.066721 47 H 4.406885 8.723624 6.838718 3.909736 2.497119 48 H 3.028771 8.032397 5.746893 3.778181 2.478729 36 37 38 39 40 36 H 0.000000 37 H 2.318895 0.000000 38 H 4.714067 2.451296 0.000000 39 H 6.304020 4.955428 4.304337 0.000000 40 H 4.769551 4.300088 4.954863 2.465892 0.000000 41 H 8.229012 8.819550 10.100441 7.355789 5.464122 42 H 11.136392 12.292628 13.958064 11.589273 9.513088 43 H 9.790840 11.248613 13.211383 11.588335 9.280777 44 H 6.041076 7.152893 9.121449 8.393947 6.193903 45 H 4.854909 5.585199 7.416727 6.778947 4.702689 46 H 5.832049 6.912669 8.491719 6.419806 4.091311 47 H 5.387203 6.988570 8.888836 7.573774 5.192947 48 H 6.718730 8.137898 9.951613 8.123572 5.744190 41 42 43 44 45 41 H 0.000000 42 H 4.287073 0.000000 43 H 4.949944 2.519142 0.000000 44 H 4.505278 6.053957 4.604164 0.000000 45 H 4.568476 7.229784 6.130868 1.765446 0.000000 46 H 3.568865 6.376926 6.018874 4.798934 4.463346 47 H 4.960752 6.869422 5.941749 4.889327 4.833243 48 H 3.637160 5.126823 4.485276 4.411264 4.751013 46 47 48 46 H 0.000000 47 H 1.770532 0.000000 48 H 1.772631 1.766757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2249971 0.0709543 0.0650422 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 3102.0089093514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-96222.chk" B after Tr= 0.003781 0.002396 -0.003536 Rot= 1.000000 -0.000143 0.000046 -0.000060 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2469 1413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2801 374. Error on total polarization charges = 0.02214 SCF Done: E(RB3LYP) = -1795.82691322 A.U. after 12 cycles NFock= 12 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 0.000188915 -0.000301135 -0.000046493 2 9 0.000036397 0.000093900 0.000021154 3 9 -0.000103767 0.000044923 0.000052780 4 8 0.000115483 0.000324479 -0.000673937 5 7 -0.000548204 -0.000369210 -0.000285425 6 7 0.000048458 0.000571619 -0.000452153 7 7 -0.000174362 -0.000333773 0.000385382 8 7 -0.000206776 -0.000445767 0.000214703 9 7 0.000022385 -0.000052716 -0.000113314 10 6 0.000970441 0.000057566 0.000381764 11 6 -0.000324559 0.000039351 -0.000151425 12 6 0.000009451 0.000253470 0.000068687 13 6 0.000360540 -0.000312675 0.000208039 14 6 0.000056181 -0.000124216 0.000057242 15 6 -0.000064092 0.000035016 -0.000026623 16 6 -0.000282485 0.000425033 0.000037052 17 6 0.000055890 0.000087897 0.000233241 18 6 -0.000143039 0.000039940 0.000072980 19 6 -0.000128560 0.000143532 0.000165665 20 6 -0.000053395 0.000014032 -0.000003114 21 6 0.000001150 -0.000035811 0.000152487 22 6 -0.000182638 0.000084809 0.000053326 23 6 0.000129954 -0.000080913 -0.000170702 24 6 -0.000015442 0.000029213 -0.000107380 25 6 0.000173452 -0.000042168 -0.000030674 26 6 0.000185184 0.000078419 0.000063909 27 6 -0.000013793 0.000009375 0.000054143 28 6 0.000146146 -0.000062818 -0.000165666 29 6 -0.000071050 0.000045106 0.000069287 30 6 -0.000001273 0.000011805 0.000011111 31 6 0.000064865 0.000053977 -0.000124258 32 1 0.000066703 0.000020552 0.000051547 33 1 -0.000101582 -0.000128773 -0.000022482 34 1 -0.000191563 -0.000042494 0.000026695 35 1 0.000030447 -0.000175224 0.000015730 36 1 -0.000013041 0.000018125 0.000024890 37 1 0.000016939 -0.000038491 0.000043533 38 1 -0.000048074 0.000014419 0.000021694 39 1 0.000025255 -0.000012465 -0.000052552 40 1 0.000043540 -0.000035015 0.000012104 41 1 -0.000033501 -0.000006752 0.000026735 42 1 0.000009731 -0.000006768 -0.000009244 43 1 -0.000004576 -0.000002806 -0.000003262 44 1 0.000011445 -0.000021753 -0.000012231 45 1 -0.000105470 0.000078096 -0.000038055 46 1 0.000019357 0.000036412 0.000025530 47 1 0.000029538 0.000029207 -0.000004883 48 1 -0.000006602 -0.000008530 -0.000057537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970441 RMS 0.000183237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724132 RMS 0.000158452 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= -5.75D-06 DEPred=-3.41D-05 R= 1.69D-01 Trust test= 1.69D-01 RLast= 6.29D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00259 0.00529 0.00662 0.00762 Eigenvalues --- 0.00941 0.01094 0.01243 0.01455 0.01558 Eigenvalues --- 0.01656 0.01687 0.01761 0.01870 0.01921 Eigenvalues --- 0.02034 0.02056 0.02095 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02199 0.02203 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02337 0.02435 Eigenvalues --- 0.02466 0.02526 0.02811 0.04217 0.04370 Eigenvalues --- 0.04937 0.05328 0.05415 0.05428 0.05583 Eigenvalues --- 0.05930 0.06836 0.07841 0.09703 0.12824 Eigenvalues --- 0.15455 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.16258 0.17192 Eigenvalues --- 0.18150 0.19046 0.20626 0.21906 0.21987 Eigenvalues --- 0.22363 0.22756 0.22974 0.23564 0.23581 Eigenvalues --- 0.23761 0.24109 0.24559 0.24925 0.24988 Eigenvalues --- 0.24999 0.25000 0.25000 0.25202 0.25476 Eigenvalues --- 0.26445 0.26902 0.28314 0.28920 0.29270 Eigenvalues --- 0.29509 0.31985 0.32684 0.34350 0.34587 Eigenvalues --- 0.34711 0.34748 0.34904 0.34953 0.35331 Eigenvalues --- 0.35578 0.35645 0.35664 0.35673 0.35721 Eigenvalues --- 0.35773 0.35934 0.36083 0.36201 0.36263 Eigenvalues --- 0.36787 0.37521 0.40745 0.41461 0.42165 Eigenvalues --- 0.42395 0.42731 0.43242 0.45155 0.45205 Eigenvalues --- 0.46247 0.46384 0.46428 0.46782 0.46975 Eigenvalues --- 0.47794 0.48056 0.48205 0.49213 0.50501 Eigenvalues --- 0.51103 0.51576 0.53141 0.53944 0.58599 Eigenvalues --- 0.62483 0.64230 1.29942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.15138486D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64454 0.54914 -0.07826 -0.03838 -0.07085 RFO-DIIS coefs: -0.00619 Iteration 1 RMS(Cart)= 0.01275782 RMS(Int)= 0.00003200 Iteration 2 RMS(Cart)= 0.00005622 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30559 -0.00002 -0.00007 -0.00012 -0.00019 3.30540 R2 3.25916 -0.00001 -0.00014 0.00015 0.00001 3.25917 R3 2.58354 0.00001 -0.00015 0.00019 0.00005 2.58359 R4 2.57374 -0.00012 0.00048 -0.00059 -0.00011 2.57363 R5 2.67978 -0.00036 0.00040 -0.00082 -0.00042 2.67935 R6 1.84548 0.00008 0.00043 -0.00047 -0.00004 1.84544 R7 2.57095 0.00034 -0.00003 0.00033 0.00030 2.57125 R8 2.54823 -0.00023 -0.00023 0.00005 -0.00018 2.54804 R9 2.75325 -0.00013 0.00045 -0.00069 -0.00024 2.75301 R10 2.49751 0.00007 -0.00003 0.00012 0.00009 2.49760 R11 2.57373 -0.00003 0.00011 -0.00021 -0.00010 2.57363 R12 2.50278 0.00041 0.00021 0.00007 0.00029 2.50306 R13 2.46248 0.00023 0.00017 -0.00003 0.00014 2.46262 R14 2.61593 0.00017 0.00015 -0.00007 0.00009 2.61602 R15 2.18615 -0.00003 0.00013 -0.00020 -0.00007 2.18608 R16 2.04000 0.00008 -0.00003 0.00016 0.00013 2.04012 R17 2.03819 0.00004 -0.00009 0.00016 0.00008 2.03826 R18 2.95181 0.00009 0.00016 -0.00009 0.00006 2.95187 R19 2.05813 -0.00002 -0.00009 0.00010 0.00001 2.05814 R20 2.05676 -0.00005 -0.00019 0.00021 0.00002 2.05678 R21 2.97614 0.00058 0.00102 -0.00065 0.00037 2.97651 R22 2.89628 0.00009 -0.00012 0.00024 0.00012 2.89640 R23 2.91496 -0.00003 0.00004 -0.00011 -0.00007 2.91489 R24 2.85446 0.00057 0.00056 -0.00002 0.00053 2.85500 R25 2.06139 -0.00013 -0.00024 0.00022 -0.00002 2.06137 R26 2.06165 -0.00000 0.00001 -0.00001 -0.00000 2.06165 R27 2.06310 -0.00004 -0.00006 0.00004 -0.00002 2.06308 R28 2.06163 0.00005 0.00000 0.00007 0.00007 2.06171 R29 2.59076 -0.00014 -0.00013 0.00008 -0.00005 2.59072 R30 2.03731 0.00002 0.00001 0.00001 0.00002 2.03733 R31 2.78385 -0.00003 0.00001 -0.00005 -0.00004 2.78382 R32 2.69944 -0.00008 -0.00022 0.00025 0.00002 2.69947 R33 2.65470 0.00012 0.00017 -0.00013 0.00003 2.65473 R34 2.65309 0.00017 0.00022 -0.00017 0.00005 2.65314 R35 2.61929 -0.00017 -0.00002 -0.00013 -0.00015 2.61915 R36 2.04605 -0.00001 -0.00006 0.00007 0.00001 2.04605 R37 2.65295 0.00017 0.00016 -0.00009 0.00007 2.65302 R38 2.04582 0.00003 -0.00003 0.00007 0.00004 2.04586 R39 2.65074 0.00007 0.00014 -0.00015 -0.00001 2.65074 R40 2.62180 -0.00014 -0.00005 -0.00004 -0.00009 2.62171 R41 2.04605 0.00005 -0.00001 0.00007 0.00006 2.04611 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04405 R43 2.64338 -0.00002 -0.00002 0.00000 -0.00001 2.64337 R44 2.63827 0.00007 0.00003 0.00004 0.00007 2.63834 R45 2.61539 0.00009 -0.00007 0.00015 0.00008 2.61548 R46 2.04140 -0.00001 0.00004 -0.00007 -0.00004 2.04137 R47 2.61533 0.00002 -0.00001 -0.00002 -0.00003 2.61530 R48 2.63119 -0.00005 -0.00007 0.00010 0.00002 2.63122 R49 2.04491 0.00001 0.00002 -0.00003 -0.00001 2.04490 R50 2.61643 -0.00004 0.00004 -0.00010 -0.00007 2.61636 R51 2.04554 0.00000 -0.00003 0.00005 0.00002 2.04555 A1 1.55909 0.00034 0.00028 0.00020 0.00047 1.55956 A2 1.87319 -0.00029 -0.00048 -0.00042 -0.00089 1.87230 A3 1.90688 -0.00030 0.00026 -0.00092 -0.00066 1.90622 A4 2.11502 0.00049 -0.00003 0.00105 0.00102 2.11604 A5 2.26128 -0.00019 -0.00023 -0.00014 -0.00037 2.26091 A6 1.79391 0.00063 -0.00033 0.00164 0.00131 1.79522 A7 1.79194 0.00050 -0.00034 0.00143 0.00109 1.79303 A8 1.96640 0.00018 0.00023 0.00003 0.00026 1.96665 A9 2.00377 -0.00072 0.00037 -0.00189 -0.00152 2.00225 A10 2.12523 0.00036 -0.00020 0.00096 0.00076 2.12599 A11 2.15417 0.00036 -0.00017 0.00092 0.00076 2.15493 A12 1.92827 -0.00011 0.00005 -0.00027 -0.00022 1.92805 A13 2.15106 -0.00010 -0.00010 -0.00005 -0.00016 2.15091 A14 2.20378 0.00021 0.00005 0.00034 0.00039 2.20417 A15 1.98726 -0.00021 0.00001 -0.00033 -0.00032 1.98694 A16 1.89208 -0.00000 -0.00012 -0.00060 -0.00072 1.89136 A17 1.85327 0.00016 0.00005 0.00092 0.00097 1.85424 A18 1.92952 0.00001 0.00029 -0.00086 -0.00056 1.92896 A19 1.90721 0.00012 -0.00003 0.00075 0.00072 1.90794 A20 1.89092 -0.00006 -0.00023 0.00021 -0.00002 1.89090 A21 1.91273 0.00027 0.00012 0.00062 0.00074 1.91347 A22 1.92459 0.00005 0.00105 -0.00058 0.00047 1.92506 A23 1.86794 -0.00024 -0.00096 0.00037 -0.00059 1.86735 A24 1.89918 -0.00005 0.00020 0.00013 0.00033 1.89951 A25 1.92626 -0.00027 -0.00057 -0.00025 -0.00082 1.92544 A26 1.93311 0.00024 0.00015 -0.00028 -0.00013 1.93298 A27 1.96140 -0.00033 0.00018 -0.00044 -0.00027 1.96113 A28 1.93338 0.00066 0.00176 0.00011 0.00187 1.93525 A29 1.87843 -0.00008 -0.00039 -0.00030 -0.00068 1.87775 A30 1.91251 -0.00011 0.00029 -0.00019 0.00010 1.91261 A31 1.89304 0.00012 -0.00073 0.00019 -0.00054 1.89250 A32 1.88271 -0.00027 -0.00125 0.00069 -0.00057 1.88214 A33 1.93622 -0.00008 0.00026 -0.00055 -0.00030 1.93592 A34 1.91799 -0.00000 -0.00026 0.00036 0.00010 1.91809 A35 1.93324 0.00005 0.00001 0.00011 0.00011 1.93335 A36 1.89226 0.00003 -0.00003 0.00008 0.00006 1.89231 A37 1.89654 0.00001 0.00016 -0.00021 -0.00006 1.89648 A38 1.88637 -0.00001 -0.00014 0.00023 0.00009 1.88646 A39 1.98021 -0.00040 -0.00038 -0.00009 -0.00047 1.97974 A40 2.13673 -0.00020 -0.00038 0.00041 0.00002 2.13676 A41 2.16604 0.00060 0.00072 -0.00036 0.00036 2.16640 A42 1.93139 -0.00018 -0.00005 -0.00029 -0.00035 1.93104 A43 2.10087 0.00008 -0.00001 0.00009 0.00008 2.10096 A44 2.25075 0.00010 0.00007 0.00015 0.00022 2.25097 A45 1.98761 0.00007 -0.00008 0.00019 0.00011 1.98772 A46 2.09040 -0.00002 0.00014 -0.00019 -0.00005 2.09035 A47 2.20506 -0.00005 -0.00006 0.00001 -0.00005 2.20501 A48 2.11486 -0.00005 -0.00013 0.00008 -0.00005 2.11481 A49 2.09801 -0.00001 0.00002 0.00001 0.00002 2.09803 A50 2.07031 0.00006 0.00012 -0.00009 0.00003 2.07034 A51 2.11107 -0.00003 -0.00006 0.00005 -0.00001 2.11106 A52 2.09895 0.00007 0.00012 0.00002 0.00014 2.09909 A53 2.07306 -0.00004 -0.00005 -0.00007 -0.00013 2.07293 A54 2.09204 -0.00005 -0.00018 0.00018 0.00000 2.09204 A55 2.09720 -0.00002 -0.00016 0.00014 -0.00002 2.09718 A56 2.09391 0.00007 0.00035 -0.00032 0.00002 2.09393 A57 2.09616 -0.00010 -0.00015 0.00007 -0.00008 2.09608 A58 2.09696 -0.00001 -0.00021 0.00029 0.00008 2.09704 A59 2.09007 0.00010 0.00036 -0.00036 -0.00000 2.09007 A60 2.09231 -0.00006 -0.00027 0.00029 0.00002 2.09233 A61 2.09348 0.00007 0.00033 -0.00033 0.00000 2.09348 A62 2.09740 -0.00001 -0.00006 0.00004 -0.00003 2.09737 A63 2.11055 -0.00003 0.00003 -0.00008 -0.00004 2.11050 A64 2.08516 0.00007 0.00019 -0.00007 0.00012 2.08528 A65 2.08745 -0.00004 -0.00022 0.00015 -0.00008 2.08737 A66 2.10066 -0.00004 -0.00030 0.00042 0.00011 2.10077 A67 2.14909 0.00010 0.00040 -0.00050 -0.00010 2.14899 A68 2.03340 -0.00005 -0.00010 0.00008 -0.00002 2.03338 A69 2.09273 0.00001 0.00004 -0.00009 -0.00005 2.09269 A70 2.09108 -0.00005 0.00009 -0.00022 -0.00013 2.09095 A71 2.09937 0.00003 -0.00014 0.00031 0.00018 2.09955 A72 2.06402 0.00003 -0.00015 0.00020 0.00005 2.06407 A73 2.07132 -0.00000 0.00008 -0.00016 -0.00008 2.07124 A74 2.14784 -0.00003 0.00007 -0.00004 0.00003 2.14787 A75 2.05474 0.00003 -0.00008 0.00010 0.00002 2.05476 A76 2.10849 -0.00003 0.00023 -0.00030 -0.00007 2.10842 A77 2.11995 0.00000 -0.00014 0.00020 0.00005 2.12001 A78 2.08087 -0.00001 0.00003 -0.00008 -0.00005 2.08082 A79 2.11664 0.00000 -0.00018 0.00025 0.00007 2.11671 A80 2.08568 0.00001 0.00015 -0.00017 -0.00003 2.08566 A81 2.08231 -0.00001 0.00008 -0.00017 -0.00009 2.08222 A82 2.04409 -0.00004 -0.00012 0.00014 0.00003 2.04411 A83 2.15678 0.00005 0.00004 0.00003 0.00007 2.15685 A84 3.13876 0.00024 0.00203 0.00261 0.00464 3.14340 A85 3.14089 0.00008 -0.00039 0.00364 0.00325 3.14414 D1 -0.00342 0.00015 0.00020 0.00473 0.00494 0.00152 D2 3.11760 0.00004 -0.00202 0.00272 0.00070 3.11830 D3 0.00912 -0.00011 0.00021 -0.00433 -0.00411 0.00501 D4 -3.11400 -0.00005 0.00002 -0.00209 -0.00206 -3.11606 D5 1.31754 0.00020 0.00320 -0.00164 0.00156 1.31910 D6 -0.77269 0.00006 0.00222 -0.00183 0.00039 -0.77229 D7 -2.87663 -0.00011 0.00202 -0.00138 0.00064 -2.87599 D8 -0.00294 -0.00003 -0.00000 -0.00080 -0.00080 -0.00373 D9 -3.14085 -0.00002 -0.00027 0.00042 0.00015 -3.14069 D10 0.00318 -0.00000 -0.00019 0.00045 0.00025 0.00343 D11 -3.12635 -0.00002 0.00062 -0.00097 -0.00035 -3.12670 D12 3.14068 -0.00002 0.00010 -0.00090 -0.00080 3.13989 D13 0.01116 -0.00003 0.00092 -0.00232 -0.00140 0.00976 D14 -1.62523 -0.00010 -0.00009 -0.00002 -0.00011 -1.62534 D15 2.50262 0.00004 -0.00039 0.00177 0.00138 2.50400 D16 0.47407 0.00003 -0.00008 0.00134 0.00126 0.47533 D17 1.52087 -0.00008 -0.00042 0.00147 0.00105 1.52192 D18 -0.63446 0.00006 -0.00072 0.00325 0.00254 -0.63192 D19 -2.66301 0.00005 -0.00041 0.00283 0.00242 -2.66060 D20 0.00185 0.00005 0.00020 0.00091 0.00111 0.00296 D21 3.13744 -0.00001 -0.00006 -0.00013 -0.00019 3.13725 D22 -0.00002 -0.00005 -0.00031 -0.00066 -0.00097 -0.00099 D23 -3.13551 0.00002 -0.00005 0.00041 0.00035 -3.13515 D24 -0.00190 0.00003 0.00029 0.00010 0.00039 -0.00151 D25 3.12717 0.00004 -0.00056 0.00157 0.00101 3.12819 D26 -0.00329 -0.00014 -0.00056 -0.00378 -0.00434 -0.00763 D27 -3.12391 -0.00002 0.00173 -0.00175 -0.00002 -3.12393 D28 0.01067 0.00005 0.00074 0.00035 0.00109 0.01175 D29 3.13740 0.00005 0.00030 0.00142 0.00172 3.13912 D30 0.94299 -0.00001 0.00132 0.00698 0.00830 0.95128 D31 3.04871 0.00018 0.00280 0.00672 0.00952 3.05823 D32 -1.10990 0.00028 0.00276 0.00630 0.00906 -1.10084 D33 3.07785 -0.00016 0.00139 0.00530 0.00669 3.08454 D34 -1.09961 0.00003 0.00287 0.00504 0.00792 -1.09169 D35 1.02496 0.00013 0.00284 0.00462 0.00745 1.03242 D36 -1.12570 -0.00016 0.00127 0.00551 0.00678 -1.11893 D37 0.98002 0.00004 0.00275 0.00525 0.00800 0.98802 D38 3.10459 0.00013 0.00271 0.00483 0.00754 3.11213 D39 -1.09955 0.00016 0.00461 0.00064 0.00525 -1.09431 D40 1.04619 0.00026 0.00642 0.00015 0.00657 1.05276 D41 3.10053 0.00026 0.00566 0.00086 0.00652 3.10704 D42 3.08523 -0.00017 0.00370 0.00015 0.00385 3.08907 D43 -1.05221 -0.00006 0.00550 -0.00034 0.00516 -1.04705 D44 1.00212 -0.00007 0.00475 0.00037 0.00511 1.00723 D45 0.96482 0.00005 0.00418 0.00055 0.00473 0.96956 D46 3.11057 0.00015 0.00598 0.00007 0.00605 3.11662 D47 -1.11828 0.00015 0.00522 0.00078 0.00600 -1.11228 D48 -0.02110 0.00009 0.00765 -0.00205 0.00560 -0.01551 D49 3.13065 0.00013 0.00840 -0.00252 0.00588 3.13653 D50 2.05919 0.00012 0.00690 -0.00122 0.00568 2.06487 D51 -1.07224 0.00016 0.00765 -0.00169 0.00596 -1.06628 D52 -2.11961 0.00004 0.00688 -0.00142 0.00547 -2.11415 D53 1.03214 0.00008 0.00763 -0.00188 0.00575 1.03788 D54 1.03248 0.00025 0.00211 -0.00128 0.00082 1.03330 D55 3.12480 0.00024 0.00207 -0.00130 0.00077 3.12557 D56 -1.07527 0.00025 0.00174 -0.00072 0.00102 -1.07425 D57 -1.12495 -0.00028 -0.00050 -0.00097 -0.00147 -1.12643 D58 0.96737 -0.00029 -0.00054 -0.00099 -0.00153 0.96584 D59 3.05048 -0.00028 -0.00088 -0.00040 -0.00128 3.04920 D60 3.10704 0.00003 0.00126 -0.00180 -0.00054 3.10650 D61 -1.08383 0.00002 0.00122 -0.00181 -0.00059 -1.08442 D62 0.99928 0.00003 0.00089 -0.00123 -0.00034 0.99894 D63 2.33896 0.00008 0.00174 -0.00431 -0.00256 2.33639 D64 -0.82543 -0.00005 -0.00074 -0.00653 -0.00727 -0.83270 D65 -1.77042 0.00003 0.00340 -0.00493 -0.00153 -1.77195 D66 1.34838 -0.00009 0.00091 -0.00715 -0.00624 1.34214 D67 0.28723 -0.00003 0.00197 -0.00442 -0.00245 0.28479 D68 -2.87715 -0.00016 -0.00051 -0.00664 -0.00715 -2.88430 D69 -0.01301 0.00006 -0.00057 0.00323 0.00267 -0.01035 D70 -3.13860 0.00006 -0.00010 0.00208 0.00198 -3.13661 D71 3.10808 -0.00001 -0.00036 0.00074 0.00039 3.10847 D72 -0.01750 -0.00001 0.00011 -0.00041 -0.00030 -0.01780 D73 2.86769 0.00005 -0.00048 0.00317 0.00268 2.87037 D74 -0.27666 0.00005 -0.00053 0.00328 0.00275 -0.27391 D75 -0.29077 0.00005 -0.00098 0.00438 0.00340 -0.28737 D76 2.84807 0.00005 -0.00102 0.00449 0.00347 2.85154 D77 3.12906 0.00000 0.00004 0.00009 0.00013 3.12919 D78 -0.02856 0.00001 0.00029 -0.00003 0.00025 -0.02831 D79 -0.00982 0.00000 0.00008 -0.00003 0.00006 -0.00976 D80 3.11574 0.00001 0.00033 -0.00014 0.00018 3.11593 D81 -3.13100 -0.00001 -0.00007 -0.00011 -0.00018 -3.13118 D82 0.00235 -0.00001 -0.00023 0.00010 -0.00013 0.00222 D83 0.00790 -0.00001 -0.00011 -0.00000 -0.00011 0.00779 D84 3.14126 -0.00001 -0.00027 0.00021 -0.00006 3.14119 D85 0.00547 0.00000 0.00003 0.00003 0.00006 0.00553 D86 3.13826 0.00001 0.00010 -0.00004 0.00006 3.13833 D87 -3.12032 -0.00001 -0.00022 0.00015 -0.00007 -3.12039 D88 0.01247 -0.00000 -0.00014 0.00008 -0.00006 0.01241 D89 3.13960 -0.00000 -0.00008 0.00004 -0.00004 3.13956 D90 0.00095 -0.00001 -0.00011 -0.00002 -0.00013 0.00082 D91 0.00679 -0.00000 -0.00015 0.00010 -0.00005 0.00675 D92 -3.13186 -0.00001 -0.00018 0.00005 -0.00013 -3.13199 D93 -3.14148 -0.00000 0.00005 -0.00006 -0.00001 -3.14149 D94 0.00288 0.00000 0.00020 -0.00022 -0.00002 0.00286 D95 -0.00283 0.00000 0.00009 -0.00001 0.00008 -0.00275 D96 3.14153 0.00001 0.00024 -0.00017 0.00006 -3.14159 D97 -0.00168 0.00000 0.00003 0.00002 0.00004 -0.00163 D98 -3.13502 0.00000 0.00019 -0.00019 -0.00000 -3.13502 D99 3.13714 -0.00000 -0.00012 0.00018 0.00006 3.13720 D100 0.00380 -0.00000 0.00004 -0.00003 0.00001 0.00381 D101 -3.13267 0.00001 0.00031 -0.00034 -0.00003 -3.13270 D102 0.01116 0.00003 0.00092 -0.00090 0.00002 0.01118 D103 -0.00058 -0.00003 -0.00039 0.00010 -0.00029 -0.00087 D104 -3.13994 -0.00001 0.00023 -0.00047 -0.00024 -3.14018 D105 -0.00774 0.00004 0.00073 -0.00056 0.00017 -0.00757 D106 3.13417 -0.00002 -0.00043 0.00037 -0.00006 3.13411 D107 -3.13954 0.00008 0.00145 -0.00101 0.00043 -3.13910 D108 0.00237 0.00002 0.00029 -0.00009 0.00021 0.00258 D109 3.14058 0.00001 0.00012 -0.00005 0.00007 3.14065 D110 -0.00135 0.00002 0.00014 0.00012 0.00026 -0.00109 D111 -0.00325 -0.00001 -0.00049 0.00052 0.00002 -0.00323 D112 3.13800 0.00000 -0.00047 0.00069 0.00021 3.13821 D113 -3.14039 0.00001 0.00024 -0.00017 0.00007 -3.14033 D114 0.00097 0.00000 -0.00003 0.00016 0.00013 0.00110 D115 0.00154 -0.00000 0.00022 -0.00034 -0.00013 0.00142 D116 -3.14028 -0.00001 -0.00005 -0.00001 -0.00006 -3.14034 D117 0.00021 -0.00001 -0.00031 0.00034 0.00003 0.00024 D118 -3.14092 -0.00002 -0.00055 0.00058 0.00003 -3.14088 D119 -3.14115 -0.00000 -0.00005 0.00001 -0.00004 -3.14119 D120 0.00091 -0.00001 -0.00028 0.00024 -0.00003 0.00087 D121 3.13969 -0.00006 -0.00107 0.00077 -0.00030 3.13939 D122 -0.00222 0.00000 0.00006 -0.00014 -0.00008 -0.00230 D123 -0.00236 -0.00005 -0.00084 0.00054 -0.00030 -0.00267 D124 3.13892 0.00001 0.00029 -0.00037 -0.00008 3.13884 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.067919 0.001800 NO RMS Displacement 0.012760 0.001200 NO Predicted change in Energy=-1.570022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945893 8.038689 6.746902 2 9 0 -1.995121 10.803355 2.727935 3 9 0 2.432106 9.292728 -0.050838 4 8 0 1.109615 8.451697 4.491801 5 7 0 1.103353 11.291433 5.067534 6 7 0 2.107852 11.105865 5.966368 7 7 0 2.628915 12.780489 4.541159 8 7 0 -0.481969 7.371560 6.513447 9 7 0 3.736267 4.061038 11.960484 10 6 0 2.995259 12.017436 5.608085 11 6 0 1.435940 12.295477 4.231247 12 6 0 -0.102847 10.475247 5.103275 13 6 0 -0.041851 9.217540 4.178886 14 6 0 -1.344746 8.360450 4.399802 15 6 0 -1.403960 7.131939 3.468924 16 6 0 -1.456770 7.911841 5.838106 17 6 0 -2.158997 7.314598 8.100046 18 6 0 -0.851029 7.030527 7.803363 19 6 0 2.963457 4.565960 11.263302 20 6 0 0.132271 6.404551 8.704136 21 6 0 -0.089200 6.339609 10.089871 22 6 0 0.832172 5.736645 10.931585 23 6 0 2.009293 5.186371 10.400016 24 6 0 2.246169 5.251249 9.018975 25 6 0 1.315745 5.855188 8.185725 26 6 0 0.087172 9.641208 2.711559 27 6 0 1.211442 9.272587 1.965361 28 6 0 1.323037 9.669322 0.644093 29 6 0 0.361752 10.428475 -0.000081 30 6 0 -0.763305 10.803871 0.729334 31 6 0 -0.874360 10.408788 2.051631 32 1 0 3.929730 12.139773 6.134683 33 1 0 0.793164 12.640670 3.436852 34 1 0 0.925893 7.979743 5.326777 35 1 0 -2.200990 9.000103 4.181618 36 1 0 -2.703660 7.127269 9.011401 37 1 0 -0.981483 6.775803 10.520985 38 1 0 0.649883 5.696482 11.997997 39 1 0 3.152949 4.827883 8.605615 40 1 0 1.500203 5.897244 7.120733 41 1 0 1.988035 8.677304 2.423037 42 1 0 0.486008 10.717472 -1.035460 43 1 0 -1.550741 11.397043 0.282331 44 1 0 -0.950931 11.104357 4.836530 45 1 0 -0.224368 10.156798 6.136927 46 1 0 -0.543899 6.480091 3.628982 47 1 0 -2.312280 6.559421 3.666561 48 1 0 -1.418644 7.439822 2.422363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.969854 0.000000 3 F 8.758126 5.440948 0.000000 4 O 4.658670 4.275617 4.805401 0.000000 5 N 5.458665 3.913117 5.653154 2.897517 0.000000 6 N 5.962981 5.235776 6.292803 3.196158 1.360645 7 N 7.643851 5.345891 5.769719 4.587935 2.195836 8 N 2.563296 5.328878 7.434552 2.790500 4.468704 9 N 9.362394 12.788573 13.165990 9.053089 10.330712 10 C 7.240485 5.888391 6.305917 4.185240 2.097280 11 C 6.606757 4.032190 5.324012 3.866396 1.348367 12 C 4.089161 3.054602 5.864233 2.436949 1.456831 13 C 4.051896 2.904364 4.900682 1.417852 2.530261 14 C 2.859385 3.030827 5.911172 2.457779 3.876818 15 C 3.734286 3.791810 5.636767 3.017631 5.113078 16 C 1.749140 4.280635 7.190957 2.947934 4.309252 17 C 1.724678 6.407641 9.561807 4.999626 5.971120 18 C 2.553617 6.426753 8.808235 4.102474 5.427678 19 C 8.208418 11.676689 12.273322 8.024270 9.331640 20 C 3.997033 7.719472 9.501599 4.784326 6.168427 21 C 4.714129 8.817917 10.858724 6.102169 7.153084 22 C 6.089726 10.048135 11.654147 6.994234 8.081850 23 C 6.784897 10.317299 11.236605 6.810197 8.156462 24 C 6.315826 9.401681 9.931246 5.659500 7.307786 25 C 4.999944 8.076735 8.994660 4.519892 6.270645 26 C 5.296371 2.384701 3.640192 2.372675 3.050654 27 C 6.455159 3.634118 2.357008 2.658407 3.702823 28 C 7.624107 4.079044 1.361906 4.041412 4.716602 29 C 7.885010 3.624563 2.361962 4.964267 5.193784 30 C 6.972879 2.347717 3.619789 4.816296 4.747853 31 C 5.652804 1.367177 4.074149 3.704159 3.712962 32 H 8.029191 6.963893 6.972032 4.924837 3.137976 33 H 6.790819 3.413623 5.104785 4.331345 2.139108 34 H 4.124435 4.822767 5.736842 0.976565 3.326558 35 H 2.838993 2.325359 6.282109 3.370024 4.117490 36 H 2.453023 7.314205 10.639055 6.059865 6.883872 37 H 4.438186 8.830644 11.390827 6.597907 7.380893 38 H 6.781559 10.909182 12.699753 8.009092 8.918544 39 H 7.138625 9.836463 9.766710 5.850702 7.648290 40 H 4.949071 7.455460 7.989317 3.686337 5.785360 41 H 6.591455 4.525327 2.587664 2.258828 3.822264 42 H 8.917342 4.508494 2.605125 6.006100 6.160933 43 H 7.417254 2.555565 4.516882 5.785515 5.472983 44 H 4.126465 2.372153 6.213961 3.376580 2.075680 45 H 3.502165 3.895489 6.789103 2.719066 2.047887 46 H 4.233229 4.648499 5.505326 2.714000 5.285062 47 H 3.475371 4.358048 6.618098 3.996386 6.001768 48 H 4.625232 3.426230 4.937435 3.420316 5.309643 6 7 8 9 10 6 N 0.000000 7 N 2.259888 0.000000 8 N 4.577281 6.544007 0.000000 9 N 9.392058 11.502236 7.643513 0.000000 10 C 1.321673 1.361906 5.873241 10.208150 0.000000 11 C 2.208458 1.324564 5.756021 11.525563 2.098682 12 C 2.455565 3.618375 3.430043 10.144072 3.497348 13 C 3.373734 4.467531 3.008575 10.070599 4.371048 14 C 4.681011 5.945310 2.487927 10.073011 5.802511 15 C 5.861922 7.022812 3.190079 10.390331 6.913553 16 C 4.787982 6.486804 1.303160 8.903922 6.060477 17 C 6.093627 8.091090 2.309321 7.761621 7.408975 18 C 5.360775 7.470880 1.384338 6.866062 6.669515 19 C 8.459310 10.619680 6.504112 1.156826 9.354516 20 C 5.787974 8.013501 2.472148 5.393018 7.020449 21 C 6.674392 8.925317 3.742993 4.829625 7.863715 22 C 7.423561 9.678924 4.890793 3.507144 8.512751 23 C 7.396442 9.611491 5.107529 2.585319 8.402272 24 C 6.604095 8.768511 4.268036 3.505634 7.614236 25 C 5.755222 7.935179 2.885770 4.829774 6.887546 26 C 4.101481 4.434296 4.464255 11.401614 4.742709 27 C 4.491382 4.577045 5.212162 11.551514 4.897513 28 C 5.568321 5.154784 6.556452 12.858353 5.740312 29 C 6.253498 5.594181 7.244490 13.963765 6.396224 30 C 5.980072 5.472128 6.731706 13.851017 6.277081 31 C 4.970379 4.908732 5.411703 12.638718 5.496368 32 H 2.101556 2.154521 6.507105 9.962095 1.079587 33 H 3.237667 2.146864 6.233372 12.446857 3.154663 34 H 3.402754 5.154089 1.939110 8.201251 4.545808 35 H 5.117195 6.143986 3.323343 10.961575 6.175768 36 H 6.946373 8.965395 3.351920 7.718259 8.244633 37 H 7.002711 9.211381 4.082255 5.630210 8.211320 38 H 8.232111 10.473975 5.845277 3.493115 9.289038 39 H 6.889913 8.946416 4.905108 3.490482 7.791002 40 H 5.369499 7.436885 2.543896 5.638690 6.479201 41 H 4.297378 4.661899 4.953517 10.739140 4.723930 42 H 7.197696 6.320346 8.313730 14.958839 7.219622 43 H 6.765971 6.125444 7.494904 14.769857 7.029556 44 H 3.260781 3.963832 4.118950 11.060239 4.123279 45 H 2.523701 4.191832 2.822353 9.314437 3.756014 46 H 5.821764 7.112934 3.019716 9.673963 6.863284 47 H 6.745134 7.992623 3.480570 10.564848 7.856807 48 H 6.199678 7.028140 4.197498 11.356278 7.112377 11 12 13 14 15 11 C 0.000000 12 C 2.538018 0.000000 13 C 3.414719 1.562064 0.000000 14 C 4.821314 2.551383 1.575101 0.000000 15 C 5.942078 3.942297 2.590197 1.542491 0.000000 16 C 5.492361 2.990675 2.541625 1.510800 2.494806 17 C 7.259500 4.816440 4.845513 3.930473 4.695821 18 C 6.760913 4.440309 4.309829 3.687368 4.370741 19 C 10.560707 9.070161 8.992108 8.947983 9.295747 20 C 7.510612 5.439857 5.331146 4.953223 5.504230 21 C 8.492461 6.478413 6.574532 6.167421 6.796567 22 C 9.395602 7.569532 7.647188 7.368006 7.914445 23 C 9.429837 7.777455 7.691552 7.571454 7.967156 24 C 8.555698 6.938353 6.662805 6.625599 6.903877 25 C 7.558417 5.732264 5.404001 5.261916 5.592414 26 C 3.342719 2.540085 1.532707 2.557517 3.015544 27 C 3.784508 3.608359 2.544301 3.645901 3.699109 28 C 4.447146 4.750470 3.815991 4.789109 4.674879 29 C 4.748022 5.124674 4.369557 5.152459 5.100871 30 C 4.396016 4.435714 3.864757 4.447551 4.625892 31 C 3.694294 3.148361 2.576307 3.151326 3.609284 32 H 3.141067 4.482871 5.304531 6.716636 7.786715 33 H 1.078603 2.875563 3.600790 4.880391 5.930809 34 H 4.481729 2.708468 1.945848 2.481940 3.098162 35 H 4.908076 2.725381 2.170062 1.090831 2.152492 36 H 8.166795 5.765989 5.899802 4.963288 5.692829 37 H 8.710427 6.618872 6.860554 6.333399 7.073675 38 H 10.221890 8.422612 8.603188 8.295049 8.889539 39 H 8.823161 7.399954 7.005124 7.099095 7.242906 40 H 7.020730 5.253382 4.696463 4.643769 4.826422 41 H 4.082354 3.845525 2.737754 3.887856 3.871390 42 H 5.579487 6.171669 5.451407 6.200749 6.059496 43 H 5.032036 5.117382 4.712762 5.120244 5.326070 44 H 2.735378 1.089118 2.195222 2.806216 4.225598 45 H 3.310920 1.088400 2.179322 2.738561 4.202315 46 H 6.172617 4.281277 2.836912 2.184324 1.090977 47 H 6.875345 4.720110 3.533119 2.171974 1.091734 48 H 5.915919 4.258217 2.853281 2.182494 1.091007 16 17 18 19 20 16 C 0.000000 17 C 2.442580 0.000000 18 C 2.237381 1.370948 0.000000 19 C 7.756679 6.618211 5.709253 0.000000 20 C 3.607091 2.538310 1.473132 4.236196 0.000000 21 C 4.734941 3.032171 2.507163 3.720414 1.404823 22 C 5.992851 4.410741 3.780617 2.454162 2.428474 23 C 6.344509 5.214772 4.280766 1.428496 2.807700 24 C 5.559536 4.950488 3.773086 2.453798 2.428538 25 C 4.174682 3.769754 2.494500 3.721363 1.403980 26 C 3.892269 6.284440 5.798478 10.351978 6.810944 27 C 4.895829 7.268284 6.585051 10.567573 7.402792 28 C 6.147669 8.559236 7.933785 11.895498 8.777297 29 C 6.612480 9.036729 8.597129 12.961549 9.592081 30 C 5.911369 8.273475 8.017961 12.797060 9.151696 31 C 4.572892 6.914306 6.670503 11.563838 7.829626 32 H 6.854032 8.013586 7.193368 9.197774 7.342721 33 H 5.761081 7.669921 7.296814 11.452704 8.189643 34 H 2.437858 4.201189 3.192482 7.144782 3.810200 35 H 2.117104 4.265767 4.338048 9.822595 5.712632 36 H 3.498584 1.078108 2.213810 6.614194 2.942658 37 H 4.842090 2.745502 2.732649 4.582247 2.163149 38 H 6.876777 5.069726 4.650523 2.677775 3.408636 39 H 6.198339 5.886944 4.639729 2.677277 3.408824 40 H 3.800976 4.044464 2.697889 4.590676 2.153082 41 H 4.910734 7.161234 6.302385 9.798208 6.932638 42 H 7.674103 10.101142 9.669851 13.972773 10.657680 43 H 6.559123 8.840418 8.724791 13.697569 9.933997 44 H 3.383960 5.145118 5.040652 9.968774 6.182223 45 H 2.578360 3.959132 3.597677 8.227965 4.560385 46 H 2.786300 4.826526 4.221701 8.616744 5.120556 47 H 2.697507 4.499954 4.412520 9.461383 5.601516 48 H 3.448413 5.727119 5.426313 10.277358 6.552694 21 22 23 24 25 21 C 0.000000 22 C 1.385992 0.000000 23 C 2.414502 1.403916 0.000000 24 C 2.790214 2.427565 1.402709 0.000000 25 C 2.415431 2.790635 2.414831 1.387350 0.000000 26 C 8.085243 9.130688 9.091341 7.982262 6.768296 27 C 8.735084 9.645720 9.406229 8.185066 7.098058 28 C 10.114550 11.024490 10.758523 9.513684 8.451265 29 C 10.896298 11.905288 11.762485 10.568731 9.425098 30 C 10.392483 11.502532 11.522399 10.421454 9.187473 31 C 9.043672 10.178151 10.260830 9.213132 7.947260 32 H 8.089327 8.579346 8.380390 7.655409 7.108846 33 H 9.205683 10.190099 10.272838 9.374160 8.298654 34 H 5.138825 6.037727 5.891896 4.777043 3.583197 35 H 6.815081 8.087786 8.422559 7.565127 6.187954 36 H 2.935797 4.257117 5.282732 5.293422 4.295991 37 H 1.082725 2.130208 3.389051 3.872730 3.402679 38 H 2.144948 1.082625 2.159109 3.408949 3.873239 39 H 3.872965 3.409104 2.157855 1.082753 2.146388 40 H 3.396714 3.872292 3.393848 2.139415 1.081665 41 H 8.280100 9.076281 8.707425 7.437129 6.451734 42 H 11.969525 12.966828 12.793888 11.578835 10.457558 43 H 11.131108 12.293290 12.394105 11.336501 10.069385 44 H 7.144438 8.315136 8.645106 7.872304 6.626364 45 H 5.496814 6.606268 6.918693 6.202755 5.007331 46 H 6.478392 7.468218 7.351149 6.192459 4.961116 47 H 6.800685 7.958965 8.117923 7.151162 5.837924 48 H 7.859298 8.965146 8.970604 7.857226 6.572997 26 27 28 29 30 26 C 0.000000 27 C 1.398812 0.000000 28 C 2.408852 1.384052 0.000000 29 C 2.836931 2.433313 1.383959 0.000000 30 C 2.450370 2.787869 2.376403 1.392380 0.000000 31 C 1.396148 2.376755 2.712293 2.395388 1.384519 32 H 5.720652 5.743962 6.560835 7.300298 7.281965 33 H 3.165636 3.699219 4.112077 4.110041 3.623131 34 H 3.209873 3.612770 4.993989 5.889819 5.653810 35 H 2.794239 4.078079 5.037926 5.108278 4.151961 36 H 7.334620 8.341289 9.627469 10.074797 9.266877 37 H 8.386877 9.178320 10.546860 11.217804 10.590059 38 H 10.105218 10.665724 12.047727 12.900723 12.452521 39 H 8.204083 8.223005 9.495995 10.640273 10.634156 40 H 5.954388 6.168808 7.497121 8.516697 8.369495 41 H 2.150729 1.080244 2.142654 3.403366 3.867918 42 H 3.918873 3.408647 2.149450 1.082113 2.163965 43 H 3.415679 3.869826 3.372610 2.162293 1.082461 44 H 2.781001 4.034210 4.980641 5.056952 4.122445 45 H 3.477936 4.499483 5.727418 6.170917 5.472771 46 H 3.351503 3.694170 4.750390 5.438754 5.210679 47 H 4.020797 4.761509 5.658828 5.963581 5.389062 48 H 2.682763 3.238091 3.955974 4.239114 3.822648 31 32 33 34 35 31 C 0.000000 32 H 6.538112 0.000000 33 H 3.111394 4.167402 0.000000 34 H 4.457326 5.194381 5.031270 0.000000 35 H 2.877705 7.159450 4.772145 3.482803 0.000000 36 H 7.909052 8.797873 8.584927 5.241834 5.204517 37 H 9.216290 8.493046 9.366482 5.662804 6.828051 38 H 11.111226 9.308697 11.024314 7.056532 8.951936 39 H 9.503706 7.757101 9.660452 5.064067 8.102087 40 H 7.189463 6.770824 7.716520 2.808009 5.653756 41 H 3.365901 5.434629 4.261902 3.169612 4.554638 42 H 3.387628 8.080416 4.877972 6.940225 6.114509 43 H 2.136483 8.052158 4.122075 6.577088 4.623049 44 H 2.871470 5.155400 2.713158 3.677774 2.533662 45 H 4.144350 4.603121 3.807283 2.592105 3.011347 46 H 4.246399 7.637008 6.306932 2.700324 3.066238 47 H 4.415115 8.728955 6.832141 3.906329 2.496918 48 H 3.041126 8.029693 5.741960 3.771471 2.478208 36 37 38 39 40 36 H 0.000000 37 H 2.316951 0.000000 38 H 4.713083 2.451092 0.000000 39 H 6.304895 4.955458 4.304423 0.000000 40 H 4.770749 4.300272 4.954901 2.465760 0.000000 41 H 8.235360 8.832355 10.117104 7.375590 5.480425 42 H 11.135662 12.298037 13.968114 11.608193 9.528204 43 H 9.785543 11.247664 13.213476 11.599811 9.290844 44 H 6.026511 7.144952 9.115609 8.392971 6.191903 45 H 4.856700 5.587872 7.416931 6.774808 4.699555 46 H 5.835567 6.912208 8.489968 6.415866 4.087834 47 H 5.389151 6.985769 8.884363 7.567114 5.186985 48 H 6.720445 8.137549 9.950417 8.121225 5.742291 41 42 43 44 45 41 H 0.000000 42 H 4.287141 0.000000 43 H 4.950004 2.519274 0.000000 44 H 4.511437 6.057619 4.602843 0.000000 45 H 4.569093 7.229255 6.129745 1.765445 0.000000 46 H 3.562686 6.385384 6.032431 4.796632 4.462069 47 H 4.952221 6.872322 5.952776 4.886568 4.837687 48 H 3.624476 5.131006 4.500753 4.413136 4.754602 46 47 48 46 H 0.000000 47 H 1.770559 0.000000 48 H 1.772624 1.766839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2254695 0.0707418 0.0649252 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 3101.2327228138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.010005 0.001475 -0.001234 Rot= 1.000000 -0.000016 -0.000081 0.000237 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2104 289. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3663 732. Error on total polarization charges = 0.02215 SCF Done: E(RB3LYP) = -1795.82692832 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000103982 0.000135537 0.000108179 2 9 -0.000011532 0.000042647 -0.000013194 3 9 -0.000085148 0.000031158 0.000052687 4 8 -0.000062276 -0.000031923 0.000028512 5 7 -0.000027237 -0.000150654 0.000005447 6 7 0.000028314 0.000062681 -0.000135585 7 7 -0.000067241 -0.000095064 0.000024553 8 7 0.000120803 -0.000000169 -0.000007405 9 7 0.000027900 0.000053016 0.000108695 10 6 0.000163421 0.000051603 0.000114711 11 6 -0.000019635 0.000149640 -0.000045819 12 6 0.000005110 0.000178348 0.000059275 13 6 0.000124343 -0.000103211 0.000117153 14 6 -0.000097737 -0.000076333 -0.000006316 15 6 0.000022798 0.000018714 -0.000033106 16 6 -0.000140999 -0.000078286 -0.000016521 17 6 -0.000053029 -0.000113192 0.000025234 18 6 -0.000043782 0.000115379 -0.000028440 19 6 -0.000067844 -0.000097176 -0.000249365 20 6 -0.000046713 0.000040369 -0.000005035 21 6 -0.000030755 -0.000029581 0.000128255 22 6 -0.000130087 0.000079706 0.000055427 23 6 0.000038268 0.000044185 0.000051351 24 6 0.000059790 -0.000008815 -0.000080834 25 6 0.000137598 -0.000043689 -0.000025118 26 6 0.000077048 0.000043565 -0.000003092 27 6 -0.000047923 0.000004692 0.000030812 28 6 0.000153799 -0.000055453 -0.000121647 29 6 -0.000098014 0.000040522 0.000078836 30 6 0.000001597 0.000015963 -0.000021490 31 6 0.000011840 -0.000062420 -0.000096571 32 1 0.000001979 -0.000004812 0.000010214 33 1 -0.000005104 -0.000035340 0.000018395 34 1 -0.000028779 0.000044312 -0.000095202 35 1 0.000016099 -0.000118215 0.000026418 36 1 -0.000022457 -0.000000929 -0.000001551 37 1 0.000015902 -0.000044222 0.000026418 38 1 -0.000039676 0.000015879 0.000009209 39 1 0.000014193 -0.000002309 -0.000041040 40 1 0.000023132 -0.000021163 0.000015894 41 1 -0.000009486 -0.000003994 0.000004820 42 1 0.000005729 -0.000000736 -0.000011558 43 1 0.000007008 -0.000001425 -0.000003671 44 1 0.000013218 -0.000065305 0.000021453 45 1 -0.000060866 0.000029107 -0.000051053 46 1 -0.000004281 0.000002965 0.000007632 47 1 0.000028201 0.000037275 -0.000001321 48 1 -0.000001468 0.000007152 -0.000034645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249365 RMS 0.000068139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179083 RMS 0.000044641 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= -1.51D-05 DEPred=-1.57D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 7.1352D-01 1.1264D-01 Trust test= 9.62D-01 RLast= 3.75D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00251 0.00400 0.00652 0.00753 Eigenvalues --- 0.00941 0.01069 0.01249 0.01461 0.01559 Eigenvalues --- 0.01667 0.01761 0.01767 0.01916 0.01973 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02141 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02251 Eigenvalues --- 0.02268 0.02284 0.02301 0.02423 0.02435 Eigenvalues --- 0.02490 0.02760 0.02971 0.04330 0.04463 Eigenvalues --- 0.04976 0.05367 0.05430 0.05467 0.05588 Eigenvalues --- 0.05945 0.06772 0.07991 0.09697 0.12818 Eigenvalues --- 0.15652 0.15902 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16016 0.16091 0.16314 0.17785 Eigenvalues --- 0.18109 0.19243 0.20638 0.21887 0.22015 Eigenvalues --- 0.22366 0.22813 0.23102 0.23586 0.23704 Eigenvalues --- 0.24077 0.24102 0.24590 0.24924 0.24990 Eigenvalues --- 0.24999 0.25000 0.25049 0.25269 0.25582 Eigenvalues --- 0.26525 0.26975 0.28318 0.28767 0.29308 Eigenvalues --- 0.29523 0.31569 0.32462 0.34574 0.34672 Eigenvalues --- 0.34748 0.34802 0.34956 0.35082 0.35331 Eigenvalues --- 0.35590 0.35636 0.35646 0.35676 0.35724 Eigenvalues --- 0.35780 0.35920 0.36131 0.36152 0.36245 Eigenvalues --- 0.37246 0.37399 0.40973 0.41467 0.42091 Eigenvalues --- 0.42174 0.42765 0.43244 0.45168 0.45793 Eigenvalues --- 0.46275 0.46419 0.46474 0.46798 0.46956 Eigenvalues --- 0.47844 0.48163 0.48219 0.49130 0.50653 Eigenvalues --- 0.51016 0.51613 0.53164 0.54029 0.58891 Eigenvalues --- 0.62649 0.64261 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.31969160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50258 -0.25528 0.05298 -0.11073 -0.06716 RFO-DIIS coefs: -0.09077 -0.03162 Iteration 1 RMS(Cart)= 0.00841861 RMS(Int)= 0.00001349 Iteration 2 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30540 0.00001 -0.00082 0.00041 -0.00041 3.30499 R2 3.25917 -0.00004 0.00010 -0.00008 0.00002 3.25919 R3 2.58359 0.00001 0.00002 0.00011 0.00014 2.58373 R4 2.57363 -0.00010 0.00040 -0.00070 -0.00029 2.57334 R5 2.67935 -0.00010 0.00014 -0.00066 -0.00052 2.67884 R6 1.84544 -0.00010 0.00025 -0.00051 -0.00026 1.84518 R7 2.57125 0.00004 -0.00018 0.00025 0.00007 2.57132 R8 2.54804 0.00004 -0.00004 0.00019 0.00015 2.54819 R9 2.75301 0.00005 -0.00023 -0.00009 -0.00032 2.75269 R10 2.49760 0.00001 0.00011 0.00001 0.00012 2.49772 R11 2.57363 0.00001 -0.00020 0.00004 -0.00017 2.57346 R12 2.50306 0.00002 -0.00010 0.00003 -0.00007 2.50299 R13 2.46262 0.00004 0.00022 -0.00006 0.00016 2.46277 R14 2.61602 0.00003 -0.00011 0.00009 -0.00002 2.61600 R15 2.18608 0.00006 -0.00014 0.00002 -0.00012 2.18597 R16 2.04012 0.00001 -0.00001 0.00007 0.00006 2.04018 R17 2.03826 -0.00002 0.00010 -0.00004 0.00005 2.03832 R18 2.95187 0.00011 -0.00048 0.00061 0.00013 2.95201 R19 2.05814 -0.00005 0.00026 -0.00022 0.00004 2.05817 R20 2.05678 -0.00005 0.00025 -0.00018 0.00007 2.05685 R21 2.97651 0.00011 -0.00039 0.00042 0.00003 2.97654 R22 2.89640 0.00012 -0.00036 0.00063 0.00027 2.89666 R23 2.91489 -0.00002 0.00012 -0.00015 -0.00003 2.91486 R24 2.85500 0.00006 -0.00007 0.00024 0.00017 2.85517 R25 2.06137 -0.00009 0.00019 -0.00024 -0.00005 2.06132 R26 2.06165 -0.00000 0.00001 -0.00003 -0.00002 2.06163 R27 2.06308 -0.00004 0.00013 -0.00016 -0.00003 2.06305 R28 2.06171 0.00004 -0.00006 0.00016 0.00010 2.06180 R29 2.59072 0.00001 0.00010 -0.00001 0.00009 2.59080 R30 2.03733 0.00001 -0.00005 0.00005 0.00000 2.03733 R31 2.78382 0.00000 0.00001 -0.00001 -0.00000 2.78381 R32 2.69947 -0.00009 0.00031 -0.00025 0.00006 2.69952 R33 2.65473 0.00011 -0.00022 0.00027 0.00005 2.65478 R34 2.65314 0.00015 -0.00036 0.00041 0.00005 2.65319 R35 2.61915 -0.00010 0.00008 -0.00029 -0.00022 2.61893 R36 2.04605 -0.00002 0.00003 -0.00004 -0.00000 2.04605 R37 2.65302 0.00015 -0.00031 0.00043 0.00012 2.65314 R38 2.04586 0.00002 -0.00001 0.00008 0.00007 2.04593 R39 2.65074 0.00005 -0.00022 0.00015 -0.00007 2.65066 R40 2.62171 -0.00009 0.00017 -0.00027 -0.00011 2.62161 R41 2.04611 0.00003 -0.00003 0.00012 0.00008 2.04619 R42 2.04405 -0.00001 0.00001 -0.00004 -0.00002 2.04403 R43 2.64337 -0.00001 -0.00008 0.00000 -0.00007 2.64330 R44 2.63834 0.00007 0.00004 0.00014 0.00019 2.63852 R45 2.61548 0.00005 -0.00010 0.00022 0.00012 2.61560 R46 2.04137 -0.00000 -0.00001 -0.00002 -0.00003 2.04133 R47 2.61530 0.00004 -0.00023 0.00019 -0.00005 2.61526 R48 2.63122 -0.00007 0.00030 -0.00025 0.00005 2.63126 R49 2.04490 0.00001 -0.00008 0.00006 -0.00002 2.04488 R50 2.61636 -0.00002 -0.00007 -0.00005 -0.00012 2.61624 R51 2.04555 -0.00001 0.00004 -0.00001 0.00003 2.04558 A1 1.55956 0.00005 0.00006 0.00022 0.00027 1.55983 A2 1.87230 -0.00008 0.00057 -0.00081 -0.00025 1.87205 A3 1.90622 -0.00007 0.00033 -0.00073 -0.00040 1.90583 A4 2.11604 0.00008 0.00053 0.00037 0.00090 2.11694 A5 2.26091 -0.00002 -0.00086 0.00035 -0.00051 2.26039 A6 1.79522 0.00012 -0.00066 0.00132 0.00066 1.79588 A7 1.79303 0.00010 -0.00047 0.00109 0.00061 1.79364 A8 1.96665 -0.00005 0.00023 -0.00023 0.00001 1.96666 A9 2.00225 -0.00012 0.00071 -0.00147 -0.00076 2.00149 A10 2.12599 0.00005 -0.00041 0.00071 0.00030 2.12628 A11 2.15493 0.00007 -0.00030 0.00076 0.00046 2.15539 A12 1.92805 -0.00002 0.00010 -0.00021 -0.00011 1.92794 A13 2.15091 -0.00002 0.00047 -0.00039 0.00008 2.15098 A14 2.20417 0.00004 -0.00056 0.00061 0.00005 2.20421 A15 1.98694 0.00001 0.00044 -0.00014 0.00031 1.98725 A16 1.89136 0.00002 -0.00095 0.00054 -0.00041 1.89095 A17 1.85424 0.00003 0.00016 0.00053 0.00068 1.85492 A18 1.92896 -0.00001 -0.00012 -0.00041 -0.00053 1.92843 A19 1.90794 -0.00002 0.00002 0.00006 0.00008 1.90802 A20 1.89090 -0.00002 0.00048 -0.00059 -0.00011 1.89079 A21 1.91347 0.00003 -0.00018 0.00059 0.00040 1.91387 A22 1.92506 -0.00006 0.00088 -0.00108 -0.00020 1.92486 A23 1.86735 -0.00000 -0.00041 -0.00002 -0.00043 1.86691 A24 1.89951 0.00005 -0.00024 0.00065 0.00042 1.89993 A25 1.92544 -0.00002 0.00001 -0.00004 -0.00003 1.92541 A26 1.93298 0.00001 -0.00005 -0.00012 -0.00017 1.93281 A27 1.96113 -0.00010 0.00053 -0.00097 -0.00044 1.96069 A28 1.93525 -0.00001 0.00059 -0.00007 0.00051 1.93576 A29 1.87775 0.00007 -0.00076 0.00074 -0.00002 1.87773 A30 1.91261 0.00010 -0.00063 0.00079 0.00015 1.91275 A31 1.89250 -0.00002 0.00017 -0.00036 -0.00019 1.89231 A32 1.88214 -0.00004 0.00010 -0.00011 -0.00001 1.88212 A33 1.93592 -0.00000 -0.00020 -0.00016 -0.00036 1.93556 A34 1.91809 -0.00002 0.00025 -0.00011 0.00014 1.91823 A35 1.93335 0.00001 0.00011 0.00006 0.00016 1.93352 A36 1.89231 0.00001 -0.00009 0.00013 0.00004 1.89235 A37 1.89648 0.00000 -0.00018 0.00005 -0.00013 1.89635 A38 1.88646 0.00000 0.00012 0.00005 0.00016 1.88662 A39 1.97974 -0.00002 -0.00000 -0.00011 -0.00012 1.97962 A40 2.13676 0.00005 0.00070 0.00000 0.00069 2.13745 A41 2.16640 -0.00003 -0.00069 0.00016 -0.00054 2.16586 A42 1.93104 -0.00005 0.00011 -0.00040 -0.00030 1.93075 A43 2.10096 0.00001 -0.00026 0.00021 -0.00005 2.10091 A44 2.25097 0.00005 0.00014 0.00024 0.00039 2.25135 A45 1.98772 0.00007 -0.00039 0.00051 0.00012 1.98784 A46 2.09035 -0.00004 0.00011 -0.00030 -0.00019 2.09016 A47 2.20501 -0.00003 0.00028 -0.00023 0.00005 2.20507 A48 2.11481 -0.00001 0.00015 -0.00006 0.00009 2.11489 A49 2.09803 -0.00003 0.00017 -0.00021 -0.00004 2.09799 A50 2.07034 0.00004 -0.00032 0.00027 -0.00005 2.07030 A51 2.11106 -0.00003 0.00019 -0.00019 0.00000 2.11106 A52 2.09909 0.00006 -0.00014 0.00038 0.00024 2.09933 A53 2.07293 -0.00003 -0.00006 -0.00018 -0.00024 2.07269 A54 2.09204 -0.00004 0.00025 -0.00018 0.00008 2.09211 A55 2.09718 -0.00002 0.00016 -0.00019 -0.00003 2.09716 A56 2.09393 0.00006 -0.00042 0.00037 -0.00005 2.09389 A57 2.09608 -0.00001 0.00021 -0.00009 0.00012 2.09620 A58 2.09704 -0.00008 0.00033 -0.00034 -0.00001 2.09702 A59 2.09007 0.00009 -0.00054 0.00044 -0.00010 2.08996 A60 2.09233 -0.00006 0.00038 -0.00031 0.00007 2.09240 A61 2.09348 0.00006 -0.00043 0.00038 -0.00005 2.09343 A62 2.09737 -0.00000 0.00004 -0.00006 -0.00002 2.09735 A63 2.11050 0.00000 0.00003 -0.00003 0.00000 2.11050 A64 2.08528 0.00003 -0.00012 0.00020 0.00009 2.08537 A65 2.08737 -0.00003 0.00009 -0.00017 -0.00009 2.08729 A66 2.10077 -0.00003 -0.00014 0.00008 -0.00007 2.10070 A67 2.14899 0.00008 -0.00010 0.00017 0.00007 2.14905 A68 2.03338 -0.00005 0.00024 -0.00023 0.00001 2.03339 A69 2.09269 0.00002 -0.00029 0.00023 -0.00007 2.09262 A70 2.09095 -0.00002 0.00004 -0.00024 -0.00020 2.09075 A71 2.09955 -0.00000 0.00025 0.00001 0.00027 2.09982 A72 2.06407 0.00002 -0.00014 0.00024 0.00010 2.06417 A73 2.07124 0.00001 -0.00021 0.00010 -0.00011 2.07113 A74 2.14787 -0.00003 0.00036 -0.00034 0.00001 2.14789 A75 2.05476 0.00003 -0.00020 0.00027 0.00007 2.05483 A76 2.10842 -0.00002 0.00013 -0.00032 -0.00019 2.10823 A77 2.12001 -0.00001 0.00006 0.00005 0.00012 2.12012 A78 2.08082 -0.00001 0.00004 -0.00012 -0.00008 2.08074 A79 2.11671 -0.00000 0.00007 0.00007 0.00015 2.11685 A80 2.08566 0.00001 -0.00011 0.00005 -0.00006 2.08560 A81 2.08222 0.00003 -0.00007 0.00009 0.00002 2.08224 A82 2.04411 -0.00006 0.00022 -0.00030 -0.00008 2.04404 A83 2.15685 0.00004 -0.00015 0.00020 0.00006 2.15691 A84 3.14340 -0.00018 0.00188 -0.01061 -0.00873 3.13467 A85 3.14414 -0.00013 0.00088 -0.00656 -0.00568 3.13846 D1 0.00152 -0.00009 0.00099 -0.00430 -0.00331 -0.00180 D2 3.11830 -0.00006 0.00006 -0.00170 -0.00164 3.11666 D3 0.00501 0.00009 -0.00099 0.00425 0.00326 0.00827 D4 -3.11606 0.00003 -0.00080 0.00179 0.00099 -3.11507 D5 1.31910 0.00003 0.00461 -0.00231 0.00230 1.32140 D6 -0.77229 -0.00000 0.00447 -0.00282 0.00166 -0.77064 D7 -2.87599 0.00002 0.00428 -0.00204 0.00223 -2.87376 D8 -0.00373 0.00001 -0.00029 0.00012 -0.00016 -0.00390 D9 -3.14069 0.00002 0.00149 0.00060 0.00210 -3.13859 D10 0.00343 0.00000 0.00020 0.00013 0.00033 0.00376 D11 -3.12670 -0.00000 -0.00035 -0.00027 -0.00062 -3.12731 D12 3.13989 -0.00002 -0.00177 -0.00040 -0.00217 3.13772 D13 0.00976 -0.00002 -0.00232 -0.00080 -0.00312 0.00664 D14 -1.62534 0.00002 0.00347 0.00029 0.00376 -1.62158 D15 2.50400 0.00001 0.00403 0.00050 0.00453 2.50853 D16 0.47533 0.00002 0.00386 0.00065 0.00451 0.47983 D17 1.52192 0.00004 0.00565 0.00088 0.00653 1.52845 D18 -0.63192 0.00003 0.00621 0.00109 0.00730 -0.62462 D19 -2.66060 0.00004 0.00604 0.00124 0.00728 -2.65332 D20 0.00296 -0.00001 0.00029 -0.00035 -0.00006 0.00290 D21 3.13725 -0.00000 0.00020 -0.00024 -0.00004 3.13721 D22 -0.00099 0.00002 -0.00018 0.00043 0.00025 -0.00074 D23 -3.13515 0.00000 -0.00008 0.00032 0.00024 -3.13491 D24 -0.00151 -0.00001 -0.00002 -0.00032 -0.00034 -0.00185 D25 3.12819 -0.00001 0.00056 0.00009 0.00065 3.12883 D26 -0.00763 0.00007 -0.00070 0.00311 0.00242 -0.00522 D27 -3.12393 0.00003 0.00023 0.00047 0.00069 -3.12324 D28 0.01175 0.00000 -0.00010 0.00028 0.00018 0.01193 D29 3.13912 -0.00002 0.00019 -0.00132 -0.00113 3.13800 D30 0.95128 0.00001 0.00081 0.00241 0.00322 0.95450 D31 3.05823 -0.00001 0.00163 0.00185 0.00347 3.06171 D32 -1.10084 0.00001 0.00142 0.00210 0.00352 -1.09732 D33 3.08454 0.00003 -0.00021 0.00271 0.00250 3.08705 D34 -1.09169 0.00001 0.00061 0.00215 0.00276 -1.08893 D35 1.03242 0.00003 0.00040 0.00241 0.00281 1.03523 D36 -1.11893 -0.00001 0.00031 0.00178 0.00210 -1.11683 D37 0.98802 -0.00004 0.00113 0.00122 0.00235 0.99038 D38 3.11213 -0.00001 0.00092 0.00148 0.00240 3.11453 D39 -1.09431 -0.00001 0.00280 -0.00086 0.00194 -1.09236 D40 1.05276 0.00004 0.00278 -0.00059 0.00219 1.05495 D41 3.10704 0.00003 0.00278 -0.00032 0.00245 3.10949 D42 3.08907 -0.00004 0.00264 -0.00133 0.00131 3.09038 D43 -1.04705 0.00002 0.00262 -0.00106 0.00156 -1.04549 D44 1.00723 0.00000 0.00262 -0.00080 0.00182 1.00905 D45 0.96956 -0.00004 0.00282 -0.00164 0.00118 0.97073 D46 3.11662 0.00001 0.00279 -0.00137 0.00143 3.11805 D47 -1.11228 -0.00000 0.00279 -0.00110 0.00169 -1.11060 D48 -0.01551 -0.00002 0.00299 -0.00137 0.00162 -0.01388 D49 3.13653 -0.00003 0.00420 -0.00316 0.00104 3.13757 D50 2.06487 0.00000 0.00252 -0.00069 0.00183 2.06670 D51 -1.06628 -0.00001 0.00374 -0.00249 0.00125 -1.06503 D52 -2.11415 0.00005 0.00220 0.00002 0.00223 -2.11192 D53 1.03788 0.00003 0.00341 -0.00177 0.00164 1.03953 D54 1.03330 0.00000 -0.00093 0.00119 0.00026 1.03356 D55 3.12557 -0.00000 -0.00101 0.00118 0.00017 3.12573 D56 -1.07425 -0.00001 -0.00064 0.00120 0.00056 -1.07370 D57 -1.12643 0.00001 -0.00159 0.00139 -0.00020 -1.12663 D58 0.96584 0.00000 -0.00167 0.00137 -0.00029 0.96555 D59 3.04920 -0.00000 -0.00130 0.00140 0.00010 3.04930 D60 3.10650 0.00001 -0.00144 0.00129 -0.00015 3.10634 D61 -1.08442 0.00001 -0.00152 0.00128 -0.00025 -1.08467 D62 0.99894 0.00001 -0.00115 0.00130 0.00014 0.99908 D63 2.33639 0.00000 -0.00448 -0.00357 -0.00805 2.32835 D64 -0.83270 0.00004 -0.00549 -0.00069 -0.00618 -0.83888 D65 -1.77195 -0.00006 -0.00386 -0.00430 -0.00815 -1.78010 D66 1.34214 -0.00002 -0.00487 -0.00142 -0.00629 1.33585 D67 0.28479 -0.00005 -0.00395 -0.00436 -0.00831 0.27648 D68 -2.88430 -0.00001 -0.00496 -0.00148 -0.00645 -2.89075 D69 -0.01035 -0.00007 0.00084 -0.00351 -0.00268 -0.01302 D70 -3.13661 -0.00004 0.00054 -0.00180 -0.00126 -3.13788 D71 3.10847 -0.00001 0.00062 -0.00079 -0.00016 3.10831 D72 -0.01780 0.00002 0.00032 0.00093 0.00125 -0.01655 D73 2.87037 0.00007 0.00425 0.00484 0.00910 2.87946 D74 -0.27391 0.00006 0.00430 0.00451 0.00881 -0.26511 D75 -0.28737 0.00004 0.00457 0.00304 0.00761 -0.27976 D76 2.85154 0.00003 0.00461 0.00270 0.00732 2.85886 D77 3.12919 -0.00000 0.00032 -0.00022 0.00010 3.12928 D78 -0.02831 0.00001 0.00017 0.00033 0.00050 -0.02781 D79 -0.00976 0.00000 0.00027 0.00011 0.00038 -0.00938 D80 3.11593 0.00002 0.00013 0.00066 0.00079 3.11672 D81 -3.13118 0.00000 -0.00022 0.00012 -0.00010 -3.13128 D82 0.00222 0.00000 -0.00011 0.00016 0.00005 0.00227 D83 0.00779 -0.00001 -0.00018 -0.00020 -0.00038 0.00741 D84 3.14119 -0.00001 -0.00006 -0.00017 -0.00023 3.14096 D85 0.00553 -0.00000 -0.00019 -0.00005 -0.00023 0.00530 D86 3.13833 0.00001 -0.00018 0.00033 0.00015 3.13848 D87 -3.12039 -0.00002 -0.00004 -0.00060 -0.00064 -3.12103 D88 0.01241 -0.00001 -0.00004 -0.00022 -0.00026 0.01215 D89 3.13956 0.00001 -0.00008 0.00056 0.00048 3.14003 D90 0.00082 0.00000 0.00000 0.00007 0.00008 0.00090 D91 0.00675 0.00000 -0.00009 0.00018 0.00009 0.00684 D92 -3.13199 -0.00001 -0.00000 -0.00030 -0.00030 -3.13230 D93 -3.14149 -0.00001 0.00017 -0.00065 -0.00048 3.14122 D94 0.00286 -0.00001 -0.00004 -0.00037 -0.00040 0.00246 D95 -0.00275 -0.00000 0.00009 -0.00017 -0.00008 -0.00283 D96 -3.14159 0.00000 -0.00012 0.00012 -0.00000 3.14159 D97 -0.00163 0.00000 0.00000 0.00023 0.00023 -0.00140 D98 -3.13502 0.00000 -0.00011 0.00020 0.00008 -3.13494 D99 3.13720 -0.00000 0.00021 -0.00005 0.00016 3.13736 D100 0.00381 -0.00000 0.00010 -0.00009 0.00001 0.00381 D101 -3.13270 -0.00001 0.00031 -0.00075 -0.00043 -3.13313 D102 0.01118 -0.00000 0.00037 -0.00097 -0.00061 0.01057 D103 -0.00087 0.00001 -0.00082 0.00093 0.00011 -0.00076 D104 -3.14018 0.00001 -0.00077 0.00071 -0.00006 -3.14024 D105 -0.00757 0.00002 -0.00015 0.00111 0.00096 -0.00662 D106 3.13411 0.00000 -0.00021 0.00051 0.00030 3.13441 D107 -3.13910 0.00001 0.00102 -0.00062 0.00039 -3.13871 D108 0.00258 -0.00001 0.00095 -0.00122 -0.00026 0.00232 D109 3.14065 -0.00000 0.00028 -0.00028 -0.00000 3.14065 D110 -0.00109 0.00000 0.00023 -0.00009 0.00014 -0.00095 D111 -0.00323 -0.00000 0.00022 -0.00005 0.00017 -0.00306 D112 3.13821 -0.00000 0.00018 0.00014 0.00031 3.13852 D113 -3.14033 -0.00000 0.00024 -0.00035 -0.00011 -3.14043 D114 0.00110 0.00000 0.00002 0.00004 0.00006 0.00116 D115 0.00142 -0.00001 0.00029 -0.00054 -0.00025 0.00116 D116 -3.14034 -0.00000 0.00007 -0.00015 -0.00008 -3.14042 D117 0.00024 0.00000 -0.00018 0.00029 0.00010 0.00034 D118 -3.14088 -0.00000 -0.00025 0.00040 0.00014 -3.14074 D119 -3.14119 -0.00000 0.00004 -0.00011 -0.00006 -3.14126 D120 0.00087 -0.00000 -0.00003 0.00000 -0.00002 0.00085 D121 3.13939 -0.00001 -0.00052 0.00003 -0.00049 3.13890 D122 -0.00230 0.00001 -0.00046 0.00061 0.00016 -0.00214 D123 -0.00267 -0.00001 -0.00045 -0.00008 -0.00053 -0.00319 D124 3.13884 0.00001 -0.00039 0.00050 0.00012 3.13895 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.037526 0.001800 NO RMS Displacement 0.008423 0.001200 NO Predicted change in Energy=-4.127486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940204 8.052342 6.752876 2 9 0 -1.992511 10.805141 2.728726 3 9 0 2.430278 9.286818 -0.052691 4 8 0 1.112880 8.454399 4.492428 5 7 0 1.102780 11.297619 5.062105 6 7 0 2.113207 11.114305 5.954790 7 7 0 2.618606 12.795323 4.532377 8 7 0 -0.480641 7.371258 6.516185 9 7 0 3.725370 4.048437 11.966558 10 6 0 2.994700 12.031070 5.594930 11 6 0 1.426169 12.306026 4.227336 12 6 0 -0.100657 10.477887 5.102705 13 6 0 -0.039165 9.218996 4.179841 14 6 0 -1.341075 8.360729 4.402093 15 6 0 -1.397760 7.130327 3.473585 16 6 0 -1.453958 7.914988 5.841315 17 6 0 -2.156268 7.322588 8.104710 18 6 0 -0.849733 7.033021 7.806818 19 6 0 2.957577 4.550529 11.261929 20 6 0 0.131686 6.402521 8.706484 21 6 0 -0.092926 6.329884 10.091358 22 6 0 0.826741 5.722821 10.931802 23 6 0 2.005301 5.175733 10.399968 24 6 0 2.245181 5.248135 9.019859 25 6 0 1.316440 5.856138 8.187779 26 6 0 0.088833 9.640978 2.711790 27 6 0 1.211996 9.270387 1.964974 28 6 0 1.322439 9.665156 0.642953 29 6 0 0.361130 10.424247 -0.001206 30 6 0 -0.762957 10.801504 0.728791 31 6 0 -0.872927 10.408285 2.051669 32 1 0 3.931402 12.156163 6.116959 33 1 0 0.777828 12.650446 3.437099 34 1 0 0.929268 7.981728 5.326865 35 1 0 -2.197992 8.998667 4.181681 36 1 0 -2.701016 7.138371 9.016651 37 1 0 -0.986513 6.762870 10.522998 38 1 0 0.641931 5.676624 11.997573 39 1 0 3.153061 4.827265 8.606249 40 1 0 1.503332 5.903849 7.123462 41 1 0 1.988552 8.675304 2.422936 42 1 0 0.484684 10.711614 -1.037111 43 1 0 -1.550482 11.394632 0.281852 44 1 0 -0.951146 11.104223 4.837010 45 1 0 -0.218986 10.160660 6.137142 46 1 0 -0.536786 6.480264 3.635925 47 1 0 -2.305336 6.556769 3.671533 48 1 0 -1.411694 7.435971 2.426304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.966871 0.000000 3 F 8.756811 5.440832 0.000000 4 O 4.658193 4.275522 4.804848 0.000000 5 N 5.453095 3.907431 5.653911 2.899747 0.000000 6 N 5.962342 5.230678 6.287294 3.195975 1.360681 7 N 7.637202 5.336326 5.776497 4.594827 2.195782 8 N 2.563074 5.331244 7.435923 2.794296 4.476369 9 N 9.361816 12.793934 13.174985 9.060916 10.348917 10 C 7.238384 5.881352 6.304372 4.189192 2.097907 11 C 6.598287 4.023166 5.333149 3.873430 1.348445 12 C 4.082813 3.053193 5.865354 2.437132 1.456663 13 C 4.049397 2.904677 4.900721 1.417579 2.530435 14 C 2.859807 3.033097 5.909809 2.457403 3.877288 15 C 3.739384 3.796420 5.633733 3.015712 5.112965 16 C 1.748924 4.281499 7.190863 2.949426 4.311179 17 C 1.724689 6.407511 9.562311 5.001690 5.973250 18 C 2.553405 6.428208 8.809651 4.105770 5.434386 19 C 8.208415 11.680715 12.277259 8.029274 9.348867 20 C 3.996874 7.721974 9.503991 4.788655 6.179523 21 C 4.713737 8.822964 10.863321 6.108645 7.169483 22 C 6.089332 10.053289 11.659009 7.000637 8.099871 23 C 6.784849 10.320887 11.240094 6.815064 8.172198 24 C 6.315933 9.403016 9.932592 5.662143 7.318822 25 C 5.000127 8.077317 8.995307 4.521948 6.278949 26 C 5.294262 2.384860 3.640075 2.372196 3.049020 27 C 6.453557 3.634233 2.357001 2.657760 3.703217 28 C 7.622497 4.079083 1.361751 4.040831 4.716152 29 C 7.883043 3.624532 2.361730 4.963686 5.191333 30 C 6.970502 2.347671 3.619632 4.815873 4.743913 31 C 5.650261 1.367249 4.073964 3.703837 3.709051 32 H 8.028992 6.956877 6.967861 4.928106 3.138618 33 H 6.779433 3.403193 5.120861 4.339677 2.139247 34 H 4.124477 4.822736 5.735496 0.976430 3.330966 35 H 2.838566 2.327370 6.279635 3.369668 4.117696 36 H 2.453005 7.313357 10.639500 6.061874 6.885248 37 H 4.437732 8.837571 11.396928 6.605792 7.399354 38 H 6.781045 10.915746 12.705925 8.016546 8.939165 39 H 7.138907 9.836523 9.766640 5.851662 7.657029 40 H 4.949582 7.453677 7.987545 3.685118 5.788125 41 H 6.590076 4.525326 2.588010 2.257964 3.824440 42 H 8.915463 4.508522 2.604700 6.005452 6.158399 43 H 7.414606 2.555402 4.516774 5.785103 5.468091 44 H 4.115929 2.370390 6.216604 3.376464 2.075255 45 H 3.497021 3.895901 6.789420 2.718507 2.048279 46 H 4.238305 4.652603 5.503281 2.711495 5.284796 47 H 3.483457 4.362959 6.614307 3.994880 6.002050 48 H 4.629847 3.432217 4.932727 3.417534 5.308705 6 7 8 9 10 6 N 0.000000 7 N 2.259316 0.000000 8 N 4.588422 6.554488 0.000000 9 N 9.416311 11.532562 7.644490 0.000000 10 C 1.321736 1.361819 5.885622 10.239821 0.000000 11 C 2.208238 1.324525 5.764260 11.548578 2.099096 12 C 2.456068 3.618034 3.434161 10.153265 3.497984 13 C 3.372736 4.469691 3.011236 10.076675 4.372021 14 C 4.682426 5.946568 2.487727 10.074019 5.804585 15 C 5.861344 7.024558 3.186938 10.386294 6.914556 16 C 4.793034 6.489743 1.303242 8.904732 6.065755 17 C 6.101450 8.093937 2.309439 7.760644 7.416284 18 C 5.372700 7.480339 1.384329 6.866057 6.682261 19 C 8.483033 10.647930 6.503840 1.156764 9.384815 20 C 5.805098 8.029687 2.472004 5.392991 7.039828 21 C 6.698425 8.947434 3.743881 4.827086 7.890172 22 C 7.449412 9.704829 4.891243 3.503760 8.542614 23 C 7.418753 9.636541 5.107251 2.585272 8.429884 24 C 6.619971 8.788458 4.266865 3.509026 7.635451 25 C 5.767963 7.950465 2.884322 4.832173 6.904288 26 C 4.097051 4.434430 4.466470 11.408402 4.740157 27 C 4.486741 4.582061 5.213946 11.559303 4.896528 28 C 5.562460 5.158063 6.558043 12.866454 5.737254 29 C 6.246586 5.592099 7.246082 13.971271 6.390173 30 C 5.973377 5.466036 6.733515 13.857720 6.269859 31 C 4.964858 4.903332 5.413809 12.645039 5.490599 32 H 2.101809 2.154730 6.520799 9.999774 1.079617 33 H 3.237551 2.146878 6.239739 12.467326 3.155057 34 H 3.407204 5.162922 1.942936 8.208196 4.553573 35 H 5.119207 6.143061 3.323803 10.963362 6.177118 36 H 6.954120 8.967062 3.352109 7.716739 8.251536 37 H 7.029351 9.234441 4.084188 5.626175 8.239529 38 H 8.261250 10.502965 5.846158 3.487054 9.322464 39 H 6.902058 8.965044 4.903473 3.496539 7.809476 40 H 5.374625 7.446474 2.541303 5.642303 6.488715 41 H 4.293979 4.671324 4.955011 10.747332 4.725997 42 H 7.190336 6.317805 8.315174 14.966475 7.212844 43 H 6.758951 6.116387 7.496600 14.776113 7.020864 44 H 3.261870 3.961786 4.120198 11.067266 4.123493 45 H 2.526226 4.191497 2.827172 9.321980 3.757686 46 H 5.820132 7.116186 3.015447 9.668464 6.864440 47 H 6.745956 7.994111 3.476342 10.557868 7.858614 48 H 6.197200 7.028621 4.195018 11.352588 7.111360 11 12 13 14 15 11 C 0.000000 12 C 2.537629 0.000000 13 C 3.417486 1.562135 0.000000 14 C 4.822193 2.551833 1.575115 0.000000 15 C 5.943953 3.942419 2.589810 1.542475 0.000000 16 C 5.493748 2.990889 2.542159 1.510890 2.494994 17 C 7.259651 4.815962 4.845935 3.930859 4.696767 18 C 6.767349 4.443023 4.311668 3.687327 4.368834 19 C 10.581987 9.078679 8.996168 8.947256 9.288844 20 C 7.522621 5.445165 5.334063 4.952918 5.500195 21 C 8.509328 6.487884 6.579962 6.168464 6.792512 22 C 9.415294 7.579518 7.652582 7.368520 7.909139 23 C 9.448696 7.785172 7.695311 7.570796 7.960908 24 C 8.570465 6.942432 6.664215 6.623688 6.897451 25 C 7.569557 5.734667 5.404632 5.259922 5.586955 26 C 3.344820 2.540235 1.532848 2.557498 3.015570 27 C 3.791999 3.609220 2.544342 3.644886 3.696835 28 C 4.453399 4.751329 3.816098 4.788212 4.673042 29 C 4.749313 5.125039 4.369670 5.152150 5.100762 30 C 4.392685 4.435594 3.864964 4.448005 4.627571 31 C 3.690636 3.148026 2.576564 3.152164 3.611413 32 H 3.141548 4.483617 5.305165 6.719010 7.787581 33 H 1.078631 2.875064 3.604718 4.880844 5.933484 34 H 4.489479 2.709576 1.945344 2.480586 3.094284 35 H 4.906654 2.726755 2.170042 1.090804 2.152316 36 H 8.165528 5.764825 5.899931 4.963642 5.694218 37 H 8.728285 6.630661 6.867727 6.335957 7.070953 38 H 10.244051 8.434617 8.609833 8.296267 8.884366 39 H 8.836792 7.402096 7.005048 7.096306 7.235904 40 H 7.027188 5.251482 4.694082 4.640341 4.821015 41 H 4.093199 3.846461 2.737508 3.886185 3.867548 42 H 5.580587 6.172082 5.451505 6.200403 6.059339 43 H 5.025727 5.116936 4.712938 5.121015 5.328675 44 H 2.732702 1.089139 2.194917 2.804988 4.224954 45 H 3.310059 1.088437 2.179471 2.740297 4.203208 46 H 6.175959 4.280496 2.836217 2.184043 1.090969 47 H 6.876555 4.720597 3.532897 2.172047 1.091717 48 H 5.917315 4.258544 2.852702 2.182637 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442772 0.000000 18 C 2.237445 1.370994 0.000000 19 C 7.756564 6.618441 5.709305 0.000000 20 C 3.607079 2.538383 1.473130 4.236252 0.000000 21 C 4.735803 3.031437 2.507245 3.720472 1.404849 22 C 5.993350 4.410220 3.780570 2.454326 2.428401 23 C 6.344393 5.214965 4.280790 1.428526 2.807727 24 C 5.558676 4.951122 3.773033 2.453781 2.428512 25 C 4.173711 3.770554 2.494491 3.721336 1.404006 26 C 3.892707 6.284823 5.800143 10.356024 6.813648 27 C 4.895961 7.268802 6.586629 10.571541 7.405382 28 C 6.147718 8.559606 7.935203 11.899401 8.779705 29 C 6.612562 9.036783 8.598363 12.965350 9.594311 30 C 5.911629 8.273352 8.019194 12.800940 9.153963 31 C 4.573351 6.914318 6.671933 11.567842 7.832111 32 H 6.860441 8.023362 7.208430 9.233890 7.365317 33 H 5.760702 7.666915 7.300608 11.471178 8.198811 34 H 2.439033 4.203739 3.196101 7.149276 3.814690 35 H 2.117152 4.266280 4.338570 9.823225 5.713250 36 H 3.498721 1.078110 2.214055 6.614973 2.943106 37 H 4.843969 2.744035 2.733006 4.582174 2.163317 38 H 6.877684 5.068876 4.650516 2.677961 3.408598 39 H 6.197057 5.887882 4.639699 2.677207 3.408840 40 H 3.799230 4.045781 2.697947 4.590557 2.153148 41 H 4.910628 7.161839 6.303899 9.802070 6.935162 42 H 7.674125 10.101140 9.670978 13.976429 10.659763 43 H 6.559334 8.840001 8.725813 13.701329 9.936060 44 H 3.381222 5.141104 5.040311 9.975400 6.184769 45 H 2.579866 3.959677 3.601082 8.235750 4.565972 46 H 2.786285 4.827243 4.218984 8.607577 5.115024 47 H 2.697695 4.501306 4.409782 9.451844 5.595856 48 H 3.448702 5.728136 5.424768 10.270569 6.549100 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.414511 1.403979 0.000000 24 C 2.790168 2.427514 1.402671 0.000000 25 C 2.415442 2.790563 2.414801 1.387294 0.000000 26 C 8.090389 9.135921 9.095018 7.983648 6.768935 27 C 8.739994 9.650785 9.409817 8.186415 7.098683 28 C 10.119271 11.029421 10.761997 9.514940 8.451808 29 C 10.900909 11.910116 11.765824 10.569834 9.425482 30 C 10.397211 11.507458 11.525807 10.422601 9.187875 31 C 9.048666 10.183281 10.264400 9.214414 7.947781 32 H 8.120135 8.614495 8.413111 7.680561 7.128579 33 H 9.218833 10.206123 10.288808 9.386935 8.307929 34 H 5.145275 6.043880 5.896425 4.779368 3.585089 35 H 6.817477 8.089766 8.423159 7.564142 6.186723 36 H 2.934413 4.256365 5.283458 5.295079 4.297801 37 H 1.082722 2.129956 3.388966 3.872686 3.402793 38 H 2.144859 1.082662 2.159168 3.408928 3.873205 39 H 3.872963 3.409103 2.157826 1.082798 2.146363 40 H 3.396756 3.872208 3.393762 2.139304 1.081654 41 H 8.284820 9.081176 8.710931 7.438464 6.452352 42 H 11.973972 12.971505 12.797072 11.579793 10.457823 43 H 11.135643 12.298051 12.397361 11.337515 10.069649 44 H 7.151155 8.322671 8.650670 7.874421 6.626613 45 H 5.506955 6.616398 6.925940 6.206052 5.009147 46 H 6.472421 7.460747 7.342771 6.184192 4.954125 47 H 6.794144 7.950904 8.109297 7.143131 5.831348 48 H 7.855930 8.960411 8.964589 7.850754 6.567586 26 27 28 29 30 26 C 0.000000 27 C 1.398773 0.000000 28 C 2.408829 1.384117 0.000000 29 C 2.836901 2.433358 1.383935 0.000000 30 C 2.450440 2.787993 2.376454 1.392404 0.000000 31 C 1.396246 2.376811 2.712261 2.395297 1.384457 32 H 5.717225 5.741241 6.555650 7.292346 7.273545 33 H 3.171385 3.712203 4.125023 4.117225 3.623195 34 H 3.209059 3.611494 4.992750 5.888720 5.653057 35 H 2.793333 4.076228 5.035895 5.106655 4.151144 36 H 7.334683 8.341660 9.627651 10.074496 9.266242 37 H 8.393738 9.184816 10.553190 11.224112 10.596558 38 H 10.111764 10.672073 12.053998 12.906954 12.458875 39 H 8.204021 8.222870 9.495812 10.639989 10.633958 40 H 5.952293 6.166722 7.495142 8.514665 8.367492 41 H 2.150557 1.080228 2.142861 3.403493 3.868030 42 H 3.918829 3.408612 2.149308 1.082102 2.164047 43 H 3.415736 3.869961 3.372708 2.162413 1.082474 44 H 2.781941 4.036177 4.982993 5.058929 4.123653 45 H 3.478197 4.499698 5.727795 6.171331 5.473285 46 H 3.351946 3.692574 4.749541 5.439667 5.213032 47 H 4.020635 4.758959 5.656423 5.962922 5.390403 48 H 2.682376 3.234448 3.952859 4.238573 3.824817 31 32 33 34 35 31 C 0.000000 32 H 6.531710 0.000000 33 H 3.109935 4.167852 0.000000 34 H 4.456792 5.202207 5.038956 0.000000 35 H 2.877459 7.161324 4.769214 3.482150 0.000000 36 H 7.908554 8.807691 8.580019 5.244495 5.204870 37 H 9.223089 8.525648 9.380107 5.670593 6.832187 38 H 11.117752 9.348084 11.042390 7.063597 8.954848 39 H 9.503625 7.779147 9.672849 5.064607 8.100072 40 H 7.187464 6.782331 7.722189 2.806224 5.650821 41 H 3.365877 5.434782 4.277398 3.167954 4.552460 42 H 3.387577 8.071388 4.885034 6.939029 6.112833 43 H 2.136401 8.042353 4.117485 6.576415 4.622616 44 H 2.872033 5.155980 2.709227 3.677756 2.533268 45 H 4.144882 4.605233 3.805641 2.592833 3.015049 46 H 4.248789 7.637805 6.311806 2.694993 3.065911 47 H 4.417005 8.730992 6.833284 3.902986 2.496926 48 H 3.043891 8.028065 5.745125 3.767123 2.478231 36 37 38 39 40 36 H 0.000000 37 H 2.312921 0.000000 38 H 4.711464 2.450741 0.000000 39 H 6.307127 4.955458 4.304447 0.000000 40 H 4.773337 4.300475 4.954856 2.465623 0.000000 41 H 8.235975 8.838519 10.123198 7.375421 5.478262 42 H 11.135299 12.304191 13.974220 11.607764 9.526133 43 H 9.784487 11.253992 13.219697 11.599534 9.288816 44 H 6.021580 7.153954 9.125261 8.393562 6.188394 45 H 4.856570 5.600875 7.429160 6.775861 4.696770 46 H 5.836883 6.907524 8.482474 6.407144 4.081329 47 H 5.391207 6.980283 8.876034 7.558882 5.181512 48 H 6.721874 8.135742 9.945947 8.113819 5.736556 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950126 2.519540 0.000000 44 H 4.513228 6.059789 4.603585 0.000000 45 H 4.568899 7.229703 6.130251 1.765421 0.000000 46 H 3.559055 6.386313 6.035594 4.795341 4.461210 47 H 4.948197 6.871556 5.955221 4.885847 4.839433 48 H 3.619065 5.130432 4.504324 4.413579 4.755712 46 47 48 46 H 0.000000 47 H 1.770562 0.000000 48 H 1.772576 1.766971 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256083 0.0706091 0.0648907 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 3100.8109807659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.016867 0.000990 0.001571 Rot= 1.000000 0.000040 -0.000174 0.000408 Ang= 0.05 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 3.44D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1110 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2618 2504. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82692895 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000103854 -0.000113113 0.000010181 2 9 -0.000005631 -0.000012904 -0.000019185 3 9 0.000005597 -0.000005435 0.000014534 4 8 -0.000001078 -0.000131290 0.000234501 5 7 0.000246485 0.000078339 0.000035300 6 7 -0.000004269 -0.000115748 0.000092749 7 7 0.000015619 0.000127421 -0.000126843 8 7 0.000095252 -0.000019101 -0.000103564 9 7 0.000240251 -0.000272394 -0.000111758 10 6 -0.000201559 -0.000089799 -0.000024504 11 6 0.000072995 0.000082070 -0.000032807 12 6 -0.000075539 0.000036580 0.000046233 13 6 0.000068545 0.000030769 -0.000029701 14 6 -0.000230836 -0.000001751 -0.000029058 15 6 0.000064165 -0.000002683 -0.000015990 16 6 0.000114041 0.000110745 0.000058673 17 6 0.000028529 0.000154921 0.000004044 18 6 -0.000044528 -0.000055002 -0.000077042 19 6 -0.000439292 0.000503483 0.000298015 20 6 -0.000052068 0.000007713 -0.000044366 21 6 -0.000023072 0.000008807 0.000096998 22 6 -0.000057213 -0.000011221 0.000187522 23 6 0.000186963 -0.000197687 -0.000279465 24 6 0.000061964 -0.000039375 -0.000068749 25 6 0.000118381 0.000001384 -0.000049692 26 6 -0.000052774 0.000076029 -0.000010802 27 6 -0.000058163 0.000042954 -0.000003144 28 6 0.000101185 -0.000030963 -0.000036222 29 6 -0.000131486 0.000027343 0.000073705 30 6 0.000013663 0.000012147 -0.000054242 31 6 0.000048073 -0.000067018 0.000004850 32 1 -0.000026640 -0.000014219 -0.000012907 33 1 -0.000000212 -0.000011974 0.000049955 34 1 0.000039994 0.000003609 -0.000044371 35 1 -0.000002396 -0.000081569 0.000037242 36 1 -0.000002015 0.000041890 0.000003905 37 1 0.000025948 -0.000047743 0.000011631 38 1 -0.000034429 0.000010076 -0.000013897 39 1 -0.000012914 0.000001444 -0.000034856 40 1 0.000005673 -0.000009348 0.000021384 41 1 0.000006986 -0.000013298 -0.000024687 42 1 -0.000004830 0.000009419 -0.000019280 43 1 0.000023641 -0.000001402 -0.000008214 44 1 0.000037188 -0.000062964 0.000044649 45 1 -0.000037050 0.000012655 -0.000058735 46 1 -0.000021101 -0.000025369 -0.000007335 47 1 0.000016593 0.000040105 0.000003940 48 1 -0.000014779 0.000013467 0.000011406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503483 RMS 0.000100486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617101 RMS 0.000064312 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.32D-07 DEPred=-4.13D-06 R= 1.53D-01 Trust test= 1.53D-01 RLast= 3.33D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00137 0.00232 0.00275 0.00663 0.00781 Eigenvalues --- 0.00927 0.01054 0.01245 0.01519 0.01555 Eigenvalues --- 0.01703 0.01761 0.01774 0.01929 0.02051 Eigenvalues --- 0.02056 0.02115 0.02117 0.02127 0.02150 Eigenvalues --- 0.02157 0.02159 0.02170 0.02184 0.02188 Eigenvalues --- 0.02196 0.02206 0.02229 0.02236 0.02254 Eigenvalues --- 0.02268 0.02285 0.02352 0.02422 0.02482 Eigenvalues --- 0.02572 0.02806 0.04302 0.04378 0.04964 Eigenvalues --- 0.05343 0.05397 0.05470 0.05584 0.05899 Eigenvalues --- 0.06457 0.07131 0.07956 0.09687 0.12832 Eigenvalues --- 0.15598 0.15903 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16181 0.16298 0.18005 Eigenvalues --- 0.18113 0.19454 0.20708 0.21976 0.22015 Eigenvalues --- 0.22370 0.22868 0.23220 0.23569 0.23720 Eigenvalues --- 0.24121 0.24347 0.24655 0.24902 0.24992 Eigenvalues --- 0.24999 0.25006 0.25231 0.25501 0.25804 Eigenvalues --- 0.26628 0.27055 0.28343 0.28845 0.29299 Eigenvalues --- 0.29881 0.32208 0.32995 0.34576 0.34692 Eigenvalues --- 0.34749 0.34844 0.34986 0.35201 0.35396 Eigenvalues --- 0.35624 0.35627 0.35648 0.35682 0.35732 Eigenvalues --- 0.35788 0.35937 0.36138 0.36239 0.36386 Eigenvalues --- 0.37281 0.37657 0.41164 0.41507 0.41972 Eigenvalues --- 0.42172 0.42773 0.43362 0.45181 0.46069 Eigenvalues --- 0.46259 0.46419 0.46696 0.46919 0.46993 Eigenvalues --- 0.47877 0.48197 0.48857 0.49235 0.50580 Eigenvalues --- 0.51250 0.51820 0.53289 0.54063 0.58915 Eigenvalues --- 0.63110 0.64251 1.31169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.22638590D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89450 0.76091 -0.18302 -0.25525 -0.08115 RFO-DIIS coefs: -0.03864 -0.05406 -0.04329 Iteration 1 RMS(Cart)= 0.00548173 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30499 0.00004 -0.00086 0.00045 -0.00041 3.30457 R2 3.25919 -0.00005 0.00014 -0.00019 -0.00004 3.25915 R3 2.58373 -0.00001 0.00007 -0.00001 0.00006 2.58378 R4 2.57334 -0.00000 0.00033 -0.00029 0.00003 2.57337 R5 2.67884 0.00014 0.00004 -0.00007 -0.00004 2.67880 R6 1.84518 -0.00005 0.00011 -0.00019 -0.00008 1.84511 R7 2.57132 -0.00010 -0.00011 0.00003 -0.00008 2.57124 R8 2.54819 0.00008 -0.00004 0.00013 0.00008 2.54828 R9 2.75269 0.00011 -0.00039 0.00032 -0.00007 2.75262 R10 2.49772 -0.00004 0.00013 -0.00007 0.00006 2.49778 R11 2.57346 0.00010 -0.00027 0.00019 -0.00008 2.57339 R12 2.50299 -0.00009 -0.00007 -0.00000 -0.00008 2.50291 R13 2.46277 -0.00002 0.00016 -0.00003 0.00013 2.46291 R14 2.61600 -0.00000 -0.00018 0.00013 -0.00005 2.61595 R15 2.18597 0.00021 -0.00019 0.00016 -0.00003 2.18594 R16 2.04018 -0.00003 0.00002 -0.00003 -0.00001 2.04018 R17 2.03832 -0.00004 0.00015 -0.00013 0.00001 2.03833 R18 2.95201 0.00004 -0.00061 0.00058 -0.00003 2.95197 R19 2.05817 -0.00008 0.00029 -0.00029 -0.00000 2.05817 R20 2.05685 -0.00006 0.00035 -0.00030 0.00006 2.05690 R21 2.97654 0.00004 -0.00099 0.00085 -0.00014 2.97639 R22 2.89666 0.00009 -0.00031 0.00047 0.00016 2.89683 R23 2.91486 -0.00001 0.00010 -0.00010 0.00000 2.91486 R24 2.85517 -0.00011 -0.00034 0.00021 -0.00013 2.85503 R25 2.06132 -0.00005 0.00033 -0.00035 -0.00002 2.06130 R26 2.06163 -0.00000 0.00002 -0.00002 -0.00000 2.06163 R27 2.06305 -0.00003 0.00016 -0.00018 -0.00002 2.06303 R28 2.06180 -0.00001 -0.00007 0.00009 0.00002 2.06182 R29 2.59080 0.00004 0.00016 -0.00004 0.00012 2.59092 R30 2.03733 -0.00000 -0.00005 0.00003 -0.00001 2.03732 R31 2.78381 0.00004 -0.00001 0.00005 0.00003 2.78385 R32 2.69952 -0.00012 0.00041 -0.00042 -0.00000 2.69952 R33 2.65478 0.00012 -0.00030 0.00037 0.00007 2.65485 R34 2.65319 0.00012 -0.00048 0.00050 0.00003 2.65321 R35 2.61893 -0.00003 0.00009 -0.00020 -0.00011 2.61882 R36 2.04605 -0.00004 0.00006 -0.00009 -0.00003 2.04601 R37 2.65314 0.00009 -0.00040 0.00045 0.00005 2.65319 R38 2.04593 -0.00001 0.00000 0.00002 0.00002 2.04596 R39 2.65066 0.00008 -0.00028 0.00026 -0.00002 2.65064 R40 2.62161 -0.00002 0.00020 -0.00021 -0.00002 2.62159 R41 2.04619 0.00000 -0.00003 0.00007 0.00003 2.04622 R42 2.04403 -0.00002 0.00003 -0.00005 -0.00003 2.04400 R43 2.64330 0.00001 -0.00006 0.00002 -0.00004 2.64326 R44 2.63852 -0.00003 0.00003 0.00006 0.00008 2.63861 R45 2.61560 0.00001 -0.00008 0.00012 0.00004 2.61564 R46 2.04133 0.00000 -0.00004 0.00002 -0.00002 2.04131 R47 2.61526 0.00005 -0.00026 0.00020 -0.00006 2.61520 R48 2.63126 -0.00008 0.00035 -0.00031 0.00004 2.63130 R49 2.04488 0.00002 -0.00009 0.00008 -0.00001 2.04486 R50 2.61624 0.00002 -0.00009 0.00002 -0.00007 2.61618 R51 2.04558 -0.00002 0.00005 -0.00004 0.00001 2.04559 A1 1.55983 -0.00006 -0.00005 0.00008 0.00003 1.55986 A2 1.87205 0.00007 0.00068 -0.00044 0.00024 1.87229 A3 1.90583 0.00010 0.00014 -0.00010 0.00003 1.90586 A4 2.11694 -0.00010 0.00073 -0.00022 0.00050 2.11744 A5 2.26039 -0.00000 -0.00087 0.00033 -0.00055 2.25984 A6 1.79588 -0.00015 -0.00033 0.00025 -0.00008 1.79579 A7 1.79364 -0.00013 -0.00018 0.00016 -0.00002 1.79362 A8 1.96666 -0.00009 0.00010 -0.00023 -0.00013 1.96653 A9 2.00149 0.00017 0.00033 -0.00025 0.00008 2.00156 A10 2.12628 -0.00009 -0.00021 0.00009 -0.00012 2.12616 A11 2.15539 -0.00008 -0.00012 0.00017 0.00004 2.15543 A12 1.92794 0.00001 0.00005 -0.00005 -0.00001 1.92793 A13 2.15098 -0.00003 0.00053 -0.00041 0.00012 2.15111 A14 2.20421 0.00002 -0.00056 0.00045 -0.00011 2.20410 A15 1.98725 0.00000 0.00038 -0.00004 0.00033 1.98758 A16 1.89095 0.00002 -0.00107 0.00073 -0.00034 1.89062 A17 1.85492 0.00002 0.00027 0.00015 0.00042 1.85534 A18 1.92843 0.00001 -0.00026 0.00008 -0.00018 1.92825 A19 1.90802 -0.00003 0.00012 -0.00028 -0.00016 1.90786 A20 1.89079 -0.00002 0.00060 -0.00068 -0.00008 1.89071 A21 1.91387 -0.00004 -0.00027 0.00020 -0.00007 1.91380 A22 1.92486 -0.00006 0.00037 -0.00059 -0.00023 1.92463 A23 1.86691 0.00009 0.00019 -0.00002 0.00016 1.86708 A24 1.89993 0.00004 -0.00044 0.00045 0.00001 1.89994 A25 1.92541 0.00000 0.00028 -0.00008 0.00020 1.92562 A26 1.93281 -0.00003 -0.00011 0.00003 -0.00007 1.93274 A27 1.96069 0.00002 0.00052 -0.00060 -0.00009 1.96060 A28 1.93576 -0.00018 -0.00028 -0.00011 -0.00039 1.93537 A29 1.87773 0.00009 -0.00065 0.00091 0.00026 1.87800 A30 1.91275 0.00011 -0.00083 0.00079 -0.00004 1.91271 A31 1.89231 -0.00006 0.00055 -0.00048 0.00007 1.89238 A32 1.88212 0.00002 0.00076 -0.00053 0.00022 1.88235 A33 1.93556 0.00006 -0.00031 0.00025 -0.00005 1.93551 A34 1.91823 -0.00004 0.00035 -0.00037 -0.00002 1.91821 A35 1.93352 -0.00002 0.00012 -0.00005 0.00007 1.93358 A36 1.89235 -0.00000 -0.00010 0.00007 -0.00003 1.89232 A37 1.89635 0.00000 -0.00024 0.00020 -0.00004 1.89631 A38 1.88662 0.00001 0.00018 -0.00011 0.00008 1.88670 A39 1.97962 0.00010 0.00019 -0.00004 0.00014 1.97977 A40 2.13745 0.00002 0.00095 -0.00031 0.00063 2.13808 A41 2.16586 -0.00011 -0.00112 0.00037 -0.00076 2.16510 A42 1.93075 0.00004 0.00013 -0.00017 -0.00004 1.93071 A43 2.10091 -0.00004 -0.00029 0.00008 -0.00021 2.10071 A44 2.25135 -0.00000 0.00014 0.00011 0.00025 2.25161 A45 1.98784 0.00002 -0.00035 0.00035 -0.00000 1.98783 A46 2.09016 0.00000 0.00005 -0.00012 -0.00007 2.09009 A47 2.20507 -0.00002 0.00031 -0.00024 0.00007 2.20514 A48 2.11489 -0.00001 0.00019 -0.00013 0.00006 2.11496 A49 2.09799 0.00000 0.00018 -0.00016 0.00003 2.09801 A50 2.07030 0.00001 -0.00038 0.00029 -0.00009 2.07021 A51 2.11106 0.00001 0.00023 -0.00015 0.00008 2.11114 A52 2.09933 0.00003 -0.00019 0.00035 0.00016 2.09949 A53 2.07269 -0.00004 -0.00004 -0.00019 -0.00023 2.07246 A54 2.09211 -0.00006 0.00033 -0.00033 0.00000 2.09212 A55 2.09716 -0.00001 0.00023 -0.00025 -0.00002 2.09714 A56 2.09389 0.00007 -0.00056 0.00058 0.00002 2.09390 A57 2.09620 -0.00016 0.00027 -0.00038 -0.00011 2.09608 A58 2.09702 0.00007 0.00044 -0.00027 0.00017 2.09719 A59 2.08996 0.00009 -0.00071 0.00065 -0.00005 2.08991 A60 2.09240 -0.00005 0.00051 -0.00046 0.00005 2.09245 A61 2.09343 0.00006 -0.00057 0.00057 -0.00001 2.09343 A62 2.09735 -0.00001 0.00007 -0.00011 -0.00005 2.09730 A63 2.11050 -0.00000 0.00002 -0.00001 0.00001 2.11051 A64 2.08537 0.00001 -0.00019 0.00023 0.00004 2.08541 A65 2.08729 -0.00001 0.00017 -0.00023 -0.00005 2.08723 A66 2.10070 0.00004 0.00009 -0.00006 0.00003 2.10073 A67 2.14905 0.00001 -0.00037 0.00035 -0.00002 2.14903 A68 2.03339 -0.00005 0.00028 -0.00028 -0.00001 2.03338 A69 2.09262 0.00004 -0.00034 0.00028 -0.00006 2.09256 A70 2.09075 0.00001 0.00003 -0.00007 -0.00004 2.09070 A71 2.09982 -0.00004 0.00032 -0.00021 0.00011 2.09992 A72 2.06417 -0.00000 -0.00012 0.00010 -0.00002 2.06416 A73 2.07113 0.00004 -0.00027 0.00021 -0.00006 2.07107 A74 2.14789 -0.00004 0.00039 -0.00032 0.00007 2.14796 A75 2.05483 0.00002 -0.00021 0.00020 -0.00001 2.05482 A76 2.10823 -0.00000 0.00009 -0.00012 -0.00002 2.10821 A77 2.12012 -0.00002 0.00011 -0.00008 0.00003 2.12016 A78 2.08074 -0.00000 0.00003 -0.00007 -0.00004 2.08069 A79 2.11685 -0.00002 0.00013 -0.00010 0.00004 2.11689 A80 2.08560 0.00002 -0.00016 0.00017 0.00000 2.08560 A81 2.08224 -0.00000 -0.00017 0.00013 -0.00004 2.08220 A82 2.04404 -0.00003 0.00032 -0.00033 -0.00001 2.04403 A83 2.15691 0.00004 -0.00015 0.00020 0.00005 2.15696 A84 3.13467 0.00062 0.00223 0.00696 0.00919 3.14386 A85 3.13846 0.00025 0.00212 0.00037 0.00250 3.14096 D1 -0.00180 0.00006 0.00186 -0.00235 -0.00049 -0.00229 D2 3.11666 0.00004 0.00154 -0.00126 0.00028 3.11694 D3 0.00827 -0.00007 -0.00202 0.00213 0.00012 0.00839 D4 -3.11507 -0.00003 -0.00127 0.00097 -0.00031 -3.11538 D5 1.32140 -0.00001 0.00401 -0.00117 0.00283 1.32424 D6 -0.77064 0.00000 0.00449 -0.00148 0.00301 -0.76763 D7 -2.87376 0.00002 0.00430 -0.00117 0.00313 -2.87062 D8 -0.00390 -0.00000 -0.00040 0.00024 -0.00016 -0.00405 D9 -3.13859 0.00000 0.00158 0.00007 0.00166 -3.13693 D10 0.00376 0.00000 0.00036 -0.00007 0.00029 0.00406 D11 -3.12731 0.00002 -0.00061 0.00046 -0.00015 -3.12747 D12 3.13772 -0.00000 -0.00184 0.00012 -0.00171 3.13600 D13 0.00664 0.00001 -0.00281 0.00065 -0.00216 0.00448 D14 -1.62158 0.00004 0.00355 0.00037 0.00393 -1.61766 D15 2.50853 0.00001 0.00443 -0.00025 0.00418 2.51271 D16 0.47983 0.00001 0.00411 0.00011 0.00421 0.48405 D17 1.52845 0.00004 0.00598 0.00016 0.00615 1.53460 D18 -0.62462 0.00001 0.00686 -0.00046 0.00640 -0.61822 D19 -2.65332 0.00002 0.00654 -0.00010 0.00644 -2.64688 D20 0.00290 0.00000 0.00033 -0.00035 -0.00002 0.00288 D21 3.13721 0.00000 0.00022 -0.00010 0.00012 3.13733 D22 -0.00074 0.00000 -0.00012 0.00032 0.00019 -0.00055 D23 -3.13491 -0.00000 -0.00001 0.00006 0.00005 -3.13487 D24 -0.00185 -0.00000 -0.00015 -0.00014 -0.00029 -0.00214 D25 3.12883 -0.00002 0.00087 -0.00069 0.00018 3.12901 D26 -0.00522 -0.00003 -0.00118 0.00190 0.00072 -0.00449 D27 -3.12324 -0.00002 -0.00088 0.00080 -0.00008 -3.12332 D28 0.01193 -0.00003 -0.00043 -0.00020 -0.00064 0.01130 D29 3.13800 -0.00001 0.00037 -0.00106 -0.00069 3.13731 D30 0.95450 0.00004 0.00144 -0.00019 0.00125 0.95575 D31 3.06171 -0.00003 0.00145 -0.00051 0.00093 3.06264 D32 -1.09732 -0.00004 0.00121 -0.00023 0.00097 -1.09635 D33 3.08705 0.00007 0.00012 0.00080 0.00092 3.08796 D34 -1.08893 -0.00000 0.00012 0.00048 0.00060 -1.08833 D35 1.03523 -0.00001 -0.00012 0.00076 0.00064 1.03587 D36 -1.11683 0.00004 0.00077 -0.00016 0.00061 -1.11622 D37 0.99038 -0.00003 0.00078 -0.00048 0.00030 0.99067 D38 3.11453 -0.00005 0.00054 -0.00020 0.00034 3.11487 D39 -1.09236 -0.00006 0.00104 -0.00073 0.00031 -1.09205 D40 1.05495 -0.00004 0.00012 -0.00021 -0.00010 1.05485 D41 3.10949 -0.00006 0.00048 -0.00037 0.00011 3.10960 D42 3.09038 0.00000 0.00143 -0.00089 0.00053 3.09091 D43 -1.04549 0.00002 0.00050 -0.00038 0.00012 -1.04537 D44 1.00905 0.00000 0.00087 -0.00054 0.00033 1.00938 D45 0.97073 -0.00001 0.00143 -0.00111 0.00032 0.97106 D46 3.11805 0.00001 0.00051 -0.00060 -0.00009 3.11796 D47 -1.11060 -0.00001 0.00088 -0.00076 0.00012 -1.11047 D48 -0.01388 -0.00003 -0.00106 -0.00054 -0.00161 -0.01549 D49 3.13757 -0.00004 -0.00023 -0.00186 -0.00209 3.13547 D50 2.06670 -0.00002 -0.00112 -0.00036 -0.00148 2.06522 D51 -1.06503 -0.00004 -0.00029 -0.00168 -0.00197 -1.06700 D52 -2.11192 0.00001 -0.00156 0.00017 -0.00139 -2.11331 D53 1.03953 -0.00001 -0.00072 -0.00115 -0.00187 1.03765 D54 1.03356 -0.00006 -0.00203 0.00177 -0.00026 1.03330 D55 3.12573 -0.00006 -0.00213 0.00178 -0.00035 3.12539 D56 -1.07370 -0.00009 -0.00160 0.00138 -0.00022 -1.07392 D57 -1.12663 0.00007 -0.00142 0.00176 0.00034 -1.12629 D58 0.96555 0.00008 -0.00151 0.00177 0.00025 0.96580 D59 3.04930 0.00005 -0.00099 0.00137 0.00038 3.04968 D60 3.10634 0.00002 -0.00218 0.00223 0.00005 3.10640 D61 -1.08467 0.00002 -0.00227 0.00224 -0.00003 -1.08470 D62 0.99908 -0.00000 -0.00175 0.00184 0.00009 0.99918 D63 2.32835 0.00003 -0.00486 0.00035 -0.00452 2.32383 D64 -0.83888 0.00001 -0.00520 0.00155 -0.00365 -0.84253 D65 -1.78010 0.00000 -0.00500 0.00006 -0.00493 -1.78503 D66 1.33585 -0.00001 -0.00533 0.00127 -0.00406 1.33179 D67 0.27648 0.00001 -0.00437 -0.00038 -0.00475 0.27173 D68 -2.89075 -0.00001 -0.00471 0.00083 -0.00388 -2.89463 D69 -0.01302 0.00007 0.00183 -0.00158 0.00025 -0.01277 D70 -3.13788 0.00005 0.00097 -0.00066 0.00031 -3.13757 D71 3.10831 0.00003 0.00100 -0.00028 0.00072 3.10902 D72 -0.01655 0.00001 0.00014 0.00063 0.00077 -0.01577 D73 2.87946 0.00004 0.00434 0.00303 0.00736 2.88683 D74 -0.26511 0.00004 0.00446 0.00274 0.00721 -0.25790 D75 -0.27976 0.00006 0.00524 0.00206 0.00730 -0.27245 D76 2.85886 0.00006 0.00536 0.00178 0.00714 2.86600 D77 3.12928 0.00000 0.00036 -0.00020 0.00016 3.12944 D78 -0.02781 0.00001 0.00009 0.00050 0.00059 -0.02721 D79 -0.00938 0.00000 0.00023 0.00008 0.00031 -0.00906 D80 3.11672 0.00002 -0.00003 0.00078 0.00075 3.11747 D81 -3.13128 -0.00000 -0.00025 0.00010 -0.00015 -3.13143 D82 0.00227 -0.00000 -0.00007 0.00001 -0.00005 0.00222 D83 0.00741 -0.00000 -0.00013 -0.00017 -0.00031 0.00711 D84 3.14096 -0.00000 0.00006 -0.00026 -0.00021 3.14075 D85 0.00530 0.00001 -0.00017 0.00009 -0.00009 0.00521 D86 3.13848 0.00000 -0.00024 0.00033 0.00009 3.13857 D87 -3.12103 -0.00001 0.00008 -0.00060 -0.00052 -3.12155 D88 0.01215 -0.00001 0.00002 -0.00036 -0.00034 0.01181 D89 3.14003 -0.00001 -0.00012 0.00008 -0.00004 3.13999 D90 0.00090 -0.00001 0.00001 -0.00017 -0.00016 0.00074 D91 0.00684 -0.00001 -0.00006 -0.00016 -0.00022 0.00662 D92 -3.13230 -0.00001 0.00007 -0.00041 -0.00034 -3.13263 D93 3.14122 0.00001 0.00022 -0.00017 0.00005 3.14127 D94 0.00246 0.00001 -0.00007 0.00004 -0.00003 0.00243 D95 -0.00283 0.00001 0.00009 0.00008 0.00016 -0.00267 D96 3.14159 0.00001 -0.00021 0.00029 0.00008 -3.14151 D97 -0.00140 -0.00000 -0.00003 0.00009 0.00007 -0.00133 D98 -3.13494 -0.00000 -0.00021 0.00018 -0.00003 -3.13497 D99 3.13736 0.00000 0.00027 -0.00012 0.00015 3.13751 D100 0.00381 0.00000 0.00008 -0.00003 0.00005 0.00387 D101 -3.13313 -0.00000 0.00015 -0.00049 -0.00033 -3.13346 D102 0.01057 -0.00000 -0.00006 -0.00032 -0.00038 0.01019 D103 -0.00076 0.00001 -0.00063 0.00075 0.00012 -0.00064 D104 -3.14024 0.00001 -0.00084 0.00092 0.00007 -3.14017 D105 -0.00662 -0.00000 -0.00066 0.00108 0.00042 -0.00619 D106 3.13441 0.00001 0.00005 0.00030 0.00035 3.13476 D107 -3.13871 -0.00002 0.00015 -0.00019 -0.00005 -3.13876 D108 0.00232 -0.00001 0.00085 -0.00097 -0.00012 0.00220 D109 3.14065 -0.00000 0.00019 -0.00022 -0.00003 3.14062 D110 -0.00095 -0.00001 0.00014 -0.00019 -0.00005 -0.00100 D111 -0.00306 -0.00001 0.00040 -0.00039 0.00002 -0.00305 D112 3.13852 -0.00001 0.00035 -0.00035 -0.00000 3.13852 D113 -3.14043 -0.00000 0.00014 -0.00019 -0.00005 -3.14049 D114 0.00116 -0.00000 0.00008 -0.00006 0.00002 0.00119 D115 0.00116 0.00000 0.00019 -0.00023 -0.00003 0.00113 D116 -3.14042 0.00000 0.00013 -0.00009 0.00004 -3.14038 D117 0.00034 -0.00000 0.00000 0.00004 0.00004 0.00038 D118 -3.14074 0.00000 0.00007 0.00003 0.00010 -3.14064 D119 -3.14126 -0.00000 0.00006 -0.00010 -0.00004 -3.14129 D120 0.00085 0.00000 0.00013 -0.00010 0.00002 0.00087 D121 3.13890 0.00001 0.00014 -0.00018 -0.00003 3.13887 D122 -0.00214 0.00000 -0.00055 0.00058 0.00004 -0.00210 D123 -0.00319 0.00001 0.00008 -0.00017 -0.00009 -0.00329 D124 3.13895 0.00000 -0.00061 0.00059 -0.00002 3.13893 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.025450 0.001800 NO RMS Displacement 0.005480 0.001200 NO Predicted change in Energy=-5.296380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937691 8.062349 6.757016 2 9 0 -1.993399 10.800522 2.725288 3 9 0 2.434077 9.284732 -0.049998 4 8 0 1.112985 8.455593 4.495108 5 7 0 1.101973 11.300563 5.060425 6 7 0 2.114931 11.116600 5.950042 7 7 0 2.613240 12.803204 4.531666 8 7 0 -0.481000 7.372165 6.517105 9 7 0 3.727292 4.034970 11.954693 10 6 0 2.993538 12.036447 5.590864 11 6 0 1.421056 12.312459 4.228151 12 6 0 -0.100725 10.479867 5.102061 13 6 0 -0.038743 9.219898 4.180731 14 6 0 -1.340642 8.361858 4.403384 15 6 0 -1.396343 7.129974 3.476780 16 6 0 -1.453742 7.918260 5.843177 17 6 0 -2.154250 7.331269 8.108392 18 6 0 -0.849242 7.036504 7.808625 19 6 0 2.955031 4.543279 11.259495 20 6 0 0.131335 6.403075 8.707180 21 6 0 -0.095156 6.324666 10.091471 22 6 0 0.823764 5.715071 10.930801 23 6 0 2.003553 5.171019 10.398501 24 6 0 2.245194 5.248908 9.019012 25 6 0 1.317161 5.859434 8.188003 26 6 0 0.089976 9.639869 2.712077 27 6 0 1.214304 9.269786 1.966805 28 6 0 1.325072 9.662445 0.644160 29 6 0 0.363044 10.418775 -0.002104 30 6 0 -0.762289 10.795419 0.726329 31 6 0 -0.872603 10.404348 2.049778 32 1 0 3.931274 12.161797 6.110965 33 1 0 0.770160 12.657990 3.440495 34 1 0 0.927948 7.981837 5.328566 35 1 0 -2.197652 8.999158 4.181553 36 1 0 -2.698246 7.150587 9.021480 37 1 0 -0.989854 6.754722 10.523692 38 1 0 0.637372 5.664394 11.996105 39 1 0 3.153970 4.830338 8.604990 40 1 0 1.505531 5.911346 7.124159 41 1 0 1.991452 8.676814 2.426472 42 1 0 0.486961 10.704463 -1.038423 43 1 0 -1.550512 11.386365 0.277724 44 1 0 -0.951524 11.105408 4.835488 45 1 0 -0.219213 10.163680 6.136829 46 1 0 -0.535216 6.480508 3.640694 47 1 0 -2.303788 6.556381 3.675168 48 1 0 -1.409726 7.433893 2.428980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964284 0.000000 3 F 8.757028 5.440806 0.000000 4 O 4.656054 4.275580 4.805283 0.000000 5 N 5.448242 3.909506 5.652830 2.900614 0.000000 6 N 5.958913 5.232334 6.281566 3.194008 1.360641 7 N 7.631561 5.338058 5.779566 4.599329 2.195778 8 N 2.563053 5.330935 7.435215 2.793399 4.478843 9 N 9.362565 12.793785 13.166055 9.056595 10.354327 10 C 7.234144 5.882906 6.301131 4.190427 2.097834 11 C 6.592212 4.025302 5.338155 3.878349 1.348490 12 C 4.078191 3.055173 5.864919 2.437041 1.456626 13 C 4.047352 2.904715 4.900827 1.417559 2.530664 14 C 2.860045 3.031367 5.910398 2.457129 3.877378 15 C 3.742329 3.793961 5.635003 3.015126 5.113055 16 C 1.748705 4.280175 7.191097 2.948576 4.310958 17 C 1.724666 6.406200 9.561803 4.999474 5.970627 18 C 2.553401 6.427849 8.808669 4.104088 5.435260 19 C 8.208553 11.682156 12.274258 8.028466 9.355383 20 C 3.996905 7.722376 9.502354 4.787277 6.182747 21 C 4.713612 8.825943 10.863167 6.108988 7.176636 22 C 6.089231 10.056275 11.658196 7.000875 8.107802 23 C 6.784990 10.322071 11.237398 6.814073 8.177972 24 C 6.316199 9.401971 9.928267 5.659543 7.321195 25 C 5.000433 8.075607 8.991375 4.518761 6.279645 26 C 5.293096 2.384899 3.640053 2.372395 3.049062 27 C 6.453146 3.634255 2.357023 2.658100 3.702318 28 C 7.622235 4.079039 1.361769 4.041197 4.715569 29 C 7.882468 3.624530 2.361678 4.964012 5.191605 30 C 6.969306 2.347657 3.619615 4.816133 4.745001 31 C 5.648684 1.367278 4.073909 3.704031 3.710276 32 H 8.025306 6.958278 6.962512 4.928458 3.138519 33 H 6.772546 3.405725 5.131377 4.346249 2.139364 34 H 4.121907 4.822480 5.735408 0.976389 3.334086 35 H 2.838711 2.325369 6.280166 3.369584 4.117816 36 H 2.452843 7.311694 10.638938 6.059419 6.881419 37 H 4.437545 8.842551 11.398560 6.607474 7.408624 38 H 6.780805 10.920111 12.706045 8.017603 8.949074 39 H 7.139274 9.834095 9.760568 5.848010 7.657575 40 H 4.950134 7.449606 7.981883 3.679564 5.784939 41 H 6.589965 4.525314 2.588123 2.258296 3.822688 42 H 8.915037 4.508540 2.604589 6.005772 6.158695 43 H 7.413135 2.555373 4.516769 5.785324 5.469668 44 H 4.110637 2.373058 6.216520 3.376326 2.074978 45 H 3.491467 3.897681 6.788912 2.718007 2.048582 46 H 4.240940 4.650461 5.504686 2.710636 5.284785 47 H 3.488203 4.360200 6.615748 3.994201 6.002117 48 H 4.632659 3.429674 4.934142 3.417138 5.308887 6 7 8 9 10 6 N 0.000000 7 N 2.259366 0.000000 8 N 4.591428 6.558389 0.000000 9 N 9.423642 11.542286 7.642903 0.000000 10 C 1.321770 1.361779 5.889471 10.249895 0.000000 11 C 2.208268 1.324483 5.767463 11.555735 2.099016 12 C 2.456346 3.617852 3.435808 10.156229 3.498047 13 C 3.371388 4.471717 3.011371 10.074770 4.372202 14 C 4.682066 5.947705 2.487226 10.071156 5.804983 15 C 5.859971 7.026740 3.184350 10.378135 6.914758 16 C 4.793352 6.490229 1.303313 8.903577 6.066418 17 C 6.100255 8.090982 2.309465 7.762226 7.414605 18 C 5.374741 7.482116 1.384302 6.866131 6.684673 19 C 8.491444 10.658652 6.503781 1.156748 9.395873 20 C 5.809801 8.034701 2.471947 5.393066 7.045461 21 C 6.708096 8.956466 3.744626 4.829639 7.900629 22 C 7.459999 9.715595 4.891736 3.507360 8.554685 23 C 7.426381 9.645814 5.107180 2.585269 8.439642 24 C 6.623093 8.794266 4.266133 3.505494 7.640871 25 C 5.769117 7.953902 2.883338 4.829633 6.907305 26 C 4.094581 4.436717 4.466177 11.404864 4.739375 27 C 4.481968 4.584821 5.213469 11.553195 4.894271 28 C 5.557952 5.161051 6.557344 12.859521 5.734940 29 C 6.243726 5.594994 7.245297 13.965534 6.388869 30 C 5.972331 5.468637 6.732821 13.854103 6.269776 31 C 4.964345 4.905648 5.413362 12.642601 5.490909 32 H 2.101769 2.154716 6.524852 10.011797 1.079614 33 H 3.237610 2.146785 6.242666 12.473679 3.154966 34 H 3.409091 5.169220 1.941510 8.204855 4.557995 35 H 5.119520 6.143128 3.323974 10.962200 6.177356 36 H 6.951954 8.962275 3.352188 7.719997 8.248464 37 H 7.041587 9.245041 4.085695 5.629945 8.252080 38 H 8.274334 10.515917 5.846938 3.493472 9.337113 39 H 6.902568 8.969445 4.902363 3.490246 7.812727 40 H 5.370716 7.446190 2.539451 5.638357 6.487066 41 H 4.287581 4.673923 4.954635 10.739965 4.722784 42 H 7.187405 6.320734 8.314275 14.960046 7.211419 43 H 6.758952 6.118847 7.495834 14.773281 7.021428 44 H 3.262745 3.960096 4.121448 11.070930 4.123220 45 H 2.528078 4.191233 2.829434 9.326496 3.758605 46 H 5.818051 7.119206 3.011932 9.657754 6.864672 47 H 6.745052 7.995846 3.473423 10.549028 7.858923 48 H 6.195436 7.031006 4.192745 11.343758 7.111241 11 12 13 14 15 11 C 0.000000 12 C 2.537307 0.000000 13 C 3.420116 1.562118 0.000000 14 C 4.823373 2.551765 1.575039 0.000000 15 C 5.946465 3.942328 2.589673 1.542477 0.000000 16 C 5.493792 2.990274 2.541694 1.510818 2.494899 17 C 7.256123 4.813383 4.844461 3.930795 4.697528 18 C 6.768290 4.443255 4.311117 3.686963 4.367257 19 C 10.590234 9.082661 8.996797 8.946542 9.284185 20 C 7.526347 5.447107 5.334057 4.952394 5.497206 21 C 8.516518 6.493069 6.581975 6.168932 6.789385 22 C 9.423789 7.584997 7.654487 7.368670 7.905267 23 C 9.455829 7.788719 7.695782 7.570107 7.956571 24 C 8.574690 6.943254 6.662889 6.622136 6.893151 25 C 7.571839 5.734270 5.402724 5.258268 5.583278 26 C 3.348580 2.540470 1.532935 2.557440 3.015541 27 C 3.796616 3.608799 2.544423 3.645409 3.697878 28 C 4.458338 4.751205 3.816173 4.788457 4.673676 29 C 4.753997 5.125555 4.369765 5.151872 5.100421 30 C 4.396722 4.436696 3.865059 4.447184 4.626283 31 C 3.694194 3.149274 2.576665 3.151236 3.610008 32 H 3.141478 4.483726 5.304867 6.719261 7.787277 33 H 1.078638 2.874623 3.608704 4.882560 5.937509 34 H 4.495370 2.711020 1.945460 2.479290 3.091458 35 H 4.906646 2.727074 2.170164 1.090792 2.152359 36 H 8.160243 5.761342 5.898122 4.963574 5.695530 37 H 8.736976 6.637872 6.871307 6.337516 7.068593 38 H 10.254367 8.441648 8.612712 8.296882 8.880474 39 H 8.839788 7.401401 7.002552 7.094129 7.231336 40 H 7.026254 5.247888 4.689890 4.637706 4.817603 41 H 4.097477 3.845385 2.737528 3.887188 3.869498 42 H 5.585247 6.172630 5.451593 6.200097 6.058950 43 H 5.029288 5.118383 4.713012 5.119840 5.326781 44 H 2.730378 1.089138 2.194771 2.804496 4.224692 45 H 3.309198 1.088467 2.179361 2.740255 4.202959 46 H 6.179301 4.280099 2.835910 2.184006 1.090969 47 H 6.878422 4.720514 3.532753 2.172026 1.091707 48 H 5.920368 4.258733 2.852725 2.182696 1.091069 16 17 18 19 20 16 C 0.000000 17 C 2.442636 0.000000 18 C 2.237387 1.371055 0.000000 19 C 7.756564 6.618693 5.709393 0.000000 20 C 3.607045 2.538502 1.473148 4.236320 0.000000 21 C 4.736381 3.030795 2.507338 3.720384 1.404887 22 C 5.993747 4.409836 3.780624 2.454269 2.428435 23 C 6.344384 5.215228 4.280880 1.428523 2.807797 24 C 5.558192 4.951824 3.773071 2.453884 2.428526 25 C 4.173114 3.771383 2.494539 3.721417 1.404021 26 C 3.892401 6.283820 5.799521 10.355778 6.813209 27 C 4.896055 7.268019 6.585790 10.569962 7.404291 28 C 6.147663 8.558903 7.934277 11.897393 8.778428 29 C 6.612155 9.036017 8.597493 12.963930 9.593288 30 C 5.910861 8.272408 8.018474 12.800599 9.153428 31 C 4.572551 6.913265 6.671374 11.568137 7.831927 32 H 6.861320 8.022301 7.211381 9.246742 7.371754 33 H 5.760526 7.662596 7.300967 11.478631 8.201831 34 H 2.437481 4.201263 3.194174 7.149033 3.813413 35 H 2.117247 4.266591 4.338879 9.823557 5.713592 36 H 3.498531 1.078103 2.214237 6.615611 2.943482 37 H 4.845228 2.742608 2.733270 4.581921 2.163431 38 H 6.878314 5.068130 4.650559 2.677879 3.408629 39 H 6.196280 5.888843 4.639728 2.677382 3.408851 40 H 3.798147 4.047085 2.698042 4.590606 2.153176 41 H 4.911073 7.161114 6.302994 9.799842 6.933774 42 H 7.673700 10.100429 9.670037 13.974633 10.658574 43 H 6.558306 8.838985 8.725110 13.701352 9.935669 44 H 3.380173 5.138343 5.040435 9.979508 6.186641 45 H 2.579186 3.956510 3.601536 8.240536 4.568560 46 H 2.785992 4.827566 4.216562 8.601210 5.110731 47 H 2.697694 4.502920 4.408139 9.446152 5.592359 48 H 3.448665 5.728924 5.423342 10.265708 6.546240 21 22 23 24 25 21 C 0.000000 22 C 1.385819 0.000000 23 C 2.414487 1.404008 0.000000 24 C 2.790101 2.427491 1.402658 0.000000 25 C 2.415424 2.790560 2.414819 1.387286 0.000000 26 C 8.091990 9.137281 9.094697 7.981411 6.766346 27 C 8.740631 9.650998 9.408311 8.183142 7.095378 28 C 10.119758 11.029418 10.760131 9.511260 8.448226 29 C 10.901923 11.910731 11.764472 10.566482 9.422090 30 C 10.398971 11.508986 11.525393 10.420045 9.185023 31 C 9.050804 10.185261 10.264559 9.212461 7.945383 32 H 8.131953 8.628309 8.424373 7.686848 7.132142 33 H 9.224708 10.213309 10.295137 9.390957 8.310139 34 H 5.145699 6.044346 5.895920 4.777387 3.582242 35 H 6.819130 8.091139 8.423492 7.563350 6.185743 36 H 2.933105 4.255675 5.284107 5.296601 4.299448 37 H 1.082704 2.129747 3.388845 3.872606 3.402838 38 H 2.144805 1.082674 2.159214 3.408930 3.873215 39 H 3.872914 3.409107 2.157824 1.082815 2.146342 40 H 3.396760 3.872190 3.393734 2.139250 1.081639 41 H 8.284850 9.080696 8.708846 7.434817 6.448840 42 H 11.974808 12.971885 12.795402 11.576116 10.454209 43 H 11.137706 12.299952 12.397259 11.335161 10.066928 44 H 7.156411 8.328279 8.654281 7.875244 6.626201 45 H 5.512949 6.622695 6.930310 6.207678 5.009420 46 H 6.467648 7.455091 7.336762 6.178497 4.949248 47 H 6.789749 7.945666 8.104050 7.138585 5.827752 48 H 7.853168 8.956774 8.960153 7.846090 6.563626 26 27 28 29 30 26 C 0.000000 27 C 1.398752 0.000000 28 C 2.408786 1.384138 0.000000 29 C 2.836907 2.433397 1.383904 0.000000 30 C 2.450479 2.788057 2.376438 1.392426 0.000000 31 C 1.396290 2.376825 2.712187 2.395256 1.384422 32 H 5.715604 5.737571 6.551718 7.289719 7.272609 33 H 3.178411 3.721418 4.135299 4.126901 3.631014 34 H 3.208938 3.611406 4.992575 5.888449 5.652763 35 H 2.793405 4.076738 5.036137 5.106414 4.150348 36 H 7.333435 8.340713 9.626837 10.073609 9.265109 37 H 8.397109 9.187175 10.555514 11.227110 10.600346 38 H 10.114209 10.673264 12.055040 12.908773 12.461714 39 H 8.200371 8.218060 9.490466 10.634941 10.629797 40 H 5.947449 6.161350 7.489572 8.509161 8.362381 41 H 2.150502 1.080217 2.142934 3.403546 3.868083 42 H 3.918828 3.408625 2.149260 1.082096 2.164082 43 H 3.415776 3.870027 3.372707 2.162459 1.082477 44 H 2.782337 4.036046 4.983197 5.059827 4.125178 45 H 3.478348 4.499236 5.727606 6.171758 5.474262 46 H 3.351829 3.693616 4.750222 5.439374 5.211866 47 H 4.020640 4.760047 5.657143 5.962584 5.388999 48 H 2.682458 3.235683 3.953625 4.238208 3.823356 31 32 33 34 35 31 C 0.000000 32 H 6.531394 0.000000 33 H 3.116354 4.167765 0.000000 34 H 4.456567 5.206167 5.045405 0.000000 35 H 2.876591 7.161609 4.769079 3.481373 0.000000 36 H 7.907246 8.805331 8.573722 5.241933 5.205065 37 H 9.227173 8.539679 9.387113 5.672134 6.835129 38 H 11.120998 9.364876 11.051085 7.064775 8.956854 39 H 9.500194 7.782972 9.676089 5.061826 8.098501 40 H 7.182752 6.780777 7.721875 2.800837 5.648635 41 H 3.365871 5.429872 4.285973 3.167994 4.553329 42 H 3.387547 8.068511 4.894607 6.938712 6.112558 43 H 2.136374 8.042262 4.123793 6.576061 4.621410 44 H 2.873655 5.156018 2.705681 3.678619 2.533131 45 H 4.145941 4.606484 3.804032 2.594167 3.015532 46 H 4.247512 7.637331 6.317069 2.691422 3.065913 47 H 4.415544 8.730968 6.836216 3.899971 2.496968 48 H 3.042351 8.027228 5.750327 3.764647 2.478386 36 37 38 39 40 36 H 0.000000 37 H 2.309102 0.000000 38 H 4.709938 2.450445 0.000000 39 H 6.309156 4.955396 4.304483 0.000000 40 H 4.775697 4.300588 4.954851 2.465521 0.000000 41 H 8.235093 8.840113 10.123541 7.370272 5.472860 42 H 11.134506 12.307069 13.975831 11.602315 9.520463 43 H 9.783270 11.258167 13.223019 11.595560 9.283798 44 H 6.017821 7.161397 9.132560 8.392898 6.184935 45 H 4.852374 5.608872 7.436963 6.776040 4.693816 46 H 5.837856 6.903445 8.476668 6.401359 4.077146 47 H 5.393675 6.976249 8.870404 7.554436 5.179047 48 H 6.723213 8.133998 9.942415 8.108571 5.732502 41 42 43 44 45 41 H 0.000000 42 H 4.287232 0.000000 43 H 4.950181 2.519628 0.000000 44 H 4.512487 6.060761 4.605533 0.000000 45 H 4.567775 7.230172 6.131593 1.765395 0.000000 46 H 3.561200 6.385983 6.033890 4.794846 4.460527 47 H 4.950209 6.871158 5.953049 4.885551 4.839197 48 H 3.621170 5.130004 4.502195 4.413757 4.755755 46 47 48 46 H 0.000000 47 H 1.770535 0.000000 48 H 1.772558 1.767019 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255097 0.0705873 0.0649093 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 3100.7894546521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.009112 0.001244 -0.000736 Rot= 1.000000 -0.000021 -0.000113 0.000218 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3608 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3608. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 1528. Error on total polarization charges = 0.02216 SCF Done: E(RB3LYP) = -1795.82693304 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000147656 -0.000145004 0.000006238 2 9 0.000013897 0.000003721 -0.000018527 3 9 0.000007498 -0.000007249 0.000018295 4 8 0.000048910 -0.000099990 0.000116676 5 7 0.000190777 0.000141256 -0.000005638 6 7 -0.000003425 -0.000074977 0.000096904 7 7 0.000022119 0.000149777 -0.000124027 8 7 -0.000013262 -0.000050811 -0.000066952 9 7 0.000085778 -0.000131660 0.000223010 10 6 -0.000170284 -0.000143838 0.000011575 11 6 0.000082872 0.000035186 -0.000062918 12 6 -0.000096875 -0.000005810 0.000034878 13 6 0.000105974 0.000032817 -0.000066378 14 6 -0.000297283 -0.000018328 -0.000026248 15 6 0.000069380 -0.000000486 -0.000018116 16 6 0.000232184 0.000129781 0.000040752 17 6 0.000047129 0.000165488 -0.000016537 18 6 -0.000042718 -0.000067210 -0.000025746 19 6 -0.000078473 0.000204271 -0.000388842 20 6 -0.000069896 0.000013794 -0.000024706 21 6 -0.000057847 0.000021220 0.000084712 22 6 -0.000037864 0.000000525 0.000129993 23 6 -0.000053622 -0.000040616 0.000102276 24 6 0.000155876 -0.000076290 -0.000059920 25 6 0.000098833 -0.000002385 -0.000016780 26 6 -0.000087027 0.000081528 0.000011775 27 6 -0.000064772 0.000069752 -0.000002446 28 6 0.000132259 -0.000044611 -0.000030489 29 6 -0.000156610 0.000031232 0.000077868 30 6 0.000025915 0.000011116 -0.000071695 31 6 0.000072306 -0.000054769 0.000058807 32 1 -0.000021724 -0.000009206 -0.000015560 33 1 -0.000027679 -0.000026851 0.000058090 34 1 0.000036311 0.000004362 0.000011075 35 1 0.000008649 -0.000085580 0.000050399 36 1 0.000009961 0.000042288 0.000006542 37 1 0.000018248 -0.000046146 -0.000002615 38 1 -0.000031179 0.000013741 -0.000022522 39 1 -0.000019132 0.000006258 -0.000026770 40 1 0.000008110 -0.000012149 0.000022311 41 1 0.000013901 -0.000025469 -0.000029402 42 1 -0.000006177 0.000011799 -0.000022963 43 1 0.000027489 -0.000001475 -0.000008825 44 1 0.000032194 -0.000046605 0.000045532 45 1 -0.000022602 0.000021548 -0.000064014 46 1 -0.000027438 -0.000026565 -0.000010867 47 1 0.000007414 0.000038194 0.000002076 48 1 -0.000020440 0.000014427 0.000019718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388842 RMS 0.000082615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248910 RMS 0.000047442 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.09D-06 DEPred=-5.30D-06 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 7.1352D-01 7.6824D-02 Trust test= 7.72D-01 RLast= 2.56D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00096 0.00232 0.00277 0.00662 0.00801 Eigenvalues --- 0.00932 0.01063 0.01253 0.01534 0.01577 Eigenvalues --- 0.01713 0.01761 0.01836 0.01928 0.02050 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02164 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02236 0.02253 0.02268 Eigenvalues --- 0.02284 0.02334 0.02413 0.02480 0.02528 Eigenvalues --- 0.02704 0.03737 0.04310 0.04391 0.05022 Eigenvalues --- 0.05373 0.05464 0.05554 0.05626 0.05964 Eigenvalues --- 0.06879 0.07959 0.08544 0.09697 0.12842 Eigenvalues --- 0.15635 0.15931 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16044 0.16195 0.16323 0.17945 Eigenvalues --- 0.18171 0.19398 0.20764 0.22028 0.22175 Eigenvalues --- 0.22467 0.22899 0.23286 0.23595 0.23796 Eigenvalues --- 0.24122 0.24315 0.24666 0.24971 0.24999 Eigenvalues --- 0.25005 0.25033 0.25484 0.25588 0.25912 Eigenvalues --- 0.26594 0.26945 0.28342 0.28948 0.29328 Eigenvalues --- 0.29849 0.32247 0.33834 0.34576 0.34725 Eigenvalues --- 0.34750 0.34853 0.34974 0.35187 0.35446 Eigenvalues --- 0.35618 0.35645 0.35670 0.35700 0.35753 Eigenvalues --- 0.35813 0.35946 0.36126 0.36239 0.36529 Eigenvalues --- 0.37737 0.37932 0.41268 0.41573 0.42164 Eigenvalues --- 0.42335 0.42756 0.43707 0.45183 0.46086 Eigenvalues --- 0.46257 0.46418 0.46665 0.46862 0.47046 Eigenvalues --- 0.47996 0.48167 0.48637 0.49237 0.50584 Eigenvalues --- 0.51394 0.52229 0.53638 0.54012 0.58998 Eigenvalues --- 0.64221 0.64481 1.32041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.60975663D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01197 0.16674 0.32581 -0.19552 -0.21124 RFO-DIIS coefs: -0.02706 -0.02050 -0.01077 -0.03944 Iteration 1 RMS(Cart)= 0.00571621 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30457 0.00008 -0.00068 0.00038 -0.00030 3.30427 R2 3.25915 -0.00005 0.00003 -0.00013 -0.00009 3.25905 R3 2.58378 -0.00002 0.00004 -0.00001 0.00003 2.58381 R4 2.57337 -0.00000 0.00028 -0.00022 0.00006 2.57343 R5 2.67880 0.00015 -0.00004 0.00011 0.00007 2.67887 R6 1.84511 0.00000 0.00004 -0.00008 -0.00004 1.84507 R7 2.57124 -0.00008 0.00006 -0.00014 -0.00008 2.57116 R8 2.54828 0.00004 -0.00013 0.00018 0.00005 2.54833 R9 2.75262 0.00010 -0.00021 0.00023 0.00002 2.75264 R10 2.49778 -0.00006 0.00013 -0.00009 0.00003 2.49782 R11 2.57339 0.00013 -0.00021 0.00022 0.00001 2.57340 R12 2.50291 -0.00005 0.00012 -0.00016 -0.00004 2.50287 R13 2.46291 -0.00002 0.00017 -0.00004 0.00013 2.46304 R14 2.61595 0.00002 -0.00009 0.00007 -0.00001 2.61594 R15 2.18594 0.00025 -0.00012 0.00016 0.00003 2.18597 R16 2.04018 -0.00003 0.00006 -0.00008 -0.00002 2.04016 R17 2.03833 -0.00003 0.00010 -0.00011 -0.00001 2.03832 R18 2.95197 0.00002 -0.00033 0.00031 -0.00001 2.95196 R19 2.05817 -0.00006 0.00014 -0.00020 -0.00006 2.05811 R20 2.05690 -0.00006 0.00021 -0.00022 -0.00001 2.05690 R21 2.97639 0.00015 -0.00066 0.00079 0.00013 2.97652 R22 2.89683 0.00004 -0.00005 0.00022 0.00017 2.89700 R23 2.91486 -0.00001 0.00004 -0.00005 -0.00001 2.91484 R24 2.85503 -0.00005 -0.00014 0.00005 -0.00009 2.85494 R25 2.06130 -0.00007 0.00016 -0.00024 -0.00009 2.06121 R26 2.06163 -0.00001 0.00002 -0.00002 -0.00000 2.06163 R27 2.06303 -0.00003 0.00007 -0.00011 -0.00004 2.06298 R28 2.06182 -0.00001 -0.00001 0.00001 0.00000 2.06183 R29 2.59092 0.00001 0.00012 -0.00003 0.00009 2.59101 R30 2.03732 -0.00001 -0.00002 0.00000 -0.00002 2.03730 R31 2.78385 0.00004 -0.00003 0.00009 0.00006 2.78391 R32 2.69952 -0.00013 0.00021 -0.00032 -0.00011 2.69941 R33 2.65485 0.00010 -0.00012 0.00025 0.00013 2.65498 R34 2.65321 0.00013 -0.00021 0.00034 0.00013 2.65334 R35 2.61882 0.00000 -0.00003 -0.00007 -0.00010 2.61872 R36 2.04601 -0.00003 0.00002 -0.00008 -0.00006 2.04595 R37 2.65319 0.00010 -0.00015 0.00029 0.00013 2.65332 R38 2.04596 -0.00002 0.00002 -0.00002 0.00001 2.04596 R39 2.65064 0.00006 -0.00015 0.00016 0.00001 2.65065 R40 2.62159 -0.00000 0.00006 -0.00009 -0.00002 2.62157 R41 2.04622 -0.00001 0.00001 0.00001 0.00002 2.04625 R42 2.04400 -0.00002 0.00001 -0.00005 -0.00004 2.04396 R43 2.64326 0.00002 -0.00003 0.00001 -0.00002 2.64324 R44 2.63861 -0.00006 0.00008 -0.00005 0.00003 2.63863 R45 2.61564 0.00000 -0.00002 0.00006 0.00004 2.61568 R46 2.04131 0.00001 -0.00005 0.00004 -0.00001 2.04131 R47 2.61520 0.00007 -0.00019 0.00018 -0.00001 2.61519 R48 2.63130 -0.00009 0.00021 -0.00023 -0.00002 2.63128 R49 2.04486 0.00002 -0.00006 0.00007 0.00001 2.04487 R50 2.61618 0.00004 -0.00009 0.00005 -0.00004 2.61614 R51 2.04559 -0.00002 0.00003 -0.00004 -0.00001 2.04558 A1 1.55986 -0.00005 0.00009 -0.00007 0.00002 1.55988 A2 1.87229 0.00006 0.00003 0.00021 0.00024 1.87253 A3 1.90586 0.00010 -0.00016 0.00026 0.00009 1.90595 A4 2.11744 -0.00009 0.00094 -0.00050 0.00044 2.11788 A5 2.25984 -0.00001 -0.00078 0.00025 -0.00054 2.25930 A6 1.79579 -0.00013 0.00032 -0.00044 -0.00012 1.79567 A7 1.79362 -0.00013 0.00031 -0.00038 -0.00007 1.79355 A8 1.96653 -0.00004 0.00001 -0.00012 -0.00012 1.96642 A9 2.00156 0.00014 -0.00040 0.00052 0.00012 2.00168 A10 2.12616 -0.00007 0.00016 -0.00029 -0.00013 2.12603 A11 2.15543 -0.00007 0.00024 -0.00023 0.00001 2.15545 A12 1.92793 0.00001 -0.00006 0.00004 -0.00002 1.92791 A13 2.15111 -0.00006 0.00030 -0.00033 -0.00003 2.15108 A14 2.20410 0.00005 -0.00023 0.00028 0.00005 2.20415 A15 1.98758 -0.00005 0.00021 -0.00002 0.00019 1.98777 A16 1.89062 0.00002 -0.00091 0.00055 -0.00036 1.89026 A17 1.85534 0.00003 0.00058 -0.00003 0.00056 1.85590 A18 1.92825 0.00002 -0.00031 0.00015 -0.00016 1.92809 A19 1.90786 0.00000 0.00021 -0.00027 -0.00006 1.90779 A20 1.89071 -0.00002 0.00026 -0.00042 -0.00016 1.89055 A21 1.91380 -0.00000 -0.00006 0.00005 -0.00002 1.91379 A22 1.92463 -0.00004 0.00000 -0.00014 -0.00014 1.92449 A23 1.86708 0.00005 0.00017 0.00004 0.00021 1.86729 A24 1.89994 0.00003 -0.00017 0.00018 0.00001 1.89994 A25 1.92562 -0.00006 0.00012 -0.00022 -0.00010 1.92552 A26 1.93274 0.00003 -0.00006 0.00010 0.00003 1.93277 A27 1.96060 -0.00000 0.00017 -0.00025 -0.00009 1.96051 A28 1.93537 -0.00008 -0.00008 -0.00022 -0.00030 1.93507 A29 1.87800 0.00006 -0.00037 0.00075 0.00037 1.87837 A30 1.91271 0.00007 -0.00045 0.00050 0.00004 1.91275 A31 1.89238 -0.00004 0.00024 -0.00030 -0.00006 1.89233 A32 1.88235 -0.00001 0.00054 -0.00050 0.00004 1.88239 A33 1.93551 0.00007 -0.00024 0.00036 0.00011 1.93562 A34 1.91821 -0.00005 0.00017 -0.00032 -0.00014 1.91806 A35 1.93358 -0.00003 0.00014 -0.00012 0.00001 1.93360 A36 1.89232 -0.00001 -0.00006 0.00003 -0.00003 1.89229 A37 1.89631 0.00000 -0.00014 0.00018 0.00003 1.89634 A38 1.88670 0.00001 0.00014 -0.00013 0.00002 1.88671 A39 1.97977 0.00004 0.00008 0.00003 0.00011 1.97988 A40 2.13808 -0.00008 0.00085 -0.00043 0.00042 2.13850 A41 2.16510 0.00004 -0.00093 0.00039 -0.00054 2.16456 A42 1.93071 0.00005 -0.00005 0.00005 0.00001 1.93071 A43 2.10071 -0.00003 -0.00021 -0.00002 -0.00023 2.10048 A44 2.25161 -0.00002 0.00025 -0.00004 0.00022 2.25182 A45 1.98783 -0.00000 -0.00012 0.00012 -0.00001 1.98783 A46 2.09009 0.00002 -0.00003 0.00001 -0.00003 2.09006 A47 2.20514 -0.00002 0.00016 -0.00012 0.00004 2.20518 A48 2.11496 -0.00001 0.00010 -0.00006 0.00003 2.11499 A49 2.09801 0.00001 0.00010 -0.00006 0.00003 2.09805 A50 2.07021 0.00000 -0.00019 0.00013 -0.00007 2.07014 A51 2.11114 -0.00001 0.00012 -0.00008 0.00004 2.11118 A52 2.09949 0.00002 0.00000 0.00018 0.00019 2.09968 A53 2.07246 -0.00001 -0.00012 -0.00010 -0.00022 2.07224 A54 2.09212 -0.00004 0.00017 -0.00021 -0.00004 2.09208 A55 2.09714 -0.00002 0.00008 -0.00016 -0.00008 2.09706 A56 2.09390 0.00006 -0.00025 0.00038 0.00012 2.09403 A57 2.09608 0.00000 0.00015 -0.00017 -0.00002 2.09606 A58 2.09719 -0.00009 0.00021 -0.00026 -0.00006 2.09713 A59 2.08991 0.00009 -0.00036 0.00043 0.00008 2.08999 A60 2.09245 -0.00007 0.00026 -0.00033 -0.00007 2.09238 A61 2.09343 0.00007 -0.00027 0.00039 0.00012 2.09355 A62 2.09730 0.00000 0.00001 -0.00006 -0.00005 2.09725 A63 2.11051 0.00003 0.00001 0.00006 0.00006 2.11058 A64 2.08541 0.00000 -0.00003 0.00009 0.00006 2.08547 A65 2.08723 -0.00003 0.00002 -0.00015 -0.00013 2.08711 A66 2.10073 0.00001 0.00013 -0.00008 0.00005 2.10079 A67 2.14903 0.00003 -0.00024 0.00025 0.00001 2.14904 A68 2.03338 -0.00004 0.00011 -0.00017 -0.00006 2.03332 A69 2.09256 0.00005 -0.00023 0.00024 0.00001 2.09257 A70 2.09070 0.00001 -0.00001 -0.00000 -0.00001 2.09069 A71 2.09992 -0.00006 0.00024 -0.00024 -0.00000 2.09992 A72 2.06416 0.00000 -0.00009 0.00007 -0.00002 2.06414 A73 2.07107 0.00006 -0.00020 0.00022 0.00002 2.07109 A74 2.14796 -0.00006 0.00029 -0.00029 0.00000 2.14796 A75 2.05482 0.00002 -0.00015 0.00015 0.00001 2.05483 A76 2.10821 -0.00000 0.00008 -0.00008 -0.00000 2.10820 A77 2.12016 -0.00002 0.00007 -0.00007 -0.00000 2.12015 A78 2.08069 0.00000 -0.00000 -0.00003 -0.00003 2.08066 A79 2.11689 -0.00003 0.00008 -0.00010 -0.00002 2.11688 A80 2.08560 0.00002 -0.00008 0.00013 0.00005 2.08565 A81 2.08220 0.00000 -0.00014 0.00010 -0.00004 2.08217 A82 2.04403 -0.00003 0.00017 -0.00020 -0.00004 2.04399 A83 2.15696 0.00003 -0.00003 0.00010 0.00007 2.15703 A84 3.14386 -0.00022 -0.00021 -0.00213 -0.00234 3.14152 A85 3.14096 0.00008 0.00029 0.00207 0.00236 3.14332 D1 -0.00229 0.00008 0.00093 0.00047 0.00140 -0.00089 D2 3.11694 0.00005 0.00080 0.00000 0.00080 3.11774 D3 0.00839 -0.00009 -0.00096 -0.00074 -0.00170 0.00669 D4 -3.11538 -0.00004 -0.00085 -0.00033 -0.00118 -3.11656 D5 1.32424 0.00001 0.00393 -0.00129 0.00263 1.32687 D6 -0.76763 -0.00000 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-0.00013 -0.00226 D25 3.12901 -0.00001 0.00070 -0.00062 0.00008 3.12910 D26 -0.00449 -0.00005 -0.00063 -0.00007 -0.00070 -0.00519 D27 -3.12332 -0.00001 -0.00053 0.00042 -0.00010 -3.12343 D28 0.01130 -0.00002 -0.00014 -0.00052 -0.00066 0.01064 D29 3.13731 0.00000 0.00017 -0.00041 -0.00024 3.13707 D30 0.95575 0.00003 0.00368 -0.00082 0.00286 0.95861 D31 3.06264 -0.00001 0.00354 -0.00086 0.00268 3.06532 D32 -1.09635 0.00000 0.00343 -0.00077 0.00266 -1.09368 D33 3.08796 0.00003 0.00240 0.00000 0.00240 3.09037 D34 -1.08833 -0.00000 0.00226 -0.00004 0.00222 -1.08611 D35 1.03587 0.00001 0.00216 0.00005 0.00221 1.03808 D36 -1.11622 0.00001 0.00266 -0.00059 0.00207 -1.11415 D37 0.99067 -0.00002 0.00252 -0.00063 0.00189 0.99256 D38 3.11487 -0.00001 0.00242 -0.00054 0.00188 3.11675 D39 -1.09205 -0.00004 0.00032 -0.00026 0.00006 -1.09200 D40 1.05485 -0.00002 -0.00021 0.00004 -0.00017 1.05468 D41 3.10960 -0.00004 0.00017 -0.00023 -0.00007 3.10954 D42 3.09091 -0.00004 0.00050 -0.00034 0.00016 3.09107 D43 -1.04537 -0.00001 -0.00003 -0.00004 -0.00007 -1.04543 D44 1.00938 -0.00003 0.00035 -0.00031 0.00004 1.00942 D45 0.97106 0.00001 0.00049 -0.00024 0.00025 0.97131 D46 3.11796 0.00003 -0.00004 0.00006 0.00003 3.11799 D47 -1.11047 0.00002 0.00034 -0.00021 0.00013 -1.11034 D48 -0.01549 0.00001 0.00002 0.00024 0.00025 -0.01523 D49 3.13547 0.00001 0.00023 -0.00013 0.00010 3.13557 D50 2.06522 -0.00000 0.00012 0.00019 0.00031 2.06553 D51 -1.06700 0.00000 0.00033 -0.00017 0.00015 -1.06685 D52 -2.11331 0.00001 -0.00006 0.00033 0.00028 -2.11303 D53 1.03765 0.00001 0.00016 -0.00004 0.00012 1.03778 D54 1.03330 -0.00003 -0.00102 0.00115 0.00013 1.03343 D55 3.12539 -0.00002 -0.00114 0.00121 0.00007 3.12546 D56 -1.07392 -0.00005 -0.00076 0.00077 0.00001 -1.07391 D57 -1.12629 0.00003 -0.00070 0.00124 0.00055 -1.12574 D58 0.96580 0.00004 -0.00082 0.00130 0.00049 0.96628 D59 3.04968 0.00001 -0.00044 0.00086 0.00042 3.05010 D60 3.10640 0.00002 -0.00122 0.00173 0.00051 3.10690 D61 -1.08470 0.00003 -0.00134 0.00179 0.00045 -1.08425 D62 0.99918 -0.00000 -0.00097 0.00135 0.00038 0.99956 D63 2.32383 0.00004 -0.00477 0.00174 -0.00304 2.32079 D64 -0.84253 0.00000 -0.00489 0.00121 -0.00368 -0.84622 D65 -1.78503 0.00003 -0.00494 0.00162 -0.00332 -1.78836 D66 1.33179 -0.00001 -0.00506 0.00109 -0.00397 1.32782 D67 0.27173 0.00001 -0.00460 0.00125 -0.00334 0.26839 D68 -2.89463 -0.00003 -0.00472 0.00073 -0.00399 -2.89862 D69 -0.01277 0.00008 0.00083 0.00087 0.00170 -0.01107 D70 -3.13757 0.00006 0.00050 0.00074 0.00124 -3.13632 D71 3.10902 0.00003 0.00071 0.00041 0.00112 3.11015 D72 -0.01577 0.00000 0.00038 0.00029 0.00067 -0.01511 D73 2.88683 0.00004 0.00532 0.00254 0.00786 2.89469 D74 -0.25790 0.00004 0.00535 0.00238 0.00773 -0.25017 D75 -0.27245 0.00006 0.00567 0.00268 0.00834 -0.26411 D76 2.86600 0.00006 0.00570 0.00252 0.00822 2.87422 D77 3.12944 0.00000 0.00029 -0.00008 0.00021 3.12966 D78 -0.02721 0.00002 0.00033 0.00049 0.00082 -0.02639 D79 -0.00906 0.00000 0.00026 0.00008 0.00034 -0.00873 D80 3.11747 0.00002 0.00029 0.00065 0.00094 3.11841 D81 -3.13143 -0.00000 -0.00025 0.00004 -0.00021 -3.13165 D82 0.00222 -0.00000 -0.00011 -0.00002 -0.00012 0.00209 D83 0.00711 -0.00000 -0.00022 -0.00012 -0.00033 0.00677 D84 3.14075 -0.00000 -0.00008 -0.00017 -0.00025 3.14051 D85 0.00521 0.00000 -0.00014 0.00006 -0.00008 0.00513 D86 3.13857 0.00000 -0.00006 0.00021 0.00015 3.13872 D87 -3.12155 -0.00001 -0.00018 -0.00050 -0.00068 -3.12223 D88 0.01181 -0.00001 -0.00010 -0.00036 -0.00046 0.01136 D89 3.13999 -0.00001 0.00001 -0.00009 -0.00007 3.13992 D90 0.00074 -0.00000 -0.00002 -0.00016 -0.00018 0.00056 D91 0.00662 -0.00001 -0.00007 -0.00023 -0.00030 0.00632 D92 -3.13263 -0.00001 -0.00010 -0.00030 -0.00041 -3.13304 D93 3.14127 0.00001 0.00003 0.00005 0.00008 3.14135 D94 0.00243 0.00001 -0.00010 0.00013 0.00003 0.00245 D95 -0.00267 0.00000 0.00006 0.00012 0.00018 -0.00248 D96 -3.14151 0.00000 -0.00006 0.00020 0.00014 -3.14137 D97 -0.00133 -0.00000 0.00006 0.00002 0.00008 -0.00125 D98 -3.13497 -0.00000 -0.00008 0.00007 -0.00001 -3.13498 D99 3.13751 -0.00000 0.00018 -0.00006 0.00013 3.13763 D100 0.00387 -0.00000 0.00005 -0.00001 0.00004 0.00390 D101 -3.13346 0.00000 -0.00009 -0.00010 -0.00019 -3.13366 D102 0.01019 0.00001 -0.00019 0.00015 -0.00004 0.01015 D103 -0.00064 -0.00000 -0.00029 0.00024 -0.00005 -0.00068 D104 -3.14017 0.00001 -0.00039 0.00050 0.00011 -3.14006 D105 -0.00619 0.00000 -0.00012 0.00046 0.00034 -0.00585 D106 3.13476 -0.00000 0.00019 0.00001 0.00021 3.13497 D107 -3.13876 0.00001 0.00009 0.00011 0.00019 -3.13856 D108 0.00220 0.00000 0.00040 -0.00034 0.00006 0.00226 D109 3.14062 0.00000 0.00006 -0.00004 0.00002 3.14064 D110 -0.00100 -0.00000 0.00009 -0.00012 -0.00003 -0.00102 D111 -0.00305 -0.00001 0.00017 -0.00029 -0.00013 -0.00318 D112 3.13852 -0.00001 0.00020 -0.00038 -0.00018 3.13834 D113 -3.14049 0.00000 0.00006 -0.00002 0.00004 -3.14044 D114 0.00119 -0.00000 0.00012 -0.00013 -0.00001 0.00118 D115 0.00113 0.00001 0.00003 0.00007 0.00009 0.00122 D116 -3.14038 0.00000 0.00009 -0.00005 0.00004 -3.14034 D117 0.00038 -0.00001 0.00007 -0.00015 -0.00008 0.00030 D118 -3.14064 -0.00001 0.00012 -0.00020 -0.00008 -3.14072 D119 -3.14129 0.00000 0.00000 -0.00004 -0.00003 -3.14132 D120 0.00087 -0.00000 0.00006 -0.00009 -0.00003 0.00084 D121 3.13887 -0.00000 0.00001 -0.00014 -0.00013 3.13874 D122 -0.00210 0.00000 -0.00029 0.00030 0.00001 -0.00209 D123 -0.00329 0.00000 -0.00004 -0.00009 -0.00013 -0.00342 D124 3.13893 0.00000 -0.00035 0.00035 0.00001 3.13894 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.027530 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-2.417986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935286 8.069527 6.760669 2 9 0 -1.991655 10.800251 2.724341 3 9 0 2.435951 9.280503 -0.048555 4 8 0 1.113752 8.456425 4.497664 5 7 0 1.101062 11.304203 5.057193 6 7 0 2.117906 11.120715 5.942398 7 7 0 2.605950 12.812548 4.526519 8 7 0 -0.480944 7.371915 6.518170 9 7 0 3.721974 4.023751 11.953675 10 6 0 2.992528 12.043940 5.582103 11 6 0 1.413930 12.319337 4.226463 12 6 0 -0.100136 10.481448 5.101801 13 6 0 -0.037795 9.220486 4.181866 14 6 0 -1.339802 8.362606 4.404996 15 6 0 -1.394909 7.129634 3.479817 16 6 0 -1.452961 7.920711 5.845257 17 6 0 -2.151844 7.338754 8.112146 18 6 0 -0.848449 7.038592 7.810497 19 6 0 2.952829 4.535366 11.257419 20 6 0 0.131250 6.402358 8.708083 21 6 0 -0.097696 6.317492 10.091659 22 6 0 0.820482 5.705542 10.929999 23 6 0 2.002050 5.165434 10.397446 24 6 0 2.246075 5.249445 9.018728 25 6 0 1.318713 5.862308 8.188713 26 6 0 0.091415 9.639032 2.712752 27 6 0 1.215807 9.267985 1.968074 28 6 0 1.326857 9.659178 0.644999 29 6 0 0.365035 10.414900 -0.002272 30 6 0 -0.760328 10.792574 0.725558 31 6 0 -0.870889 10.402970 2.049400 32 1 0 3.931964 12.170418 6.098835 33 1 0 0.758927 12.665104 3.442332 34 1 0 0.927575 7.981610 5.330240 35 1 0 -2.196967 8.999292 4.182230 36 1 0 -2.695016 7.161793 9.026443 37 1 0 -0.993996 6.743777 10.524215 38 1 0 0.632016 5.649826 11.994689 39 1 0 3.156121 4.833849 8.604471 40 1 0 1.508983 5.918924 7.125471 41 1 0 1.992725 8.675295 2.428482 42 1 0 0.489158 10.699397 -1.038900 43 1 0 -1.548348 11.383176 0.276159 44 1 0 -0.952175 11.105405 4.835604 45 1 0 -0.217046 10.166262 6.137050 46 1 0 -0.533899 6.480319 3.644923 47 1 0 -2.302444 6.556326 3.678491 48 1 0 -1.407807 7.432308 2.431648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963793 0.000000 3 F 8.756836 5.440798 0.000000 4 O 4.654631 4.275716 4.805769 0.000000 5 N 5.445830 3.906541 5.652075 2.902253 0.000000 6 N 5.959367 5.229444 6.275273 3.192808 1.360599 7 N 7.628431 5.332462 5.782347 4.604703 2.195770 8 N 2.563058 5.331874 7.434572 2.793146 4.483312 9 N 9.362410 12.796371 13.165896 9.057788 10.365116 10 C 7.233530 5.878405 6.296878 4.192382 2.097710 11 C 6.587774 4.020200 5.343671 3.884038 1.348517 12 C 4.075203 3.054799 5.865166 2.437052 1.456637 13 C 4.046034 2.904756 4.900967 1.417596 2.530824 14 C 2.860185 3.031770 5.910411 2.457095 3.877650 15 C 3.744349 3.794770 5.634814 3.014924 5.113219 16 C 1.748546 4.280428 7.190945 2.948053 4.311855 17 C 1.724616 6.405940 9.561135 4.997779 5.969835 18 C 2.553401 6.428529 8.807845 4.103090 5.438448 19 C 8.208590 11.683754 12.272266 8.028150 9.364240 20 C 3.996939 7.723559 9.501267 4.786662 6.188507 21 C 4.713496 8.829473 10.863827 6.110272 7.186805 22 C 6.089132 10.059672 11.658418 7.002021 8.118718 23 C 6.785071 10.323633 11.235702 6.813746 8.186243 24 C 6.316502 9.401549 9.924772 5.657464 7.325634 25 C 5.000763 8.074725 8.988039 4.516115 6.282357 26 C 5.292438 2.384899 3.640084 2.372687 3.047718 27 C 6.452662 3.634225 2.357053 2.658547 3.701623 28 C 7.621960 4.078999 1.361801 4.041665 4.714292 29 C 7.882276 3.624487 2.361714 4.964436 5.189488 30 C 6.969074 2.347628 3.619642 4.816487 4.742320 31 C 5.648252 1.367295 4.073884 3.704300 3.707780 32 H 8.025861 6.953692 6.955578 4.929483 3.138368 33 H 6.765936 3.399837 5.143368 4.353459 2.139365 34 H 4.120140 4.822588 5.735308 0.976368 3.338305 35 H 2.838649 2.326166 6.280330 3.369728 4.117666 36 H 2.452640 7.310922 10.638202 6.057444 6.879296 37 H 4.437398 8.848070 11.401007 6.610225 7.421259 38 H 6.780528 10.924737 12.707309 8.019629 8.962189 39 H 7.139640 9.832267 9.755318 5.844672 7.659760 40 H 4.950728 7.446594 7.976599 3.674301 5.783201 41 H 6.589393 4.525291 2.588134 2.258763 3.823133 42 H 8.914949 4.508502 2.604620 6.006212 6.156506 43 H 7.413011 2.555370 4.516781 5.785650 5.466616 44 H 4.105503 2.372988 6.218092 3.376292 2.074705 45 H 3.489130 3.898431 6.788569 2.717012 2.049002 46 H 4.242655 4.651273 5.504799 2.710520 5.285590 47 H 3.491431 4.360951 6.615467 3.993973 6.002251 48 H 4.634616 3.430683 4.933731 3.416943 5.308435 6 7 8 9 10 6 N 0.000000 7 N 2.259469 0.000000 8 N 4.597720 6.564760 0.000000 9 N 9.437975 11.560757 7.643260 0.000000 10 C 1.321787 1.361785 5.896528 10.269005 0.000000 11 C 2.208328 1.324462 5.772301 11.569513 2.098946 12 C 2.456619 3.617717 3.438068 10.161621 3.498091 13 C 3.370073 4.473374 3.011962 10.076851 4.372118 14 C 4.682575 5.948588 2.486888 10.071235 5.805763 15 C 5.859428 7.028368 3.182078 10.374742 6.915172 16 C 4.795889 6.491833 1.303383 8.903876 6.068990 17 C 6.102606 8.090472 2.309495 7.761979 7.416499 18 C 5.380779 7.487052 1.384295 6.866145 6.691215 19 C 8.503726 10.674131 6.503636 1.156766 9.412198 20 C 5.818824 8.043641 2.471951 5.393044 7.055928 21 C 6.722813 8.970298 3.745465 4.828895 7.916931 22 C 7.475531 9.731494 4.892314 3.506421 8.572810 23 C 7.438162 9.659754 5.107113 2.585232 8.454728 24 C 6.629633 8.803975 4.265478 3.506353 7.650670 25 C 5.773689 7.960809 2.882428 4.830207 6.914380 26 C 4.090558 4.436646 4.466388 11.406445 4.736371 27 C 4.476790 4.587163 5.213197 11.554007 4.891203 28 C 5.551962 5.161977 6.556970 12.860046 5.730318 29 C 6.237775 5.592885 7.245110 13.966406 6.383003 30 C 5.967188 5.464378 6.733002 13.855634 6.263854 31 C 4.960191 4.902101 5.413803 12.644504 5.486234 32 H 2.101703 2.154721 6.532627 10.034511 1.079606 33 H 3.237637 2.146786 6.246272 12.485815 3.154906 34 H 3.412566 5.176956 1.940833 8.206290 4.563989 35 H 5.120230 6.142269 3.324110 10.962902 6.177409 36 H 6.953317 8.959943 3.352267 7.719699 8.249060 37 H 7.059360 9.260774 4.087318 5.628700 8.270947 38 H 8.292690 10.534446 5.847779 3.491939 9.358310 39 H 6.905737 8.977305 4.901292 3.491936 7.819647 40 H 5.369272 7.448486 2.537677 5.639199 6.488352 41 H 4.282914 4.679173 4.954128 10.740412 4.721514 42 H 7.181146 6.318235 8.313997 14.960694 7.205021 43 H 6.754004 6.112843 7.496150 14.775040 7.014927 44 H 3.263529 3.958550 4.122140 11.075397 4.122958 45 H 2.529994 4.191174 2.832538 9.331637 3.759655 46 H 5.817537 7.122708 3.008870 9.653110 6.866020 47 H 6.745252 7.996987 3.470854 10.544487 7.859668 48 H 6.193575 7.031764 4.190750 11.340278 7.110236 11 12 13 14 15 11 C 0.000000 12 C 2.537016 0.000000 13 C 3.422335 1.562112 0.000000 14 C 4.823965 2.551823 1.575109 0.000000 15 C 5.948115 3.942325 2.589651 1.542469 0.000000 16 C 5.494313 2.990023 2.541453 1.510771 2.494891 17 C 7.253930 4.811259 4.843266 3.930731 4.698421 18 C 6.771258 4.444127 4.311008 3.686716 4.365970 19 C 10.601545 9.086699 8.997645 8.945956 9.280309 20 C 7.532652 5.449568 5.334517 4.952083 5.494803 21 C 8.526881 6.499017 6.584574 6.169559 6.786663 22 C 9.435670 7.591094 7.656942 7.369021 7.901974 23 C 9.466006 7.792500 7.696613 7.569633 7.953050 24 C 8.581471 6.944125 6.661866 6.620937 6.889950 25 C 7.576392 5.733987 5.401138 5.256967 5.580641 26 C 3.350284 2.540455 1.533027 2.557603 3.015730 27 C 3.801359 3.608940 2.544533 3.645468 3.697803 28 C 4.462164 4.751370 3.816301 4.788502 4.673628 29 C 4.754920 5.125659 4.369886 5.151931 5.100522 30 C 4.394854 4.436683 3.865175 4.447336 4.626636 31 C 3.692217 3.149186 2.576766 3.151476 3.610459 32 H 3.141409 4.483807 5.304324 6.720121 7.787446 33 H 1.078631 2.874053 3.612073 4.882917 5.939852 34 H 4.502305 2.712483 1.945640 2.478352 3.089313 35 H 4.905430 2.727471 2.170473 1.090746 2.152278 36 H 8.156195 5.758153 5.896522 4.963499 5.697049 37 H 8.749095 6.646182 6.875594 6.339166 7.066340 38 H 10.268354 8.449409 8.616174 8.297630 8.877009 39 H 8.845039 7.400492 7.000222 7.092322 7.228041 40 H 7.026989 5.244152 4.685898 4.635530 4.815516 41 H 4.104483 3.845633 2.737626 3.887173 3.869165 42 H 5.586005 6.172761 5.451720 6.200137 6.059020 43 H 5.025574 5.118325 4.713124 5.120022 5.327249 44 H 2.728211 1.089107 2.194626 2.803324 4.223852 45 H 3.308498 1.088463 2.179305 2.741126 4.203494 46 H 6.182747 4.280149 2.836008 2.184077 1.090967 47 H 6.879245 4.720441 3.532672 2.171897 1.091685 48 H 5.921707 4.258753 2.852679 2.182700 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.442519 0.000000 18 C 2.237350 1.371105 0.000000 19 C 7.756483 6.618867 5.709388 0.000000 20 C 3.607062 2.538602 1.473182 4.236280 0.000000 21 C 4.736980 3.030012 2.507452 3.720305 1.404956 22 C 5.994173 4.409353 3.780693 2.454265 2.428477 23 C 6.344374 5.215434 4.280931 1.428467 2.807814 24 C 5.557828 4.952656 3.773188 2.453802 2.428619 25 C 4.172647 3.772336 2.494650 3.721299 1.404089 26 C 3.892340 6.283068 5.799365 10.355985 6.813343 27 C 4.895919 7.267230 6.585230 10.569146 7.403770 28 C 6.147548 8.558272 7.933712 11.896247 8.777795 29 C 6.612087 9.035549 8.597172 12.963265 9.592989 30 C 5.910893 8.272054 8.018510 12.800791 9.153667 31 C 4.572631 6.912826 6.671565 11.568803 7.832448 32 H 6.864526 8.025653 7.219263 9.266266 7.384044 33 H 5.759840 7.658313 7.302202 11.488316 8.206345 34 H 2.436371 4.199415 3.192995 7.149104 3.812872 35 H 2.117201 4.266575 4.339029 9.823712 5.713844 36 H 3.498371 1.078095 2.214388 6.616156 2.943786 37 H 4.846490 2.740928 2.733563 4.581713 2.163581 38 H 6.878921 5.067197 4.650581 2.678014 3.408642 39 H 6.195612 5.889943 4.639813 2.677415 3.408929 40 H 3.797264 4.048593 2.698222 4.590415 2.153257 41 H 4.910856 7.160156 6.302154 9.798516 6.932873 42 H 7.673627 10.100023 9.669670 13.973704 10.658158 43 H 6.558400 8.838792 8.725337 13.701866 9.936143 44 H 3.378233 5.134452 5.039813 9.982693 6.187775 45 H 2.579754 3.954649 3.602973 8.244590 4.571488 46 H 2.785835 4.828120 4.214572 8.595941 5.107259 47 H 2.697785 4.504683 4.406831 9.441521 5.589577 48 H 3.448667 5.729782 5.422169 10.261659 6.543939 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.414472 1.404077 0.000000 24 C 2.790191 2.427611 1.402665 0.000000 25 C 2.415494 2.790602 2.414765 1.387274 0.000000 26 C 8.094236 9.139312 9.094951 7.979747 6.764322 27 C 8.742044 9.652118 9.407626 8.180577 7.092642 28 C 10.121048 11.030361 10.759175 9.508420 8.445348 29 C 10.903684 11.912180 11.763965 10.564028 9.419545 30 C 10.401408 11.511188 11.525661 10.418321 9.183061 31 C 9.053557 10.187816 10.265254 9.211179 7.943748 32 H 8.150923 8.649629 8.442300 7.698562 7.140652 33 H 9.232526 10.222741 10.303593 9.396797 8.313815 34 H 5.146997 6.045598 5.895924 4.775784 3.579846 35 H 6.820582 8.092353 8.423724 7.562651 6.184867 36 H 2.931485 4.254752 5.284650 5.298256 4.301217 37 H 1.082671 2.129536 3.388736 3.872671 3.402966 38 H 2.144709 1.082676 2.159354 3.409081 3.873261 39 H 3.873016 3.409272 2.157913 1.082826 2.146311 40 H 3.396844 3.872208 3.393624 2.139142 1.081615 41 H 8.285733 9.081265 8.707675 7.431822 6.445731 42 H 11.976429 12.973161 12.794671 11.573445 10.451528 43 H 11.140448 12.302486 12.397826 11.333702 10.065213 44 H 7.161031 8.333215 8.657066 7.875252 6.624978 45 H 5.519620 6.629242 6.934237 6.208553 5.009181 46 H 6.463528 7.450299 7.331885 6.174228 4.945719 47 H 6.785770 7.941087 8.099852 7.135482 5.825507 48 H 7.850795 8.953712 8.956550 7.842536 6.560687 26 27 28 29 30 26 C 0.000000 27 C 1.398742 0.000000 28 C 2.408802 1.384157 0.000000 29 C 2.836934 2.433411 1.383899 0.000000 30 C 2.450523 2.788069 2.376430 1.392414 0.000000 31 C 1.396304 2.376784 2.712131 2.395205 1.384403 32 H 5.711680 5.732784 6.545016 7.282056 7.265547 33 H 3.183547 3.731300 4.145263 4.133264 3.632543 34 H 3.208965 3.611371 4.992509 5.888382 5.652754 35 H 2.793801 4.076973 5.036347 5.106649 4.150707 36 H 7.332367 8.339733 9.626058 10.072950 9.264463 37 H 8.401165 9.190343 10.558638 11.230808 10.604764 38 H 10.117330 10.675434 12.057079 12.911401 12.465142 39 H 8.197228 8.213899 9.485947 10.630819 10.626487 40 H 5.943130 6.156371 7.484597 8.504536 8.358296 41 H 2.150484 1.080213 2.142946 3.403552 3.868090 42 H 3.918861 3.408644 2.149258 1.082101 2.164073 43 H 3.415823 3.870034 3.372687 2.162434 1.082472 44 H 2.783133 4.037200 4.984649 5.061313 4.126396 45 H 3.478353 4.498926 5.727425 6.171865 5.474639 46 H 3.352227 3.693829 4.750484 5.439765 5.212437 47 H 4.020733 4.759907 5.656996 5.962555 5.389224 48 H 2.682595 3.235423 3.953411 4.238253 3.823788 31 32 33 34 35 31 C 0.000000 32 H 6.526040 0.000000 33 H 3.116699 4.167719 0.000000 34 H 4.456610 5.211833 5.052500 0.000000 35 H 2.877110 7.161928 4.766858 3.480857 0.000000 36 H 7.906440 8.807614 8.567289 5.239960 5.204887 37 H 9.231865 8.561395 9.396165 5.674684 6.837782 38 H 11.124741 9.389827 11.062234 7.066785 8.958603 39 H 9.497414 7.791365 9.681052 5.059190 8.097078 40 H 7.178924 6.782772 7.722632 2.795633 5.646716 41 H 3.365836 5.426603 4.297526 3.167955 4.553474 42 H 3.387505 8.060030 4.900839 6.938625 6.112759 43 H 2.136384 8.034745 4.122076 6.576061 4.621796 44 H 2.874536 5.156046 2.702172 3.679160 2.532216 45 H 4.146376 4.607860 3.802399 2.594958 3.017156 46 H 4.248111 7.638248 6.321709 2.688879 3.065896 47 H 4.415876 8.731777 6.837027 3.897785 2.496590 48 H 3.042897 8.025652 5.753118 3.762656 2.478457 36 37 38 39 40 36 H 0.000000 37 H 2.304675 0.000000 38 H 4.708043 2.450089 0.000000 39 H 6.311354 4.955473 4.304707 0.000000 40 H 4.778287 4.300785 4.954873 2.465338 0.000000 41 H 8.233996 8.842633 10.125082 7.365665 5.467476 42 H 11.133945 12.310658 13.978305 11.597928 9.515772 43 H 9.782759 11.262947 13.226837 11.592518 9.279999 44 H 6.012712 7.168392 9.139228 8.391356 6.180645 45 H 4.849305 5.618209 7.445202 6.775031 4.689993 46 H 5.839143 6.899693 8.471580 6.397204 4.074646 47 H 5.396414 6.972167 8.865209 7.551697 5.178313 48 H 6.724686 8.132340 9.939309 8.104639 5.729745 41 42 43 44 45 41 H 0.000000 42 H 4.287242 0.000000 43 H 4.950183 2.519597 0.000000 44 H 4.513547 6.062349 4.606638 0.000000 45 H 4.567226 7.230299 6.132152 1.765266 0.000000 46 H 3.561106 6.386350 6.034540 4.794173 4.460636 47 H 4.949852 6.871089 5.953403 4.884287 4.839943 48 H 3.620587 5.130015 4.502803 4.413416 4.756304 46 47 48 46 H 0.000000 47 H 1.770496 0.000000 48 H 1.772579 1.767014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255333 0.0705328 0.0649053 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 3100.6781934761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-96222.chk" B after Tr= -0.008132 0.000425 0.000403 Rot= 1.000000 0.000012 -0.000077 0.000207 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1108 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1108 316. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82693521 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 -0.000134377 -0.000018916 0.000050149 2 9 0.000004730 -0.000007236 -0.000015827 3 9 -0.000010749 -0.000000798 0.000027111 4 8 0.000047241 -0.000068286 0.000022254 5 7 0.000099166 0.000158370 -0.000001633 6 7 0.000010396 -0.000044608 0.000066939 7 7 0.000025144 0.000125989 -0.000117052 8 7 -0.000086027 0.000012002 -0.000023833 9 7 0.000162808 -0.000059404 0.000138754 10 6 -0.000135702 -0.000143614 0.000050053 11 6 0.000099768 0.000007151 -0.000059513 12 6 -0.000090281 -0.000046361 0.000015586 13 6 0.000103197 0.000058296 -0.000075075 14 6 -0.000283839 -0.000041996 -0.000036335 15 6 0.000065413 0.000004384 -0.000019507 16 6 0.000293634 -0.000005462 -0.000014612 17 6 0.000019538 0.000055782 -0.000072323 18 6 -0.000006584 -0.000025070 0.000038180 19 6 -0.000235728 0.000065134 -0.000206914 20 6 -0.000049046 0.000021717 -0.000023186 21 6 -0.000041556 0.000000729 0.000039347 22 6 0.000007797 -0.000006063 0.000114381 23 6 0.000033612 0.000004999 0.000026800 24 6 0.000117157 -0.000052429 -0.000027063 25 6 0.000047185 0.000012178 -0.000011128 26 6 -0.000096207 0.000060073 0.000027695 27 6 -0.000063553 0.000065277 -0.000007384 28 6 0.000146386 -0.000057021 -0.000022654 29 6 -0.000141910 0.000033411 0.000062645 30 6 0.000032394 0.000005499 -0.000076734 31 6 0.000068935 -0.000054382 0.000101163 32 1 -0.000012918 -0.000001432 -0.000016891 33 1 -0.000035280 -0.000020791 0.000054116 34 1 0.000028874 0.000013407 0.000035751 35 1 0.000011196 -0.000041726 0.000036108 36 1 0.000013883 0.000025451 0.000002133 37 1 0.000009389 -0.000039811 -0.000007187 38 1 -0.000013409 0.000010105 -0.000024165 39 1 -0.000021584 0.000010039 -0.000012617 40 1 -0.000001174 -0.000005237 0.000014004 41 1 0.000020060 -0.000026083 -0.000025457 42 1 -0.000005731 0.000010667 -0.000019837 43 1 0.000023041 -0.000000391 -0.000006089 44 1 0.000024635 -0.000029189 0.000034890 45 1 0.000002905 0.000016720 -0.000046312 46 1 -0.000027867 -0.000020163 -0.000010915 47 1 -0.000005450 0.000023890 0.000000344 48 1 -0.000019512 0.000015200 0.000021841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293634 RMS 0.000069560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217785 RMS 0.000036878 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.17D-06 DEPred=-2.42D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 7.1352D-01 7.2677D-02 Trust test= 8.98D-01 RLast= 2.42D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00231 0.00287 0.00649 0.00814 Eigenvalues --- 0.00943 0.01069 0.01252 0.01547 0.01584 Eigenvalues --- 0.01759 0.01774 0.01921 0.02041 0.02056 Eigenvalues --- 0.02067 0.02118 0.02121 0.02147 0.02156 Eigenvalues --- 0.02158 0.02161 0.02188 0.02194 0.02200 Eigenvalues --- 0.02228 0.02231 0.02244 0.02261 0.02281 Eigenvalues --- 0.02286 0.02342 0.02454 0.02487 0.02518 Eigenvalues --- 0.02709 0.04261 0.04358 0.04884 0.05135 Eigenvalues --- 0.05377 0.05461 0.05596 0.05710 0.05982 Eigenvalues --- 0.06858 0.07972 0.08627 0.09702 0.12854 Eigenvalues --- 0.15674 0.15944 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16021 0.16070 0.16156 0.16361 0.17700 Eigenvalues --- 0.18153 0.19334 0.20894 0.22038 0.22152 Eigenvalues --- 0.22493 0.22889 0.23226 0.23610 0.23924 Eigenvalues --- 0.24189 0.24313 0.24641 0.24984 0.25000 Eigenvalues --- 0.25019 0.25022 0.25356 0.25597 0.25728 Eigenvalues --- 0.26760 0.27019 0.28321 0.28858 0.29529 Eigenvalues --- 0.30023 0.32201 0.34170 0.34579 0.34740 Eigenvalues --- 0.34793 0.34821 0.34998 0.35123 0.35465 Eigenvalues --- 0.35611 0.35646 0.35674 0.35707 0.35762 Eigenvalues --- 0.35796 0.35946 0.36129 0.36237 0.36704 Eigenvalues --- 0.37544 0.38518 0.41104 0.41496 0.42159 Eigenvalues --- 0.42269 0.42809 0.43653 0.45193 0.45673 Eigenvalues --- 0.46336 0.46423 0.46505 0.46793 0.47150 Eigenvalues --- 0.47982 0.48179 0.48503 0.49211 0.50607 Eigenvalues --- 0.51397 0.51839 0.53354 0.54214 0.59102 Eigenvalues --- 0.64294 0.64597 1.31247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.18849634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61935 -0.22204 -0.15052 -0.04761 -0.10015 RFO-DIIS coefs: -0.15616 0.02557 0.01289 0.03673 -0.01805 Iteration 1 RMS(Cart)= 0.00941678 RMS(Int)= 0.00002018 Iteration 2 RMS(Cart)= 0.00003945 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 3.30427 0.00010 -0.00053 0.00031 -0.00022 3.30405 R2 3.25905 -0.00004 -0.00011 -0.00005 -0.00016 3.25890 R3 2.58381 -0.00001 0.00007 -0.00000 0.00007 2.58388 R4 2.57343 -0.00002 0.00005 -0.00011 -0.00007 2.57336 R5 2.67887 0.00010 -0.00013 0.00016 0.00003 2.67890 R6 1.84507 0.00002 -0.00016 0.00006 -0.00010 1.84497 R7 2.57116 -0.00005 0.00008 -0.00019 -0.00010 2.57106 R8 2.54833 0.00002 -0.00003 0.00014 0.00011 2.54844 R9 2.75264 0.00008 -0.00010 0.00012 0.00002 2.75266 R10 2.49782 -0.00006 0.00011 -0.00010 0.00000 2.49782 R11 2.57340 0.00012 -0.00010 0.00019 0.00010 2.57350 R12 2.50287 -0.00003 0.00011 -0.00019 -0.00008 2.50279 R13 2.46304 -0.00005 0.00019 -0.00006 0.00013 2.46317 R14 2.61594 0.00003 -0.00003 0.00005 0.00001 2.61595 R15 2.18597 0.00022 -0.00003 0.00012 0.00009 2.18606 R16 2.04016 -0.00002 0.00006 -0.00008 -0.00002 2.04014 R17 2.03832 -0.00002 0.00004 -0.00006 -0.00002 2.03830 R18 2.95196 0.00001 -0.00002 0.00002 0.00000 2.95197 R19 2.05811 -0.00004 -0.00006 -0.00006 -0.00011 2.05800 R20 2.05690 -0.00005 0.00006 -0.00010 -0.00004 2.05686 R21 2.97652 0.00015 -0.00023 0.00065 0.00042 2.97694 R22 2.89700 -0.00004 0.00035 -0.00021 0.00014 2.89714 R23 2.91484 -0.00001 -0.00004 -0.00001 -0.00005 2.91480 R24 2.85494 -0.00001 -0.00012 0.00005 -0.00007 2.85488 R25 2.06121 -0.00004 -0.00006 -0.00007 -0.00013 2.06108 R26 2.06163 -0.00001 0.00000 -0.00003 -0.00003 2.06160 R27 2.06298 -0.00001 -0.00005 0.00000 -0.00005 2.06293 R28 2.06183 -0.00002 0.00005 -0.00005 -0.00000 2.06182 R29 2.59101 -0.00001 0.00016 -0.00004 0.00011 2.59113 R30 2.03730 -0.00001 -0.00000 -0.00003 -0.00003 2.03727 R31 2.78391 0.00004 0.00002 0.00010 0.00012 2.78404 R32 2.69941 -0.00009 -0.00006 -0.00014 -0.00020 2.69921 R33 2.65498 0.00006 0.00014 0.00007 0.00021 2.65519 R34 2.65334 0.00007 0.00012 0.00008 0.00020 2.65354 R35 2.61872 0.00003 -0.00020 0.00008 -0.00012 2.61860 R36 2.04595 -0.00003 -0.00005 -0.00005 -0.00010 2.04585 R37 2.65332 0.00005 0.00016 0.00003 0.00019 2.65351 R38 2.04596 -0.00002 0.00004 -0.00005 -0.00001 2.04595 R39 2.65065 0.00004 -0.00001 0.00003 0.00002 2.65068 R40 2.62157 0.00002 -0.00007 0.00007 -0.00000 2.62156 R41 2.04625 -0.00002 0.00006 -0.00005 0.00001 2.04626 R42 2.04396 -0.00001 -0.00005 -0.00003 -0.00007 2.04388 R43 2.64324 0.00002 -0.00002 0.00001 -0.00001 2.64323 R44 2.63863 -0.00009 0.00011 -0.00018 -0.00006 2.63857 R45 2.61568 -0.00001 0.00008 -0.00003 0.00005 2.61573 R46 2.04131 0.00002 -0.00005 0.00006 0.00001 2.04132 R47 2.61519 0.00007 -0.00007 0.00013 0.00007 2.61526 R48 2.63128 -0.00007 0.00002 -0.00011 -0.00008 2.63120 R49 2.04487 0.00002 -0.00001 0.00005 0.00004 2.04491 R50 2.61614 0.00005 -0.00010 0.00009 -0.00001 2.61613 R51 2.04558 -0.00002 0.00001 -0.00003 -0.00003 2.04555 A1 1.55988 -0.00004 0.00013 -0.00012 0.00001 1.55989 A2 1.87253 0.00004 -0.00010 0.00046 0.00036 1.87289 A3 1.90595 0.00007 -0.00029 0.00038 0.00008 1.90604 A4 2.11788 -0.00010 0.00109 -0.00057 0.00052 2.11840 A5 2.25930 0.00003 -0.00082 0.00020 -0.00063 2.25867 A6 1.79567 -0.00008 0.00061 -0.00070 -0.00009 1.79558 A7 1.79355 -0.00010 0.00054 -0.00060 -0.00006 1.79349 A8 1.96642 0.00001 -0.00021 0.00014 -0.00008 1.96634 A9 2.00168 0.00010 -0.00072 0.00081 0.00008 2.00177 A10 2.12603 -0.00005 0.00027 -0.00037 -0.00010 2.12593 A11 2.15545 -0.00006 0.00045 -0.00043 0.00002 2.15546 A12 1.92791 0.00001 -0.00014 0.00011 -0.00002 1.92789 A13 2.15108 -0.00006 0.00002 -0.00025 -0.00023 2.15085 A14 2.20415 0.00005 0.00013 0.00013 0.00025 2.20441 A15 1.98777 -0.00004 0.00020 -0.00002 0.00018 1.98795 A16 1.89026 0.00002 -0.00068 0.00022 -0.00046 1.88980 A17 1.85590 0.00001 0.00103 -0.00024 0.00078 1.85669 A18 1.92809 0.00002 -0.00044 0.00016 -0.00027 1.92782 A19 1.90779 0.00001 0.00011 -0.00011 -0.00000 1.90779 A20 1.89055 -0.00001 -0.00018 -0.00003 -0.00021 1.89034 A21 1.91379 -0.00000 0.00010 0.00002 0.00012 1.91390 A22 1.92449 -0.00000 -0.00059 0.00053 -0.00006 1.92443 A23 1.86729 0.00002 0.00043 -0.00017 0.00025 1.86754 A24 1.89994 0.00001 0.00005 -0.00000 0.00005 1.89999 A25 1.92552 -0.00004 0.00003 -0.00033 -0.00031 1.92521 A26 1.93277 0.00001 -0.00001 -0.00004 -0.00005 1.93273 A27 1.96051 -0.00001 -0.00027 0.00010 -0.00017 1.96034 A28 1.93507 -0.00004 -0.00050 0.00022 -0.00028 1.93479 A29 1.87837 0.00003 0.00038 0.00007 0.00045 1.87882 A30 1.91275 0.00005 0.00000 0.00022 0.00023 1.91298 A31 1.89233 -0.00002 0.00003 -0.00020 -0.00018 1.89215 A32 1.88239 -0.00001 0.00040 -0.00045 -0.00005 1.88234 A33 1.93562 0.00006 -0.00009 0.00036 0.00027 1.93589 A34 1.91806 -0.00003 -0.00008 -0.00017 -0.00025 1.91781 A35 1.93360 -0.00003 0.00012 -0.00019 -0.00008 1.93352 A36 1.89229 -0.00001 -0.00002 0.00000 -0.00002 1.89227 A37 1.89634 0.00000 -0.00003 0.00012 0.00009 1.89643 A38 1.88671 0.00001 0.00011 -0.00013 -0.00002 1.88670 A39 1.97988 0.00001 0.00014 -0.00006 0.00008 1.97996 A40 2.13850 -0.00014 0.00088 -0.00061 0.00027 2.13877 A41 2.16456 0.00013 -0.00102 0.00065 -0.00037 2.16419 A42 1.93071 0.00005 -0.00016 0.00023 0.00007 1.93078 A43 2.10048 -0.00003 -0.00026 -0.00006 -0.00032 2.10016 A44 2.25182 -0.00003 0.00042 -0.00016 0.00025 2.25207 A45 1.98783 -0.00003 0.00011 -0.00018 -0.00007 1.98775 A46 2.09006 0.00003 -0.00015 0.00014 -0.00000 2.09006 A47 2.20518 -0.00000 0.00004 0.00004 0.00008 2.20526 A48 2.11499 0.00001 0.00005 0.00005 0.00010 2.11509 A49 2.09805 0.00000 0.00002 0.00002 0.00004 2.09809 A50 2.07014 -0.00001 -0.00007 -0.00008 -0.00014 2.07000 A51 2.11118 0.00001 0.00005 0.00005 0.00009 2.11127 A52 2.09968 0.00001 0.00029 -0.00003 0.00026 2.09994 A53 2.07224 -0.00001 -0.00033 -0.00001 -0.00034 2.07190 A54 2.09208 -0.00003 -0.00002 -0.00005 -0.00007 2.09201 A55 2.09706 -0.00001 -0.00009 -0.00002 -0.00011 2.09695 A56 2.09403 0.00003 0.00011 0.00007 0.00018 2.09421 A57 2.09606 -0.00002 -0.00004 -0.00004 -0.00009 2.09597 A58 2.09713 -0.00003 0.00002 -0.00005 -0.00002 2.09711 A59 2.08999 0.00005 0.00002 0.00009 0.00011 2.09010 A60 2.09238 -0.00004 -0.00002 -0.00009 -0.00011 2.09227 A61 2.09355 0.00004 0.00009 0.00010 0.00019 2.09373 A62 2.09725 0.00000 -0.00007 -0.00001 -0.00007 2.09718 A63 2.11058 0.00002 0.00003 0.00009 0.00012 2.11070 A64 2.08547 -0.00001 0.00012 -0.00007 0.00004 2.08552 A65 2.08711 -0.00002 -0.00015 -0.00002 -0.00016 2.08694 A66 2.10079 -0.00000 0.00020 -0.00011 0.00010 2.10088 A67 2.14904 0.00001 -0.00012 0.00010 -0.00002 2.14902 A68 2.03332 -0.00001 -0.00008 0.00000 -0.00007 2.03325 A69 2.09257 0.00004 -0.00006 0.00015 0.00009 2.09266 A70 2.09069 0.00001 -0.00007 0.00007 0.00000 2.09069 A71 2.09992 -0.00005 0.00013 -0.00022 -0.00009 2.09983 A72 2.06414 0.00001 -0.00001 0.00004 0.00002 2.06416 A73 2.07109 0.00006 -0.00008 0.00018 0.00011 2.07119 A74 2.14796 -0.00006 0.00009 -0.00022 -0.00013 2.14783 A75 2.05483 0.00002 -0.00001 0.00009 0.00007 2.05490 A76 2.10820 0.00000 -0.00003 -0.00003 -0.00006 2.10815 A77 2.12015 -0.00002 0.00004 -0.00006 -0.00002 2.12014 A78 2.08066 0.00001 -0.00007 0.00003 -0.00004 2.08062 A79 2.11688 -0.00002 0.00004 -0.00008 -0.00004 2.11684 A80 2.08565 0.00001 0.00003 0.00005 0.00008 2.08573 A81 2.08217 0.00001 -0.00011 0.00007 -0.00004 2.08213 A82 2.04399 -0.00001 -0.00002 -0.00002 -0.00004 2.04394 A83 2.15703 0.00001 0.00013 -0.00005 0.00008 2.15711 A84 3.14152 -0.00001 0.00050 -0.00022 0.00028 3.14180 A85 3.14332 -0.00008 0.00171 -0.00384 -0.00213 3.14118 D1 -0.00089 0.00001 0.00078 0.00021 0.00099 0.00010 D2 3.11774 -0.00000 0.00100 -0.00074 0.00027 3.11801 D3 0.00669 -0.00001 -0.00109 -0.00025 -0.00134 0.00535 D4 -3.11656 -0.00002 -0.00111 -0.00041 -0.00151 -3.11807 D5 1.32687 -0.00001 0.00401 -0.00147 0.00254 1.32941 D6 -0.76490 -0.00002 0.00426 -0.00181 0.00244 -0.76245 D7 -2.86799 -0.00004 0.00435 -0.00197 0.00239 -2.86560 D8 -0.00432 -0.00000 -0.00044 0.00007 -0.00037 -0.00470 D9 -3.13569 -0.00002 0.00208 -0.00075 0.00133 -3.13436 D10 0.00431 -0.00000 0.00051 -0.00018 0.00033 0.00464 D11 -3.12741 0.00002 -0.00029 0.00044 0.00015 -3.12726 D12 3.13460 0.00001 -0.00227 0.00072 -0.00154 3.13306 D13 0.00287 0.00003 -0.00307 0.00135 -0.00172 0.00115 D14 -1.61407 0.00001 0.00489 0.00011 0.00499 -1.60907 D15 2.51664 0.00000 0.00583 -0.00026 0.00557 2.52221 D16 0.48806 0.00001 0.00585 -0.00021 0.00564 0.49369 D17 1.54003 -0.00001 0.00797 -0.00090 0.00706 1.54710 D18 -0.61244 -0.00001 0.00891 -0.00127 0.00764 -0.60480 D19 -2.64103 -0.00001 0.00892 -0.00122 0.00771 -2.63332 D20 0.00308 0.00000 0.00024 0.00007 0.00031 0.00339 D21 3.13746 0.00000 0.00008 0.00012 0.00021 3.13767 D22 -0.00060 -0.00000 0.00005 -0.00017 -0.00012 -0.00072 D23 -3.13485 -0.00000 0.00021 -0.00023 -0.00002 -3.13487 D24 -0.00226 0.00000 -0.00034 0.00021 -0.00013 -0.00239 D25 3.12910 -0.00001 0.00049 -0.00044 0.00005 3.12915 D26 -0.00519 -0.00000 -0.00025 -0.00011 -0.00036 -0.00555 D27 -3.12343 0.00001 -0.00051 0.00087 0.00037 -3.12306 D28 0.01064 -0.00001 -0.00062 -0.00009 -0.00072 0.00992 D29 3.13707 -0.00000 -0.00041 -0.00009 -0.00050 3.13657 D30 0.95861 -0.00000 0.00576 -0.00129 0.00448 0.96308 D31 3.06532 0.00000 0.00513 -0.00063 0.00450 3.06982 D32 -1.09368 -0.00000 0.00516 -0.00088 0.00428 -1.08941 D33 3.09037 0.00000 0.00468 -0.00088 0.00379 3.09416 D34 -1.08611 0.00001 0.00404 -0.00022 0.00382 -1.08229 D35 1.03808 0.00000 0.00408 -0.00048 0.00360 1.04167 D36 -1.11415 0.00000 0.00425 -0.00089 0.00337 -1.11078 D37 0.99256 0.00001 0.00362 -0.00023 0.00339 0.99596 D38 3.11675 0.00000 0.00365 -0.00048 0.00317 3.11992 D39 -1.09200 -0.00003 -0.00017 -0.00011 -0.00028 -1.09228 D40 1.05468 -0.00000 -0.00073 0.00042 -0.00031 1.05437 D41 3.10954 -0.00002 -0.00030 0.00004 -0.00025 3.10928 D42 3.09107 -0.00003 0.00003 -0.00045 -0.00042 3.09066 D43 -1.04543 -0.00001 -0.00052 0.00007 -0.00045 -1.04588 D44 1.00942 -0.00002 -0.00009 -0.00030 -0.00039 1.00903 D45 0.97131 -0.00000 -0.00003 -0.00001 -0.00004 0.97127 D46 3.11799 0.00003 -0.00058 0.00051 -0.00007 3.11792 D47 -1.11034 0.00001 -0.00015 0.00014 -0.00001 -1.11035 D48 -0.01523 0.00001 -0.00084 0.00005 -0.00079 -0.01602 D49 3.13557 0.00001 -0.00152 0.00056 -0.00096 3.13462 D50 2.06553 -0.00001 -0.00045 -0.00022 -0.00066 2.06487 D51 -1.06685 -0.00000 -0.00113 0.00029 -0.00084 -1.06769 D52 -2.11303 -0.00001 -0.00037 -0.00046 -0.00084 -2.11387 D53 1.03778 -0.00000 -0.00106 0.00005 -0.00101 1.03677 D54 1.03343 -0.00001 -0.00022 0.00084 0.00062 1.03405 D55 3.12546 0.00000 -0.00036 0.00096 0.00060 3.12606 D56 -1.07391 -0.00003 -0.00020 0.00057 0.00037 -1.07354 D57 -1.12574 0.00001 0.00061 0.00032 0.00093 -1.12481 D58 0.96628 0.00002 0.00047 0.00045 0.00091 0.96720 D59 3.05010 -0.00001 0.00063 0.00006 0.00069 3.05078 D60 3.10690 0.00001 0.00011 0.00085 0.00096 3.10786 D61 -1.08425 0.00002 -0.00003 0.00097 0.00094 -1.08331 D62 0.99956 -0.00001 0.00013 0.00059 0.00071 1.00027 D63 2.32079 0.00002 -0.00602 0.00187 -0.00415 2.31665 D64 -0.84622 0.00001 -0.00575 0.00082 -0.00494 -0.85115 D65 -1.78836 0.00002 -0.00670 0.00231 -0.00440 -1.79275 D66 1.32782 0.00000 -0.00644 0.00125 -0.00519 1.32263 D67 0.26839 0.00001 -0.00644 0.00193 -0.00451 0.26388 D68 -2.89862 -0.00000 -0.00617 0.00088 -0.00530 -2.90392 D69 -0.01107 0.00001 0.00120 0.00025 0.00144 -0.00962 D70 -3.13632 0.00001 0.00097 0.00024 0.00121 -3.13511 D71 3.11015 0.00002 0.00121 0.00043 0.00163 3.11178 D72 -0.01511 0.00001 0.00098 0.00042 0.00140 -0.01371 D73 2.89469 0.00005 0.01086 0.00281 0.01367 2.90836 D74 -0.25017 0.00005 0.01070 0.00275 0.01345 -0.23672 D75 -0.26411 0.00005 0.01111 0.00281 0.01392 -0.25019 D76 2.87422 0.00005 0.01095 0.00275 0.01369 2.88791 D77 3.12966 0.00000 0.00028 0.00010 0.00038 3.13004 D78 -0.02639 0.00002 0.00099 0.00043 0.00142 -0.02497 D79 -0.00873 0.00000 0.00044 0.00016 0.00061 -0.00812 D80 3.11841 0.00002 0.00115 0.00049 0.00165 3.12006 D81 -3.13165 -0.00000 -0.00030 -0.00003 -0.00033 -3.13197 D82 0.00209 -0.00000 -0.00014 -0.00002 -0.00016 0.00193 D83 0.00677 -0.00000 -0.00046 -0.00009 -0.00055 0.00622 D84 3.14051 -0.00000 -0.00030 -0.00008 -0.00038 3.14013 D85 0.00513 -0.00000 -0.00012 -0.00017 -0.00029 0.00484 D86 3.13872 0.00000 0.00020 0.00003 0.00023 3.13894 D87 -3.12223 -0.00002 -0.00083 -0.00049 -0.00132 -3.12355 D88 0.01136 -0.00001 -0.00051 -0.00029 -0.00080 0.01055 D89 3.13992 0.00000 0.00004 0.00010 0.00014 3.14005 D90 0.00056 0.00000 -0.00019 0.00010 -0.00010 0.00046 D91 0.00632 -0.00000 -0.00028 -0.00009 -0.00037 0.00594 D92 -3.13304 -0.00000 -0.00051 -0.00010 -0.00061 -3.13365 D93 3.14135 -0.00000 -0.00005 -0.00003 -0.00008 3.14126 D94 0.00245 0.00000 -0.00009 -0.00000 -0.00010 0.00236 D95 -0.00248 -0.00000 0.00018 -0.00003 0.00015 -0.00233 D96 -3.14137 0.00000 0.00014 0.00000 0.00014 -3.14123 D97 -0.00125 0.00000 0.00015 0.00003 0.00017 -0.00108 D98 -3.13498 0.00000 -0.00001 0.00001 0.00000 -3.13498 D99 3.13763 -0.00000 0.00019 -0.00000 0.00019 3.13782 D100 0.00390 -0.00000 0.00003 -0.00002 0.00002 0.00392 D101 -3.13366 0.00000 -0.00049 0.00031 -0.00018 -3.13383 D102 0.01015 0.00001 -0.00050 0.00054 0.00004 0.01019 D103 -0.00068 -0.00000 0.00015 -0.00016 -0.00002 -0.00070 D104 -3.14006 0.00001 0.00014 0.00006 0.00020 -3.13986 D105 -0.00585 -0.00001 0.00051 -0.00039 0.00013 -0.00572 D106 3.13497 -0.00000 0.00051 -0.00027 0.00023 3.13520 D107 -3.13856 -0.00000 -0.00015 0.00011 -0.00004 -3.13860 D108 0.00226 0.00000 -0.00015 0.00022 0.00007 0.00232 D109 3.14064 -0.00000 -0.00007 0.00008 0.00001 3.14065 D110 -0.00102 -0.00000 -0.00003 -0.00007 -0.00010 -0.00112 D111 -0.00318 -0.00001 -0.00006 -0.00015 -0.00021 -0.00338 D112 3.13834 -0.00001 -0.00002 -0.00029 -0.00031 3.13803 D113 -3.14044 0.00000 -0.00006 0.00011 0.00005 -3.14039 D114 0.00118 -0.00000 0.00010 -0.00013 -0.00003 0.00115 D115 0.00122 0.00001 -0.00009 0.00025 0.00016 0.00138 D116 -3.14034 0.00000 0.00006 0.00002 0.00008 -3.14026 D117 0.00030 -0.00000 0.00009 -0.00019 -0.00010 0.00020 D118 -3.14072 -0.00001 0.00019 -0.00027 -0.00009 -3.14081 D119 -3.14132 0.00000 -0.00006 0.00004 -0.00002 -3.14134 D120 0.00084 -0.00000 0.00003 -0.00004 -0.00001 0.00084 D121 3.13874 0.00000 0.00003 0.00007 0.00009 3.13884 D122 -0.00209 -0.00000 0.00003 -0.00004 -0.00001 -0.00210 D123 -0.00342 0.00001 -0.00006 0.00015 0.00008 -0.00333 D124 3.13894 0.00000 -0.00006 0.00004 -0.00002 3.13892 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.051361 0.001800 NO RMS Displacement 0.009416 0.001200 NO Predicted change in Energy=-1.811348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931556 8.080636 6.766458 2 9 0 -1.990258 10.797703 2.723019 3 9 0 2.439035 9.276176 -0.046220 4 8 0 1.115359 8.457751 4.501190 5 7 0 1.100714 11.309994 5.051267 6 7 0 2.123640 11.127565 5.929574 7 7 0 2.596603 12.825579 4.515808 8 7 0 -0.480697 7.371954 6.520657 9 7 0 3.717268 4.009335 11.950762 10 6 0 2.992643 12.055003 5.566503 11 6 0 1.404515 12.329005 4.221822 12 6 0 -0.098242 10.484271 5.101338 13 6 0 -0.035895 9.221602 4.183743 14 6 0 -1.338334 8.364267 4.408004 15 6 0 -1.393408 7.130038 3.484543 16 6 0 -1.451401 7.924696 5.848946 17 6 0 -2.148869 7.348751 8.117666 18 6 0 -0.847573 7.041436 7.813891 19 6 0 2.948099 4.522410 11.255529 20 6 0 0.130530 6.400834 8.710218 21 6 0 -0.103721 6.303580 10.092202 22 6 0 0.813160 5.688015 10.929206 23 6 0 1.998763 5.156283 10.396933 24 6 0 2.248013 5.252186 9.019914 25 6 0 1.321845 5.868669 8.191250 26 6 0 0.093578 9.637890 2.713934 27 6 0 1.218371 9.266343 1.970123 28 6 0 1.329542 9.655315 0.646373 29 6 0 0.367235 10.409208 -0.002382 30 6 0 -0.758482 10.787424 0.724533 31 6 0 -0.869016 10.400041 2.049022 32 1 0 3.934880 12.183192 6.077658 33 1 0 0.743108 12.674625 3.443036 34 1 0 0.928292 7.982530 5.333272 35 1 0 -2.195556 9.000423 4.184286 36 1 0 -2.691158 7.176648 9.033392 37 1 0 -1.003642 6.722052 10.524735 38 1 0 0.620309 5.622647 11.992554 39 1 0 3.161038 4.843008 8.605810 40 1 0 1.516211 5.934431 7.129315 41 1 0 1.995506 8.674793 2.431642 42 1 0 0.491369 10.691968 -1.039504 43 1 0 -1.546761 11.376720 0.273906 44 1 0 -0.952293 11.105757 4.836053 45 1 0 -0.212099 10.170931 6.137465 46 1 0 -0.532958 6.480344 3.650972 47 1 0 -2.301418 6.557655 3.683576 48 1 0 -1.405652 7.431328 2.435969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961642 0.000000 3 F 8.757005 5.440806 0.000000 4 O 4.653082 4.275760 4.806337 0.000000 5 N 5.443330 3.903497 5.649061 2.904839 0.000000 6 N 5.961473 5.226371 6.263962 3.191366 1.360544 7 N 7.624989 5.325943 5.782317 4.612182 2.195768 8 N 2.563076 5.332596 7.434700 2.793670 4.490894 9 N 9.362658 12.798790 13.164386 9.058391 10.380222 10 C 7.234060 5.873287 6.287370 4.195153 2.097594 11 C 6.582198 4.014446 5.348474 3.892077 1.348576 12 C 4.071579 3.055219 5.864692 2.437168 1.456647 13 C 4.044387 2.904710 4.901107 1.417613 2.530980 14 C 2.860264 3.030806 5.911023 2.457240 3.878150 15 C 3.747065 3.793141 5.635585 3.015013 5.113443 16 C 1.748429 4.279714 7.191312 2.947686 4.313911 17 C 1.724534 6.404892 9.561008 4.996395 5.971101 18 C 2.553436 6.429015 8.807791 4.102808 5.445044 19 C 8.208719 11.686333 12.271387 8.029130 9.379605 20 C 3.997037 7.725072 9.501157 4.787140 6.199116 21 C 4.713295 8.835214 10.866900 6.114411 7.205961 22 C 6.089007 10.065265 11.660975 7.005865 8.138766 23 C 6.785295 10.326028 11.235069 6.814681 8.200658 24 C 6.317130 9.400350 9.920875 5.654858 7.332359 25 C 5.001425 8.072604 8.984159 4.512485 6.286207 26 C 5.291448 2.384873 3.640117 2.372983 3.045222 27 C 6.452335 3.634173 2.357065 2.659086 3.699162 28 C 7.621812 4.079042 1.361765 4.042234 4.710989 29 C 7.881717 3.624433 2.361787 4.964880 5.185439 30 C 6.968057 2.347621 3.619676 4.816825 4.738177 31 C 5.646938 1.367329 4.073858 3.704506 3.704231 32 H 8.028285 6.948413 6.941915 4.930909 3.138224 33 H 6.756703 3.393015 5.157570 4.363518 2.139278 34 H 4.118504 4.822504 5.735398 0.976314 3.343841 35 H 2.838189 2.325438 6.281135 3.370027 4.117180 36 H 2.452341 7.309179 10.637962 6.055712 6.878965 37 H 4.437032 8.857263 11.407044 6.617092 7.445561 38 H 6.780084 10.932545 12.711731 8.025174 8.986555 39 H 7.140389 9.828605 9.748430 5.839441 7.661698 40 H 4.951817 7.440576 7.969138 3.665360 5.778200 41 H 6.589355 4.525258 2.588083 2.259380 3.821959 42 H 8.914511 4.508462 2.604705 6.006695 6.152296 43 H 7.411819 2.555407 4.516784 5.785948 5.462303 44 H 4.098207 2.374274 6.219731 3.376277 2.074336 45 H 3.487179 3.900401 6.787271 2.715607 2.049577 46 H 4.245051 4.650205 5.506237 2.711081 5.287271 47 H 3.495812 4.358611 6.616164 3.994148 6.002483 48 H 4.637145 3.428796 4.934201 3.416750 5.307137 6 7 8 9 10 6 N 0.000000 7 N 2.259576 0.000000 8 N 4.608314 6.575045 0.000000 9 N 9.458517 11.587087 7.643046 0.000000 10 C 1.321790 1.361835 5.908083 10.296437 0.000000 11 C 2.208397 1.324420 5.780226 11.588885 2.098904 12 C 2.456941 3.617563 3.441984 10.168457 3.498163 13 C 3.368117 4.475373 3.013339 10.078717 4.371753 14 C 4.683615 5.949677 2.486670 10.070638 5.806980 15 C 5.859012 7.030142 3.179552 10.369892 6.915727 16 C 4.800603 6.494787 1.303452 8.903783 6.073610 17 C 6.109134 8.092499 2.309497 7.762467 7.422425 18 C 5.392143 7.496400 1.384303 6.866230 6.703273 19 C 8.524881 10.700000 6.503503 1.156813 9.439648 20 C 5.834934 8.059277 2.472013 5.393059 7.074197 21 C 6.749773 8.995799 3.746928 4.828847 7.946589 22 C 7.503491 9.759978 4.893365 3.506477 8.605072 23 C 7.458492 9.683137 5.107097 2.585176 8.480164 24 C 6.639710 8.818434 4.264453 3.506174 7.665431 25 C 5.780487 7.970726 2.880956 4.830021 6.924708 26 C 4.084192 4.435454 4.467146 11.407486 4.731190 27 C 4.467764 4.587832 5.213723 11.553951 4.884528 28 C 5.541690 5.160286 6.557280 12.859531 5.721196 29 C 6.228089 5.587752 7.245270 13.966343 6.372902 30 C 5.959428 5.457513 6.733324 13.856517 6.254788 31 C 4.954186 4.896814 5.414390 12.645931 5.479414 32 H 2.101635 2.154767 6.545348 10.067405 1.079594 33 H 3.237613 2.146875 6.252022 12.502571 3.154909 34 H 3.416969 5.187161 1.941118 8.207060 4.571758 35 H 5.121154 6.140564 3.324347 10.963148 6.177248 36 H 6.958858 8.959878 3.352330 7.720806 8.253681 37 H 7.092527 9.290965 4.090047 5.628444 8.306307 38 H 8.326095 10.568335 5.849269 3.492231 9.396665 39 H 6.908986 8.987110 4.899558 3.491863 7.828066 40 H 5.364418 7.448865 2.534675 5.638883 6.487190 41 H 4.274113 4.683386 4.954696 10.739861 4.716721 42 H 7.170920 6.312353 8.314051 14.960315 7.193995 43 H 6.746888 6.104129 7.496435 14.776242 7.005558 44 H 3.264602 3.956641 4.123296 11.080753 4.122759 45 H 2.532596 4.191149 2.837826 9.338074 3.761129 46 H 5.817749 7.127700 3.005461 9.646596 6.868475 47 H 6.746089 7.998131 3.468016 10.538732 7.860873 48 H 6.190585 7.031481 4.188525 11.335150 7.107996 11 12 13 14 15 11 C 0.000000 12 C 2.536704 0.000000 13 C 3.425227 1.562114 0.000000 14 C 4.824627 2.552050 1.575329 0.000000 15 C 5.949892 3.942380 2.589665 1.542444 0.000000 16 C 5.495610 2.990215 2.541362 1.510735 2.495044 17 C 7.253073 4.809864 4.842312 3.930628 4.699403 18 C 6.777407 4.446634 4.311603 3.686570 4.364520 19 C 10.620669 9.093847 8.999821 8.945500 9.275593 20 C 7.544001 5.454431 5.336048 4.951937 5.491976 21 C 8.546455 6.510525 6.590094 6.170965 6.782881 22 C 9.457349 7.602551 7.662141 7.370030 7.897556 23 C 9.483305 7.799244 7.698726 7.569323 7.948815 24 C 8.591539 6.945133 6.660409 6.619415 6.886698 25 C 7.582818 5.733060 5.398678 5.255237 5.578238 26 C 3.351773 2.540247 1.533101 2.557804 3.015674 27 C 3.805876 3.608507 2.544661 3.646058 3.698467 28 C 4.465207 4.751047 3.816480 4.788970 4.674045 29 C 4.754520 5.125452 4.369962 5.151917 5.100144 30 C 4.391590 4.436693 3.865239 4.447008 4.625718 31 C 3.689296 3.149257 2.576789 3.151099 3.609519 32 H 3.141359 4.483927 5.303300 6.721512 7.787764 33 H 1.078619 2.873237 3.616471 4.882904 5.942127 34 H 4.511535 2.714088 1.945861 2.477789 3.087853 35 H 4.903201 2.727915 2.170958 1.090677 2.152074 36 H 8.153068 5.755400 5.895027 4.963344 5.698776 37 H 8.772905 6.662378 6.884219 6.342184 7.062767 38 H 10.294392 8.464075 8.623260 8.299287 8.872065 39 H 8.851264 7.397843 6.996224 7.089795 7.225016 40 H 7.025423 5.236429 4.678773 4.632285 4.814532 41 H 4.111847 3.845162 2.737783 3.888048 3.870350 42 H 5.585273 6.172578 5.451816 6.200108 6.058608 43 H 5.020250 5.118473 4.713181 5.119480 5.325976 44 H 2.725465 1.089047 2.194386 2.801432 4.222263 45 H 3.307629 1.088441 2.179289 2.742896 4.204821 46 H 6.187609 4.280651 2.836444 2.184238 1.090952 47 H 6.879834 4.720418 3.532616 2.171675 1.091658 48 H 5.922292 4.258400 2.852373 2.182619 1.091070 16 17 18 19 20 16 C 0.000000 17 C 2.442390 0.000000 18 C 2.237357 1.371165 0.000000 19 C 7.756436 6.619174 5.709421 0.000000 20 C 3.607151 2.538765 1.473248 4.236246 0.000000 21 C 4.738089 3.028829 2.507678 3.720148 1.405067 22 C 5.995000 4.408676 3.780870 2.454197 2.428581 23 C 6.344441 5.215825 4.281067 1.428363 2.807883 24 C 5.557249 4.954009 3.773402 2.453705 2.428793 25 C 4.171874 3.773846 2.494826 3.721145 1.404193 26 C 3.892338 6.282440 5.799733 10.357377 6.814347 27 C 4.896220 7.266895 6.585436 10.569562 7.404284 28 C 6.147801 8.558026 7.933821 11.896244 8.778091 29 C 6.611980 9.035063 8.597195 12.963634 9.593357 30 C 5.910580 8.271401 8.018688 12.801993 9.154436 31 C 4.572300 6.912079 6.671911 11.570509 7.833535 32 H 6.870162 8.034019 7.233534 9.299014 7.405344 33 H 5.759002 7.653799 7.305304 11.504593 8.214556 34 H 2.435612 4.198030 3.192621 7.150187 3.813391 35 H 2.117085 4.266343 4.339207 9.824066 5.714246 36 H 3.498181 1.078077 2.214558 6.616954 2.944189 37 H 4.848696 2.738298 2.734052 4.581347 2.163793 38 H 6.880068 5.065821 4.650685 2.678122 3.408693 39 H 6.194490 5.891702 4.639956 2.677524 3.409062 40 H 3.795685 4.050920 2.698440 4.590179 2.153345 41 H 4.911393 7.159966 6.302345 9.798505 6.933220 42 H 7.673519 10.099590 9.669630 13.973790 10.658383 43 H 6.557944 8.838079 8.725533 13.703334 9.937007 44 H 3.375531 5.129900 5.039562 9.988152 6.190150 45 H 2.581606 3.954362 3.606657 8.251498 4.577127 46 H 2.785818 4.828733 4.212327 8.589560 5.103186 47 H 2.698176 4.506691 4.405361 9.435789 5.586241 48 H 3.448755 5.730696 5.420840 10.256782 6.541251 21 22 23 24 25 21 C 0.000000 22 C 1.385701 0.000000 23 C 2.414455 1.404175 0.000000 24 C 2.790320 2.427786 1.402677 0.000000 25 C 2.415576 2.790664 2.414694 1.387272 0.000000 26 C 8.099098 9.143851 9.096318 7.977554 6.761409 27 C 8.746089 9.655766 9.408121 8.177603 7.089240 28 C 10.124824 11.033711 10.759301 9.505121 8.441796 29 C 10.907731 11.915878 11.764389 10.560967 9.416123 30 C 10.406094 11.515616 11.526816 10.415913 9.180075 31 C 9.058665 10.192673 10.266877 9.209214 7.941043 32 H 8.185151 8.687346 8.472434 7.716297 7.153210 33 H 9.247635 10.240136 10.317889 9.405260 8.318745 34 H 5.150858 6.049177 5.896969 4.773654 3.576497 35 H 6.822918 8.094342 8.424174 7.561606 6.183507 36 H 2.928849 4.253279 5.285497 5.300862 4.303975 37 H 1.082618 2.129225 3.388569 3.872758 3.403132 38 H 2.144581 1.082670 2.159546 3.409289 3.873318 39 H 3.873149 3.409507 2.158042 1.082832 2.146269 40 H 3.396932 3.872231 3.393479 2.139009 1.081577 41 H 8.289366 9.084459 8.707800 7.428548 6.442145 42 H 11.980274 12.976638 12.794848 11.570174 10.448001 43 H 11.145315 12.307153 12.399203 11.331500 10.062398 44 H 7.169943 8.342378 8.661891 7.874703 6.622396 45 H 5.532459 6.641422 6.941014 6.209245 5.008041 46 H 6.457936 7.443958 7.326031 6.169904 4.942526 47 H 6.779743 7.934484 8.094724 7.132887 5.824248 48 H 7.847594 8.949712 8.952252 7.838766 6.557774 26 27 28 29 30 26 C 0.000000 27 C 1.398735 0.000000 28 C 2.408884 1.384186 0.000000 29 C 2.836934 2.433381 1.383934 0.000000 30 C 2.450542 2.788033 2.376474 1.392370 0.000000 31 C 1.396270 2.376695 2.712140 2.395133 1.384398 32 H 5.705156 5.723572 6.532749 7.269250 7.254776 33 H 3.189865 3.743225 4.157098 4.140567 3.634083 34 H 3.209033 3.611522 4.992618 5.888357 5.652709 35 H 2.794358 4.077760 5.037066 5.106933 4.150716 36 H 7.331304 8.339125 9.625586 10.072161 9.263373 37 H 8.409199 9.197399 10.565502 11.238088 10.612791 38 H 10.123854 10.680980 12.062390 12.917187 12.471740 39 H 8.192338 8.208057 9.479732 10.624918 10.621359 40 H 5.935914 6.148790 7.477189 8.497345 8.351468 41 H 2.150482 1.080219 2.142923 3.403518 3.868060 42 H 3.918879 3.408635 2.149271 1.082120 2.164039 43 H 3.415842 3.869986 3.372697 2.162359 1.082458 44 H 2.784218 4.038412 4.986379 5.063278 4.128377 45 H 3.478237 4.497917 5.726658 6.171719 5.475256 46 H 3.352713 3.695159 4.751522 5.439974 5.212087 47 H 4.020455 4.760443 5.657205 5.961749 5.387720 48 H 2.682139 3.235705 3.953487 4.237506 3.822464 31 32 33 34 35 31 C 0.000000 32 H 6.518202 0.000000 33 H 3.117042 4.167751 0.000000 34 H 4.456565 5.219123 5.061921 0.000000 35 H 2.877149 7.162202 4.762874 3.480619 0.000000 36 H 7.905181 8.815113 8.560025 5.238392 5.204383 37 H 9.240316 8.601718 9.414602 5.680886 6.841998 38 H 11.131730 9.434677 11.083310 7.071771 8.961447 39 H 9.492809 7.801839 9.686839 5.054826 8.094880 40 H 7.172193 6.782548 7.721176 2.786777 5.643644 41 H 3.365764 5.418808 4.311622 3.168222 4.554427 42 H 3.387457 8.045838 4.907898 6.938604 6.113009 43 H 2.136417 8.023859 4.119641 6.575986 4.621557 44 H 2.876197 5.156249 2.697449 3.679452 2.530402 45 H 4.147215 4.609794 3.800112 2.595442 3.019785 46 H 4.247729 7.640214 6.327773 2.687369 3.065854 47 H 4.414461 8.733253 6.836982 3.896510 2.495803 48 H 3.041540 8.022680 5.755304 3.761048 2.478431 36 37 38 39 40 36 H 0.000000 37 H 2.297492 0.000000 38 H 4.705037 2.449571 0.000000 39 H 6.314816 4.955567 4.305018 0.000000 40 H 4.782317 4.301033 4.954891 2.465096 0.000000 41 H 8.233612 8.849082 10.130045 7.359443 5.459619 42 H 11.133247 12.317748 13.983890 11.591788 9.508631 43 H 9.781556 11.271220 13.233755 11.587640 9.273453 44 H 6.006597 7.181964 9.151671 8.387645 6.172128 45 H 4.847459 5.636440 7.460688 6.771820 4.681747 46 H 5.840643 6.894098 8.464494 6.393505 4.073817 47 H 5.399591 6.965106 8.857192 7.550287 5.180329 48 H 6.726319 8.129749 9.934997 8.100679 5.727606 41 42 43 44 45 41 H 0.000000 42 H 4.287223 0.000000 43 H 4.950140 2.519505 0.000000 44 H 4.514454 6.064449 4.608687 0.000000 45 H 4.565641 7.230161 6.133235 1.765066 0.000000 46 H 3.563075 6.386516 6.033811 4.793193 4.461618 47 H 4.951077 6.870203 5.951365 4.881963 4.841755 48 H 3.621339 5.129267 4.501172 4.412184 4.757212 46 47 48 46 H 0.000000 47 H 1.770449 0.000000 48 H 1.772624 1.766981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2255787 0.0704501 0.0648815 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 3100.4550963452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-96222.chk" B after Tr= -0.012968 0.000257 0.001228 Rot= 1.000000 0.000038 -0.000139 0.000324 Ang= 0.04 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2819 397. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2618 2532. Error on total polarization charges = 0.02217 SCF Done: E(RB3LYP) = -1795.82693671 A.U. after 11 cycles NFock= 11 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 -0.000120626 0.000073676 0.000078217 2 9 0.000009792 0.000004436 -0.000017784 3 9 -0.000007263 -0.000000827 0.000017243 4 8 0.000041138 -0.000028501 -0.000062270 5 7 0.000011657 0.000192446 0.000022573 6 7 0.000029813 -0.000034314 0.000043971 7 7 0.000041332 0.000094514 -0.000103003 8 7 -0.000146036 0.000095851 0.000002020 9 7 0.000058881 -0.000086476 0.000082536 10 6 -0.000122902 -0.000120047 0.000064087 11 6 0.000099007 -0.000052203 -0.000035847 12 6 -0.000069664 -0.000112647 -0.000023561 13 6 0.000030560 0.000084781 -0.000095231 14 6 -0.000199053 -0.000045613 -0.000020435 15 6 0.000042775 0.000006661 -0.000004505 16 6 0.000358289 -0.000138713 -0.000064182 17 6 -0.000006839 -0.000019297 -0.000111000 18 6 0.000026612 -0.000017514 0.000093532 19 6 -0.000048617 0.000125697 -0.000110960 20 6 -0.000019788 0.000021549 -0.000021847 21 6 -0.000014015 -0.000006348 -0.000019687 22 6 0.000044651 -0.000025158 0.000037703 23 6 -0.000028233 -0.000034589 0.000034306 24 6 0.000056890 -0.000042888 0.000013032 25 6 -0.000013022 0.000045498 0.000015384 26 6 -0.000086340 0.000015837 0.000037908 27 6 -0.000035184 0.000049553 -0.000012205 28 6 0.000090530 -0.000046643 0.000019301 29 6 -0.000079730 0.000027203 0.000021416 30 6 0.000033163 0.000000057 -0.000062700 31 6 0.000036827 -0.000043007 0.000124161 32 1 -0.000003556 0.000008413 -0.000017212 33 1 -0.000033333 -0.000001809 0.000038884 34 1 0.000005224 0.000008153 0.000050037 35 1 0.000021561 0.000013419 0.000022772 36 1 0.000010986 0.000012161 -0.000004646 37 1 0.000000090 -0.000022335 -0.000005298 38 1 0.000006612 -0.000000368 -0.000021054 39 1 -0.000021908 0.000006614 0.000005395 40 1 -0.000006808 0.000003140 0.000003443 41 1 0.000021614 -0.000023373 -0.000019201 42 1 -0.000008234 0.000008075 -0.000009533 43 1 0.000012335 0.000001392 -0.000003566 44 1 0.000002760 0.000005017 0.000014505 45 1 0.000032108 0.000000724 -0.000009442 46 1 -0.000018297 -0.000010566 -0.000007586 47 1 -0.000019470 -0.000000730 -0.000001192 48 1 -0.000016288 0.000009101 0.000021522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358289 RMS 0.000062432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188855 RMS 0.000032342 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.49D-06 DEPred=-1.81D-06 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 7.1352D-01 1.0993D-01 Trust test= 8.24D-01 RLast= 3.66D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00231 0.00280 0.00646 0.00818 Eigenvalues --- 0.00890 0.01041 0.01254 0.01540 0.01648 Eigenvalues --- 0.01762 0.01797 0.01908 0.02044 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02197 0.02203 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02285 Eigenvalues --- 0.02332 0.02420 0.02466 0.02498 0.02708 Eigenvalues --- 0.03002 0.04284 0.04440 0.04754 0.05090 Eigenvalues --- 0.05391 0.05452 0.05585 0.05750 0.06031 Eigenvalues --- 0.06874 0.07996 0.08646 0.09711 0.12838 Eigenvalues --- 0.15635 0.15918 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16024 0.16132 0.16510 0.17563 Eigenvalues --- 0.18144 0.19239 0.21027 0.21949 0.22042 Eigenvalues --- 0.22476 0.22901 0.22974 0.23606 0.23800 Eigenvalues --- 0.24215 0.24462 0.24650 0.24976 0.24995 Eigenvalues --- 0.25001 0.25037 0.25372 0.25734 0.26079 Eigenvalues --- 0.26725 0.27373 0.28309 0.28764 0.29550 Eigenvalues --- 0.30250 0.32171 0.34092 0.34591 0.34737 Eigenvalues --- 0.34758 0.34825 0.35077 0.35117 0.35439 Eigenvalues --- 0.35604 0.35646 0.35676 0.35719 0.35776 Eigenvalues --- 0.35777 0.35949 0.36135 0.36240 0.36597 Eigenvalues --- 0.37509 0.37881 0.41021 0.41464 0.42166 Eigenvalues --- 0.42346 0.42818 0.43530 0.45191 0.45709 Eigenvalues --- 0.46385 0.46427 0.46545 0.46803 0.47236 Eigenvalues --- 0.47845 0.48202 0.49036 0.49300 0.50607 Eigenvalues --- 0.51379 0.51614 0.53240 0.54153 0.59135 Eigenvalues --- 0.63947 0.64615 1.30558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.52080832D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32940 0.34789 -0.52234 -0.27313 -0.15849 RFO-DIIS coefs: 0.15669 0.05370 -0.00270 0.01256 0.05640 Iteration 1 RMS(Cart)= 0.00637882 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00003009 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 3.30405 0.00012 0.00014 0.00020 0.00034 3.30439 R2 3.25890 -0.00003 -0.00013 -0.00001 -0.00013 3.25876 R3 2.58388 -0.00002 0.00006 -0.00001 0.00005 2.58393 R4 2.57336 -0.00001 -0.00027 -0.00002 -0.00028 2.57308 R5 2.67890 0.00005 -0.00003 -0.00005 -0.00008 2.67882 R6 1.84497 0.00004 -0.00025 0.00013 -0.00012 1.84484 R7 2.57106 -0.00002 -0.00007 0.00002 -0.00005 2.57101 R8 2.54844 -0.00000 0.00017 -0.00005 0.00013 2.54856 R9 2.75266 0.00006 0.00001 0.00003 0.00004 2.75271 R10 2.49782 -0.00006 -0.00003 -0.00006 -0.00009 2.49773 R11 2.57350 0.00009 0.00013 0.00007 0.00021 2.57370 R12 2.50279 -0.00001 -0.00012 0.00003 -0.00009 2.50270 R13 2.46317 -0.00009 -0.00002 -0.00007 -0.00009 2.46308 R14 2.61595 0.00004 -0.00000 0.00008 0.00008 2.61604 R15 2.18606 0.00013 0.00010 0.00002 0.00012 2.18618 R16 2.04014 -0.00001 -0.00003 0.00001 -0.00002 2.04011 R17 2.03830 -0.00001 -0.00004 0.00002 -0.00002 2.03827 R18 2.95197 -0.00002 0.00013 -0.00009 0.00003 2.95200 R19 2.05800 -0.00000 -0.00015 0.00007 -0.00009 2.05791 R20 2.05686 -0.00001 -0.00008 0.00001 -0.00007 2.05679 R21 2.97694 0.00007 0.00024 0.00028 0.00052 2.97746 R22 2.89714 -0.00009 0.00035 -0.00046 -0.00012 2.89702 R23 2.91480 -0.00000 -0.00006 -0.00001 -0.00008 2.91472 R24 2.85488 0.00000 -0.00023 0.00024 0.00001 2.85489 R25 2.06108 -0.00001 -0.00016 0.00006 -0.00010 2.06098 R26 2.06160 -0.00001 -0.00002 -0.00003 -0.00005 2.06155 R27 2.06293 0.00002 -0.00008 0.00008 -0.00000 2.06293 R28 2.06182 -0.00002 0.00001 -0.00003 -0.00002 2.06180 R29 2.59113 -0.00001 0.00009 -0.00006 0.00003 2.59116 R30 2.03727 -0.00001 -0.00001 -0.00003 -0.00004 2.03723 R31 2.78404 0.00002 0.00009 0.00003 0.00012 2.78416 R32 2.69921 -0.00003 -0.00023 0.00006 -0.00017 2.69904 R33 2.65519 0.00001 0.00022 -0.00007 0.00014 2.65533 R34 2.65354 -0.00001 0.00026 -0.00013 0.00012 2.65366 R35 2.61860 0.00005 -0.00012 0.00011 -0.00001 2.61859 R36 2.04585 -0.00001 -0.00008 0.00001 -0.00007 2.04578 R37 2.65351 -0.00002 0.00024 -0.00015 0.00009 2.65359 R38 2.04595 -0.00002 0.00000 -0.00005 -0.00005 2.04590 R39 2.65068 -0.00001 0.00009 -0.00008 0.00001 2.65068 R40 2.62156 0.00004 -0.00006 0.00011 0.00005 2.62161 R41 2.04626 -0.00002 0.00003 -0.00006 -0.00003 2.04622 R42 2.04388 -0.00001 -0.00006 0.00000 -0.00005 2.04383 R43 2.64323 0.00002 0.00002 0.00001 0.00003 2.64325 R44 2.63857 -0.00008 -0.00004 -0.00016 -0.00020 2.63837 R45 2.61573 -0.00004 0.00009 -0.00008 0.00001 2.61575 R46 2.04132 0.00002 0.00000 0.00005 0.00005 2.04137 R47 2.61526 0.00005 0.00013 0.00005 0.00017 2.61543 R48 2.63120 -0.00004 -0.00016 0.00001 -0.00015 2.63105 R49 2.04491 0.00001 0.00005 0.00000 0.00006 2.04497 R50 2.61613 0.00006 0.00000 0.00008 0.00009 2.61622 R51 2.04555 -0.00001 -0.00003 -0.00000 -0.00003 2.04552 A1 1.55989 -0.00003 -0.00012 0.00004 -0.00008 1.55981 A2 1.87289 -0.00000 0.00042 -0.00029 0.00013 1.87302 A3 1.90604 0.00004 0.00004 -0.00002 0.00002 1.90606 A4 2.11840 -0.00010 0.00010 -0.00015 -0.00005 2.11835 A5 2.25867 0.00006 -0.00015 0.00018 0.00004 2.25871 A6 1.79558 -0.00005 -0.00001 -0.00000 -0.00001 1.79557 A7 1.79349 -0.00008 0.00002 -0.00009 -0.00007 1.79343 A8 1.96634 0.00005 -0.00026 0.00037 0.00011 1.96645 A9 2.00177 0.00008 0.00000 0.00004 0.00004 2.00181 A10 2.12593 -0.00002 -0.00005 0.00008 0.00004 2.12597 A11 2.15546 -0.00005 0.00004 -0.00013 -0.00008 2.15538 A12 1.92789 0.00002 -0.00005 0.00006 0.00002 1.92790 A13 2.15085 -0.00004 -0.00030 -0.00014 -0.00043 2.15041 A14 2.20441 0.00003 0.00034 0.00007 0.00042 2.20482 A15 1.98795 0.00000 -0.00001 -0.00001 -0.00002 1.98793 A16 1.88980 0.00001 0.00007 -0.00009 -0.00002 1.88978 A17 1.85669 -0.00002 0.00053 -0.00033 0.00020 1.85689 A18 1.92782 0.00000 -0.00019 0.00006 -0.00014 1.92769 A19 1.90779 0.00001 -0.00007 0.00013 0.00006 1.90785 A20 1.89034 0.00000 -0.00033 0.00025 -0.00008 1.89026 A21 1.91390 0.00002 0.00009 0.00013 0.00023 1.91413 A22 1.92443 0.00000 -0.00074 0.00067 -0.00007 1.92435 A23 1.86754 -0.00002 0.00055 -0.00052 0.00003 1.86757 A24 1.89999 -0.00003 -0.00005 0.00007 0.00003 1.90002 A25 1.92521 -0.00001 -0.00014 -0.00017 -0.00031 1.92490 A26 1.93273 0.00004 0.00028 -0.00018 0.00010 1.93283 A27 1.96034 0.00002 -0.00027 0.00014 -0.00013 1.96021 A28 1.93479 -0.00003 -0.00113 0.00094 -0.00019 1.93460 A29 1.87882 0.00000 0.00095 -0.00072 0.00023 1.87905 A30 1.91298 0.00002 0.00033 0.00005 0.00038 1.91336 A31 1.89215 -0.00001 0.00007 -0.00021 -0.00014 1.89201 A32 1.88234 -0.00000 0.00010 -0.00027 -0.00016 1.88218 A33 1.93589 0.00003 0.00023 0.00010 0.00034 1.93622 A34 1.91781 -0.00001 -0.00025 0.00006 -0.00019 1.91763 A35 1.93352 -0.00002 -0.00006 -0.00015 -0.00021 1.93331 A36 1.89227 -0.00001 0.00001 0.00001 0.00002 1.89229 A37 1.89643 0.00000 0.00011 0.00003 0.00013 1.89657 A38 1.88670 0.00000 -0.00004 -0.00005 -0.00010 1.88660 A39 1.97996 -0.00002 0.00022 -0.00028 -0.00006 1.97990 A40 2.13877 -0.00017 0.00007 -0.00060 -0.00052 2.13825 A41 2.16419 0.00019 -0.00029 0.00087 0.00058 2.16477 A42 1.93078 0.00005 0.00004 0.00014 0.00018 1.93096 A43 2.10016 -0.00002 -0.00016 -0.00002 -0.00018 2.09998 A44 2.25207 -0.00003 0.00012 -0.00009 0.00002 2.25210 A45 1.98775 -0.00005 0.00014 -0.00028 -0.00015 1.98760 A46 2.09006 0.00002 -0.00009 0.00012 0.00003 2.09009 A47 2.20526 0.00003 -0.00004 0.00016 0.00012 2.20538 A48 2.11509 0.00004 0.00004 0.00014 0.00017 2.11527 A49 2.09809 -0.00000 -0.00005 0.00004 -0.00001 2.09808 A50 2.07000 -0.00004 0.00001 -0.00018 -0.00017 2.06983 A51 2.11127 0.00001 -0.00000 0.00009 0.00009 2.11135 A52 2.09994 -0.00001 0.00023 -0.00009 0.00013 2.10007 A53 2.07190 -0.00001 -0.00022 0.00001 -0.00021 2.07169 A54 2.09201 0.00001 -0.00013 0.00010 -0.00003 2.09198 A55 2.09695 -0.00000 -0.00012 0.00007 -0.00005 2.09690 A56 2.09421 -0.00000 0.00025 -0.00017 0.00008 2.09429 A57 2.09597 0.00001 -0.00014 0.00008 -0.00006 2.09592 A58 2.09711 -0.00000 -0.00011 0.00011 -0.00000 2.09711 A59 2.09010 -0.00000 0.00025 -0.00019 0.00006 2.09016 A60 2.09227 -0.00001 -0.00019 0.00010 -0.00009 2.09218 A61 2.09373 0.00000 0.00025 -0.00013 0.00013 2.09386 A62 2.09718 0.00000 -0.00006 0.00003 -0.00004 2.09714 A63 2.11070 0.00003 0.00006 0.00008 0.00015 2.11085 A64 2.08552 -0.00002 0.00004 -0.00011 -0.00007 2.08545 A65 2.08694 -0.00001 -0.00011 0.00003 -0.00008 2.08686 A66 2.10088 -0.00004 0.00012 -0.00012 -0.00000 2.10088 A67 2.14902 0.00003 0.00004 -0.00001 0.00003 2.14906 A68 2.03325 0.00001 -0.00016 0.00012 -0.00003 2.03321 A69 2.09266 0.00003 0.00018 0.00001 0.00019 2.09285 A70 2.09069 0.00001 -0.00003 0.00007 0.00004 2.09073 A71 2.09983 -0.00004 -0.00015 -0.00008 -0.00023 2.09960 A72 2.06416 0.00000 0.00009 0.00000 0.00010 2.06425 A73 2.07119 0.00003 0.00014 0.00005 0.00020 2.07139 A74 2.14783 -0.00004 -0.00023 -0.00006 -0.00029 2.14754 A75 2.05490 0.00000 0.00014 -0.00000 0.00013 2.05503 A76 2.10815 0.00001 -0.00013 0.00003 -0.00010 2.10805 A77 2.12014 -0.00001 -0.00001 -0.00003 -0.00004 2.12010 A78 2.08062 0.00001 -0.00005 0.00006 0.00001 2.08063 A79 2.11684 -0.00002 -0.00003 -0.00004 -0.00006 2.11677 A80 2.08573 0.00000 0.00008 -0.00002 0.00005 2.08578 A81 2.08213 0.00003 0.00001 0.00005 0.00007 2.08220 A82 2.04394 -0.00001 -0.00014 0.00008 -0.00006 2.04389 A83 2.15711 -0.00002 0.00012 -0.00013 -0.00001 2.15710 A84 3.14180 -0.00004 0.00026 -0.00049 -0.00024 3.14156 A85 3.14118 0.00006 0.00093 0.00057 0.00150 3.14268 D1 0.00010 -0.00004 0.00038 -0.00109 -0.00071 -0.00061 D2 3.11801 -0.00003 0.00114 -0.00188 -0.00074 3.11727 D3 0.00535 0.00004 -0.00093 0.00150 0.00057 0.00592 D4 -3.11807 0.00000 -0.00079 0.00006 -0.00072 -3.11880 D5 1.32941 -0.00002 0.00025 -0.00135 -0.00110 1.32831 D6 -0.76245 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-0.00021 0.00023 0.00002 -0.00237 D25 3.12915 -0.00002 -0.00016 -0.00009 -0.00025 3.12890 D26 -0.00555 0.00003 0.00028 0.00037 0.00064 -0.00490 D27 -3.12306 0.00002 -0.00051 0.00120 0.00069 -3.12237 D28 0.00992 0.00000 -0.00103 0.00084 -0.00019 0.00973 D29 3.13657 -0.00000 -0.00071 0.00036 -0.00034 3.13623 D30 0.96308 -0.00002 0.00296 -0.00151 0.00145 0.96453 D31 3.06982 -0.00003 0.00209 -0.00057 0.00152 3.07133 D32 -1.08941 0.00000 0.00232 -0.00085 0.00147 -1.08794 D33 3.09416 -0.00001 0.00291 -0.00160 0.00131 3.09547 D34 -1.08229 -0.00001 0.00203 -0.00066 0.00137 -1.08092 D35 1.04167 0.00001 0.00226 -0.00094 0.00132 1.04300 D36 -1.11078 0.00000 0.00235 -0.00118 0.00117 -1.10961 D37 0.99596 -0.00000 0.00147 -0.00024 0.00123 0.99718 D38 3.11992 0.00002 0.00170 -0.00052 0.00118 3.12110 D39 -1.09228 -0.00000 -0.00010 -0.00016 -0.00026 -1.09254 D40 1.05437 0.00002 -0.00070 0.00070 0.00000 1.05437 D41 3.10928 -0.00000 -0.00065 0.00048 -0.00016 3.10912 D42 3.09066 -0.00001 0.00026 -0.00077 -0.00051 3.09015 D43 -1.04588 0.00001 -0.00034 0.00009 -0.00025 -1.04613 D44 1.00903 -0.00001 -0.00028 -0.00013 -0.00041 1.00862 D45 0.97127 -0.00001 0.00029 -0.00050 -0.00021 0.97107 D46 3.11792 0.00001 -0.00031 0.00036 0.00006 3.11797 D47 -1.11035 -0.00001 -0.00025 0.00014 -0.00011 -1.11046 D48 -0.01602 0.00000 -0.00054 0.00005 -0.00049 -0.01651 D49 3.13462 0.00002 -0.00084 0.00065 -0.00019 3.13443 D50 2.06487 0.00001 -0.00018 -0.00020 -0.00037 2.06449 D51 -1.06769 0.00002 -0.00048 0.00041 -0.00007 -1.06775 D52 -2.11387 -0.00001 -0.00014 -0.00033 -0.00047 -2.11434 D53 1.03677 0.00000 -0.00044 0.00027 -0.00017 1.03660 D54 1.03405 -0.00000 0.00007 0.00062 0.00069 1.03473 D55 3.12606 0.00000 0.00007 0.00074 0.00080 3.12686 D56 -1.07354 -0.00002 -0.00018 0.00061 0.00043 -1.07311 D57 -1.12481 0.00001 0.00148 -0.00074 0.00074 -1.12407 D58 0.96720 0.00001 0.00147 -0.00062 0.00086 0.96805 D59 3.05078 -0.00000 0.00122 -0.00074 0.00049 3.05127 D60 3.10786 0.00000 0.00113 -0.00032 0.00080 3.10866 D61 -1.08331 0.00001 0.00112 -0.00020 0.00092 -1.08239 D62 1.00027 -0.00001 0.00087 -0.00032 0.00055 1.00082 D63 2.31665 0.00000 -0.00115 0.00105 -0.00010 2.31655 D64 -0.85115 0.00002 -0.00030 0.00015 -0.00015 -0.85130 D65 -1.79275 0.00002 -0.00205 0.00192 -0.00013 -1.79288 D66 1.32263 0.00003 -0.00120 0.00103 -0.00018 1.32245 D67 0.26388 0.00002 -0.00172 0.00154 -0.00018 0.26371 D68 -2.90392 0.00004 -0.00087 0.00065 -0.00022 -2.90414 D69 -0.00962 -0.00003 0.00129 -0.00164 -0.00035 -0.00997 D70 -3.13511 -0.00003 0.00094 -0.00113 -0.00018 -3.13530 D71 3.11178 0.00001 0.00113 -0.00004 0.00109 3.11287 D72 -0.01371 0.00001 0.00078 0.00047 0.00125 -0.01245 D73 2.90836 0.00005 0.00787 0.00273 0.01060 2.91896 D74 -0.23672 0.00005 0.00769 0.00280 0.01049 -0.22623 D75 -0.25019 0.00004 0.00824 0.00219 0.01043 -0.23976 D76 2.88791 0.00004 0.00806 0.00226 0.01032 2.89823 D77 3.13004 0.00000 0.00011 0.00022 0.00033 3.13037 D78 -0.02497 0.00001 0.00088 0.00026 0.00114 -0.02383 D79 -0.00812 0.00000 0.00028 0.00016 0.00044 -0.00768 D80 3.12006 0.00001 0.00106 0.00019 0.00125 3.12130 D81 -3.13197 -0.00000 -0.00012 -0.00009 -0.00020 -3.13218 D82 0.00193 -0.00000 -0.00002 -0.00006 -0.00008 0.00185 D83 0.00622 -0.00000 -0.00029 -0.00002 -0.00031 0.00591 D84 3.14013 -0.00000 -0.00020 0.00001 -0.00019 3.13994 D85 0.00484 -0.00000 -0.00007 -0.00017 -0.00024 0.00460 D86 3.13894 -0.00000 0.00023 -0.00013 0.00010 3.13904 D87 -3.12355 -0.00001 -0.00084 -0.00020 -0.00104 -3.12458 D88 0.01055 -0.00001 -0.00054 -0.00016 -0.00070 0.00986 D89 3.14005 -0.00000 0.00001 -0.00006 -0.00004 3.14001 D90 0.00046 -0.00000 -0.00014 0.00005 -0.00009 0.00037 D91 0.00594 -0.00001 -0.00028 -0.00010 -0.00038 0.00556 D92 -3.13365 -0.00000 -0.00043 0.00001 -0.00043 -3.13408 D93 3.14126 0.00001 -0.00002 0.00019 0.00017 3.14143 D94 0.00236 0.00000 -0.00001 0.00005 0.00004 0.00240 D95 -0.00233 0.00000 0.00013 0.00008 0.00021 -0.00211 D96 -3.14123 0.00000 0.00014 -0.00006 0.00008 -3.14115 D97 -0.00108 -0.00000 0.00009 -0.00010 -0.00001 -0.00109 D98 -3.13498 -0.00000 -0.00001 -0.00013 -0.00014 -3.13512 D99 3.13782 0.00000 0.00008 0.00004 0.00012 3.13794 D100 0.00392 0.00000 -0.00002 0.00002 -0.00000 0.00391 D101 -3.13383 0.00001 -0.00019 0.00043 0.00024 -3.13359 D102 0.01019 0.00001 -0.00002 0.00045 0.00043 0.01062 D103 -0.00070 -0.00000 0.00009 -0.00013 -0.00004 -0.00074 D104 -3.13986 0.00000 0.00026 -0.00012 0.00014 -3.13972 D105 -0.00572 -0.00001 0.00026 -0.00066 -0.00040 -0.00612 D106 3.13520 -0.00001 0.00016 -0.00036 -0.00020 3.13500 D107 -3.13860 0.00001 -0.00002 -0.00008 -0.00010 -3.13870 D108 0.00232 0.00000 -0.00013 0.00022 0.00009 0.00241 D109 3.14065 0.00000 0.00000 0.00001 0.00001 3.14066 D110 -0.00112 -0.00000 -0.00007 -0.00000 -0.00007 -0.00119 D111 -0.00338 -0.00000 -0.00017 -0.00001 -0.00018 -0.00356 D112 3.13803 -0.00001 -0.00024 -0.00001 -0.00025 3.13778 D113 -3.14039 0.00000 0.00001 0.00005 0.00005 -3.14034 D114 0.00115 -0.00000 -0.00007 0.00002 -0.00006 0.00109 D115 0.00138 0.00000 0.00007 0.00005 0.00013 0.00151 D116 -3.14026 -0.00000 -0.00001 0.00002 0.00002 -3.14025 D117 0.00020 -0.00000 -0.00011 0.00003 -0.00008 0.00012 D118 -3.14081 -0.00001 -0.00010 -0.00004 -0.00014 -3.14095 D119 -3.14134 0.00000 -0.00003 0.00006 0.00003 -3.14131 D120 0.00084 -0.00000 -0.00002 -0.00001 -0.00003 0.00081 D121 3.13884 -0.00000 0.00004 0.00012 0.00016 3.13900 D122 -0.00210 -0.00000 0.00015 -0.00018 -0.00003 -0.00213 D123 -0.00333 -0.00000 0.00003 0.00019 0.00022 -0.00311 D124 3.13892 0.00000 0.00014 -0.00011 0.00003 3.13895 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.038634 0.001800 NO RMS Displacement 0.006380 0.001200 NO Predicted change in Energy=-1.177267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930769 8.083755 6.768341 2 9 0 -1.989726 10.797898 2.723622 3 9 0 2.438372 9.274493 -0.046562 4 8 0 1.115450 8.456886 4.501065 5 7 0 1.102198 11.310641 5.048435 6 7 0 2.127549 11.127378 5.923696 7 7 0 2.596665 12.826599 4.509960 8 7 0 -0.480538 7.372739 6.522248 9 7 0 3.715539 4.006215 11.951536 10 6 0 2.995573 12.055019 5.558974 11 6 0 1.403768 12.330356 4.218933 12 6 0 -0.096508 10.484671 5.100973 13 6 0 -0.035369 9.221473 4.183996 14 6 0 -1.338486 8.364928 4.409254 15 6 0 -1.394883 7.130745 3.485878 16 6 0 -1.450829 7.925998 5.850454 17 6 0 -2.148685 7.350773 8.119214 18 6 0 -0.847591 7.042436 7.815534 19 6 0 2.947213 4.520836 11.256409 20 6 0 0.130051 6.400885 8.711790 21 6 0 -0.109701 6.292383 10.092070 22 6 0 0.807057 5.676306 10.928825 23 6 0 1.998049 5.155093 10.398058 24 6 0 2.252733 5.261861 9.022831 25 6 0 1.326646 5.878906 8.194453 26 6 0 0.093680 9.637358 2.714100 27 6 0 1.218131 9.265357 1.969974 28 6 0 1.329300 9.654103 0.646151 29 6 0 0.366911 10.408307 -0.002313 30 6 0 -0.758375 10.787038 0.724850 31 6 0 -0.868702 10.399819 2.049454 32 1 0 3.939283 12.182687 6.067507 33 1 0 0.739807 12.676482 3.442566 34 1 0 0.929012 7.982913 5.333922 35 1 0 -2.195523 9.001422 4.186035 36 1 0 -2.690918 7.179931 9.035183 37 1 0 -1.014257 6.701722 10.523576 38 1 0 0.609762 5.602202 11.990759 39 1 0 3.169823 4.860786 8.609830 40 1 0 1.525287 5.953177 7.133899 41 1 0 1.995142 8.673381 2.431221 42 1 0 0.490845 10.690971 -1.039516 43 1 0 -1.546465 11.376660 0.274360 44 1 0 -0.951059 11.105752 4.836543 45 1 0 -0.208878 10.171984 6.137421 46 1 0 -0.535233 6.479960 3.652024 47 1 0 -2.303579 6.559504 3.685057 48 1 0 -1.407134 7.432221 2.437371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961037 0.000000 3 F 8.757193 5.440840 0.000000 4 O 4.653134 4.275717 4.806195 0.000000 5 N 5.443867 3.902263 5.647146 2.905806 0.000000 6 N 5.963526 5.225034 6.258895 3.190572 1.360519 7 N 7.625443 5.323684 5.779654 4.613943 2.195795 8 N 2.563150 5.332815 7.435453 2.794232 4.492689 9 N 9.362972 12.799664 13.165874 9.059716 10.384460 10 C 7.235677 5.871352 6.282025 4.195307 2.097526 11 C 6.581893 4.012503 5.348192 3.894419 1.348642 12 C 4.071553 3.055189 5.864065 2.437344 1.456669 13 C 4.044327 2.904706 4.901003 1.417572 2.530995 14 C 2.860020 3.030645 5.911536 2.457374 3.878494 15 C 3.747231 3.792477 5.636278 3.015132 5.113563 16 C 1.748607 4.279637 7.191600 2.947622 4.314741 17 C 1.724463 6.404713 9.561468 4.996905 5.973146 18 C 2.553544 6.429271 8.808642 4.103645 5.447577 19 C 8.209008 11.686887 12.272462 8.030101 9.383202 20 C 3.997207 7.725629 9.502353 4.788357 6.202496 21 C 4.713238 8.839015 10.870948 6.119265 7.217331 22 C 6.089070 10.068667 11.664787 7.010195 8.149345 23 C 6.785657 10.326691 11.236255 6.815816 8.204376 24 C 6.317792 9.398202 9.919151 5.652253 7.328527 25 C 5.002073 8.069993 8.982219 4.509068 6.281047 26 C 5.291299 2.384853 3.640125 2.372925 3.044028 27 C 6.452432 3.634145 2.357009 2.659058 3.697776 28 C 7.622033 4.079227 1.361615 4.042205 4.709119 29 C 7.881624 3.624395 2.361873 4.964753 5.183137 30 C 6.967841 2.347644 3.619677 4.816702 4.735955 31 C 5.646607 1.367357 4.073866 3.704355 3.702422 32 H 8.030568 6.946392 6.934852 4.930454 3.138157 33 H 6.754780 3.390621 5.160685 4.366523 2.139080 34 H 4.118936 4.822534 5.735500 0.976248 3.344439 35 H 2.837429 2.325581 6.281912 3.370208 4.117182 36 H 2.452142 7.308704 10.638369 6.056177 6.880745 37 H 4.436758 8.863943 11.413484 6.624719 7.463156 38 H 6.779905 10.937661 12.717179 8.031218 9.001369 39 H 7.141137 9.824342 9.744175 5.833896 7.652401 40 H 4.952720 7.434863 7.963911 3.656274 5.764598 41 H 6.589603 4.525289 2.587895 2.259420 3.821296 42 H 8.914463 4.508423 2.604848 6.006605 6.149869 43 H 7.411566 2.555451 4.516749 5.785836 5.459996 44 H 4.096774 2.374455 6.219845 3.376314 2.074305 45 H 3.488187 3.900924 6.786388 2.715339 2.049720 46 H 4.245254 4.649953 5.507384 2.711800 5.288348 47 H 3.496191 4.357389 6.616815 3.994456 6.002618 48 H 4.637161 3.427701 4.934755 3.416460 5.306274 6 7 8 9 10 6 N 0.000000 7 N 2.259662 0.000000 8 N 4.610607 6.577467 0.000000 9 N 9.464013 11.594314 7.643148 0.000000 10 C 1.321743 1.361945 5.910583 10.303710 0.000000 11 C 2.208445 1.324371 5.782200 11.594342 2.098896 12 C 2.456904 3.617611 3.442619 10.170168 3.498103 13 C 3.367082 4.475577 3.013871 10.079827 4.371059 14 C 4.683809 5.949964 2.487018 10.071125 5.807125 15 C 5.858631 7.030217 3.180272 10.370461 6.915367 16 C 4.801977 6.495770 1.303406 8.903890 6.074888 17 C 6.113037 8.095044 2.309436 7.762853 7.426180 18 C 5.396041 7.499751 1.384347 6.866390 6.707307 19 C 8.529717 10.706221 6.503469 1.156876 9.446005 20 C 5.839795 8.064079 2.472128 5.393155 7.079597 21 C 6.764452 9.010014 3.748109 4.828730 7.962390 22 C 7.517260 9.774007 4.894252 3.506338 8.620492 23 C 7.463570 9.689172 5.107176 2.585148 8.486505 24 C 6.635104 8.815303 4.263742 3.506246 7.661404 25 C 5.774447 7.966108 2.879882 4.830058 6.919208 26 C 4.081456 4.434107 4.467686 11.408675 4.728570 27 C 4.463864 4.586320 5.214468 11.555397 4.880824 28 C 5.537167 5.157515 6.558098 12.860968 5.716354 29 C 6.223704 5.583954 7.245878 13.967627 6.367844 30 C 5.955869 5.453729 6.733829 13.857631 6.250492 31 C 4.951425 4.894090 5.414774 12.646923 5.476225 32 H 2.101604 2.154809 6.548069 10.076038 1.079581 33 H 3.237523 2.147042 6.253269 12.507241 3.154977 34 H 3.416428 5.188572 1.941973 8.208025 4.572020 35 H 5.121338 6.140193 3.324406 10.963382 6.177126 36 H 6.962852 8.962200 3.352282 7.721417 8.257523 37 H 7.114512 9.312168 4.092157 5.628126 8.329694 38 H 8.345089 10.587826 5.850485 3.492071 9.418004 39 H 6.897234 8.977284 4.898270 3.492147 7.816334 40 H 5.347866 7.434840 2.532313 5.638926 6.471059 41 H 4.270482 4.683183 4.955518 10.741443 4.713723 42 H 7.166280 6.308096 8.314717 14.961686 7.188489 43 H 6.743553 6.099849 7.496912 14.777299 7.001244 44 H 3.264995 3.956554 4.122908 11.081682 4.122974 45 H 2.533248 4.191263 2.838602 9.339255 3.761506 46 H 5.818023 7.129142 3.006365 9.647299 6.869085 47 H 6.746248 7.998083 3.469075 10.539627 7.860869 48 H 6.188912 7.030316 4.189073 11.335723 7.106229 11 12 13 14 15 11 C 0.000000 12 C 2.536805 0.000000 13 C 3.426002 1.562131 0.000000 14 C 4.825018 2.552311 1.575603 0.000000 15 C 5.950275 3.942477 2.589747 1.542404 0.000000 16 C 5.496267 2.990437 2.541429 1.510741 2.495351 17 C 7.254541 4.810667 4.842681 3.930488 4.699407 18 C 6.779842 4.447690 4.312305 3.686829 4.365002 19 C 10.625295 9.095107 9.000601 8.945825 9.276129 20 C 7.547632 5.455882 5.337041 4.952362 5.492566 21 C 8.558122 6.518167 6.594728 6.172500 6.782058 22 C 9.468638 7.609249 7.666199 7.371353 7.896923 23 C 9.487843 7.800685 7.699662 7.569761 7.949428 24 C 8.588469 6.941012 6.657947 6.618986 6.888808 25 C 7.578384 5.727832 5.395517 5.254614 5.580725 26 C 3.351580 2.539935 1.533039 2.558070 3.015720 27 C 3.806113 3.608068 2.544618 3.646525 3.698969 28 C 4.464599 4.750601 3.816522 4.789572 4.674672 29 C 4.752711 5.124852 4.369850 5.152252 5.100374 30 C 4.389226 4.436208 3.865154 4.447243 4.625678 31 C 3.687510 3.148849 2.576667 3.151212 3.609298 32 H 3.141317 4.483867 5.302289 6.721603 7.787186 33 H 1.078607 2.872938 3.617693 4.882959 5.942557 34 H 4.513187 2.713807 1.945865 2.478405 3.089004 35 H 4.902834 2.728186 2.171333 1.090625 2.151901 36 H 8.154115 5.755890 5.895239 4.963115 5.698852 37 H 8.790728 6.675148 6.891854 6.344787 7.061029 38 H 10.310179 8.473870 8.629071 8.301057 8.870628 39 H 8.842704 7.389796 6.991199 7.088632 7.228011 40 H 7.012860 5.224696 4.671118 4.630490 4.818933 41 H 4.113284 3.844911 2.737809 3.888551 3.870955 42 H 5.583216 6.171965 5.451734 6.200485 6.058909 43 H 5.017276 5.118027 4.713119 5.119680 5.325844 44 H 2.725125 1.089000 2.194268 2.800855 4.221606 45 H 3.307536 1.088405 2.179322 2.743725 4.205523 46 H 6.189365 4.281312 2.837032 2.184425 1.090927 47 H 6.879838 4.720478 3.532675 2.171502 1.091658 48 H 5.921728 4.257929 2.851992 2.182424 1.091056 16 17 18 19 20 16 C 0.000000 17 C 2.442367 0.000000 18 C 2.237436 1.371181 0.000000 19 C 7.756433 6.619571 5.709521 0.000000 20 C 3.607271 2.538912 1.473312 4.236280 0.000000 21 C 4.739054 3.028169 2.507923 3.720052 1.405143 22 C 5.995750 4.408420 3.781105 2.454117 2.428702 23 C 6.344555 5.216277 4.281257 1.428272 2.808008 24 C 5.556795 4.955054 3.773596 2.453628 2.428971 25 C 4.171245 3.774915 2.494933 3.721044 1.404258 26 C 3.892425 6.282668 5.800365 10.358209 6.815304 27 C 4.896463 7.267339 6.586285 10.570623 7.405485 28 C 6.148189 8.558526 7.934715 11.897295 8.779303 29 C 6.612179 9.035261 8.597839 12.964532 9.594328 30 C 5.910740 8.271486 8.019214 12.802749 9.155263 31 C 4.572337 6.912092 6.672342 11.571157 7.834265 32 H 6.871668 8.038672 7.238228 9.306603 7.411594 33 H 5.758811 7.653600 7.306515 11.508404 8.217035 34 H 2.435916 4.198769 3.193620 7.150871 3.814596 35 H 2.116931 4.265763 4.339102 9.824132 5.714329 36 H 3.498134 1.078055 2.214566 6.617639 2.944378 37 H 4.850518 2.736632 2.734476 4.581109 2.163912 38 H 6.881091 5.065116 4.650877 2.678115 3.408761 39 H 6.193554 5.892985 4.640056 2.677592 3.409181 40 H 3.794275 4.052430 2.698456 4.590050 2.153338 41 H 4.911664 7.160576 6.303327 9.799694 6.934576 42 H 7.673777 10.099820 9.670322 13.974766 10.659409 43 H 6.558127 8.838108 8.726008 13.704045 9.937770 44 H 3.374702 5.129337 5.039407 9.988609 6.190486 45 H 2.582488 3.955955 3.608059 8.252298 4.578585 46 H 2.786114 4.828801 4.212927 8.590242 5.103929 47 H 2.698783 4.506866 4.406128 9.436755 5.587107 48 H 3.448892 5.730608 5.421222 10.257286 6.541783 21 22 23 24 25 21 C 0.000000 22 C 1.385696 0.000000 23 C 2.414470 1.404221 0.000000 24 C 2.790402 2.427871 1.402681 0.000000 25 C 2.415576 2.790665 2.414656 1.387297 0.000000 26 C 8.103374 9.147707 9.097281 7.975373 6.758730 27 C 8.750437 9.659776 9.409311 8.175645 7.086886 28 C 10.129031 11.037617 10.760483 9.503330 8.439726 29 C 10.911671 11.919536 11.765398 10.559141 9.414007 30 C 10.409971 11.519169 11.527689 10.413973 9.177801 31 C 9.062604 10.196223 10.267648 9.207060 7.938464 32 H 8.202869 8.704955 8.479926 7.712083 7.147547 33 H 9.257121 10.249442 10.321499 9.402389 8.314556 34 H 5.155268 6.052953 5.897870 4.771206 3.573177 35 H 6.824280 8.095499 8.424341 7.560813 6.182491 36 H 2.927018 4.252363 5.286190 5.302719 4.305846 37 H 1.082580 2.129059 3.388481 3.872811 3.403186 38 H 2.144527 1.082646 2.159617 3.409367 3.873297 39 H 3.873213 3.409615 2.158108 1.082813 2.146255 40 H 3.396913 3.872205 3.393401 2.138962 1.081549 41 H 8.293860 9.088634 8.709124 7.426583 6.439783 42 H 11.984175 12.980294 12.795925 11.568505 10.446086 43 H 11.149062 12.310594 12.400029 11.329625 10.060215 44 H 7.176138 8.347799 8.662449 7.870219 6.616903 45 H 5.540793 6.648368 6.942100 6.204388 5.001973 46 H 6.456814 7.443079 7.326783 6.172688 4.945858 47 H 6.777483 7.932734 8.095724 7.136924 5.828927 48 H 7.847100 8.949338 8.952827 7.840495 6.559750 26 27 28 29 30 26 C 0.000000 27 C 1.398749 0.000000 28 C 2.409036 1.384193 0.000000 29 C 2.836885 2.433275 1.384024 0.000000 30 C 2.450485 2.787906 2.376578 1.392290 0.000000 31 C 1.396166 2.376593 2.712299 2.395111 1.384444 32 H 5.701991 5.718852 6.526627 7.263125 7.249815 33 H 3.191303 3.746077 4.159593 4.141359 3.633253 34 H 3.209118 3.611703 4.992825 5.888455 5.652781 35 H 2.794898 4.078433 5.037970 5.107607 4.151339 36 H 7.331372 8.339475 9.625982 10.072193 9.263237 37 H 8.416258 9.204341 10.572244 11.244588 10.619337 38 H 10.129424 10.686671 12.067965 12.922515 12.476980 39 H 8.187670 8.203477 9.475421 10.620750 10.617161 40 H 5.929361 6.142557 7.471689 8.492088 8.346091 41 H 2.150542 1.080245 2.142810 3.403409 3.867958 42 H 3.918862 3.408571 2.149320 1.082150 2.163971 43 H 3.415783 3.869845 3.372752 2.162235 1.082442 44 H 2.784317 4.038522 4.986653 5.063398 4.128526 45 H 3.478001 4.497326 5.726102 6.171200 5.475049 46 H 3.353266 3.696216 4.752572 5.440584 5.212394 47 H 4.020297 4.760839 5.657676 5.961669 5.387255 48 H 2.681726 3.235871 3.953897 4.237498 3.822096 31 32 33 34 35 31 C 0.000000 32 H 6.514606 0.000000 33 H 3.116288 4.167829 0.000000 34 H 4.456562 5.219002 5.063854 0.000000 35 H 2.877663 7.162139 4.761825 3.481052 0.000000 36 H 7.904971 8.820104 8.559166 5.239084 5.203603 37 H 9.247046 8.627578 9.429487 5.687728 6.844592 38 H 11.136990 9.459038 11.096574 7.076947 8.963149 39 H 9.488367 7.788819 9.679396 5.049801 8.093316 40 H 7.166268 6.765454 7.710108 2.777641 5.641465 41 H 3.365700 5.414563 4.315496 3.168446 4.555069 42 H 3.387458 8.039075 4.908492 6.938753 6.113716 43 H 2.136478 8.018957 4.117536 6.576068 4.622146 44 H 2.876280 5.156599 2.696182 3.678882 2.529833 45 H 4.147138 4.610321 3.799311 2.594693 3.020742 46 H 4.247909 7.640481 6.329809 2.689175 3.065860 47 H 4.413852 8.733246 6.836550 3.898011 2.495119 48 H 3.040893 8.020536 5.755176 3.761761 2.478260 36 37 38 39 40 36 H 0.000000 37 H 2.292420 0.000000 38 H 4.703100 2.449287 0.000000 39 H 6.317249 4.955603 4.305147 0.000000 40 H 4.784996 4.301106 4.954842 2.464993 0.000000 41 H 8.234188 8.856079 10.135886 7.354656 5.453022 42 H 11.133309 12.324145 13.989203 11.587833 9.503762 43 H 9.781325 11.277620 13.238870 11.583611 9.268393 44 H 6.005643 7.193179 9.160132 8.379675 6.161101 45 H 4.848703 5.650638 7.470920 6.762932 4.668900 46 H 5.840833 6.891797 8.462622 6.397578 4.080037 47 H 5.399890 6.960454 8.853738 7.556267 5.188676 48 H 6.726282 8.128634 9.933985 8.103090 5.730972 41 42 43 44 45 41 H 0.000000 42 H 4.287143 0.000000 43 H 4.950025 2.519339 0.000000 44 H 4.514654 6.064586 4.608841 0.000000 45 H 4.565023 7.229619 6.133177 1.764947 0.000000 46 H 3.564302 6.387175 6.033976 4.793114 4.462594 47 H 4.951725 6.870183 5.950720 4.880942 4.842713 48 H 3.621601 5.129378 4.500737 4.411220 4.757361 46 47 48 46 H 0.000000 47 H 1.770442 0.000000 48 H 1.772679 1.766909 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256614 0.0704312 0.0648549 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 3100.4000040625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.007644 -0.001211 0.002415 Rot= 1.000000 0.000073 -0.000098 0.000180 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3612 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 733 46. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82693859 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000084882 0.000014566 0.000043014 2 9 0.000025085 0.000005350 -0.000016901 3 9 0.000043755 -0.000015572 -0.000026220 4 8 0.000054579 -0.000003133 -0.000073757 5 7 -0.000000992 0.000179362 0.000025226 6 7 0.000031628 -0.000030858 0.000043341 7 7 0.000059823 0.000059606 -0.000051070 8 7 -0.000129260 0.000095781 -0.000027383 9 7 0.000003211 0.000020401 0.000004038 10 6 -0.000099214 -0.000062837 0.000012740 11 6 0.000028477 -0.000116728 0.000006704 12 6 -0.000041302 -0.000130676 -0.000038559 13 6 -0.000078950 0.000075467 -0.000091710 14 6 -0.000020092 -0.000002412 0.000007400 15 6 -0.000008000 0.000005345 0.000016745 16 6 0.000273352 -0.000112126 -0.000030940 17 6 -0.000000700 0.000029459 -0.000072246 18 6 0.000025927 -0.000063202 0.000086934 19 6 0.000011083 -0.000054042 0.000001825 20 6 0.000007229 0.000012786 -0.000030095 21 6 0.000004210 -0.000024964 -0.000048057 22 6 0.000045811 -0.000007226 -0.000033219 23 6 -0.000015311 0.000018958 0.000022781 24 6 -0.000006030 0.000000025 0.000028294 25 6 -0.000040352 0.000043725 0.000030086 26 6 -0.000037791 -0.000018030 0.000033867 27 6 0.000021327 0.000007428 -0.000021547 28 6 -0.000067806 0.000006562 0.000085559 29 6 0.000023062 0.000006055 -0.000032964 30 6 0.000016043 -0.000002172 -0.000016952 31 6 -0.000028305 -0.000014169 0.000067999 32 1 0.000001818 0.000011674 -0.000010480 33 1 -0.000007011 0.000026709 0.000013033 34 1 -0.000023610 -0.000015165 0.000057232 35 1 0.000017887 0.000050677 0.000007693 36 1 0.000003061 0.000015528 -0.000004695 37 1 -0.000005299 -0.000009065 0.000008121 38 1 0.000015144 -0.000004400 -0.000006827 39 1 -0.000009397 0.000002467 0.000009723 40 1 -0.000001927 -0.000001235 -0.000001367 41 1 0.000007926 -0.000007402 -0.000010528 42 1 -0.000013017 0.000004485 0.000005282 43 1 -0.000001469 0.000002815 -0.000002553 44 1 -0.000012704 0.000030919 0.000001876 45 1 0.000037227 -0.000011347 0.000019973 46 1 0.000000914 -0.000001237 0.000000437 47 1 -0.000017530 -0.000017444 -0.000001947 48 1 -0.000007629 -0.000000710 0.000010094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273352 RMS 0.000047524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118912 RMS 0.000024711 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.88D-06 DEPred=-1.18D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 7.1352D-01 6.7456D-02 Trust test= 1.60D+00 RLast= 2.25D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00231 0.00290 0.00542 0.00710 Eigenvalues --- 0.00823 0.00985 0.01256 0.01525 0.01587 Eigenvalues --- 0.01762 0.01843 0.02010 0.02040 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02155 0.02158 Eigenvalues --- 0.02161 0.02181 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02257 0.02271 0.02284 Eigenvalues --- 0.02333 0.02420 0.02473 0.02507 0.02719 Eigenvalues --- 0.03538 0.04267 0.04354 0.04707 0.05107 Eigenvalues --- 0.05393 0.05461 0.05592 0.05804 0.06080 Eigenvalues --- 0.06911 0.08123 0.08582 0.09729 0.12826 Eigenvalues --- 0.15705 0.15874 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16022 0.16089 0.16133 0.16737 0.18021 Eigenvalues --- 0.18153 0.19290 0.20659 0.21971 0.22046 Eigenvalues --- 0.22388 0.22812 0.22930 0.23597 0.23695 Eigenvalues --- 0.24224 0.24488 0.24672 0.24969 0.24993 Eigenvalues --- 0.25027 0.25035 0.25378 0.25710 0.26651 Eigenvalues --- 0.26863 0.27697 0.28373 0.28959 0.29471 Eigenvalues --- 0.30310 0.32069 0.33560 0.34584 0.34705 Eigenvalues --- 0.34758 0.34862 0.35064 0.35304 0.35476 Eigenvalues --- 0.35615 0.35647 0.35667 0.35692 0.35765 Eigenvalues --- 0.35849 0.35939 0.36150 0.36257 0.36494 Eigenvalues --- 0.37004 0.37778 0.41186 0.41451 0.42171 Eigenvalues --- 0.42619 0.42799 0.43566 0.45188 0.46015 Eigenvalues --- 0.46343 0.46410 0.46683 0.46960 0.47223 Eigenvalues --- 0.47873 0.48238 0.48928 0.49683 0.51010 Eigenvalues --- 0.51353 0.53026 0.53284 0.54158 0.59242 Eigenvalues --- 0.63338 0.65636 1.31426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.91329159D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98572 -0.30606 -0.32622 -0.69328 -0.22255 RFO-DIIS coefs: 0.04728 0.38507 0.24545 -0.08702 -0.02838 Iteration 1 RMS(Cart)= 0.01036806 RMS(Int)= 0.00004302 Iteration 2 RMS(Cart)= 0.00007157 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30439 0.00007 0.00075 -0.00009 0.00066 3.30505 R2 3.25876 -0.00003 -0.00018 -0.00005 -0.00023 3.25853 R3 2.58393 -0.00003 0.00006 -0.00006 -0.00000 2.58393 R4 2.57308 0.00005 -0.00047 0.00021 -0.00025 2.57283 R5 2.67882 0.00003 0.00024 -0.00031 -0.00007 2.67876 R6 1.84484 0.00006 -0.00016 0.00012 -0.00005 1.84480 R7 2.57101 0.00001 -0.00039 0.00039 -0.00000 2.57101 R8 2.54856 -0.00004 0.00040 -0.00035 0.00006 2.54862 R9 2.75271 0.00004 0.00013 0.00004 0.00018 2.75288 R10 2.49773 -0.00004 -0.00023 0.00007 -0.00016 2.49757 R11 2.57370 0.00002 0.00046 -0.00018 0.00028 2.57398 R12 2.50270 0.00001 -0.00048 0.00043 -0.00005 2.50265 R13 2.46308 -0.00011 -0.00023 -0.00005 -0.00028 2.46280 R14 2.61604 0.00003 0.00005 0.00013 0.00018 2.61622 R15 2.18618 -0.00000 0.00026 -0.00014 0.00013 2.18630 R16 2.04011 -0.00000 -0.00016 0.00014 -0.00002 2.04009 R17 2.03827 0.00000 -0.00010 0.00008 -0.00002 2.03825 R18 2.95200 -0.00002 -0.00005 0.00009 0.00004 2.95204 R19 2.05791 0.00003 -0.00015 0.00011 -0.00004 2.05787 R20 2.05679 0.00002 -0.00014 0.00008 -0.00006 2.05673 R21 2.97746 -0.00005 0.00088 -0.00050 0.00039 2.97785 R22 2.89702 -0.00007 -0.00021 -0.00010 -0.00031 2.89672 R23 2.91472 0.00000 -0.00006 -0.00005 -0.00011 2.91462 R24 2.85489 -0.00002 -0.00037 0.00038 0.00001 2.85490 R25 2.06098 0.00001 -0.00017 0.00009 -0.00008 2.06090 R26 2.06155 0.00000 -0.00007 0.00003 -0.00004 2.06151 R27 2.06293 0.00002 0.00000 0.00005 0.00005 2.06298 R28 2.06180 -0.00001 -0.00013 0.00009 -0.00003 2.06176 R29 2.59116 0.00000 0.00006 -0.00002 0.00003 2.59119 R30 2.03723 -0.00001 -0.00008 0.00003 -0.00006 2.03717 R31 2.78416 -0.00001 0.00025 -0.00015 0.00011 2.78426 R32 2.69904 0.00003 -0.00032 0.00018 -0.00014 2.69890 R33 2.65533 -0.00002 0.00021 -0.00008 0.00014 2.65547 R34 2.65366 -0.00005 0.00019 -0.00012 0.00007 2.65373 R35 2.61859 0.00003 0.00011 -0.00010 0.00002 2.61860 R36 2.04578 0.00001 -0.00013 0.00007 -0.00006 2.04572 R37 2.65359 -0.00006 0.00010 -0.00010 0.00001 2.65360 R38 2.04590 -0.00001 -0.00011 0.00005 -0.00006 2.04584 R39 2.65068 -0.00003 0.00004 -0.00008 -0.00004 2.65065 R40 2.62161 0.00003 0.00015 -0.00007 0.00008 2.62169 R41 2.04622 -0.00001 -0.00010 0.00004 -0.00006 2.04616 R42 2.04383 0.00000 -0.00008 0.00002 -0.00006 2.04377 R43 2.64325 0.00002 0.00006 0.00001 0.00007 2.64332 R44 2.63837 -0.00002 -0.00041 0.00017 -0.00024 2.63813 R45 2.61575 -0.00004 -0.00002 -0.00004 -0.00006 2.61568 R46 2.04137 0.00001 0.00011 -0.00005 0.00007 2.04143 R47 2.61543 -0.00000 0.00033 -0.00013 0.00020 2.61563 R48 2.63105 0.00000 -0.00028 0.00010 -0.00018 2.63087 R49 2.04497 -0.00001 0.00011 -0.00006 0.00005 2.04502 R50 2.61622 0.00003 0.00019 -0.00002 0.00017 2.61638 R51 2.04552 0.00000 -0.00007 0.00004 -0.00003 2.04549 A1 1.55981 -0.00002 -0.00049 0.00035 -0.00014 1.55967 A2 1.87302 -0.00003 0.00137 -0.00168 -0.00030 1.87272 A3 1.90606 0.00002 0.00071 -0.00070 0.00002 1.90608 A4 2.11835 -0.00007 -0.00100 0.00067 -0.00033 2.11802 A5 2.25871 0.00005 0.00029 0.00003 0.00033 2.25904 A6 1.79557 -0.00004 -0.00131 0.00127 -0.00004 1.79553 A7 1.79343 -0.00005 -0.00111 0.00095 -0.00015 1.79327 A8 1.96645 0.00004 0.00000 0.00025 0.00025 1.96670 A9 2.00181 0.00005 0.00152 -0.00141 0.00011 2.00192 A10 2.12597 -0.00001 -0.00069 0.00081 0.00012 2.12609 A11 2.15538 -0.00004 -0.00083 0.00060 -0.00023 2.15516 A12 1.92790 0.00002 0.00019 -0.00012 0.00007 1.92797 A13 2.15041 0.00000 -0.00067 0.00020 -0.00047 2.14994 A14 2.20482 -0.00002 0.00047 -0.00007 0.00040 2.20522 A15 1.98793 0.00003 -0.00000 0.00005 0.00005 1.98798 A16 1.88978 -0.00001 0.00042 -0.00026 0.00016 1.88994 A17 1.85689 -0.00004 -0.00016 -0.00011 -0.00026 1.85663 A18 1.92769 -0.00000 0.00011 -0.00008 0.00003 1.92772 A19 1.90785 -0.00000 -0.00026 0.00026 0.00000 1.90785 A20 1.89026 0.00001 -0.00012 0.00013 0.00001 1.89027 A21 1.91413 0.00001 -0.00000 0.00019 0.00018 1.91431 A22 1.92435 -0.00000 -0.00016 -0.00021 -0.00038 1.92398 A23 1.86757 -0.00003 0.00042 -0.00051 -0.00009 1.86748 A24 1.90002 -0.00005 -0.00034 0.00023 -0.00011 1.89991 A25 1.92490 0.00003 -0.00046 0.00045 -0.00001 1.92490 A26 1.93283 0.00004 0.00055 -0.00015 0.00040 1.93323 A27 1.96021 0.00004 0.00011 -0.00013 -0.00002 1.96019 A28 1.93460 -0.00002 -0.00149 0.00124 -0.00025 1.93435 A29 1.87905 -0.00002 0.00100 -0.00093 0.00007 1.87912 A30 1.91336 -0.00001 0.00052 -0.00015 0.00037 1.91373 A31 1.89201 0.00000 0.00014 -0.00015 -0.00001 1.89200 A32 1.88218 0.00001 -0.00026 0.00009 -0.00017 1.88201 A33 1.93622 -0.00000 0.00082 -0.00048 0.00034 1.93656 A34 1.91763 0.00001 -0.00042 0.00031 -0.00011 1.91751 A35 1.93331 -0.00000 -0.00042 0.00015 -0.00026 1.93305 A36 1.89229 -0.00001 -0.00001 0.00003 0.00002 1.89231 A37 1.89657 0.00000 0.00027 -0.00011 0.00016 1.89673 A38 1.88660 -0.00001 -0.00025 0.00011 -0.00015 1.88645 A39 1.97990 -0.00000 0.00023 -0.00037 -0.00014 1.97976 A40 2.13825 -0.00011 -0.00106 0.00000 -0.00106 2.13719 A41 2.16477 0.00012 0.00085 0.00034 0.00119 2.16596 A42 1.93096 0.00003 0.00058 -0.00025 0.00032 1.93128 A43 2.09998 -0.00002 -0.00032 0.00003 -0.00029 2.09969 A44 2.25210 -0.00001 -0.00024 0.00023 -0.00001 2.25208 A45 1.98760 -0.00005 -0.00031 0.00002 -0.00029 1.98731 A46 2.09009 -0.00000 0.00014 -0.00012 0.00002 2.09011 A47 2.20538 0.00005 0.00018 0.00011 0.00028 2.20566 A48 2.11527 0.00003 0.00027 0.00001 0.00028 2.11555 A49 2.09808 0.00001 -0.00000 0.00002 0.00001 2.09809 A50 2.06983 -0.00004 -0.00026 -0.00003 -0.00029 2.06954 A51 2.11135 0.00001 0.00015 -0.00002 0.00013 2.11148 A52 2.10007 0.00000 0.00007 0.00014 0.00021 2.10028 A53 2.07169 -0.00001 -0.00020 -0.00012 -0.00032 2.07137 A54 2.09198 0.00002 -0.00009 0.00013 0.00005 2.09202 A55 2.09690 0.00000 -0.00005 0.00001 -0.00004 2.09686 A56 2.09429 -0.00003 0.00014 -0.00015 -0.00000 2.09428 A57 2.09592 0.00002 -0.00010 0.00008 -0.00002 2.09590 A58 2.09711 0.00002 -0.00004 0.00011 0.00006 2.09717 A59 2.09016 -0.00004 0.00015 -0.00019 -0.00004 2.09012 A60 2.09218 0.00002 -0.00019 0.00013 -0.00005 2.09212 A61 2.09386 -0.00002 0.00022 -0.00012 0.00010 2.09396 A62 2.09714 -0.00000 -0.00003 -0.00001 -0.00005 2.09710 A63 2.11085 0.00002 0.00025 -0.00002 0.00022 2.11107 A64 2.08545 -0.00001 -0.00022 0.00014 -0.00008 2.08537 A65 2.08686 -0.00001 -0.00003 -0.00011 -0.00014 2.08672 A66 2.10088 -0.00004 -0.00009 -0.00002 -0.00012 2.10076 A67 2.14906 0.00003 0.00015 0.00000 0.00015 2.14921 A68 2.03321 0.00001 -0.00006 0.00003 -0.00004 2.03318 A69 2.09285 0.00000 0.00040 -0.00018 0.00022 2.09307 A70 2.09073 0.00001 0.00015 -0.00003 0.00011 2.09085 A71 2.09960 -0.00001 -0.00055 0.00021 -0.00033 2.09926 A72 2.06425 -0.00001 0.00015 -0.00007 0.00008 2.06433 A73 2.07139 -0.00001 0.00042 -0.00023 0.00020 2.07159 A74 2.14754 0.00002 -0.00057 0.00030 -0.00027 2.14727 A75 2.05503 -0.00002 0.00024 -0.00015 0.00009 2.05512 A76 2.10805 0.00002 -0.00015 0.00015 -0.00000 2.10805 A77 2.12010 -0.00000 -0.00009 0.00001 -0.00008 2.12002 A78 2.08063 0.00001 0.00004 0.00002 0.00006 2.08069 A79 2.11677 -0.00001 -0.00015 0.00003 -0.00012 2.11666 A80 2.08578 -0.00000 0.00011 -0.00005 0.00005 2.08584 A81 2.08220 0.00002 0.00016 -0.00001 0.00015 2.08234 A82 2.04389 -0.00000 -0.00011 0.00002 -0.00009 2.04380 A83 2.15710 -0.00002 -0.00005 -0.00001 -0.00006 2.15704 A84 3.14156 -0.00002 -0.00047 0.00022 -0.00025 3.14132 A85 3.14268 -0.00004 0.00094 -0.00088 0.00006 3.14274 D1 -0.00061 -0.00001 -0.00057 0.00043 -0.00013 -0.00074 D2 3.11727 -0.00000 0.00014 -0.00065 -0.00051 3.11676 D3 0.00592 0.00001 -0.00022 0.00014 -0.00008 0.00584 D4 -3.11880 -0.00000 -0.00119 -0.00033 -0.00152 -3.12031 D5 1.32831 -0.00003 -0.00292 0.00033 -0.00260 1.32571 D6 -0.76369 0.00002 -0.00240 0.00006 -0.00234 -0.76603 D7 -2.86694 -0.00001 -0.00323 0.00067 -0.00256 -2.86949 D8 -0.00467 0.00001 0.00037 -0.00004 0.00033 -0.00434 D9 -3.13469 -0.00001 -0.00103 -0.00030 -0.00133 -3.13602 D10 0.00461 -0.00000 -0.00026 -0.00006 -0.00031 0.00430 D11 -3.12703 0.00001 0.00070 -0.00026 0.00044 -3.12659 D12 3.13341 0.00002 0.00129 0.00024 0.00152 3.13493 D13 0.00177 0.00003 0.00225 0.00003 0.00227 0.00404 D14 -1.60706 0.00001 0.00235 -0.00098 0.00137 -1.60569 D15 2.52443 -0.00001 0.00189 -0.00072 0.00117 2.52560 D16 0.49591 -0.00000 0.00192 -0.00070 0.00122 0.49713 D17 1.54868 -0.00002 0.00063 -0.00130 -0.00066 1.54802 D18 -0.60301 -0.00003 0.00018 -0.00104 -0.00086 -0.60387 D19 -2.63153 -0.00003 0.00020 -0.00101 -0.00081 -2.63234 D20 0.00337 -0.00001 -0.00037 0.00012 -0.00025 0.00312 D21 3.13775 -0.00000 0.00034 -0.00046 -0.00013 3.13762 D22 -0.00073 0.00001 0.00022 -0.00015 0.00008 -0.00066 D23 -3.13497 0.00000 -0.00050 0.00044 -0.00006 -3.13503 D24 -0.00237 -0.00000 0.00003 0.00012 0.00015 -0.00222 D25 3.12890 -0.00001 -0.00097 0.00033 -0.00064 3.12825 D26 -0.00490 0.00001 0.00120 -0.00088 0.00031 -0.00459 D27 -3.12237 0.00001 0.00050 0.00023 0.00073 -3.12164 D28 0.00973 -0.00000 -0.00139 0.00101 -0.00039 0.00934 D29 3.13623 0.00000 -0.00100 0.00120 0.00021 3.13644 D30 0.96453 -0.00002 -0.00086 -0.00104 -0.00190 0.96263 D31 3.07133 -0.00004 -0.00127 -0.00104 -0.00232 3.06902 D32 -1.08794 -0.00001 -0.00110 -0.00080 -0.00190 -1.08984 D33 3.09547 -0.00000 -0.00023 -0.00140 -0.00163 3.09384 D34 -1.08092 -0.00003 -0.00064 -0.00140 -0.00205 -1.08296 D35 1.04300 0.00001 -0.00047 -0.00116 -0.00163 1.04137 D36 -1.10961 0.00001 -0.00048 -0.00112 -0.00160 -1.11121 D37 0.99718 -0.00001 -0.00089 -0.00112 -0.00202 0.99517 D38 3.12110 0.00002 -0.00072 -0.00088 -0.00160 3.11950 D39 -1.09254 0.00001 -0.00019 -0.00003 -0.00022 -1.09276 D40 1.05437 0.00000 -0.00054 0.00060 0.00006 1.05443 D41 3.10912 -0.00001 -0.00109 0.00084 -0.00024 3.10888 D42 3.09015 0.00003 0.00012 -0.00027 -0.00015 3.09000 D43 -1.04613 0.00002 -0.00022 0.00036 0.00013 -1.04599 D44 1.00862 0.00001 -0.00077 0.00060 -0.00017 1.00845 D45 0.97107 -0.00000 0.00056 -0.00088 -0.00032 0.97075 D46 3.11797 -0.00001 0.00022 -0.00026 -0.00004 3.11794 D47 -1.11046 -0.00002 -0.00033 -0.00001 -0.00034 -1.11080 D48 -0.01651 -0.00000 -0.00023 0.00018 -0.00005 -0.01656 D49 3.13443 0.00000 0.00101 -0.00053 0.00049 3.13492 D50 2.06449 0.00001 -0.00024 0.00035 0.00011 2.06461 D51 -1.06775 0.00002 0.00100 -0.00035 0.00065 -1.06710 D52 -2.11434 -0.00000 -0.00061 0.00083 0.00023 -2.11411 D53 1.03660 0.00000 0.00064 0.00013 0.00077 1.03736 D54 1.03473 -0.00001 0.00041 -0.00008 0.00033 1.03507 D55 3.12686 -0.00001 0.00065 -0.00015 0.00050 3.12736 D56 -1.07311 -0.00001 -0.00020 0.00027 0.00008 -1.07303 D57 -1.12407 0.00001 0.00188 -0.00148 0.00040 -1.12367 D58 0.96805 0.00001 0.00212 -0.00155 0.00057 0.96862 D59 3.05127 0.00001 0.00127 -0.00112 0.00014 3.05142 D60 3.10866 -0.00000 0.00182 -0.00142 0.00040 3.10907 D61 -1.08239 -0.00000 0.00205 -0.00149 0.00057 -1.08183 D62 1.00082 -0.00000 0.00121 -0.00106 0.00015 1.00097 D63 2.31655 0.00000 0.00342 0.00025 0.00367 2.32022 D64 -0.85130 0.00001 0.00420 -0.00096 0.00324 -0.84807 D65 -1.79288 0.00003 0.00290 0.00084 0.00373 -1.78915 D66 1.32245 0.00004 0.00367 -0.00038 0.00330 1.32575 D67 0.26371 0.00003 0.00321 0.00062 0.00383 0.26753 D68 -2.90414 0.00004 0.00398 -0.00059 0.00339 -2.90075 D69 -0.00997 -0.00001 0.00093 -0.00065 0.00028 -0.00969 D70 -3.13530 -0.00001 0.00051 -0.00086 -0.00036 -3.13566 D71 3.11287 0.00001 0.00201 -0.00014 0.00187 3.11474 D72 -0.01245 0.00000 0.00158 -0.00035 0.00123 -0.01122 D73 2.91896 0.00003 0.01294 0.00066 0.01360 2.93256 D74 -0.22623 0.00003 0.01277 0.00094 0.01370 -0.21253 D75 -0.23976 0.00004 0.01339 0.00088 0.01427 -0.22549 D76 2.89823 0.00004 0.01321 0.00116 0.01437 2.91260 D77 3.13037 0.00001 0.00038 0.00031 0.00069 3.13106 D78 -0.02383 0.00001 0.00156 0.00003 0.00158 -0.02225 D79 -0.00768 0.00000 0.00055 0.00004 0.00059 -0.00708 D80 3.12130 0.00000 0.00173 -0.00024 0.00148 3.12279 D81 -3.13218 -0.00000 -0.00019 -0.00031 -0.00050 -3.13268 D82 0.00185 -0.00000 -0.00003 -0.00029 -0.00031 0.00154 D83 0.00591 -0.00000 -0.00036 -0.00004 -0.00040 0.00551 D84 3.13994 -0.00000 -0.00020 -0.00002 -0.00022 3.13972 D85 0.00460 -0.00000 -0.00034 -0.00005 -0.00039 0.00421 D86 3.13904 -0.00000 0.00013 -0.00007 0.00006 3.13910 D87 -3.12458 -0.00000 -0.00150 0.00023 -0.00127 -3.12585 D88 0.00986 -0.00000 -0.00103 0.00021 -0.00082 0.00903 D89 3.14001 0.00000 -0.00012 0.00017 0.00004 3.14005 D90 0.00037 0.00000 -0.00008 0.00005 -0.00002 0.00035 D91 0.00556 0.00000 -0.00059 0.00019 -0.00040 0.00516 D92 -3.13408 0.00000 -0.00054 0.00007 -0.00046 -3.13454 D93 3.14143 -0.00000 0.00032 -0.00017 0.00015 3.14158 D94 0.00240 -0.00000 0.00013 -0.00012 0.00001 0.00240 D95 -0.00211 -0.00000 0.00027 -0.00005 0.00021 -0.00190 D96 -3.14115 -0.00000 0.00008 -0.00001 0.00007 -3.14108 D97 -0.00109 0.00000 -0.00005 0.00005 -0.00000 -0.00109 D98 -3.13512 -0.00000 -0.00021 0.00003 -0.00018 -3.13530 D99 3.13794 0.00000 0.00014 0.00001 0.00014 3.13808 D100 0.00391 -0.00000 -0.00002 -0.00002 -0.00004 0.00387 D101 -3.13359 0.00001 0.00070 -0.00018 0.00052 -3.13307 D102 0.01062 0.00001 0.00122 -0.00049 0.00073 0.01135 D103 -0.00074 -0.00000 -0.00047 0.00048 0.00001 -0.00073 D104 -3.13972 0.00000 0.00005 0.00017 0.00023 -3.13949 D105 -0.00612 0.00000 -0.00084 0.00046 -0.00038 -0.00650 D106 3.13500 -0.00001 -0.00062 0.00010 -0.00053 3.13447 D107 -3.13870 0.00001 0.00036 -0.00022 0.00014 -3.13856 D108 0.00241 0.00000 0.00058 -0.00058 -0.00001 0.00241 D109 3.14066 -0.00000 0.00021 -0.00024 -0.00003 3.14063 D110 -0.00119 0.00000 -0.00009 0.00007 -0.00002 -0.00121 D111 -0.00356 -0.00000 -0.00031 0.00006 -0.00025 -0.00381 D112 3.13778 0.00000 -0.00062 0.00038 -0.00024 3.13754 D113 -3.14034 0.00000 0.00026 -0.00023 0.00004 -3.14031 D114 0.00109 0.00000 -0.00029 0.00027 -0.00002 0.00107 D115 0.00151 -0.00000 0.00057 -0.00054 0.00003 0.00153 D116 -3.14025 -0.00000 0.00002 -0.00005 -0.00003 -3.14027 D117 0.00012 0.00000 -0.00046 0.00044 -0.00002 0.00010 D118 -3.14095 -0.00000 -0.00065 0.00048 -0.00017 -3.14112 D119 -3.14131 0.00000 0.00009 -0.00006 0.00004 -3.14127 D120 0.00081 -0.00000 -0.00010 -0.00002 -0.00011 0.00069 D121 3.13900 -0.00001 0.00010 -0.00023 -0.00013 3.13886 D122 -0.00213 -0.00000 -0.00011 0.00012 0.00001 -0.00212 D123 -0.00311 -0.00001 0.00029 -0.00027 0.00001 -0.00310 D124 3.13895 0.00000 0.00007 0.00008 0.00016 3.13911 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.066757 0.001800 NO RMS Displacement 0.010373 0.001200 NO Predicted change in Energy=-1.611106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932942 8.081164 6.767235 2 9 0 -1.989357 10.801603 2.724863 3 9 0 2.434040 9.271982 -0.049481 4 8 0 1.113060 8.453443 4.497845 5 7 0 1.105870 11.305791 5.049241 6 7 0 2.130574 11.117803 5.924257 7 7 0 2.606064 12.816558 4.511883 8 7 0 -0.481288 7.374274 6.522584 9 7 0 3.719779 4.017245 11.954067 10 6 0 3.001963 12.042506 5.560406 11 6 0 1.411378 12.324948 4.220448 12 6 0 -0.095121 10.482892 5.100345 13 6 0 -0.036751 9.220183 4.182477 14 6 0 -1.340944 8.365211 4.408919 15 6 0 -1.400305 7.131816 3.484769 16 6 0 -1.451838 7.925928 5.850129 17 6 0 -2.150453 7.349189 8.118261 18 6 0 -0.848646 7.042800 7.815588 19 6 0 2.950584 4.529888 11.258329 20 6 0 0.129670 6.402964 8.712430 21 6 0 -0.117749 6.278898 10.090116 22 6 0 0.800281 5.665176 10.927221 23 6 0 2.000225 5.161626 10.399568 24 6 0 2.262484 5.283547 9.027047 25 6 0 1.335100 5.898289 8.198341 26 6 0 0.091646 9.636796 2.712899 27 6 0 1.214894 9.263339 1.967616 28 6 0 1.326206 9.653081 0.644133 29 6 0 0.364743 10.409886 -0.002901 30 6 0 -0.759243 10.790080 0.725324 31 6 0 -0.869566 10.401755 2.049696 32 1 0 3.946154 12.166325 6.068974 33 1 0 0.748200 12.674174 3.444815 34 1 0 0.927265 7.981155 5.331775 35 1 0 -2.197394 9.002996 4.187354 36 1 0 -2.692757 7.178634 9.034205 37 1 0 -1.029828 6.673372 10.519544 38 1 0 0.596821 5.579000 11.987044 39 1 0 3.186388 4.896112 8.616306 40 1 0 1.539823 5.984377 7.139872 41 1 0 1.991038 8.669170 2.427583 42 1 0 0.488507 10.693432 -1.039911 43 1 0 -1.546316 11.381827 0.275877 44 1 0 -0.947964 11.106320 4.836017 45 1 0 -0.208702 10.169756 6.136494 46 1 0 -0.541664 6.479321 3.649272 47 1 0 -2.309837 6.562049 3.684497 48 1 0 -1.413449 7.434330 2.436591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963055 0.000000 3 F 8.757292 5.440879 0.000000 4 O 4.653908 4.275782 4.805536 0.000000 5 N 5.446258 3.903508 5.647777 2.905164 0.000000 6 N 5.964143 5.225891 6.259768 3.188856 1.360518 7 N 7.628313 5.326480 5.779244 4.611511 2.195849 8 N 2.563232 5.333249 7.435891 2.793943 4.488500 9 N 9.363619 12.798436 13.166266 9.059254 10.374586 10 C 7.236835 5.873110 6.282450 4.192656 2.097429 11 C 6.585511 4.015266 5.347779 3.892878 1.348672 12 C 4.074316 3.054934 5.863759 2.437493 1.456762 13 C 4.045524 2.904858 4.900710 1.417538 2.531131 14 C 2.859510 3.031912 5.911858 2.457199 3.878649 15 C 3.744973 3.793649 5.636793 3.014966 5.113761 16 C 1.748957 4.280856 7.191475 2.947142 4.313556 17 C 1.724340 6.405768 9.561732 4.997730 5.973041 18 C 2.553729 6.430031 8.809347 4.104341 5.444804 19 C 8.209590 11.685781 12.272768 8.029628 9.373825 20 C 3.997465 7.725882 9.503287 4.788971 6.197550 21 C 4.713281 8.843344 10.875735 6.125115 7.223387 22 C 6.089289 10.071924 11.669028 7.014923 8.152335 23 C 6.786286 10.326045 11.236808 6.815677 8.196135 24 C 6.318692 9.393861 9.915665 5.646511 7.309454 25 C 5.002918 8.065573 8.978644 4.502420 6.261825 26 C 5.292048 2.384847 3.640143 2.372687 3.045109 27 C 6.452785 3.634130 2.356920 2.658639 3.698636 28 C 7.622575 4.079399 1.361482 4.041740 4.710093 29 C 7.882412 3.624351 2.361987 4.964309 5.184211 30 C 6.969066 2.347651 3.619668 4.816358 4.737179 31 C 5.647818 1.367356 4.073910 3.704074 3.703634 32 H 8.031069 6.948082 6.935360 4.927511 3.138087 33 H 6.759070 3.393976 5.160143 4.365383 2.138828 34 H 4.119678 4.822613 5.735375 0.976224 3.341396 35 H 2.836651 2.327477 6.282778 3.370091 4.117920 36 H 2.451816 7.309479 10.638586 6.057057 6.880620 37 H 4.436614 8.872431 11.421709 6.634868 7.479620 38 H 6.779857 10.943122 12.723657 8.038472 9.010459 39 H 7.142116 9.816937 9.737049 5.823659 7.624728 40 H 4.953887 7.426512 7.955801 3.641253 5.733803 41 H 6.589683 4.525394 2.587562 2.259064 3.822091 42 H 8.915256 4.508329 2.605105 6.006193 6.150926 43 H 7.413154 2.555480 4.516695 5.785562 5.461216 44 H 4.101380 2.373673 6.218588 3.376380 2.074485 45 H 3.490206 3.899897 6.786485 2.716239 2.049584 46 H 4.243325 4.651071 5.507680 2.712074 5.288581 47 H 3.492742 4.358602 6.617453 3.994387 6.002721 48 H 4.634839 3.428308 4.935655 3.416227 5.306705 6 7 8 9 10 6 N 0.000000 7 N 2.259791 0.000000 8 N 4.603676 6.572147 0.000000 9 N 9.449979 11.578185 7.643273 0.000000 10 C 1.321658 1.362091 5.903492 10.285863 0.000000 11 C 2.208485 1.324345 5.778511 11.582551 2.098862 12 C 2.456759 3.617829 3.440260 10.165213 3.497997 13 C 3.366313 4.475142 3.013485 10.078675 4.370124 14 C 4.682356 5.950123 2.487679 10.071990 5.805968 15 C 5.857158 7.030096 3.183032 10.375202 6.913979 16 C 4.798671 6.494285 1.303259 8.904015 6.071779 17 C 6.110917 8.094599 2.309313 7.763690 7.424099 18 C 5.390597 7.495716 1.384445 6.866695 6.701499 19 C 8.516183 10.691217 6.503504 1.156942 9.429125 20 C 5.831573 8.056755 2.472274 5.393399 7.070344 21 C 6.769368 9.015367 3.749573 4.828665 7.966810 22 C 7.518675 9.775463 4.895331 3.506217 8.620931 23 C 7.451272 9.676252 5.107321 2.585139 8.471569 24 C 6.609331 8.789255 4.262835 3.506376 7.632035 25 C 5.748702 7.941522 2.878534 4.830165 6.891193 26 C 4.082086 4.435034 4.467769 11.407975 4.729237 27 C 4.464584 4.586286 5.214722 11.555308 4.881140 28 C 5.538242 5.158015 6.558672 12.861044 5.717277 29 C 6.224990 5.585594 7.246561 13.967505 6.369518 30 C 5.957126 5.456183 6.734479 13.857041 6.252460 31 C 4.952352 4.896289 5.415083 12.645972 5.477763 32 H 2.101587 2.154803 6.540012 10.054504 1.079569 33 H 3.237418 2.147223 6.250859 12.497202 3.155024 34 H 3.411385 5.183793 1.941739 8.207647 4.566313 35 H 5.120600 6.141806 3.324312 10.963232 6.177152 36 H 6.960845 8.961868 3.352181 7.722733 8.255566 37 H 7.131464 9.330082 4.094856 5.627756 8.347214 38 H 8.353930 10.597044 5.851979 3.491852 9.426734 39 H 6.860854 8.939604 4.896612 3.492501 7.774541 40 H 5.308368 7.397425 2.529377 5.638997 6.429113 41 H 4.271066 4.682242 4.955622 10.741641 4.713379 42 H 7.167713 6.309844 8.315566 14.961820 7.190385 43 H 6.744882 6.102824 7.497741 14.776635 7.003541 44 H 3.265241 3.957410 4.121949 11.077430 4.123483 45 H 2.532993 4.191399 2.835152 9.334372 3.761308 46 H 5.816522 7.128314 3.010068 9.653566 6.867223 47 H 6.744529 7.998095 3.472468 10.545999 7.859368 48 H 6.188044 7.030769 4.191404 11.340584 7.105588 11 12 13 14 15 11 C 0.000000 12 C 2.537111 0.000000 13 C 3.426089 1.562153 0.000000 14 C 4.826004 2.552394 1.575808 0.000000 15 C 5.951084 3.942499 2.589855 1.542348 0.000000 16 C 5.495930 2.990137 2.541384 1.510747 2.495636 17 C 7.255189 4.811684 4.843423 3.930245 4.698853 18 C 6.777449 4.446861 4.312733 3.687346 4.366720 19 C 10.614325 9.090398 8.999484 8.946582 9.280544 20 C 7.542584 5.453760 5.337124 4.953113 5.495496 21 C 8.564225 6.524714 6.599842 6.174537 6.782553 22 C 9.471368 7.613450 7.670090 7.373148 7.898336 23 C 9.478473 7.796673 7.698920 7.570617 7.953596 24 C 8.567911 6.928959 6.652326 6.618796 6.895576 25 C 7.558532 5.715041 5.389260 5.254202 5.587646 26 C 3.352694 2.539815 1.532877 2.558462 3.016062 27 C 3.806220 3.607969 2.544423 3.646766 3.699244 28 C 4.464993 4.750430 3.816403 4.790189 4.675452 29 C 4.753902 5.124443 4.369665 5.153078 5.101468 30 C 4.391277 4.435790 3.865032 4.448284 4.626920 31 C 3.689654 3.148462 2.576519 3.152085 3.610210 32 H 3.141226 4.483759 5.301147 6.719945 7.785179 33 H 1.078597 2.872923 3.618058 4.884790 5.944359 34 H 4.509761 2.712475 1.945611 2.478696 3.090370 35 H 4.905068 2.728222 2.171536 1.090581 2.151811 36 H 8.154798 5.756830 5.895893 4.962725 5.698146 37 H 8.807860 6.689830 6.901511 6.348137 7.059425 38 H 10.319464 8.482545 8.635444 8.303367 8.870650 39 H 8.812595 7.371729 6.981766 7.087559 7.236629 40 H 6.981574 5.202821 4.658563 4.628747 4.829156 41 H 4.112795 3.845166 2.737736 3.888469 3.870699 42 H 5.584345 6.171522 5.451577 6.201391 6.060152 43 H 5.019669 5.117572 4.713069 5.120956 5.327373 44 H 2.725890 1.088978 2.194297 2.801879 4.222223 45 H 3.307680 1.088375 2.179321 2.742786 4.204836 46 H 6.189666 4.281774 2.837529 2.184604 1.090906 47 H 6.880820 4.720444 3.532786 2.171389 1.091684 48 H 5.922832 4.257617 2.851787 2.182172 1.091038 16 17 18 19 20 16 C 0.000000 17 C 2.442358 0.000000 18 C 2.237584 1.371199 0.000000 19 C 7.756483 6.620352 5.709759 0.000000 20 C 3.607402 2.539161 1.473369 4.236458 0.000000 21 C 4.740252 3.027478 2.508234 3.720003 1.405215 22 C 5.996658 4.408287 3.781411 2.454040 2.428859 23 C 6.344722 5.217080 4.281569 1.428197 2.808261 24 C 5.556183 4.956489 3.773823 2.453590 2.429193 25 C 4.170425 3.776321 2.495025 3.720999 1.404295 26 C 3.892510 6.283160 5.800896 10.357529 6.815679 27 C 4.896329 7.267734 6.586939 10.570502 7.406211 28 C 6.148414 8.559070 7.935573 11.897347 8.780227 29 C 6.612713 9.035892 8.598741 12.964422 9.595190 30 C 5.911572 8.272286 8.020096 12.802227 9.155916 31 C 4.572970 6.912765 6.672970 11.570276 7.834592 32 H 6.867836 8.035732 7.231270 9.286320 7.400658 33 H 5.759474 7.654982 7.305199 11.499169 8.213307 34 H 2.435544 4.199552 3.194323 7.150462 3.815190 35 H 2.116778 4.264892 4.338844 9.823902 5.714166 36 H 3.498095 1.078024 2.214549 6.618904 2.944707 37 H 4.852877 2.734719 2.735083 4.580831 2.164074 38 H 6.882355 5.064442 4.651144 2.678033 3.408849 39 H 6.192306 5.894702 4.640142 2.677687 3.409306 40 H 3.792505 4.054392 2.698450 4.589931 2.153296 41 H 4.911174 7.160874 6.303926 9.799820 6.935394 42 H 7.674417 10.100504 9.671347 13.974899 10.660442 43 H 6.559303 8.839126 8.727035 13.703483 9.938482 44 H 3.375975 5.131778 5.039832 9.984700 6.189462 45 H 2.581116 3.956437 3.606485 8.247569 4.575878 46 H 2.786551 4.828741 4.215440 8.596152 5.108041 47 H 2.699313 4.505914 4.408187 9.442703 5.590761 48 H 3.448969 5.729904 5.422721 10.261756 6.544546 21 22 23 24 25 21 C 0.000000 22 C 1.385705 0.000000 23 C 2.414512 1.404224 0.000000 24 C 2.790403 2.427827 1.402661 0.000000 25 C 2.415459 2.790548 2.414635 1.387337 0.000000 26 C 8.108185 9.151559 9.096961 7.970683 6.753717 27 C 8.755446 9.664016 9.409495 8.171398 7.082369 28 C 10.133939 11.041825 10.760854 9.499615 8.435912 29 C 10.916357 11.923487 11.765644 10.555601 9.410445 30 C 10.414490 11.522823 11.527582 10.410155 9.173978 31 C 9.067058 10.199707 10.267181 9.202675 7.933952 32 H 8.206502 8.704252 8.462061 7.678383 7.116184 33 H 9.263339 10.252569 10.313803 9.384867 8.297775 34 H 5.160576 6.057137 5.897755 4.766019 3.566772 35 H 6.825557 8.096475 8.424234 7.559592 6.181078 36 H 2.924918 4.251516 5.287402 5.305264 4.308316 37 H 1.082547 2.128840 3.388361 3.872787 3.403178 38 H 2.144483 1.082611 2.159589 3.409298 3.873148 39 H 3.873181 3.409589 2.158125 1.082780 2.146234 40 H 3.396796 3.872057 3.393303 2.138885 1.081517 41 H 8.299084 9.093170 8.709506 7.422200 6.435036 42 H 11.988876 12.984330 12.796400 11.565357 10.442960 43 H 11.153474 12.314129 12.399918 11.326030 10.056699 44 H 7.183232 8.352556 8.659348 7.859797 6.606149 45 H 5.547808 6.652845 6.937904 6.191695 4.987982 46 H 6.457891 7.445281 7.332395 6.181714 4.955187 47 H 6.776237 7.933113 8.101234 7.147275 5.839600 48 H 7.847949 8.951051 8.956972 7.846812 6.565951 26 27 28 29 30 26 C 0.000000 27 C 1.398786 0.000000 28 C 2.409190 1.384160 0.000000 29 C 2.836867 2.433159 1.384130 0.000000 30 C 2.450414 2.787731 2.376648 1.392194 0.000000 31 C 1.396041 2.376489 2.712478 2.395148 1.384531 32 H 5.702542 5.719113 6.527590 7.264933 7.251856 33 H 3.192558 3.746160 4.159918 4.142557 3.635633 34 H 3.209037 3.611688 4.992843 5.888457 5.652765 35 H 2.795609 4.079059 5.039126 5.109024 4.153023 36 H 7.331738 8.339809 9.626436 10.072665 9.263829 37 H 8.425158 9.213152 10.580799 11.252919 10.627663 38 H 10.135615 10.693237 12.074427 12.928654 12.482812 39 H 8.179347 8.195397 9.468082 10.613864 10.610111 40 H 5.919077 6.132651 7.463220 8.484406 8.338280 41 H 2.150673 1.080280 2.142610 3.403259 3.867814 42 H 3.918872 3.408522 2.149436 1.082177 2.163857 43 H 3.415718 3.869658 3.372767 2.162067 1.082429 44 H 2.783509 4.037605 4.985544 5.061950 4.127156 45 H 3.477824 4.497529 5.726162 6.170792 5.474364 46 H 3.353733 3.696514 4.753162 5.441441 5.213391 47 H 4.020596 4.761131 5.658542 5.962896 5.388625 48 H 2.681887 3.236263 3.954931 4.238753 3.823281 31 32 33 34 35 31 C 0.000000 32 H 6.516093 0.000000 33 H 3.118880 4.167857 0.000000 34 H 4.456450 5.212753 5.061334 0.000000 35 H 2.879104 7.161726 4.765022 3.480998 0.000000 36 H 7.905435 8.817301 8.560515 5.239904 5.202465 37 H 9.255531 8.645258 9.445781 5.696793 6.847407 38 H 11.142718 9.467546 11.105588 7.083231 8.964739 39 H 9.480677 7.740939 9.653358 5.040761 8.091181 40 H 7.157393 6.719652 7.683326 2.762529 5.638813 41 H 3.365665 5.414084 4.315027 3.168487 4.555348 42 H 3.387492 8.041205 4.909536 6.938828 6.115222 43 H 2.136578 8.021387 4.120332 6.576114 4.624111 44 H 2.875090 5.157149 2.696401 3.678168 2.530970 45 H 4.146383 4.610170 3.799067 2.593833 3.019168 46 H 4.248723 7.637898 6.331015 2.691482 3.065927 47 H 4.414781 8.731040 6.838648 3.899515 2.494740 48 H 3.041563 8.019435 5.757188 3.762984 2.477994 36 37 38 39 40 36 H 0.000000 37 H 2.286231 0.000000 38 H 4.701002 2.448918 0.000000 39 H 6.320514 4.955547 4.305121 0.000000 40 H 4.788474 4.301162 4.954660 2.464823 0.000000 41 H 8.234507 8.865026 10.142796 7.346096 5.442186 42 H 11.133825 12.332364 13.995382 11.581451 9.496806 43 H 9.782100 11.285788 13.244519 11.576949 9.261272 44 H 6.007979 7.208343 9.169233 8.363620 6.142568 45 H 4.849131 5.666575 7.480163 6.744436 4.645589 46 H 5.840698 6.890326 8.463166 6.409084 4.094124 47 H 5.398721 6.954760 8.851404 7.570111 5.205114 48 H 6.725364 8.127752 9.934516 8.111099 5.739777 41 42 43 44 45 41 H 0.000000 42 H 4.287044 0.000000 43 H 4.949871 2.519065 0.000000 44 H 4.514199 6.063039 4.607473 0.000000 45 H 4.565812 7.229186 6.132305 1.764909 0.000000 46 H 3.564063 6.388147 6.035204 4.794014 4.462785 47 H 4.951497 6.871614 5.952471 4.881710 4.841757 48 H 3.621526 5.130814 4.502119 4.411058 4.756392 46 47 48 46 H 0.000000 47 H 1.770458 0.000000 48 H 1.772751 1.766820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256953 0.0704915 0.0648410 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 3100.5405318193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.29D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.005261 -0.003202 0.004664 Rot= 1.000000 0.000142 -0.000102 0.000104 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 3.11D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2942 2816. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 63. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694072 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.000006652 0.000009148 0.000007682 2 9 0.000031240 -0.000023467 -0.000000633 3 9 0.000088644 -0.000028946 -0.000069044 4 8 0.000061640 0.000010297 -0.000049895 5 7 -0.000016537 0.000082378 -0.000018558 6 7 0.000007666 -0.000015293 0.000047210 7 7 0.000052646 -0.000005765 0.000032858 8 7 -0.000065054 0.000060945 -0.000051943 9 7 -0.000083813 0.000084893 -0.000087818 10 6 -0.000030006 0.000029891 -0.000066779 11 6 -0.000066588 -0.000144031 0.000041009 12 6 0.000010805 -0.000072949 -0.000014973 13 6 -0.000143698 0.000013221 -0.000043850 14 6 0.000185024 0.000057255 0.000012942 15 6 -0.000076406 -0.000000406 0.000020036 16 6 0.000017756 -0.000087542 0.000020315 17 6 0.000000592 0.000020478 -0.000022316 18 6 0.000023292 -0.000055911 0.000068302 19 6 0.000114914 -0.000142481 0.000125614 20 6 0.000032936 0.000008884 -0.000031582 21 6 0.000019310 -0.000036306 -0.000047941 22 6 0.000010379 0.000020086 -0.000091575 23 6 -0.000003166 0.000029167 -0.000004657 24 6 -0.000074093 0.000035638 0.000025584 25 6 -0.000039665 0.000025332 0.000029503 26 6 0.000027161 -0.000027437 0.000018030 27 6 0.000077795 -0.000050463 -0.000028178 28 6 -0.000220078 0.000072308 0.000118720 29 6 0.000123060 -0.000029920 -0.000078432 30 6 -0.000014288 -0.000004452 0.000047558 31 6 -0.000084142 0.000055812 -0.000030632 32 1 0.000006717 0.000004953 0.000001532 33 1 0.000028355 0.000044447 -0.000022498 34 1 -0.000008539 -0.000027356 0.000061591 35 1 -0.000009899 0.000076474 -0.000010772 36 1 -0.000007262 0.000004626 -0.000004737 37 1 -0.000008966 0.000003307 0.000021777 38 1 0.000014282 -0.000008570 0.000013663 39 1 0.000010235 -0.000003661 0.000005076 40 1 0.000007910 -0.000011734 0.000000822 41 1 -0.000014428 0.000019183 0.000004612 42 1 -0.000010827 -0.000001065 0.000018966 43 1 -0.000016600 0.000003774 0.000002854 44 1 -0.000016780 0.000040748 0.000001432 45 1 0.000026130 -0.000012613 0.000033630 46 1 0.000020876 0.000010182 0.000009107 47 1 -0.000001520 -0.000021384 -0.000004060 48 1 0.000006338 -0.000011674 -0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220078 RMS 0.000052948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146364 RMS 0.000025856 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.13D-06 DEPred=-1.61D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 7.1352D-01 9.2650D-02 Trust test= 1.32D+00 RLast= 3.09D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00233 0.00273 0.00389 0.00698 Eigenvalues --- 0.00825 0.00994 0.01261 0.01520 0.01584 Eigenvalues --- 0.01761 0.01837 0.01996 0.02039 0.02056 Eigenvalues --- 0.02113 0.02122 0.02146 0.02156 0.02158 Eigenvalues --- 0.02164 0.02178 0.02188 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02259 0.02271 0.02285 Eigenvalues --- 0.02334 0.02423 0.02471 0.02510 0.02715 Eigenvalues --- 0.03502 0.04316 0.04415 0.04691 0.05068 Eigenvalues --- 0.05389 0.05473 0.05632 0.05796 0.06019 Eigenvalues --- 0.06881 0.08023 0.08574 0.09722 0.12844 Eigenvalues --- 0.15702 0.15923 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16127 0.16402 0.16680 0.18149 Eigenvalues --- 0.18386 0.19547 0.21347 0.22004 0.22068 Eigenvalues --- 0.22369 0.22923 0.23090 0.23609 0.23684 Eigenvalues --- 0.24186 0.24504 0.24685 0.24967 0.24998 Eigenvalues --- 0.25033 0.25090 0.25365 0.25701 0.26723 Eigenvalues --- 0.27109 0.27359 0.28390 0.29189 0.29370 Eigenvalues --- 0.30127 0.32107 0.33513 0.34587 0.34709 Eigenvalues --- 0.34762 0.34884 0.35058 0.35257 0.35513 Eigenvalues --- 0.35638 0.35650 0.35663 0.35692 0.35776 Eigenvalues --- 0.35865 0.36000 0.36140 0.36247 0.36835 Eigenvalues --- 0.37083 0.37688 0.41262 0.41456 0.42172 Eigenvalues --- 0.42725 0.43010 0.43655 0.45192 0.46096 Eigenvalues --- 0.46311 0.46409 0.46703 0.47074 0.47089 Eigenvalues --- 0.48062 0.48372 0.48824 0.49444 0.50923 Eigenvalues --- 0.51395 0.52992 0.53963 0.56135 0.59363 Eigenvalues --- 0.63372 0.66995 1.33881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.31215524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25074 0.16028 -0.20238 -0.43483 0.03954 RFO-DIIS coefs: 0.04161 0.12586 0.03723 -0.00486 -0.01320 Iteration 1 RMS(Cart)= 0.00530490 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30505 -0.00001 0.00048 -0.00019 0.00029 3.30534 R2 3.25853 -0.00001 -0.00009 -0.00003 -0.00012 3.25841 R3 2.58393 -0.00003 0.00002 -0.00007 -0.00005 2.58388 R4 2.57283 0.00012 -0.00025 0.00026 0.00001 2.57283 R5 2.67876 0.00006 -0.00003 0.00011 0.00008 2.67883 R6 1.84480 0.00007 -0.00007 0.00011 0.00004 1.84484 R7 2.57101 0.00003 -0.00005 0.00006 0.00002 2.57102 R8 2.54862 -0.00006 0.00010 -0.00013 -0.00003 2.54859 R9 2.75288 -0.00002 0.00004 -0.00002 0.00002 2.75291 R10 2.49757 0.00001 -0.00011 0.00005 -0.00006 2.49751 R11 2.57398 -0.00006 0.00020 -0.00015 0.00005 2.57403 R12 2.50265 0.00003 -0.00011 0.00008 -0.00002 2.50263 R13 2.46280 -0.00008 -0.00018 -0.00002 -0.00020 2.46260 R14 2.61622 0.00002 0.00008 0.00003 0.00011 2.61633 R15 2.18630 -0.00015 0.00009 -0.00011 -0.00002 2.18629 R16 2.04009 0.00001 -0.00003 0.00002 -0.00001 2.04008 R17 2.03825 0.00001 -0.00002 0.00002 0.00001 2.03826 R18 2.95204 -0.00001 -0.00001 0.00004 0.00003 2.95207 R19 2.05787 0.00004 -0.00004 0.00007 0.00003 2.05790 R20 2.05673 0.00003 -0.00004 0.00005 0.00001 2.05674 R21 2.97785 -0.00012 0.00032 -0.00039 -0.00007 2.97777 R22 2.89672 -0.00001 -0.00021 0.00015 -0.00006 2.89666 R23 2.91462 0.00002 -0.00006 0.00005 -0.00001 2.91461 R24 2.85490 -0.00000 -0.00005 0.00004 -0.00000 2.85490 R25 2.06090 0.00005 -0.00003 0.00007 0.00004 2.06094 R26 2.06151 0.00001 -0.00003 0.00005 0.00001 2.06152 R27 2.06298 0.00001 0.00003 -0.00002 0.00002 2.06300 R28 2.06176 0.00001 -0.00004 0.00005 0.00001 2.06177 R29 2.59119 0.00001 0.00000 0.00003 0.00003 2.59122 R30 2.03717 -0.00000 -0.00004 0.00001 -0.00002 2.03715 R31 2.78426 -0.00003 0.00009 -0.00009 -0.00001 2.78426 R32 2.69890 0.00007 -0.00009 0.00011 0.00002 2.69892 R33 2.65547 -0.00003 0.00006 -0.00002 0.00004 2.65551 R34 2.65373 -0.00006 0.00003 -0.00003 0.00000 2.65373 R35 2.61860 -0.00002 0.00006 -0.00010 -0.00004 2.61856 R36 2.04572 0.00002 -0.00004 0.00004 0.00000 2.04572 R37 2.65360 -0.00005 -0.00001 -0.00001 -0.00002 2.65358 R38 2.04584 0.00001 -0.00005 0.00005 0.00000 2.04584 R39 2.65065 -0.00004 -0.00002 -0.00003 -0.00004 2.65060 R40 2.62169 -0.00001 0.00007 -0.00008 -0.00001 2.62168 R41 2.04616 0.00001 -0.00005 0.00005 -0.00000 2.04616 R42 2.04377 -0.00000 -0.00003 -0.00000 -0.00003 2.04374 R43 2.64332 0.00001 0.00004 0.00000 0.00005 2.64337 R44 2.63813 0.00005 -0.00021 0.00020 -0.00001 2.63813 R45 2.61568 -0.00002 -0.00003 -0.00001 -0.00004 2.61564 R46 2.04143 -0.00002 0.00005 -0.00006 -0.00001 2.04142 R47 2.61563 -0.00005 0.00016 -0.00014 0.00002 2.61565 R48 2.63087 0.00005 -0.00012 0.00010 -0.00002 2.63084 R49 2.04502 -0.00002 0.00004 -0.00005 -0.00001 2.04501 R50 2.61638 -0.00002 0.00011 -0.00007 0.00004 2.61643 R51 2.04549 0.00001 -0.00002 0.00003 0.00001 2.04550 A1 1.55967 -0.00001 -0.00016 0.00008 -0.00008 1.55959 A2 1.87272 0.00000 0.00015 -0.00019 -0.00004 1.87268 A3 1.90608 0.00001 0.00008 -0.00002 0.00007 1.90614 A4 2.11802 -0.00001 -0.00038 0.00016 -0.00022 2.11780 A5 2.25904 0.00000 0.00030 -0.00014 0.00017 2.25920 A6 1.79553 -0.00002 -0.00016 0.00004 -0.00012 1.79541 A7 1.79327 -0.00000 -0.00019 0.00009 -0.00010 1.79317 A8 1.96670 0.00002 0.00014 -0.00003 0.00011 1.96680 A9 2.00192 0.00001 0.00022 -0.00008 0.00014 2.00205 A10 2.12609 -0.00000 -0.00001 0.00002 0.00001 2.12610 A11 2.15516 -0.00001 -0.00021 0.00006 -0.00014 2.15501 A12 1.92797 0.00000 0.00005 -0.00003 0.00002 1.92799 A13 2.14994 0.00005 -0.00035 0.00038 0.00002 2.14996 A14 2.20522 -0.00006 0.00030 -0.00034 -0.00005 2.20517 A15 1.98798 -0.00001 -0.00009 -0.00002 -0.00010 1.98787 A16 1.88994 -0.00001 0.00017 -0.00012 0.00005 1.88999 A17 1.85663 -0.00001 -0.00017 0.00001 -0.00016 1.85647 A18 1.92772 0.00001 0.00001 0.00005 0.00007 1.92779 A19 1.90785 0.00001 0.00004 0.00008 0.00012 1.90797 A20 1.89027 0.00000 0.00004 -0.00001 0.00003 1.89030 A21 1.91431 -0.00002 0.00013 -0.00009 0.00004 1.91436 A22 1.92398 0.00003 -0.00008 0.00006 -0.00002 1.92396 A23 1.86748 -0.00001 0.00005 -0.00001 0.00004 1.86752 A24 1.89991 -0.00002 -0.00011 -0.00002 -0.00013 1.89978 A25 1.92490 0.00004 -0.00017 0.00018 0.00002 1.92491 A26 1.93323 -0.00002 0.00018 -0.00013 0.00005 1.93328 A27 1.96019 0.00003 0.00002 0.00005 0.00007 1.96026 A28 1.93435 0.00005 -0.00029 0.00042 0.00013 1.93448 A29 1.87912 -0.00005 0.00011 -0.00025 -0.00014 1.87898 A30 1.91373 -0.00006 0.00024 -0.00025 -0.00000 1.91373 A31 1.89200 0.00003 0.00002 0.00004 0.00007 1.89207 A32 1.88201 0.00001 -0.00010 -0.00003 -0.00013 1.88188 A33 1.93656 -0.00004 0.00028 -0.00036 -0.00008 1.93648 A34 1.91751 0.00003 -0.00010 0.00020 0.00010 1.91761 A35 1.93305 0.00002 -0.00021 0.00022 0.00001 1.93306 A36 1.89231 0.00000 0.00002 -0.00002 0.00000 1.89231 A37 1.89673 -0.00000 0.00011 -0.00011 -0.00001 1.89673 A38 1.88645 -0.00001 -0.00011 0.00008 -0.00003 1.88642 A39 1.97976 0.00001 -0.00004 0.00002 -0.00003 1.97974 A40 2.13719 -0.00001 -0.00073 0.00027 -0.00046 2.13673 A41 2.16596 -0.00000 0.00077 -0.00029 0.00048 2.16645 A42 1.93128 0.00001 0.00024 -0.00008 0.00015 1.93144 A43 2.09969 -0.00001 -0.00011 -0.00006 -0.00016 2.09953 A44 2.25208 0.00001 -0.00012 0.00014 0.00002 2.25210 A45 1.98731 -0.00003 -0.00017 0.00002 -0.00015 1.98716 A46 2.09011 -0.00000 0.00005 -0.00006 -0.00000 2.09010 A47 2.20566 0.00003 0.00013 0.00004 0.00016 2.20583 A48 2.11555 -0.00000 0.00016 -0.00009 0.00007 2.11562 A49 2.09809 0.00003 0.00000 0.00007 0.00008 2.09817 A50 2.06954 -0.00002 -0.00016 0.00001 -0.00015 2.06939 A51 2.11148 0.00001 0.00008 -0.00003 0.00005 2.11153 A52 2.10028 0.00001 0.00003 0.00015 0.00018 2.10045 A53 2.07137 -0.00002 -0.00010 -0.00012 -0.00022 2.07115 A54 2.09202 0.00003 0.00002 0.00006 0.00008 2.09210 A55 2.09686 0.00000 0.00000 -0.00002 -0.00001 2.09685 A56 2.09428 -0.00003 -0.00002 -0.00005 -0.00006 2.09422 A57 2.09590 0.00002 -0.00001 0.00004 0.00003 2.09592 A58 2.09717 0.00003 0.00003 0.00004 0.00008 2.09725 A59 2.09012 -0.00005 -0.00002 -0.00008 -0.00010 2.09001 A60 2.09212 0.00004 -0.00003 0.00007 0.00004 2.09216 A61 2.09396 -0.00003 0.00004 -0.00003 0.00000 2.09397 A62 2.09710 -0.00001 -0.00001 -0.00003 -0.00004 2.09706 A63 2.11107 0.00000 0.00012 -0.00003 0.00009 2.11116 A64 2.08537 0.00001 -0.00011 0.00016 0.00005 2.08542 A65 2.08672 -0.00001 -0.00001 -0.00013 -0.00014 2.08658 A66 2.10076 0.00002 -0.00002 0.00003 0.00001 2.10077 A67 2.14921 -0.00003 0.00002 -0.00001 0.00001 2.14922 A68 2.03318 0.00001 -0.00000 -0.00002 -0.00002 2.03315 A69 2.09307 -0.00004 0.00017 -0.00017 -0.00000 2.09307 A70 2.09085 0.00001 0.00007 -0.00003 0.00004 2.09089 A71 2.09926 0.00003 -0.00024 0.00020 -0.00004 2.09923 A72 2.06433 -0.00002 0.00008 -0.00009 -0.00001 2.06433 A73 2.07159 -0.00005 0.00017 -0.00020 -0.00003 2.07156 A74 2.14727 0.00007 -0.00025 0.00028 0.00004 2.14730 A75 2.05512 -0.00003 0.00010 -0.00013 -0.00003 2.05509 A76 2.10805 0.00002 -0.00006 0.00011 0.00005 2.10810 A77 2.12002 0.00001 -0.00004 0.00002 -0.00002 2.12000 A78 2.08069 -0.00000 0.00004 -0.00002 0.00002 2.08071 A79 2.11666 0.00001 -0.00006 0.00005 -0.00001 2.11665 A80 2.08584 -0.00001 0.00002 -0.00003 -0.00001 2.08583 A81 2.08234 -0.00002 0.00007 -0.00008 -0.00001 2.08234 A82 2.04380 0.00003 -0.00002 0.00003 0.00001 2.04380 A83 2.15704 -0.00001 -0.00005 0.00006 0.00000 2.15705 A84 3.14132 0.00001 -0.00019 0.00013 -0.00006 3.14126 A85 3.14274 -0.00005 -0.00012 -0.00025 -0.00037 3.14237 D1 -0.00074 -0.00001 -0.00010 -0.00014 -0.00024 -0.00098 D2 3.11676 -0.00000 -0.00024 -0.00000 -0.00024 3.11652 D3 0.00584 0.00001 -0.00001 0.00005 0.00004 0.00588 D4 -3.12031 0.00000 -0.00071 0.00009 -0.00063 -3.12094 D5 1.32571 -0.00002 -0.00241 0.00066 -0.00175 1.32396 D6 -0.76603 -0.00000 -0.00231 0.00070 -0.00161 -0.76764 D7 -2.86949 0.00001 -0.00251 0.00082 -0.00169 -2.87118 D8 -0.00434 0.00000 0.00017 -0.00001 0.00016 -0.00418 D9 -3.13602 -0.00001 -0.00105 0.00018 -0.00088 -3.13689 D10 0.00430 -0.00000 -0.00019 0.00001 -0.00018 0.00412 D11 -3.12659 -0.00000 0.00026 -0.00014 0.00012 -3.12647 D12 3.13493 0.00001 0.00116 -0.00020 0.00096 3.13589 D13 0.00404 0.00001 0.00160 -0.00034 0.00126 0.00530 D14 -1.60569 -0.00001 0.00012 -0.00090 -0.00078 -1.60647 D15 2.52560 -0.00002 0.00004 -0.00087 -0.00083 2.52477 D16 0.49713 -0.00001 -0.00000 -0.00080 -0.00081 0.49633 D17 1.54802 -0.00002 -0.00137 -0.00068 -0.00205 1.54598 D18 -0.60387 -0.00002 -0.00146 -0.00064 -0.00210 -0.60597 D19 -2.63234 -0.00002 -0.00149 -0.00058 -0.00207 -2.63441 D20 0.00312 -0.00000 -0.00009 0.00000 -0.00009 0.00303 D21 3.13762 -0.00000 0.00001 -0.00016 -0.00015 3.13747 D22 -0.00066 0.00000 -0.00001 0.00000 -0.00001 -0.00067 D23 -3.13503 0.00000 -0.00012 0.00017 0.00005 -3.13498 D24 -0.00222 0.00000 0.00012 -0.00001 0.00012 -0.00210 D25 3.12825 0.00000 -0.00034 0.00015 -0.00020 3.12806 D26 -0.00459 0.00001 0.00018 0.00019 0.00037 -0.00422 D27 -3.12164 0.00000 0.00035 0.00004 0.00039 -3.12125 D28 0.00934 -0.00000 -0.00019 -0.00015 -0.00034 0.00900 D29 3.13644 0.00001 0.00004 0.00019 0.00023 3.13667 D30 0.96263 -0.00001 -0.00074 0.00007 -0.00066 0.96197 D31 3.06902 0.00001 -0.00083 0.00009 -0.00074 3.06828 D32 -1.08984 -0.00001 -0.00078 0.00003 -0.00075 -1.09059 D33 3.09384 -0.00001 -0.00057 -0.00006 -0.00063 3.09322 D34 -1.08296 0.00000 -0.00066 -0.00005 -0.00070 -1.08366 D35 1.04137 -0.00002 -0.00061 -0.00010 -0.00071 1.04066 D36 -1.11121 0.00001 -0.00049 0.00001 -0.00048 -1.11169 D37 0.99517 0.00002 -0.00058 0.00003 -0.00055 0.99462 D38 3.11950 -0.00000 -0.00053 -0.00003 -0.00056 3.11894 D39 -1.09276 0.00001 -0.00020 -0.00006 -0.00027 -1.09302 D40 1.05443 -0.00001 -0.00009 -0.00004 -0.00013 1.05431 D41 3.10888 -0.00001 -0.00031 0.00001 -0.00030 3.10858 D42 3.09000 0.00003 -0.00024 0.00002 -0.00023 3.08978 D43 -1.04599 0.00000 -0.00013 0.00004 -0.00009 -1.04608 D44 1.00845 0.00001 -0.00035 0.00009 -0.00026 1.00819 D45 0.97075 0.00001 -0.00008 -0.00012 -0.00020 0.97055 D46 3.11794 -0.00002 0.00004 -0.00009 -0.00006 3.11788 D47 -1.11080 -0.00001 -0.00019 -0.00004 -0.00023 -1.11103 D48 -0.01656 0.00000 -0.00068 0.00021 -0.00047 -0.01703 D49 3.13492 -0.00000 -0.00019 -0.00032 -0.00051 3.13441 D50 2.06461 0.00000 -0.00059 0.00021 -0.00039 2.06422 D51 -1.06710 -0.00000 -0.00010 -0.00033 -0.00043 -1.06753 D52 -2.11411 -0.00002 -0.00072 0.00022 -0.00050 -2.11462 D53 1.03736 -0.00002 -0.00022 -0.00032 -0.00055 1.03682 D54 1.03507 0.00001 0.00020 -0.00045 -0.00024 1.03482 D55 3.12736 0.00001 0.00034 -0.00057 -0.00023 3.12713 D56 -1.07303 0.00003 0.00002 -0.00021 -0.00019 -1.07322 D57 -1.12367 -0.00002 0.00039 -0.00084 -0.00046 -1.12413 D58 0.96862 -0.00003 0.00053 -0.00097 -0.00044 0.96818 D59 3.05142 -0.00001 0.00020 -0.00061 -0.00040 3.05101 D60 3.10907 -0.00001 0.00036 -0.00070 -0.00033 3.10873 D61 -1.08183 -0.00001 0.00050 -0.00082 -0.00032 -1.08214 D62 1.00097 0.00000 0.00017 -0.00046 -0.00028 1.00069 D63 2.32022 -0.00001 0.00250 -0.00025 0.00226 2.32247 D64 -0.84807 -0.00000 0.00233 -0.00009 0.00224 -0.84582 D65 -1.78915 0.00001 0.00250 -0.00007 0.00243 -1.78672 D66 1.32575 0.00002 0.00233 0.00009 0.00242 1.32817 D67 0.26753 0.00001 0.00260 -0.00017 0.00243 0.26997 D68 -2.90075 0.00002 0.00243 -0.00001 0.00242 -2.89833 D69 -0.00969 -0.00000 0.00011 0.00004 0.00015 -0.00954 D70 -3.13566 -0.00001 -0.00014 -0.00033 -0.00046 -3.13612 D71 3.11474 0.00000 0.00089 -0.00000 0.00089 3.11563 D72 -0.01122 -0.00001 0.00065 -0.00037 0.00028 -0.01095 D73 2.93256 0.00001 0.00615 0.00007 0.00621 2.93878 D74 -0.21253 0.00001 0.00617 0.00015 0.00632 -0.20620 D75 -0.22549 0.00002 0.00641 0.00045 0.00686 -0.21863 D76 2.91260 0.00002 0.00643 0.00054 0.00697 2.91957 D77 3.13106 0.00001 0.00028 0.00019 0.00047 3.13154 D78 -0.02225 0.00000 0.00073 -0.00000 0.00073 -0.02152 D79 -0.00708 0.00000 0.00026 0.00011 0.00037 -0.00672 D80 3.12279 -0.00000 0.00070 -0.00008 0.00062 3.12341 D81 -3.13268 -0.00001 -0.00016 -0.00025 -0.00041 -3.13309 D82 0.00154 -0.00001 -0.00007 -0.00024 -0.00031 0.00123 D83 0.00551 -0.00000 -0.00014 -0.00017 -0.00031 0.00520 D84 3.13972 -0.00000 -0.00004 -0.00016 -0.00020 3.13952 D85 0.00421 -0.00000 -0.00020 0.00000 -0.00020 0.00402 D86 3.13910 -0.00000 0.00001 -0.00002 -0.00001 3.13908 D87 -3.12585 0.00000 -0.00064 0.00019 -0.00045 -3.12630 D88 0.00903 0.00000 -0.00043 0.00017 -0.00027 0.00877 D89 3.14005 0.00000 -0.00000 0.00008 0.00007 3.14013 D90 0.00035 0.00000 0.00002 -0.00006 -0.00004 0.00031 D91 0.00516 0.00000 -0.00021 0.00010 -0.00011 0.00505 D92 -3.13454 0.00000 -0.00019 -0.00003 -0.00022 -3.13476 D93 3.14158 -0.00000 0.00012 -0.00014 -0.00001 3.14157 D94 0.00240 -0.00000 0.00002 -0.00009 -0.00007 0.00234 D95 -0.00190 -0.00000 0.00010 -0.00000 0.00010 -0.00180 D96 -3.14108 -0.00000 -0.00000 0.00004 0.00004 -3.14104 D97 -0.00109 0.00000 -0.00004 0.00012 0.00008 -0.00101 D98 -3.13530 0.00000 -0.00013 0.00010 -0.00003 -3.13533 D99 3.13808 0.00000 0.00006 0.00007 0.00013 3.13822 D100 0.00387 0.00000 -0.00003 0.00006 0.00003 0.00390 D101 -3.13307 -0.00000 0.00038 -0.00035 0.00003 -3.13304 D102 0.01135 -0.00001 0.00050 -0.00050 0.00000 0.01135 D103 -0.00073 0.00000 -0.00008 0.00015 0.00007 -0.00066 D104 -3.13949 -0.00000 0.00004 0.00001 0.00004 -3.13945 D105 -0.00650 -0.00000 -0.00059 0.00057 -0.00003 -0.00652 D106 3.13447 0.00000 -0.00034 0.00028 -0.00006 3.13441 D107 -3.13856 -0.00001 -0.00012 0.00005 -0.00007 -3.13863 D108 0.00241 -0.00000 0.00014 -0.00024 -0.00010 0.00231 D109 3.14063 -0.00000 0.00002 -0.00004 -0.00002 3.14060 D110 -0.00121 0.00000 -0.00004 0.00005 0.00001 -0.00120 D111 -0.00381 0.00000 -0.00010 0.00010 0.00000 -0.00381 D112 3.13754 0.00001 -0.00016 0.00020 0.00004 3.13757 D113 -3.14031 -0.00000 0.00005 -0.00009 -0.00003 -3.14034 D114 0.00107 0.00000 -0.00006 0.00008 0.00002 0.00109 D115 0.00153 -0.00000 0.00012 -0.00018 -0.00007 0.00147 D116 -3.14027 0.00000 0.00000 -0.00001 -0.00001 -3.14029 D117 0.00010 0.00000 -0.00007 0.00010 0.00004 0.00014 D118 -3.14112 0.00001 -0.00014 0.00020 0.00006 -3.14106 D119 -3.14127 -0.00000 0.00005 -0.00007 -0.00002 -3.14129 D120 0.00069 0.00000 -0.00002 0.00003 0.00001 0.00070 D121 3.13886 0.00000 0.00018 -0.00017 0.00002 3.13888 D122 -0.00212 -0.00000 -0.00006 0.00011 0.00005 -0.00207 D123 -0.00310 0.00000 0.00025 -0.00026 -0.00001 -0.00311 D124 3.13911 -0.00000 0.00001 0.00002 0.00002 3.13913 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.033870 0.001800 NO RMS Displacement 0.005306 0.001200 NO Predicted change in Energy=-6.161561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934280 8.079334 6.766418 2 9 0 -1.989677 10.802368 2.725868 3 9 0 2.431780 9.271971 -0.051066 4 8 0 1.112208 8.451633 4.496398 5 7 0 1.108215 11.303255 5.049684 6 7 0 2.132154 11.113871 5.925308 7 7 0 2.611655 12.810537 4.511631 8 7 0 -0.481739 7.375079 6.522740 9 7 0 3.721986 4.023722 11.955769 10 6 0 3.005458 12.036549 5.561021 11 6 0 1.416163 12.320993 4.220075 12 6 0 -0.093897 10.481950 5.100454 13 6 0 -0.037101 9.219590 4.181982 14 6 0 -1.341916 8.365770 4.408907 15 6 0 -1.403251 7.132939 3.484139 16 6 0 -1.452422 7.925839 5.849949 17 6 0 -2.151747 7.347502 8.117416 18 6 0 -0.849459 7.042444 7.815405 19 6 0 2.952164 4.534848 11.259622 20 6 0 0.129219 6.403627 8.712572 21 6 0 -0.122038 6.271871 10.088871 22 6 0 0.796673 5.659628 10.926277 23 6 0 2.001158 5.165102 10.400471 24 6 0 2.267149 5.294504 9.029378 25 6 0 1.339078 5.907745 8.200335 26 6 0 0.090810 9.636719 2.712539 27 6 0 1.213553 9.263036 1.966563 28 6 0 1.324434 9.653284 0.643215 29 6 0 0.363056 10.410841 -0.003089 30 6 0 -0.760433 10.791203 0.725792 31 6 0 -0.870366 10.402343 2.050061 32 1 0 3.949642 12.159042 6.069916 33 1 0 0.753981 12.670974 3.443926 34 1 0 0.926991 7.980385 5.331070 35 1 0 -2.197838 9.004645 4.188344 36 1 0 -2.694289 7.176616 9.033144 37 1 0 -1.037835 6.658889 10.517176 38 1 0 0.590156 5.567504 11.985009 39 1 0 3.194522 4.914035 8.619946 40 1 0 1.546902 5.999552 7.142970 41 1 0 1.989655 8.668323 2.425884 42 1 0 0.486459 10.694789 -1.040027 43 1 0 -1.547454 11.383478 0.276938 44 1 0 -0.945953 11.106626 4.836463 45 1 0 -0.207723 10.168585 6.136512 46 1 0 -0.544981 6.479660 3.647499 47 1 0 -2.313067 6.563781 3.684357 48 1 0 -1.417110 7.436030 2.436133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963187 0.000000 3 F 8.757572 5.440842 0.000000 4 O 4.654639 4.275795 4.805586 0.000000 5 N 5.448174 3.904862 5.647618 2.904805 0.000000 6 N 5.965285 5.227135 6.260944 3.188979 1.360528 7 N 7.630579 5.328597 5.776851 4.609622 2.195844 8 N 2.563262 5.332581 7.436513 2.793868 4.486471 9 N 9.363933 12.797039 13.167112 9.058673 10.369061 10 C 7.238302 5.874749 6.282319 4.191592 2.097312 11 C 6.588011 4.017290 5.345153 3.891104 1.348656 12 C 4.076245 3.055374 5.863553 2.437574 1.456775 13 C 4.046374 2.904825 4.900695 1.417578 2.531070 14 C 2.859287 3.031373 5.912136 2.457185 3.878474 15 C 3.743403 3.792569 5.637428 3.015155 5.113700 16 C 1.749108 4.280531 7.191736 2.947183 4.313261 17 C 1.724277 6.405556 9.562238 4.998428 5.973803 18 C 2.553819 6.429659 8.810147 4.104847 5.443916 19 C 8.209902 11.684544 12.273663 8.029187 9.368822 20 C 3.997566 7.725236 9.504238 4.789230 6.195284 21 C 4.713207 8.844619 10.878461 6.127845 7.226462 22 C 6.089287 10.072647 11.671532 7.016993 8.153645 23 C 6.786578 10.324973 11.237724 6.815394 8.191776 24 C 6.319108 9.391026 9.914726 5.643514 7.299738 25 C 5.003350 8.062737 8.977618 4.499109 6.252314 26 C 5.292499 2.384815 3.640150 2.372728 3.045440 27 C 6.453238 3.634112 2.356901 2.658705 3.698544 28 C 7.622832 4.079359 1.361485 4.041785 4.710215 29 C 7.882549 3.624342 2.361979 4.964384 5.184802 30 C 6.969146 2.347652 3.619641 4.816414 4.738152 31 C 5.648020 1.367330 4.073898 3.704111 3.704613 32 H 8.032279 6.949729 6.935813 4.926649 3.137986 33 H 6.762054 3.396315 5.155890 4.363354 2.138830 34 H 4.120610 4.822615 5.735850 0.976247 3.339684 35 H 2.836373 2.326795 6.283106 3.370034 4.117705 36 H 2.451641 7.309192 10.639077 6.057818 6.881580 37 H 4.436480 8.875748 11.426030 6.639758 7.487933 38 H 6.779722 10.944909 12.727206 8.041769 9.014764 39 H 7.142611 9.812672 9.734466 5.818442 7.610623 40 H 4.954621 7.421942 7.952728 3.634006 5.718703 41 H 6.590317 4.525397 2.587498 2.259180 3.821535 42 H 8.915304 4.508302 2.605135 6.006273 6.151535 43 H 7.413096 2.555486 4.516675 5.785617 5.462427 44 H 4.103981 2.374141 6.217957 3.376487 2.074544 45 H 3.492258 3.899940 6.786532 2.716638 2.049479 46 H 4.242094 4.649984 5.507947 2.712118 5.288312 47 H 3.490259 4.357626 6.618252 3.994485 6.002658 48 H 4.633251 3.426953 4.936678 3.416664 5.306915 6 7 8 9 10 6 N 0.000000 7 N 2.259885 0.000000 8 N 4.600862 6.569464 0.000000 9 N 9.442682 11.569622 7.643344 0.000000 10 C 1.321628 1.362116 5.900403 10.276751 0.000000 11 C 2.208531 1.324334 5.776363 11.575945 2.098787 12 C 2.456626 3.617878 3.438891 10.161940 3.497843 13 C 3.366475 4.474313 3.013150 10.077676 4.369688 14 C 4.681954 5.949557 2.487903 10.072319 5.805313 15 C 5.857151 7.029248 3.184480 10.378045 6.913433 16 C 4.797750 6.493696 1.303154 8.904047 6.070759 17 C 6.110866 8.095458 2.309259 7.764098 7.424223 18 C 5.388785 7.494340 1.384503 6.866834 6.699532 19 C 8.509457 10.683556 6.503588 1.156934 9.420849 20 C 5.828120 8.053502 2.472317 5.393538 7.066458 21 C 6.772119 9.018472 3.750166 4.828665 7.969577 22 C 7.519439 9.776366 4.895738 3.506209 8.621474 23 C 7.445274 9.669738 5.107404 2.585140 8.464377 24 C 6.596855 8.776074 4.262442 3.506452 7.617727 25 C 5.736590 7.929346 2.877980 4.830226 6.877866 26 C 4.083008 4.434469 4.467713 11.407387 4.729505 27 C 4.465544 4.584411 5.215089 11.555384 4.880926 28 C 5.539515 5.156532 6.559062 12.861342 5.717571 29 C 6.226544 5.585466 7.246791 13.967534 6.370600 30 C 5.958703 5.457221 6.734403 13.856524 6.253981 31 C 4.953679 4.897263 5.414815 12.645140 5.479004 32 H 2.101561 2.154741 6.536703 10.043830 1.079565 33 H 3.237466 2.147190 6.249208 12.491416 3.154955 34 H 3.409438 5.180728 1.941904 8.206937 4.563482 35 H 5.120030 6.141705 3.324137 10.962974 6.176647 36 H 6.960975 8.963157 3.352147 7.723410 8.256010 37 H 7.140094 9.339600 4.096058 5.627570 8.356489 38 H 8.358225 10.601857 5.852578 3.491773 9.431323 39 H 6.843074 8.920354 4.895907 3.492649 7.753900 40 H 5.289752 7.378832 2.528269 5.638966 6.409000 41 H 4.271648 4.679226 4.956259 10.742067 4.712312 42 H 7.169367 6.309814 8.315848 14.962035 7.191628 43 H 6.746576 6.104695 7.497537 14.775930 7.005502 44 H 3.265023 3.957955 4.121100 11.074371 4.123517 45 H 2.532429 4.191544 2.833361 9.330901 3.760986 46 H 5.816474 7.126786 3.012107 9.657433 6.866309 47 H 6.744269 7.997452 3.473958 10.549409 7.858739 48 H 6.188548 7.030218 4.192731 11.343616 7.105548 11 12 13 14 15 11 C 0.000000 12 C 2.537209 0.000000 13 C 3.425219 1.562169 0.000000 14 C 4.825604 2.552256 1.575769 0.000000 15 C 5.950345 3.942431 2.589878 1.542346 0.000000 16 C 5.495693 2.990157 2.541464 1.510745 2.495629 17 C 7.256367 4.812647 4.843974 3.930106 4.698249 18 C 6.776616 4.446576 4.312964 3.687538 4.367464 19 C 10.608420 9.087456 8.998639 8.946920 9.283203 20 C 7.540158 5.452513 5.336999 4.953360 5.496988 21 C 8.567421 6.527623 6.602091 6.175314 6.782730 22 C 9.472629 7.614993 7.671638 7.373796 7.899097 23 C 9.473452 7.794120 7.698246 7.570949 7.956006 24 C 8.557168 6.922469 6.649294 6.618669 6.899373 25 C 7.548388 5.708418 5.386033 5.254003 5.591420 26 C 3.351799 2.539818 1.532847 2.558453 3.016040 27 C 3.804007 3.607833 2.544426 3.646993 3.699732 28 C 4.463072 4.750298 3.816378 4.790361 4.675816 29 C 4.753191 5.124453 4.369671 5.153151 5.101495 30 C 4.391792 4.435942 3.865026 4.448166 4.626509 31 C 3.690310 3.148673 2.576494 3.151848 3.609647 32 H 3.141124 4.483604 5.300829 6.719260 7.784692 33 H 1.078600 2.873118 3.616985 4.884542 5.943492 34 H 4.507159 2.711683 1.945638 2.479283 3.091819 35 H 4.905117 2.727809 2.171411 1.090601 2.151873 36 H 8.156351 5.757892 5.896454 4.962516 5.697380 37 H 8.816746 6.696842 6.906037 6.349556 7.058460 38 H 10.324055 8.486272 8.638196 8.304247 8.870685 39 H 8.796843 7.362214 6.976870 7.087072 7.241517 40 H 6.965703 5.191915 4.652436 4.628105 4.834771 41 H 4.109746 3.844965 2.737794 3.888867 3.871579 42 H 5.583687 6.171517 5.451578 6.201465 6.060187 43 H 5.020984 5.117801 4.713061 5.120740 5.326727 44 H 2.726576 1.088995 2.194370 2.802121 4.222332 45 H 3.307959 1.088379 2.179425 2.742473 4.204702 46 H 6.188303 4.281692 2.837399 2.184550 1.090911 47 H 6.880381 4.720392 3.532843 2.171467 1.091693 48 H 5.922225 4.257597 2.851929 2.182180 1.091042 16 17 18 19 20 16 C 0.000000 17 C 2.442322 0.000000 18 C 2.237626 1.371213 0.000000 19 C 7.756530 6.620755 5.709904 0.000000 20 C 3.607399 2.539275 1.473365 4.236605 0.000000 21 C 4.740674 3.027100 2.508300 3.720031 1.405236 22 C 5.996936 4.408152 3.781461 2.454057 2.428892 23 C 6.344772 5.217455 4.281705 1.428206 2.808399 24 C 5.555889 4.957128 3.773893 2.453633 2.429252 25 C 4.170071 3.776988 2.495077 3.721039 1.404296 26 C 3.892559 6.283492 5.801174 10.357078 6.815773 27 C 4.896550 7.268254 6.587565 10.570689 7.406797 28 C 6.148583 8.559448 7.936159 11.897731 8.780851 29 C 6.612810 9.036088 8.599137 12.964545 9.595582 30 C 5.911526 8.272299 8.020208 12.801833 9.155925 31 C 4.572856 6.912799 6.672972 11.569583 7.834408 32 H 6.866636 8.035554 7.228948 9.276656 7.396220 33 H 5.759641 7.656638 7.304875 11.494070 8.211491 34 H 2.435942 4.200344 3.194907 7.149880 3.815385 35 H 2.116695 4.264487 4.338656 9.823674 5.713941 36 H 3.498042 1.078013 2.214562 6.619560 2.944906 37 H 4.853870 2.733832 2.735354 4.580706 2.164201 38 H 6.882793 5.064060 4.651187 2.677994 3.408872 39 H 6.191763 5.895498 4.640172 2.677762 3.409333 40 H 3.791890 4.055431 2.698581 4.589874 2.153312 41 H 4.911558 7.161656 6.304839 9.800355 6.936319 42 H 7.674510 10.100655 9.671762 13.975190 10.660905 43 H 6.559173 8.838968 8.726985 13.702907 9.938313 44 H 3.376546 5.133186 5.039939 9.982011 6.188571 45 H 2.580950 3.957489 3.606005 8.244401 4.574334 46 H 2.786695 4.828562 4.216738 8.599811 5.110313 47 H 2.699204 4.504692 4.408721 9.445838 5.592259 48 H 3.448956 5.729267 5.423441 10.264569 6.546043 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.414538 1.404212 0.000000 24 C 2.790339 2.427724 1.402638 0.000000 25 C 2.415371 2.790434 2.414636 1.387333 0.000000 26 C 8.110350 9.153195 9.096653 7.968295 6.751246 27 C 8.758011 9.666168 9.409793 8.169618 7.080512 28 C 10.136403 11.043966 10.761310 9.498179 8.434414 29 C 10.918519 11.925313 11.765850 10.554048 9.408861 30 C 10.416293 11.524215 11.527307 10.408145 9.171963 31 C 9.068807 10.200959 10.266630 9.200265 7.931515 32 H 8.209102 8.704472 8.453727 7.662315 7.101580 33 H 9.266672 10.254090 10.309562 9.375460 8.288970 34 H 5.162960 6.058815 5.897329 4.763135 3.563472 35 H 6.825922 8.096664 8.424024 7.558893 6.180343 36 H 2.923969 4.251120 5.288004 5.306432 4.309484 37 H 1.082548 2.128686 3.388288 3.872726 3.403187 38 H 2.144457 1.082613 2.159540 3.409193 3.873036 39 H 3.873117 3.409509 2.158107 1.082779 2.146207 40 H 3.396741 3.871925 3.393224 2.138781 1.081499 41 H 8.302024 9.095720 8.710151 7.420632 6.433376 42 H 11.991032 12.986204 12.796748 11.564032 10.441601 43 H 11.155015 12.315267 12.399467 11.323957 10.054648 44 H 7.186200 8.354182 8.657098 7.854000 6.600406 45 H 5.550934 6.654424 6.935081 6.184685 4.980635 46 H 6.458586 7.446684 7.335770 6.186865 4.960351 47 H 6.775221 7.933056 8.104013 7.152530 5.844878 48 H 7.848368 8.952038 8.959484 7.850527 6.569494 26 27 28 29 30 26 C 0.000000 27 C 1.398811 0.000000 28 C 2.409192 1.384138 0.000000 29 C 2.836903 2.433173 1.384142 0.000000 30 C 2.450431 2.787728 2.376625 1.392182 0.000000 31 C 1.396036 2.376492 2.712462 2.395168 1.384553 32 H 5.703042 5.719313 6.528371 7.266443 7.253651 33 H 3.190835 3.742707 4.156423 4.140403 3.635278 34 H 3.209259 3.612094 4.993249 5.888836 5.653024 35 H 2.795608 4.079298 5.039352 5.109176 4.152973 36 H 7.332048 8.340321 9.626782 10.072789 9.263754 37 H 8.429334 9.217555 10.584981 11.256803 10.631283 38 H 10.138371 10.696488 12.077627 12.931512 12.485235 39 H 8.175220 8.191797 9.464985 10.610787 10.606622 40 H 5.914212 6.128347 7.459629 8.480986 8.334500 41 H 2.150715 1.080274 2.142563 3.403249 3.867805 42 H 3.918903 3.408543 2.149474 1.082171 2.163828 43 H 3.415732 3.869660 3.372754 2.162057 1.082434 44 H 2.783264 4.037155 4.984997 5.061511 4.126928 45 H 3.477872 4.497613 5.726199 6.170833 5.474398 46 H 3.353416 3.696643 4.753138 5.441094 5.212695 47 H 4.020697 4.761706 5.659063 5.963118 5.388402 48 H 2.682024 3.237103 3.955608 4.238903 3.822784 31 32 33 34 35 31 C 0.000000 32 H 6.517492 0.000000 33 H 3.118982 4.167751 0.000000 34 H 4.456612 5.209941 5.058939 0.000000 35 H 2.878888 7.161148 4.765433 3.481305 0.000000 36 H 7.905407 8.817432 8.562586 5.240712 5.201946 37 H 9.259240 8.654752 9.454450 5.701104 6.848525 38 H 11.145044 9.472215 11.110185 7.085927 8.965201 39 H 9.476720 7.717705 9.639373 5.035961 8.090100 40 H 7.153005 6.698053 7.669388 2.755172 5.637683 41 H 3.365678 5.413468 4.310976 3.169009 4.555708 42 H 3.387498 8.042945 4.907414 6.939232 6.115382 43 H 2.136595 8.023600 4.121173 6.576334 4.623953 44 H 2.875024 5.157115 2.697428 3.677762 2.530928 45 H 4.146422 4.609776 3.799584 2.593170 3.018389 46 H 4.247955 7.637088 6.329384 2.693193 3.065942 47 H 4.414394 8.730370 6.838304 3.900821 2.495015 48 H 3.040888 8.019554 5.756207 3.764544 2.477970 36 37 38 39 40 36 H 0.000000 37 H 2.283469 0.000000 38 H 4.700035 2.448675 0.000000 39 H 6.322033 4.955486 4.305043 0.000000 40 H 4.790191 4.301262 4.954531 2.464641 0.000000 41 H 8.235315 8.869754 10.146455 7.342532 5.437763 42 H 11.133888 12.336163 13.998264 11.578678 9.493747 43 H 9.781823 11.289107 13.246655 11.573496 9.257651 44 H 6.009474 7.215352 9.172961 8.355025 6.133229 45 H 4.850296 5.674264 7.484082 6.734465 4.633843 46 H 5.840415 6.889666 8.463726 6.415629 4.101804 47 H 5.397260 6.951451 8.849977 7.577284 5.213417 48 H 6.724510 8.127180 9.934865 8.115858 5.744837 41 42 43 44 45 41 H 0.000000 42 H 4.287039 0.000000 43 H 4.949866 2.519026 0.000000 44 H 4.513758 6.062553 4.607355 0.000000 45 H 4.565963 7.229211 6.132328 1.764944 0.000000 46 H 3.564684 6.387807 6.034324 4.794082 4.462858 47 H 4.952401 6.871855 5.951987 4.881986 4.841503 48 H 3.622803 5.130962 4.501273 4.410992 4.756289 46 47 48 46 H 0.000000 47 H 1.770470 0.000000 48 H 1.772754 1.766811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2257194 0.0705263 0.0648303 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 3100.6354806615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.001993 -0.001664 0.002314 Rot= 1.000000 0.000071 -0.000043 0.000036 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 3.55D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3045 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3167 1526. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694140 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000039841 -0.000001489 -0.000013956 2 9 0.000024291 -0.000013279 0.000001918 3 9 0.000089346 -0.000030259 -0.000067995 4 8 0.000055479 0.000026168 -0.000041525 5 7 -0.000041506 0.000021751 -0.000030849 6 7 -0.000001491 0.000016119 0.000011330 7 7 0.000050866 -0.000038699 0.000070075 8 7 -0.000019819 0.000007241 -0.000035184 9 7 -0.000074846 0.000063590 -0.000079004 10 6 0.000048870 0.000071691 -0.000052863 11 6 -0.000101372 -0.000123879 0.000036652 12 6 0.000021425 -0.000027692 -0.000020415 13 6 -0.000152095 -0.000012146 -0.000000290 14 6 0.000190873 0.000062190 0.000005122 15 6 -0.000071175 -0.000006990 0.000014045 16 6 -0.000073573 -0.000027026 0.000024936 17 6 0.000006018 0.000008953 0.000005674 18 6 0.000017318 -0.000026400 0.000049313 19 6 0.000101248 -0.000103912 0.000111652 20 6 0.000027983 0.000003392 -0.000026258 21 6 0.000017218 -0.000024666 -0.000033816 22 6 0.000002788 0.000017500 -0.000071410 23 6 0.000003049 0.000013073 -0.000010108 24 6 -0.000064347 0.000026111 0.000023765 25 6 -0.000036367 0.000020628 0.000019539 26 6 0.000044866 -0.000042903 0.000000341 27 6 0.000063450 -0.000047827 -0.000010115 28 6 -0.000213535 0.000081325 0.000095473 29 6 0.000121385 -0.000038510 -0.000066490 30 6 -0.000023964 -0.000004444 0.000059902 31 6 -0.000075383 0.000063005 -0.000044726 32 1 0.000011361 -0.000000804 0.000006277 33 1 0.000030658 0.000034563 -0.000023889 34 1 -0.000024043 -0.000012763 0.000024073 35 1 -0.000007605 0.000053445 -0.000013277 36 1 -0.000007832 -0.000000712 -0.000004490 37 1 -0.000005865 0.000004347 0.000014670 38 1 0.000011383 -0.000008557 0.000012550 39 1 0.000010157 -0.000003386 0.000003383 40 1 0.000006050 -0.000011280 0.000000998 41 1 -0.000013158 0.000016354 0.000009954 42 1 -0.000005965 -0.000002158 0.000016493 43 1 -0.000014452 0.000002855 0.000005499 44 1 -0.000017912 0.000028890 0.000002991 45 1 0.000019277 -0.000016080 0.000022643 46 1 0.000020372 0.000008282 0.000008130 47 1 0.000002958 -0.000014064 -0.000002354 48 1 0.000007769 -0.000011545 -0.000008387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213535 RMS 0.000048656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125607 RMS 0.000023535 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= -6.80D-07 DEPred=-6.16D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.57D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00114 0.00222 0.00234 0.00382 0.00686 Eigenvalues --- 0.00822 0.00986 0.01286 0.01541 0.01585 Eigenvalues --- 0.01761 0.01833 0.01981 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02166 0.02178 0.02188 0.02195 0.02203 Eigenvalues --- 0.02228 0.02237 0.02258 0.02272 0.02285 Eigenvalues --- 0.02337 0.02425 0.02476 0.02510 0.02729 Eigenvalues --- 0.03507 0.04332 0.04459 0.04769 0.05054 Eigenvalues --- 0.05389 0.05471 0.05625 0.05811 0.05985 Eigenvalues --- 0.06857 0.08043 0.08579 0.09716 0.12849 Eigenvalues --- 0.15684 0.15937 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16034 0.16122 0.16354 0.16705 0.18041 Eigenvalues --- 0.18170 0.19539 0.21277 0.22038 0.22155 Eigenvalues --- 0.22392 0.22933 0.23220 0.23500 0.23717 Eigenvalues --- 0.24169 0.24469 0.24684 0.24965 0.25007 Eigenvalues --- 0.25046 0.25104 0.25542 0.25647 0.26082 Eigenvalues --- 0.26970 0.27141 0.28362 0.28846 0.29474 Eigenvalues --- 0.30065 0.32166 0.34195 0.34592 0.34714 Eigenvalues --- 0.34786 0.34872 0.35037 0.35225 0.35527 Eigenvalues --- 0.35635 0.35647 0.35673 0.35695 0.35778 Eigenvalues --- 0.35830 0.35982 0.36143 0.36242 0.37077 Eigenvalues --- 0.37505 0.37632 0.41282 0.41466 0.42173 Eigenvalues --- 0.42402 0.42848 0.43781 0.45192 0.46052 Eigenvalues --- 0.46334 0.46408 0.46702 0.46888 0.47165 Eigenvalues --- 0.48100 0.48486 0.48584 0.49275 0.50796 Eigenvalues --- 0.51411 0.52885 0.54070 0.54765 0.59307 Eigenvalues --- 0.64071 0.67841 1.32899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.29967192D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56735 -0.44123 -0.28374 0.03785 0.08114 RFO-DIIS coefs: 0.01302 0.03371 0.01625 -0.00550 -0.01884 Iteration 1 RMS(Cart)= 0.00329273 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00004 0.00022 -0.00018 0.00004 3.30538 R2 3.25841 0.00000 -0.00004 0.00001 -0.00004 3.25837 R3 2.58388 -0.00002 -0.00004 -0.00004 -0.00008 2.58380 R4 2.57283 0.00012 0.00000 0.00023 0.00024 2.57307 R5 2.67883 0.00001 0.00002 0.00012 0.00013 2.67897 R6 1.84484 0.00003 0.00004 0.00004 0.00008 1.84492 R7 2.57102 0.00005 0.00003 0.00004 0.00008 2.57110 R8 2.54859 -0.00006 -0.00004 -0.00010 -0.00013 2.54846 R9 2.75291 -0.00002 -0.00000 0.00003 0.00003 2.75293 R10 2.49751 0.00003 -0.00004 0.00006 0.00002 2.49753 R11 2.57403 -0.00008 0.00001 -0.00010 -0.00010 2.57393 R12 2.50263 0.00007 -0.00000 0.00010 0.00010 2.50273 R13 2.46260 -0.00002 -0.00016 0.00006 -0.00010 2.46250 R14 2.61633 0.00002 0.00006 0.00003 0.00009 2.61642 R15 2.18629 -0.00013 -0.00003 -0.00003 -0.00006 2.18623 R16 2.04008 0.00001 0.00000 0.00001 0.00002 2.04010 R17 2.03826 0.00001 0.00001 -0.00001 0.00001 2.03827 R18 2.95207 -0.00001 0.00000 -0.00002 -0.00001 2.95206 R19 2.05790 0.00003 0.00005 0.00001 0.00007 2.05797 R20 2.05674 0.00002 0.00003 0.00000 0.00003 2.05677 R21 2.97777 -0.00012 -0.00017 -0.00023 -0.00039 2.97738 R22 2.89666 -0.00000 -0.00008 0.00004 -0.00004 2.89662 R23 2.91461 0.00002 0.00000 0.00007 0.00007 2.91468 R24 2.85490 0.00001 -0.00000 0.00003 0.00003 2.85492 R25 2.06094 0.00004 0.00006 0.00003 0.00009 2.06103 R26 2.06152 0.00001 0.00001 0.00003 0.00004 2.06157 R27 2.06300 0.00000 0.00003 -0.00003 0.00000 2.06300 R28 2.06177 0.00000 0.00000 0.00000 0.00000 2.06177 R29 2.59122 0.00000 0.00000 0.00000 0.00000 2.59122 R30 2.03715 -0.00000 -0.00001 0.00000 -0.00001 2.03714 R31 2.78426 -0.00002 -0.00003 -0.00002 -0.00005 2.78421 R32 2.69892 0.00005 0.00007 0.00002 0.00009 2.69900 R33 2.65551 -0.00003 -0.00003 0.00001 -0.00001 2.65550 R34 2.65373 -0.00005 -0.00006 -0.00001 -0.00006 2.65367 R35 2.61856 -0.00001 0.00000 -0.00002 -0.00002 2.61855 R36 2.04572 0.00001 0.00002 0.00000 0.00003 2.04574 R37 2.65358 -0.00003 -0.00007 0.00001 -0.00006 2.65352 R38 2.04584 0.00001 0.00000 0.00002 0.00002 2.04586 R39 2.65060 -0.00003 -0.00005 -0.00001 -0.00005 2.65055 R40 2.62168 -0.00000 0.00000 -0.00001 -0.00000 2.62168 R41 2.04616 0.00001 -0.00000 0.00002 0.00001 2.04617 R42 2.04374 -0.00000 -0.00001 -0.00001 -0.00002 2.04372 R43 2.64337 -0.00000 0.00003 -0.00002 0.00001 2.64338 R44 2.63813 0.00005 0.00000 0.00009 0.00009 2.63821 R45 2.61564 -0.00001 -0.00004 -0.00001 -0.00005 2.61560 R46 2.04142 -0.00001 -0.00001 -0.00002 -0.00003 2.04139 R47 2.61565 -0.00006 -0.00000 -0.00010 -0.00010 2.61555 R48 2.63084 0.00006 0.00001 0.00008 0.00009 2.63094 R49 2.04501 -0.00002 -0.00002 -0.00002 -0.00004 2.04497 R50 2.61643 -0.00003 0.00003 -0.00006 -0.00003 2.61639 R51 2.04550 0.00001 0.00001 0.00000 0.00002 2.04552 A1 1.55959 0.00001 -0.00005 0.00002 -0.00004 1.55956 A2 1.87268 -0.00003 -0.00011 -0.00007 -0.00019 1.87249 A3 1.90614 -0.00003 0.00001 -0.00002 -0.00002 1.90613 A4 2.11780 0.00002 -0.00022 0.00007 -0.00015 2.11765 A5 2.25920 0.00000 0.00022 -0.00005 0.00017 2.25937 A6 1.79541 0.00003 -0.00004 0.00005 0.00001 1.79542 A7 1.79317 0.00004 -0.00004 0.00005 0.00001 1.79318 A8 1.96680 0.00001 0.00009 -0.00003 0.00007 1.96687 A9 2.00205 -0.00004 0.00005 -0.00006 -0.00001 2.00204 A10 2.12610 0.00002 0.00004 -0.00002 0.00002 2.12612 A11 2.15501 0.00002 -0.00009 0.00008 -0.00001 2.15501 A12 1.92799 -0.00000 0.00002 -0.00001 0.00001 1.92800 A13 2.14996 0.00005 0.00006 0.00022 0.00028 2.15024 A14 2.20517 -0.00005 -0.00008 -0.00021 -0.00029 2.20488 A15 1.98787 0.00000 -0.00008 -0.00002 -0.00010 1.98777 A16 1.88999 -0.00000 0.00010 0.00004 0.00014 1.89013 A17 1.85647 -0.00001 -0.00027 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3.10873 -0.00001 -0.00050 -0.00015 -0.00064 3.10809 D61 -1.08214 -0.00001 -0.00048 -0.00022 -0.00070 -1.08284 D62 1.00069 0.00001 -0.00040 -0.00008 -0.00048 1.00021 D63 2.32247 -0.00001 0.00221 -0.00037 0.00184 2.32431 D64 -0.84582 -0.00001 0.00227 -0.00073 0.00155 -0.84428 D65 -1.78672 0.00001 0.00234 -0.00028 0.00206 -1.78467 D66 1.32817 0.00001 0.00240 -0.00064 0.00176 1.32993 D67 0.26997 0.00001 0.00240 -0.00035 0.00205 0.27202 D68 -2.89833 0.00000 0.00247 -0.00071 0.00176 -2.89657 D69 -0.00954 -0.00000 -0.00002 -0.00008 -0.00010 -0.00964 D70 -3.13612 -0.00001 -0.00045 0.00005 -0.00040 -3.13652 D71 3.11563 -0.00000 0.00034 -0.00022 0.00012 3.11575 D72 -0.01095 -0.00001 -0.00009 -0.00009 -0.00018 -0.01113 D73 2.93878 0.00001 0.00166 0.00029 0.00195 2.94073 D74 -0.20620 0.00001 0.00179 0.00024 0.00202 -0.20418 D75 -0.21863 0.00001 0.00211 0.00015 0.00226 -0.21637 D76 2.91957 0.00001 0.00224 0.00010 0.00234 2.92191 D77 3.13154 0.00000 0.00025 0.00004 0.00030 3.13183 D78 -0.02152 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0.00000 0.00002 -0.00002 0.00001 0.00110 D115 0.00147 -0.00000 -0.00008 0.00010 0.00002 0.00149 D116 -3.14029 0.00000 -0.00002 0.00004 0.00002 -3.14027 D117 0.00014 0.00000 0.00005 -0.00006 -0.00001 0.00013 D118 -3.14106 0.00000 0.00006 -0.00001 0.00005 -3.14101 D119 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D120 0.00070 0.00000 0.00001 0.00005 0.00005 0.00075 D121 3.13888 0.00000 -0.00002 0.00006 0.00004 3.13892 D122 -0.00207 -0.00000 0.00002 -0.00006 -0.00004 -0.00211 D123 -0.00311 -0.00000 -0.00003 0.00001 -0.00001 -0.00312 D124 3.13913 -0.00000 0.00001 -0.00010 -0.00009 3.13904 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017413 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-3.571027D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935429 8.077157 6.765343 2 9 0 -1.990265 10.803133 2.726254 3 9 0 2.429802 9.271930 -0.052445 4 8 0 1.111586 8.451259 4.495269 5 7 0 1.109585 11.301310 5.050989 6 7 0 2.131333 11.111659 5.929176 7 7 0 2.617022 12.804752 4.513402 8 7 0 -0.482013 7.375775 6.522405 9 7 0 3.724104 4.029191 11.956812 10 6 0 3.007129 12.032051 5.565053 11 6 0 1.421219 12.316833 4.220156 12 6 0 -0.093726 10.481654 5.100357 13 6 0 -0.037707 9.219603 4.181423 14 6 0 -1.342595 8.366343 4.408598 15 6 0 -1.405070 7.133726 3.483556 16 6 0 -1.452955 7.925778 5.849473 17 6 0 -2.152716 7.345360 8.116230 18 6 0 -0.849912 7.041962 7.814769 19 6 0 2.953773 4.539043 11.260349 20 6 0 0.129175 6.404135 8.712151 21 6 0 -0.123674 6.269302 10.087854 22 6 0 0.795573 5.658312 10.925572 23 6 0 2.002212 5.168032 10.400810 24 6 0 2.269693 5.300417 9.030318 25 6 0 1.341098 5.912373 8.200915 26 6 0 0.089881 9.636953 2.712036 27 6 0 1.212299 9.263056 1.965663 28 6 0 1.322708 9.653481 0.642354 29 6 0 0.361413 10.411331 -0.003621 30 6 0 -0.761754 10.791931 0.725727 31 6 0 -0.871339 10.402972 2.049978 32 1 0 3.950441 12.153790 6.075761 33 1 0 0.761557 12.666816 3.441861 34 1 0 0.926655 7.980490 5.330324 35 1 0 -2.198212 9.005913 4.188630 36 1 0 -2.695539 7.173457 9.031596 37 1 0 -1.041170 6.652937 10.515598 38 1 0 0.587802 5.563826 11.983863 39 1 0 3.198732 4.923250 8.621592 40 1 0 1.550267 6.006315 7.144015 41 1 0 1.988440 8.668190 2.424684 42 1 0 0.484526 10.695346 -1.040554 43 1 0 -1.548826 11.384430 0.277234 44 1 0 -0.944827 11.107575 4.836090 45 1 0 -0.208544 10.167995 6.136231 46 1 0 -0.546688 6.480359 3.646130 47 1 0 -2.314750 6.564567 3.684385 48 1 0 -1.419673 7.436939 2.435593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963720 0.000000 3 F 8.757592 5.440840 0.000000 4 O 4.655268 4.275770 4.805507 0.000000 5 N 5.449432 3.906615 5.648574 2.903725 0.000000 6 N 5.964851 5.228906 6.265259 3.189624 1.360569 7 N 7.632241 5.331741 5.776057 4.606470 2.195838 8 N 2.563241 5.332201 7.436580 2.793833 4.484203 9 N 9.364121 12.796230 13.167527 9.058397 10.363870 10 C 7.238500 5.877326 6.285527 4.190417 2.097360 11 C 6.590388 4.020106 5.342639 3.887701 1.348587 12 C 4.077874 3.055581 5.863701 2.437501 1.456788 13 C 4.047050 2.904749 4.900712 1.417648 2.530993 14 C 2.859195 3.031123 5.912019 2.457179 3.878129 15 C 3.741949 3.792164 5.637504 3.015463 5.113618 16 C 1.749131 4.280464 7.191701 2.947350 4.312587 17 C 1.724258 6.405812 9.562342 4.999003 5.973931 18 C 2.553880 6.429603 8.810353 4.105200 5.442440 19 C 8.210118 11.683882 12.274122 8.029034 9.364050 20 C 3.997607 7.724906 9.504487 4.789357 6.192547 21 C 4.713108 8.844938 10.879415 6.128932 7.225790 22 C 6.089227 10.072680 11.672437 7.017778 8.151856 23 C 6.786747 10.324391 11.238120 6.815292 8.187458 24 C 6.319311 9.389800 9.914390 5.642312 7.293259 25 C 5.003583 8.061602 8.977185 4.497825 6.246301 26 C 5.292897 2.384782 3.640168 2.372693 3.046405 27 C 6.453443 3.634109 2.356937 2.658583 3.699224 28 C 7.622829 4.079231 1.361611 4.041642 4.711350 29 C 7.882664 3.624377 2.361960 4.964338 5.186608 30 C 6.969349 2.347653 3.619667 4.816389 4.740176 31 C 5.648411 1.367287 4.073937 3.704136 3.706364 32 H 8.031791 6.952370 6.940631 4.926031 3.138047 33 H 6.765960 3.399695 5.149608 4.359256 2.138931 34 H 4.121203 4.822542 5.735980 0.976289 3.337565 35 H 2.836464 2.326324 6.282993 3.369931 4.117528 36 H 2.451555 7.309534 10.639196 6.058484 6.882105 37 H 4.436331 8.876868 11.427611 6.641737 7.489664 38 H 6.779598 10.945323 12.728539 8.043050 9.014196 39 H 7.142879 9.810898 9.733508 5.816318 7.602196 40 H 4.955123 7.420339 7.951531 3.631259 5.710685 41 H 6.590532 4.525375 2.587561 2.259038 3.821411 42 H 8.915325 4.508331 2.605105 6.006202 6.153437 43 H 7.413250 2.555479 4.516727 5.785595 5.464686 44 H 4.107061 2.374243 6.217353 3.376538 2.074687 45 H 3.493320 3.899470 6.787011 2.717109 2.049297 46 H 4.240912 4.649351 5.507433 2.712077 5.287574 47 H 3.487903 4.357609 6.618497 3.994612 6.002534 48 H 4.631860 3.426561 4.937204 3.417365 5.307618 6 7 8 9 10 6 N 0.000000 7 N 2.259839 0.000000 8 N 4.597644 6.566118 0.000000 9 N 9.435606 11.560296 7.643547 0.000000 10 C 1.321638 1.362065 5.896740 10.267151 0.000000 11 C 2.208496 1.324387 5.773794 11.569102 2.098799 12 C 2.456570 3.617935 3.437946 10.159777 3.497853 13 C 3.367380 4.473375 3.012857 10.077116 4.369819 14 C 4.681570 5.948868 2.487973 10.072629 5.804732 15 C 5.857572 7.028395 3.185158 10.379915 6.913300 16 C 4.796177 6.492626 1.303100 8.904208 6.069162 17 C 6.109115 8.095414 2.309210 7.764280 7.422774 18 C 5.385695 7.491889 1.384552 6.866945 6.696191 19 C 8.502770 10.675047 6.503828 1.156901 9.411929 20 C 5.823605 8.049023 2.472372 5.393672 7.061182 21 C 6.769644 9.016542 3.750348 4.828716 7.966613 22 C 7.515798 9.772676 4.895894 3.506249 8.616884 23 C 7.439011 9.662249 5.107595 2.585152 8.456309 24 C 6.588380 8.765740 4.262467 3.506522 7.607021 25 C 5.728686 7.920267 2.877964 4.830306 6.868325 26 C 4.085619 4.434672 4.467539 11.407035 4.731442 27 C 4.468936 4.583430 5.215019 11.555326 4.883068 28 C 5.543523 5.156624 6.558961 12.861427 5.720825 29 C 6.230663 5.587462 7.246722 13.967510 6.374690 30 C 5.962220 5.460225 6.734230 13.856221 6.257912 31 C 4.956456 4.899558 5.414619 12.644703 5.481986 32 H 2.101589 2.154697 6.532654 10.032303 1.079573 33 H 3.237520 2.147086 6.247506 12.485578 3.154912 34 H 3.407946 5.176699 1.941928 8.206633 4.560550 35 H 5.119437 6.141916 3.324033 10.962949 6.176377 36 H 6.959391 8.963752 3.352113 7.723672 8.254894 37 H 7.140045 9.340961 4.096430 5.627520 8.356523 38 H 8.355847 10.599836 5.852793 3.491736 9.428266 39 H 6.832631 8.906946 4.895850 3.492714 7.740426 40 H 5.279963 7.367281 2.528237 5.638936 6.397270 41 H 4.274626 4.676431 4.956288 10.742174 4.713301 42 H 7.173732 6.312175 8.315774 14.962085 7.196134 43 H 6.749994 6.108742 7.497304 14.775516 7.009791 44 H 3.264600 3.958700 4.121188 11.072810 4.123591 45 H 2.531482 4.191645 2.832033 9.328976 3.760519 46 H 5.816618 7.124547 3.013124 9.659986 6.865360 47 H 6.744093 7.996847 3.474384 10.551253 7.858289 48 H 6.190181 7.030335 4.193446 11.345695 7.106698 11 12 13 14 15 11 C 0.000000 12 C 2.537261 0.000000 13 C 3.423857 1.562162 0.000000 14 C 4.824993 2.552008 1.575562 0.000000 15 C 5.949377 3.942371 2.589900 1.542384 0.000000 16 C 5.495172 2.990181 2.541516 1.510761 2.495437 17 C 7.257268 4.813654 4.844456 3.930043 4.697386 18 C 6.775215 4.446496 4.313119 3.687644 4.367611 19 C 10.602219 9.085558 8.998210 8.947262 9.284956 20 C 7.537068 5.451688 5.336872 4.953477 5.497674 21 C 8.566750 6.528394 6.602847 6.175540 6.782769 22 C 9.470477 7.615025 7.672072 7.374018 7.899575 23 C 9.468019 7.792454 7.697874 7.571231 7.957508 24 C 8.549132 6.919216 6.647999 6.618823 6.901556 25 C 7.541218 5.705305 5.384718 5.254127 5.593445 26 C 3.350918 2.539943 1.532827 2.558273 3.016001 27 C 3.801571 3.607906 2.544405 3.646849 3.699819 28 C 4.461369 4.750363 3.816280 4.790110 4.675720 29 C 4.753359 5.124713 4.369680 5.152989 5.101328 30 C 4.393374 4.436206 3.865010 4.447965 4.626223 31 C 3.691661 3.148918 2.576502 3.151671 3.609429 32 H 3.141148 4.483607 5.301253 6.718662 7.784733 33 H 1.078604 2.873509 3.615114 4.884271 5.942314 34 H 4.503436 2.711067 1.945602 2.479508 3.092653 35 H 4.905453 2.727255 2.171060 1.090650 2.152042 36 H 8.157938 5.759187 5.897029 4.962413 5.696283 37 H 8.819051 6.699369 6.907711 6.349966 7.057847 38 H 10.323412 8.487177 8.639099 8.304528 8.870815 39 H 8.786197 7.357664 6.974832 7.087161 7.244350 40 H 6.956165 5.187283 4.650143 4.628270 4.837772 41 H 4.105857 3.844904 2.737783 3.888807 3.871911 42 H 5.584056 6.171776 5.451567 6.201280 6.059973 43 H 5.023662 5.118089 4.713030 5.120503 5.326316 44 H 2.727609 1.089031 2.194514 2.802735 4.222872 45 H 3.308319 1.088393 2.179428 2.741667 4.204182 46 H 6.186000 4.281392 2.837087 2.184436 1.090935 47 H 6.879905 4.720328 3.532873 2.171628 1.091693 48 H 5.921883 4.257863 2.852306 2.182311 1.091044 16 17 18 19 20 16 C 0.000000 17 C 2.442281 0.000000 18 C 2.237672 1.371214 0.000000 19 C 7.756726 6.620961 5.710048 0.000000 20 C 3.607417 2.539301 1.473339 4.236772 0.000000 21 C 4.740756 3.026914 2.508255 3.720111 1.405230 22 C 5.997004 4.408053 3.781429 2.454112 2.428903 23 C 6.344920 5.217613 4.281803 1.428252 2.808521 24 C 5.555934 4.957322 3.773920 2.453710 2.429247 25 C 4.170109 3.777216 2.495116 3.721141 1.404262 26 C 3.892554 6.283785 5.801299 10.356844 6.815720 27 C 4.896516 7.268449 6.587716 10.570724 7.406867 28 C 6.148443 8.559487 7.936236 11.897885 8.780911 29 C 6.612761 9.036205 8.599254 12.964610 9.595636 30 C 5.911461 8.272434 8.020259 12.801641 9.155844 31 C 4.572847 6.913055 6.673054 11.569273 7.834301 32 H 6.864691 8.033245 7.224840 9.265942 7.389937 33 H 5.760044 7.659021 7.304665 11.488919 8.209570 34 H 2.436197 4.200856 3.195229 7.149682 3.815446 35 H 2.116719 4.264452 4.338652 9.823701 5.713863 36 H 3.497986 1.078008 2.214565 6.619834 2.944980 37 H 4.854112 2.733486 2.735397 4.580696 2.164262 38 H 6.882895 5.063881 4.651157 2.677960 3.408894 39 H 6.191769 5.895761 4.640196 2.677809 3.409311 40 H 3.792034 4.055900 2.698765 4.589872 2.153327 41 H 4.911573 7.161895 6.305066 9.800545 6.936501 42 H 7.674426 10.100700 9.671849 13.975316 10.660958 43 H 6.559064 8.839040 8.726966 13.702610 9.938151 44 H 3.377717 5.135424 5.040907 9.980772 6.188674 45 H 2.580373 3.958215 3.605679 8.242690 4.573408 46 H 2.786625 4.827976 4.217214 8.602225 5.111475 47 H 2.698739 4.503015 4.408370 9.447503 5.592579 48 H 3.448863 5.728471 5.423668 10.266507 6.546816 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.414566 1.404183 0.000000 24 C 2.790220 2.427572 1.402611 0.000000 25 C 2.415263 2.790323 2.414675 1.387331 0.000000 26 C 8.111065 9.153675 9.096456 7.967297 6.750247 27 C 8.758845 9.666840 9.409829 8.168839 7.079691 28 C 10.137167 11.044628 10.761433 9.497573 8.433746 29 C 10.919229 11.925893 11.765908 10.553436 9.408231 30 C 10.416849 11.524589 11.527141 10.407336 9.171178 31 C 9.069381 10.201301 10.266366 9.199309 7.930597 32 H 8.205029 8.698568 8.444078 7.650035 7.090856 33 H 9.267203 10.253108 10.305240 9.368520 8.282932 34 H 5.163860 6.059413 5.897166 4.761984 3.562185 35 H 6.825950 8.096639 8.424018 7.558758 6.180222 36 H 2.923639 4.250961 5.288227 5.306770 4.309849 37 H 1.082562 2.128610 3.388259 3.872619 3.403145 38 H 2.144469 1.082625 2.159460 3.409042 3.872937 39 H 3.873004 3.409371 2.158053 1.082786 2.146191 40 H 3.396679 3.871801 3.393183 2.138693 1.081487 41 H 8.303003 9.096559 8.710331 7.419932 6.432606 42 H 11.991715 12.986786 12.796850 11.563500 10.441039 43 H 11.155441 12.315508 12.399204 11.323108 10.053844 44 H 7.187782 8.354954 8.656173 7.851610 6.598305 45 H 5.551786 6.654568 6.933521 6.181482 4.977412 46 H 6.459048 7.447664 7.337902 6.189810 4.963105 47 H 6.774394 7.932855 8.105358 7.155012 5.847189 48 H 7.848573 8.952685 8.961134 7.852805 6.571537 26 27 28 29 30 26 C 0.000000 27 C 1.398819 0.000000 28 C 2.409091 1.384113 0.000000 29 C 2.836931 2.433233 1.384091 0.000000 30 C 2.450445 2.787793 2.376552 1.392232 0.000000 31 C 1.396083 2.376565 2.712375 2.395206 1.384536 32 H 5.705527 5.722470 6.532873 7.271600 7.258258 33 H 3.188082 3.737367 4.151182 4.137471 3.634976 34 H 3.209283 3.612134 4.993278 5.888926 5.653074 35 H 2.795338 4.079129 5.039077 5.108996 4.152706 36 H 7.332408 8.340565 9.626848 10.072930 9.263927 37 H 8.430849 9.219123 10.586412 11.258185 10.632541 38 H 10.139284 10.697599 12.078708 12.932491 12.485993 39 H 8.173543 8.190312 9.463762 10.609604 10.605261 40 H 5.912419 6.126655 7.458230 8.479754 8.333186 41 H 2.150720 1.080259 2.142592 3.403296 3.867855 42 H 3.918911 3.408585 2.149467 1.082151 2.163860 43 H 3.415742 3.869733 3.372714 2.162131 1.082443 44 H 2.782976 4.036681 4.984327 5.061009 4.126527 45 H 3.477956 4.497927 5.726442 6.171049 5.474385 46 H 3.352885 3.696134 4.752475 5.440392 5.211973 47 H 4.020855 4.761925 5.659192 5.963290 5.388513 48 H 2.682393 3.237717 3.955934 4.238990 3.822626 31 32 33 34 35 31 C 0.000000 32 H 6.520878 0.000000 33 H 3.119082 4.167686 0.000000 34 H 4.456666 5.207244 5.055216 0.000000 35 H 2.878576 7.160749 4.766562 3.481344 0.000000 36 H 7.905723 8.815312 8.565841 5.241279 5.201879 37 H 9.260579 8.653769 9.458029 5.702788 6.848778 38 H 11.145784 9.467874 11.110737 7.086936 8.965239 39 H 9.475174 7.702405 9.629759 5.034033 8.089888 40 H 7.151501 6.685316 7.660958 2.752405 5.637640 41 H 3.365740 5.415646 4.304521 3.169079 4.555614 42 H 3.387512 8.048699 4.904638 6.939309 6.115196 43 H 2.136556 8.028497 4.122771 6.576362 4.623642 44 H 2.874767 5.157034 2.699417 3.677686 2.531238 45 H 4.146321 4.609143 3.800636 2.592941 3.017013 46 H 4.247351 7.636432 6.326570 2.694001 3.065985 47 H 4.414530 8.729875 6.838124 3.901367 2.495599 48 H 3.040842 8.021074 5.755167 3.765657 2.478092 36 37 38 39 40 36 H 0.000000 37 H 2.282573 0.000000 38 H 4.699694 2.448575 0.000000 39 H 6.322496 4.955385 4.304899 0.000000 40 H 4.790830 4.301307 4.954419 2.464488 0.000000 41 H 8.235603 8.871452 10.147747 7.341052 5.435959 42 H 11.133944 12.337482 13.999236 11.577610 9.492627 43 H 9.781927 11.290210 13.247256 11.572141 9.256412 44 H 6.012034 7.218718 9.174572 8.351346 6.129834 45 H 4.851343 5.676949 7.485141 6.730074 4.629106 46 H 5.839623 6.889404 8.464331 6.419344 4.105744 47 H 5.395221 6.949481 8.849160 7.580792 5.217187 48 H 6.723430 8.126771 9.935189 8.118798 5.747736 41 42 43 44 45 41 H 0.000000 42 H 4.287073 0.000000 43 H 4.949924 2.519111 0.000000 44 H 4.513261 6.062006 4.607019 0.000000 45 H 4.566370 7.229432 6.132203 1.765019 0.000000 46 H 3.564464 6.387059 6.033544 4.794335 4.462467 47 H 4.952729 6.871996 5.952008 4.882831 4.840697 48 H 3.623717 5.130963 4.500875 4.411511 4.756073 46 47 48 46 H 0.000000 47 H 1.770480 0.000000 48 H 1.772723 1.766828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2257056 0.0705567 0.0648288 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 3100.7021089284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.000098 -0.000851 0.001082 Rot= 1.000000 0.000032 -0.000017 -0.000009 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3283 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2139 326. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694189 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000041685 -0.000006169 -0.000014989 2 9 0.000009394 -0.000000606 0.000002452 3 9 0.000040075 -0.000013661 -0.000031141 4 8 0.000017365 0.000014201 -0.000000922 5 7 -0.000026802 -0.000008400 -0.000021290 6 7 -0.000009339 0.000004439 0.000002272 7 7 0.000021445 -0.000031722 0.000051286 8 7 0.000020906 -0.000015607 -0.000007789 9 7 -0.000030573 0.000022441 -0.000036350 10 6 0.000045103 0.000056691 -0.000035206 11 6 -0.000054593 -0.000053609 0.000008373 12 6 0.000019555 0.000015531 -0.000002837 13 6 -0.000075533 -0.000017314 0.000015380 14 6 0.000107085 0.000037164 -0.000000102 15 6 -0.000030773 -0.000005313 0.000003539 16 6 -0.000094669 0.000002312 0.000019688 17 6 0.000003591 0.000005122 0.000025357 18 6 -0.000000290 -0.000007637 0.000005354 19 6 0.000037184 -0.000038033 0.000047463 20 6 0.000010883 -0.000001700 -0.000013483 21 6 0.000010976 -0.000010845 -0.000003612 22 6 -0.000010161 0.000010349 -0.000027538 23 6 0.000011000 -0.000000616 -0.000012064 24 6 -0.000028414 0.000008949 0.000010798 25 6 -0.000014540 0.000009264 0.000005313 26 6 0.000038618 -0.000023012 -0.000011375 27 6 0.000022718 -0.000024887 0.000004766 28 6 -0.000103151 0.000042162 0.000027478 29 6 0.000059944 -0.000018227 -0.000022741 30 6 -0.000016968 -0.000001413 0.000036207 31 6 -0.000036292 0.000031982 -0.000034988 32 1 0.000005688 -0.000005060 0.000006861 33 1 0.000016879 0.000010856 -0.000013511 34 1 -0.000014385 -0.000002657 -0.000010669 35 1 -0.000003185 0.000013306 -0.000008178 36 1 -0.000005571 0.000002000 -0.000000496 37 1 0.000000654 0.000000818 0.000004636 38 1 0.000004224 -0.000004297 0.000005249 39 1 0.000005168 -0.000003183 -0.000001052 40 1 0.000003142 -0.000003474 -0.000002964 41 1 -0.000008232 0.000007815 0.000006481 42 1 -0.000001333 -0.000001579 0.000006414 43 1 -0.000006540 0.000001989 0.000003412 44 1 -0.000006728 0.000009417 0.000008884 45 1 0.000010446 -0.000009863 0.000006452 46 1 0.000007544 0.000005932 0.000004115 47 1 0.000002354 -0.000001052 0.000000981 48 1 0.000004446 -0.000002806 -0.000005915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107085 RMS 0.000025580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057981 RMS 0.000012236 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= -4.91D-07 DEPred=-3.57D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.07D-02 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00118 0.00229 0.00238 0.00375 0.00673 Eigenvalues --- 0.00815 0.00959 0.01266 0.01549 0.01588 Eigenvalues --- 0.01761 0.01822 0.01942 0.02043 0.02055 Eigenvalues --- 0.02113 0.02123 0.02144 0.02157 0.02159 Eigenvalues --- 0.02160 0.02188 0.02194 0.02198 0.02203 Eigenvalues --- 0.02228 0.02237 0.02256 0.02273 0.02285 Eigenvalues --- 0.02339 0.02423 0.02476 0.02512 0.02719 Eigenvalues --- 0.03582 0.04332 0.04452 0.04842 0.05067 Eigenvalues --- 0.05385 0.05455 0.05586 0.05794 0.05990 Eigenvalues --- 0.06890 0.08071 0.08591 0.09718 0.12832 Eigenvalues --- 0.15409 0.15827 0.15940 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16015 0.16076 0.16127 0.16684 0.17410 Eigenvalues --- 0.18157 0.19319 0.20744 0.22033 0.22062 Eigenvalues --- 0.22415 0.22896 0.22957 0.23507 0.23799 Eigenvalues --- 0.24226 0.24308 0.24690 0.24921 0.24984 Eigenvalues --- 0.25019 0.25144 0.25254 0.25607 0.25722 Eigenvalues --- 0.26959 0.27175 0.28301 0.28696 0.29426 Eigenvalues --- 0.30272 0.32156 0.34268 0.34592 0.34729 Eigenvalues --- 0.34789 0.34815 0.35078 0.35191 0.35492 Eigenvalues --- 0.35627 0.35647 0.35682 0.35701 0.35734 Eigenvalues --- 0.35784 0.35952 0.36142 0.36244 0.36922 Eigenvalues --- 0.37180 0.37695 0.41160 0.41460 0.42027 Eigenvalues --- 0.42175 0.42822 0.43834 0.45190 0.45855 Eigenvalues --- 0.46351 0.46403 0.46585 0.46744 0.47219 Eigenvalues --- 0.47813 0.48201 0.48679 0.49254 0.50462 Eigenvalues --- 0.51399 0.51748 0.53177 0.54252 0.59255 Eigenvalues --- 0.64429 0.64953 1.30869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.34898961D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31855 0.03201 -0.44595 0.11018 -0.01480 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00167318 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000170 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 3.30538 -0.00004 0.00006 -0.00015 -0.00010 3.30528 R2 3.25837 0.00001 -0.00003 0.00003 -0.00000 3.25837 R3 2.58380 -0.00001 -0.00004 -0.00001 -0.00005 2.58375 R4 2.57307 0.00005 0.00010 0.00011 0.00021 2.57328 R5 2.67897 -0.00001 0.00007 0.00000 0.00007 2.67904 R6 1.84492 -0.00001 0.00004 -0.00001 0.00003 1.84495 R7 2.57110 0.00002 0.00003 0.00002 0.00005 2.57115 R8 2.54846 -0.00003 -0.00006 -0.00005 -0.00010 2.54836 R9 2.75293 -0.00002 0.00000 -0.00002 -0.00002 2.75291 R10 2.49753 0.00003 -0.00000 0.00005 0.00005 2.49758 R11 2.57393 -0.00005 -0.00004 -0.00008 -0.00011 2.57382 R12 2.50273 0.00004 0.00003 0.00006 0.00009 2.50282 R13 2.46250 0.00002 -0.00008 0.00006 -0.00001 2.46249 R14 2.61642 0.00000 0.00005 -0.00000 0.00005 2.61647 R15 2.18623 -0.00005 -0.00004 -0.00001 -0.00005 2.18618 R16 2.04010 0.00001 0.00000 0.00001 0.00001 2.04011 R17 2.03827 0.00000 0.00001 -0.00000 0.00001 2.03827 R18 2.95206 0.00000 0.00000 -0.00000 -0.00000 2.95206 R19 2.05797 0.00001 0.00003 0.00000 0.00004 2.05801 R20 2.05677 0.00001 0.00002 0.00001 0.00002 2.05679 R21 2.97738 -0.00006 -0.00018 -0.00017 -0.00035 2.97703 R22 2.89662 0.00001 -0.00000 0.00003 0.00002 2.89665 R23 2.91468 0.00001 0.00003 0.00002 0.00005 2.91473 R24 2.85492 0.00002 0.00001 0.00005 0.00006 2.85499 R25 2.06103 0.00001 0.00005 0.00000 0.00005 2.06108 R26 2.06157 0.00000 0.00002 0.00001 0.00003 2.06160 R27 2.06300 -0.00000 0.00000 -0.00001 -0.00001 2.06299 R28 2.06177 0.00000 0.00001 0.00000 0.00001 2.06178 R29 2.59122 0.00000 0.00001 0.00001 0.00002 2.59123 R30 2.03714 0.00000 -0.00001 0.00000 -0.00000 2.03714 R31 2.78421 -0.00001 -0.00003 -0.00001 -0.00004 2.78417 R32 2.69900 0.00002 0.00004 0.00001 0.00005 2.69906 R33 2.65550 -0.00001 -0.00000 0.00000 0.00000 2.65550 R34 2.65367 -0.00002 -0.00003 -0.00003 -0.00005 2.65362 R35 2.61855 -0.00001 -0.00002 -0.00001 -0.00003 2.61852 R36 2.04574 0.00000 0.00001 -0.00001 0.00001 2.04575 R37 2.65352 -0.00001 -0.00002 0.00000 -0.00002 2.65350 R38 2.04586 0.00001 0.00001 0.00000 0.00002 2.04588 R39 2.65055 -0.00001 -0.00003 -0.00002 -0.00004 2.65051 R40 2.62168 -0.00000 -0.00001 0.00001 0.00000 2.62168 R41 2.04617 0.00001 0.00001 0.00000 0.00001 2.04618 R42 2.04372 0.00000 -0.00001 0.00001 -0.00001 2.04371 R43 2.64338 -0.00001 0.00002 -0.00003 -0.00001 2.64337 R44 2.63821 0.00003 0.00004 0.00005 0.00010 2.63831 R45 2.61560 0.00000 -0.00002 0.00001 -0.00001 2.61558 R46 2.04139 -0.00001 -0.00002 -0.00001 -0.00002 2.04137 R47 2.61555 -0.00003 -0.00004 -0.00006 -0.00010 2.61545 R48 2.63094 0.00003 0.00004 0.00005 0.00009 2.63103 R49 2.04497 -0.00001 -0.00002 -0.00001 -0.00003 2.04494 R50 2.61639 -0.00002 -0.00001 -0.00004 -0.00005 2.61634 R51 2.04552 0.00000 0.00001 0.00000 0.00001 2.04553 A1 1.55956 0.00002 -0.00003 0.00005 0.00003 1.55958 A2 1.87249 -0.00002 -0.00004 -0.00012 -0.00016 1.87233 A3 1.90613 -0.00001 0.00002 -0.00003 -0.00001 1.90612 A4 2.11765 0.00001 -0.00010 0.00005 -0.00005 2.11761 A5 2.25937 -0.00000 0.00008 -0.00003 0.00006 2.25943 A6 1.79542 0.00002 -0.00004 0.00005 0.00002 1.79543 A7 1.79318 0.00003 -0.00002 0.00006 0.00004 1.79323 A8 1.96687 0.00000 0.00004 -0.00001 0.00003 1.96690 A9 2.00204 -0.00003 0.00003 -0.00007 -0.00004 2.00200 A10 2.12612 0.00001 -0.00000 -0.00002 -0.00002 2.12610 A11 2.15501 0.00002 -0.00003 0.00009 0.00006 2.15506 A12 1.92800 -0.00001 0.00000 -0.00002 -0.00001 1.92799 A13 2.15024 0.00002 0.00014 0.00011 0.00024 2.15048 A14 2.20488 -0.00002 -0.00014 -0.00009 -0.00023 2.20465 A15 1.98777 -0.00001 -0.00007 0.00002 -0.00005 1.98772 A16 1.89013 0.00000 0.00005 0.00003 0.00008 1.89021 A17 1.85619 0.00000 -0.00012 -0.00004 -0.00015 1.85604 A18 1.92796 0.00000 0.00007 0.00005 0.00013 1.92808 A19 1.90797 0.00000 0.00004 -0.00008 -0.00004 1.90794 A20 1.89035 0.00000 0.00003 0.00001 0.00003 1.89038 A21 1.91421 -0.00001 -0.00005 -0.00008 -0.00013 1.91409 A22 1.92409 0.00000 0.00007 -0.00002 0.00005 1.92414 A23 1.86744 -0.00001 -0.00000 -0.00010 -0.00010 1.86733 A24 1.89970 0.00000 -0.00006 0.00008 0.00002 1.89971 A25 1.92508 0.00001 0.00005 0.00012 0.00017 1.92525 A26 1.93329 -0.00001 -0.00001 0.00001 -0.00001 1.93329 A27 1.96045 0.00000 0.00008 0.00001 0.00010 1.96054 A28 1.93472 0.00003 0.00014 0.00005 0.00019 1.93491 A29 1.87871 -0.00001 -0.00014 -0.00003 -0.00017 1.87854 A30 1.91346 -0.00003 -0.00012 -0.00010 -0.00021 1.91324 A31 1.89220 0.00001 0.00007 -0.00001 0.00006 1.89226 A32 1.88184 0.00000 -0.00004 0.00008 0.00004 1.88188 A33 1.93625 -0.00002 -0.00013 -0.00005 -0.00018 1.93607 A34 1.91779 0.00001 0.00010 -0.00000 0.00010 1.91788 A35 1.93319 0.00001 0.00007 0.00003 0.00010 1.93329 A36 1.89230 0.00000 -0.00001 0.00000 -0.00000 1.89229 A37 1.89664 -0.00000 -0.00004 -0.00002 -0.00006 1.89658 A38 1.88645 -0.00000 0.00001 0.00004 0.00005 1.88650 A39 1.97974 -0.00000 0.00000 -0.00001 -0.00000 1.97974 A40 2.13657 0.00004 -0.00012 0.00020 0.00008 2.13665 A41 2.16660 -0.00004 0.00011 -0.00019 -0.00008 2.16653 A42 1.93153 -0.00001 0.00005 -0.00005 0.00000 1.93153 A43 2.09943 0.00000 -0.00006 -0.00002 -0.00008 2.09935 A44 2.25212 0.00001 0.00001 0.00007 0.00008 2.25219 A45 1.98704 0.00000 -0.00007 0.00001 -0.00005 1.98699 A46 2.09015 -0.00001 0.00001 -0.00003 -0.00002 2.09013 A47 2.20590 0.00001 0.00006 0.00002 0.00007 2.20598 A48 2.11560 0.00000 -0.00001 0.00001 0.00001 2.11561 A49 2.09830 0.00000 0.00007 -0.00000 0.00006 2.09836 A50 2.06928 -0.00000 -0.00006 -0.00001 -0.00007 2.06921 A51 2.11156 0.00000 0.00002 0.00001 0.00003 2.11159 A52 2.10054 0.00000 0.00007 -0.00001 0.00006 2.10061 A53 2.07102 -0.00000 -0.00009 -0.00000 -0.00009 2.07093 A54 2.09219 0.00001 0.00005 0.00000 0.00006 2.09225 A55 2.09686 0.00000 0.00000 0.00001 0.00001 2.09688 A56 2.09411 -0.00001 -0.00005 -0.00001 -0.00007 2.09404 A57 2.09598 0.00000 0.00003 0.00001 0.00004 2.09602 A58 2.09733 0.00001 0.00005 0.00002 0.00007 2.09740 A59 2.08987 -0.00002 -0.00008 -0.00003 -0.00010 2.08976 A60 2.09225 0.00001 0.00004 0.00002 0.00007 2.09232 A61 2.09391 -0.00001 -0.00002 -0.00002 -0.00004 2.09387 A62 2.09703 -0.00000 -0.00002 -0.00001 -0.00003 2.09700 A63 2.11120 -0.00000 0.00002 -0.00001 0.00002 2.11122 A64 2.08551 0.00001 0.00005 0.00001 0.00006 2.08557 A65 2.08646 -0.00000 -0.00008 -0.00001 -0.00008 2.08637 A66 2.10076 0.00000 0.00001 -0.00003 -0.00002 2.10074 A67 2.14919 -0.00000 -0.00002 0.00000 -0.00002 2.14918 A68 2.03319 0.00000 0.00001 0.00003 0.00003 2.03323 A69 2.09294 -0.00002 -0.00006 -0.00005 -0.00011 2.09283 A70 2.09091 -0.00000 0.00001 -0.00001 -0.00000 2.09090 A71 2.09933 0.00002 0.00005 0.00006 0.00011 2.09945 A72 2.06426 -0.00001 -0.00003 -0.00003 -0.00006 2.06419 A73 2.07144 -0.00002 -0.00006 -0.00003 -0.00010 2.07134 A74 2.14749 0.00003 0.00010 0.00007 0.00016 2.14765 A75 2.05499 -0.00001 -0.00005 -0.00003 -0.00008 2.05491 A76 2.10819 0.00000 0.00005 0.00001 0.00006 2.10825 A77 2.12000 0.00001 0.00000 0.00002 0.00002 2.12002 A78 2.08072 -0.00000 0.00000 -0.00000 0.00000 2.08073 A79 2.11669 0.00001 0.00002 0.00001 0.00003 2.11672 A80 2.08578 -0.00000 -0.00002 -0.00001 -0.00004 2.08574 A81 2.08228 -0.00001 -0.00003 -0.00000 -0.00004 2.08225 A82 2.04387 0.00001 0.00003 0.00002 0.00005 2.04392 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14125 0.00001 -0.00000 0.00002 0.00002 3.14127 A85 3.14211 -0.00001 -0.00020 0.00006 -0.00014 3.14197 D1 -0.00107 0.00000 -0.00011 0.00012 0.00001 -0.00106 D2 3.11617 0.00000 -0.00016 0.00017 0.00001 3.11617 D3 0.00599 -0.00000 0.00007 -0.00015 -0.00008 0.00591 D4 -3.12103 -0.00000 -0.00011 -0.00001 -0.00012 -3.12115 D5 1.32311 0.00001 -0.00065 0.00098 0.00033 1.32343 D6 -0.76838 0.00000 -0.00060 0.00095 0.00036 -0.76802 D7 -2.87196 0.00001 -0.00062 0.00102 0.00040 -2.87156 D8 -0.00411 0.00000 0.00004 0.00010 0.00015 -0.00397 D9 -3.13757 0.00000 -0.00040 0.00033 -0.00007 -3.13763 D10 0.00404 -0.00000 -0.00006 -0.00009 -0.00015 0.00389 D11 -3.12645 -0.00000 0.00001 -0.00012 -0.00011 -3.12657 D12 3.13663 -0.00000 0.00043 -0.00035 0.00008 3.13671 D13 0.00613 -0.00001 0.00050 -0.00038 0.00012 0.00626 D14 -1.60863 -0.00001 -0.00106 -0.00065 -0.00172 -1.61035 D15 2.52235 -0.00001 -0.00114 -0.00076 -0.00190 2.52044 D16 0.49391 -0.00001 -0.00114 -0.00076 -0.00190 0.49201 D17 1.54291 -0.00001 -0.00161 -0.00037 -0.00198 1.54094 D18 -0.60929 -0.00001 -0.00168 -0.00048 -0.00216 -0.61145 D19 -2.63773 -0.00001 -0.00168 -0.00048 -0.00216 -2.63989 D20 0.00299 -0.00000 -0.00002 -0.00008 -0.00010 0.00290 D21 3.13742 -0.00000 -0.00006 -0.00003 -0.00009 3.13733 D22 -0.00068 -0.00000 -0.00001 0.00002 0.00001 -0.00067 D23 -3.13497 0.00000 0.00002 -0.00002 0.00000 -3.13497 D24 -0.00205 0.00000 0.00004 0.00004 0.00009 -0.00197 D25 3.12801 0.00000 -0.00003 0.00008 0.00005 3.12806 D26 -0.00417 -0.00000 0.00013 -0.00006 0.00006 -0.00411 D27 -3.12093 -0.00000 0.00018 -0.00011 0.00007 -3.12086 D28 0.00903 -0.00000 -0.00007 -0.00005 -0.00013 0.00891 D29 3.13698 0.00000 0.00016 -0.00005 0.00010 3.13708 D30 0.96028 -0.00000 -0.00057 -0.00010 -0.00067 0.95961 D31 3.06661 0.00000 -0.00055 -0.00013 -0.00068 3.06594 D32 -1.09218 0.00000 -0.00057 0.00000 -0.00057 -1.09275 D33 3.09177 -0.00000 -0.00050 -0.00000 -0.00051 3.09127 D34 -1.08508 0.00000 -0.00048 -0.00003 -0.00051 -1.08560 D35 1.03931 0.00000 -0.00050 0.00010 -0.00041 1.03890 D36 -1.11297 -0.00000 -0.00040 -0.00001 -0.00041 -1.11338 D37 0.99337 0.00000 -0.00038 -0.00004 -0.00042 0.99294 D38 3.11775 0.00000 -0.00040 0.00009 -0.00031 3.11744 D39 -1.09317 0.00001 -0.00012 0.00005 -0.00008 -1.09325 D40 1.05412 -0.00001 -0.00011 -0.00004 -0.00015 1.05397 D41 3.10833 0.00000 -0.00016 0.00007 -0.00010 3.10823 D42 3.08977 0.00001 -0.00007 0.00011 0.00004 3.08981 D43 -1.04612 -0.00000 -0.00006 0.00003 -0.00003 -1.04616 D44 1.00809 0.00001 -0.00011 0.00013 0.00002 1.00810 D45 0.97039 -0.00000 -0.00009 -0.00009 -0.00018 0.97021 D46 3.11768 -0.00001 -0.00008 -0.00017 -0.00025 3.11743 D47 -1.11130 -0.00000 -0.00013 -0.00007 -0.00020 -1.11150 D48 -0.01700 0.00000 -0.00016 0.00040 0.00024 -0.01675 D49 3.13440 0.00000 -0.00023 0.00036 0.00013 3.13453 D50 2.06412 -0.00000 -0.00018 0.00031 0.00012 2.06425 D51 -1.06767 -0.00000 -0.00026 0.00027 0.00001 -1.06766 D52 -2.11470 0.00000 -0.00023 0.00048 0.00025 -2.11445 D53 1.03670 0.00000 -0.00031 0.00044 0.00014 1.03683 D54 1.03431 0.00001 -0.00027 0.00005 -0.00022 1.03409 D55 3.12657 0.00000 -0.00030 0.00002 -0.00028 3.12629 D56 -1.07357 0.00001 -0.00018 0.00009 -0.00009 -1.07365 D57 -1.12489 -0.00001 -0.00043 0.00005 -0.00038 -1.12526 D58 0.96737 -0.00001 -0.00045 0.00002 -0.00043 0.96694 D59 3.05042 -0.00000 -0.00034 0.00009 -0.00024 3.05018 D60 3.10809 -0.00000 -0.00035 0.00001 -0.00034 3.10775 D61 -1.08284 -0.00001 -0.00037 -0.00002 -0.00039 -1.08323 D62 1.00021 0.00000 -0.00026 0.00005 -0.00020 1.00001 D63 2.32431 -0.00000 0.00102 -0.00079 0.00024 2.32455 D64 -0.84428 -0.00000 0.00097 -0.00074 0.00023 -0.84404 D65 -1.78467 -0.00000 0.00115 -0.00081 0.00034 -1.78432 D66 1.32993 -0.00000 0.00109 -0.00076 0.00034 1.33027 D67 0.27202 -0.00000 0.00114 -0.00082 0.00032 0.27233 D68 -2.89657 -0.00000 0.00108 -0.00077 0.00031 -2.89626 D69 -0.00964 0.00000 -0.00001 0.00015 0.00014 -0.00951 D70 -3.13652 0.00000 -0.00026 0.00015 -0.00011 -3.13663 D71 3.11575 -0.00000 0.00019 -0.00001 0.00017 3.11592 D72 -0.01113 -0.00000 -0.00006 -0.00001 -0.00007 -0.01120 D73 2.94073 0.00000 0.00166 0.00025 0.00191 2.94264 D74 -0.20418 0.00000 0.00171 0.00028 0.00199 -0.20219 D75 -0.21637 0.00000 0.00192 0.00025 0.00217 -0.21420 D76 2.92191 0.00001 0.00197 0.00028 0.00225 2.92416 D77 3.13183 0.00000 0.00020 -0.00002 0.00018 3.13201 D78 -0.02127 0.00000 0.00020 0.00002 0.00022 -0.02105 D79 -0.00650 -0.00000 0.00015 -0.00004 0.00011 -0.00640 D80 3.12358 -0.00000 0.00015 -0.00001 0.00014 3.12373 D81 -3.13338 -0.00000 -0.00019 0.00001 -0.00018 -3.13356 D82 0.00095 -0.00000 -0.00017 0.00000 -0.00017 0.00078 D83 0.00499 -0.00000 -0.00014 0.00003 -0.00011 0.00489 D84 3.13932 -0.00000 -0.00012 0.00003 -0.00009 3.13922 D85 0.00392 0.00000 -0.00007 0.00003 -0.00004 0.00388 D86 3.13904 0.00000 -0.00002 0.00003 0.00001 3.13905 D87 -3.12636 0.00000 -0.00007 -0.00001 -0.00008 -3.12644 D88 0.00877 0.00000 -0.00003 -0.00001 -0.00003 0.00873 D89 3.14015 0.00000 0.00003 -0.00003 0.00000 3.14015 D90 0.00028 0.00000 -0.00002 -0.00000 -0.00003 0.00025 D91 0.00502 0.00000 -0.00002 -0.00003 -0.00005 0.00497 D92 -3.13485 0.00000 -0.00007 -0.00001 -0.00007 -3.13493 D93 3.14155 -0.00000 -0.00002 0.00002 -0.00000 3.14155 D94 0.00228 -0.00000 -0.00004 -0.00001 -0.00005 0.00223 D95 -0.00176 -0.00000 0.00003 -0.00000 0.00002 -0.00174 D96 -3.14104 -0.00000 0.00001 -0.00003 -0.00002 -3.14107 D97 -0.00093 0.00000 0.00005 -0.00001 0.00004 -0.00089 D98 -3.13525 0.00000 0.00003 -0.00000 0.00003 -3.13522 D99 3.13835 0.00000 0.00008 0.00002 0.00009 3.13844 D100 0.00403 0.00000 0.00005 0.00002 0.00008 0.00410 D101 -3.13314 -0.00000 -0.00006 -0.00003 -0.00009 -3.13323 D102 0.01116 -0.00000 -0.00012 -0.00008 -0.00020 0.01095 D103 -0.00071 0.00000 0.00001 0.00001 0.00001 -0.00070 D104 -3.13961 -0.00000 -0.00005 -0.00004 -0.00010 -3.13970 D105 -0.00650 0.00000 0.00003 0.00009 0.00012 -0.00638 D106 3.13452 0.00000 0.00006 0.00003 0.00009 3.13461 D107 -3.13864 0.00000 -0.00004 0.00005 0.00001 -3.13863 D108 0.00237 -0.00000 -0.00001 -0.00000 -0.00001 0.00236 D109 3.14063 -0.00000 0.00000 -0.00002 -0.00002 3.14060 D110 -0.00119 0.00000 0.00001 0.00001 0.00002 -0.00117 D111 -0.00368 0.00000 0.00006 0.00003 0.00009 -0.00359 D112 3.13769 0.00000 0.00007 0.00006 0.00013 3.13782 D113 -3.14033 -0.00000 -0.00001 0.00000 -0.00001 -3.14034 D114 0.00110 0.00000 0.00001 0.00003 0.00004 0.00114 D115 0.00149 -0.00000 -0.00002 -0.00003 -0.00005 0.00144 D116 -3.14027 -0.00000 0.00000 -0.00000 0.00000 -3.14027 D117 0.00013 0.00000 0.00001 0.00003 0.00004 0.00017 D118 -3.14101 0.00000 0.00005 0.00002 0.00007 -3.14094 D119 -3.14130 -0.00000 -0.00001 0.00001 -0.00000 -3.14130 D120 0.00075 0.00000 0.00003 -0.00001 0.00002 0.00077 D121 3.13892 -0.00000 0.00003 -0.00007 -0.00004 3.13888 D122 -0.00211 -0.00000 0.00000 -0.00002 -0.00002 -0.00213 D123 -0.00312 -0.00000 -0.00001 -0.00006 -0.00006 -0.00318 D124 3.13904 -0.00000 -0.00004 -0.00000 -0.00004 3.13900 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.009307 0.001800 NO RMS Displacement 0.001673 0.001200 NO Predicted change in Energy=-1.639361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935680 8.077263 6.765445 2 9 0 -1.990308 10.803741 2.726171 3 9 0 2.428943 9.270777 -0.052867 4 8 0 1.111279 8.451513 4.495163 5 7 0 1.110035 11.300937 5.051380 6 7 0 2.130515 11.111960 5.931227 7 7 0 2.619156 12.802613 4.513641 8 7 0 -0.482257 7.376136 6.522395 9 7 0 3.725023 4.030426 11.956504 10 6 0 3.007362 12.031331 5.566959 11 6 0 1.423447 12.314921 4.219425 12 6 0 -0.093748 10.481966 5.100316 13 6 0 -0.038039 9.219913 4.181368 14 6 0 -1.342838 8.366901 4.408709 15 6 0 -1.405705 7.134215 3.483742 16 6 0 -1.453251 7.926150 5.849558 17 6 0 -2.152915 7.345363 8.116244 18 6 0 -0.850105 7.042015 7.814721 19 6 0 2.954456 4.539926 11.260085 20 6 0 0.129116 6.404262 8.711973 21 6 0 -0.124666 6.267082 10.087272 22 6 0 0.794805 5.656361 10.924915 23 6 0 2.002651 5.168642 10.400572 24 6 0 2.271003 5.303329 9.030498 25 6 0 1.342181 5.914992 8.201131 26 6 0 0.089520 9.637004 2.711891 27 6 0 1.211737 9.262622 1.965473 28 6 0 1.321959 9.652779 0.642077 29 6 0 0.360883 10.410732 -0.003984 30 6 0 -0.762132 10.791782 0.725455 31 6 0 -0.871635 10.403154 2.049783 32 1 0 3.950022 12.153287 6.078833 33 1 0 0.765272 12.664259 3.439577 34 1 0 0.926141 7.980628 5.330124 35 1 0 -2.198322 9.006724 4.188820 36 1 0 -2.695770 7.173433 9.031584 37 1 0 -1.043117 6.648617 10.514850 38 1 0 0.586281 5.560049 11.982902 39 1 0 3.200980 4.928175 8.622033 40 1 0 1.552171 6.010618 7.144547 41 1 0 1.987804 8.667738 2.424565 42 1 0 0.483941 10.694469 -1.040984 43 1 0 -1.549152 11.384356 0.276957 44 1 0 -0.944495 11.108359 4.835942 45 1 0 -0.208868 10.168289 6.136163 46 1 0 -0.547212 6.480934 3.646179 47 1 0 -2.315279 6.565007 3.684897 48 1 0 -1.420546 7.437260 2.435728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964186 0.000000 3 F 8.757456 5.440846 0.000000 4 O 4.655332 4.275763 4.805414 0.000000 5 N 5.449578 3.907163 5.649284 2.903205 0.000000 6 N 5.964197 5.229585 6.268045 3.190470 1.360596 7 N 7.632545 5.332700 5.776075 4.605008 2.195823 8 N 2.563188 5.332355 7.436318 2.793826 4.483675 9 N 9.364237 12.796165 13.166856 9.058106 10.362395 10 C 7.238147 5.878244 6.287898 4.190343 2.097414 11 C 6.591051 4.020844 5.341377 3.885794 1.348532 12 C 4.078214 3.055658 5.863978 2.437425 1.456778 13 C 4.047150 2.904731 4.900748 1.417687 2.530940 14 C 2.859237 3.031228 5.911767 2.457096 3.877909 15 C 3.741622 3.792241 5.637112 3.015536 5.113513 16 C 1.749080 4.280713 7.191528 2.947407 4.312390 17 C 1.724255 6.406224 9.562166 4.999076 5.973843 18 C 2.553887 6.429928 8.810135 4.105262 5.442115 19 C 8.210252 11.683910 12.273548 8.028822 9.362755 20 C 3.997609 7.725102 9.504133 4.789298 6.191896 21 C 4.713077 8.845773 10.879592 6.129518 7.226645 22 C 6.089209 10.073320 11.672450 7.018172 8.152240 23 C 6.786849 10.324460 11.237598 6.815104 8.186309 24 C 6.319393 9.389241 9.913280 5.641391 7.290578 25 C 5.003668 8.061050 8.976125 4.496827 6.243655 26 C 5.293007 2.384777 3.640180 2.372644 3.046857 27 C 6.453361 3.634116 2.356980 2.658443 3.699716 28 C 7.622688 4.079126 1.361722 4.041496 4.712037 29 C 7.882739 3.624403 2.361940 4.964268 5.187523 30 C 6.969534 2.347642 3.619696 4.816349 4.741084 31 C 5.648674 1.367260 4.073969 3.704150 3.707103 32 H 8.031083 6.953354 6.944082 4.926418 3.138102 33 H 6.767494 3.400543 5.145939 4.356743 2.139023 34 H 4.121061 4.822469 5.735807 0.976304 3.337060 35 H 2.836651 2.326345 6.282771 3.369802 4.117360 36 H 2.451500 7.309928 10.639022 6.058567 6.882039 37 H 4.436311 8.878386 11.428367 6.642928 7.491972 38 H 6.779559 10.946332 12.728890 8.043782 9.015437 39 H 7.142987 9.809838 9.731809 5.814793 7.598270 40 H 4.955355 7.419248 7.949851 3.629269 5.706515 41 H 6.590341 4.525356 2.587649 2.258855 3.821567 42 H 8.915375 4.508359 2.605054 6.006107 6.154405 43 H 7.413487 2.555461 4.516774 5.785561 5.465652 44 H 4.107961 2.374373 6.217495 3.376562 2.074752 45 H 3.493407 3.899407 6.787317 2.717166 2.049183 46 H 4.240620 4.649258 5.506693 2.711927 5.287106 47 H 3.487347 4.357938 6.618135 3.994589 6.002423 48 H 4.631596 3.426687 4.936949 3.417619 5.307870 6 7 8 9 10 6 N 0.000000 7 N 2.259784 0.000000 8 N 4.597004 6.565097 0.000000 9 N 9.433692 11.557266 7.643594 0.000000 10 C 1.321663 1.362005 5.895858 10.264297 0.000000 11 C 2.208467 1.324435 5.772952 11.566871 2.098824 12 C 2.456553 3.617933 3.437939 10.159364 3.497881 13 C 3.368156 4.472899 3.012848 10.076912 4.370172 14 C 4.681623 5.948440 2.487947 10.072608 5.804638 15 C 5.858114 7.027869 3.185074 10.380057 6.913516 16 C 4.795773 6.492231 1.303093 8.904267 6.068726 17 C 6.108137 8.095244 2.309199 7.764442 7.421968 18 C 5.384803 7.491153 1.384577 6.867010 6.695204 19 C 8.501014 10.672344 6.503906 1.156876 9.409337 20 C 5.822420 8.047682 2.472361 5.393758 7.059697 21 C 6.769890 9.017044 3.750497 4.828743 7.966768 22 C 7.515624 9.772492 4.895988 3.506282 8.616458 23 C 7.437367 9.659893 5.107647 2.585155 8.453978 24 C 6.585243 8.761419 4.262342 3.506560 7.602916 25 C 5.725593 7.916284 2.877789 4.830357 6.864495 26 C 4.087210 4.434686 4.467481 11.406729 4.732654 27 C 4.471175 4.583179 5.214785 11.554790 4.884744 28 C 5.545996 5.156857 6.558692 12.860864 5.722984 29 C 6.232980 5.588365 7.246604 13.967069 6.376958 30 C 5.964058 5.461402 6.734202 13.855935 6.259851 31 C 4.957915 4.900370 5.414675 12.644526 5.483439 32 H 2.101607 2.154682 6.531693 10.028884 1.079581 33 H 3.237567 2.147008 6.246946 12.483639 3.154888 34 H 3.408384 5.175372 1.941779 8.206507 4.560237 35 H 5.119261 6.141855 3.324044 10.962959 6.176299 36 H 6.958250 8.963699 3.352127 7.724003 8.254000 37 H 7.141637 9.343362 4.096772 5.627473 8.358326 38 H 8.356503 10.600809 5.852955 3.491725 9.428862 39 H 6.828289 8.900796 4.895634 3.492746 7.734713 40 H 5.275446 7.361475 2.527966 5.638916 6.391819 41 H 4.276829 4.675471 4.955971 10.741529 4.714647 42 H 7.176157 6.313262 8.315622 14.961576 7.198594 43 H 6.751660 6.110298 7.497305 14.775284 7.011742 44 H 3.264254 3.959038 4.121562 11.072666 4.123523 45 H 2.530855 4.191653 2.831967 9.328731 3.760193 46 H 5.817051 7.123342 3.013009 9.660149 6.865224 47 H 6.744321 7.996449 3.474089 10.551248 7.858331 48 H 6.191282 7.030216 4.193443 11.345861 7.107494 11 12 13 14 15 11 C 0.000000 12 C 2.537237 0.000000 13 C 3.422932 1.562161 0.000000 14 C 4.824419 2.551871 1.575377 0.000000 15 C 5.948533 3.942332 2.589852 1.542411 0.000000 16 C 5.494910 2.990285 2.541556 1.510794 2.495298 17 C 7.257553 4.813966 4.844574 3.930087 4.697125 18 C 6.774860 4.446721 4.313229 3.687685 4.367445 19 C 10.600256 9.085270 8.998086 8.947280 9.285088 20 C 7.536191 5.451734 5.336874 4.953451 5.497537 21 C 8.567651 6.529620 6.603516 6.175699 6.782301 22 C 9.470755 7.615900 7.672546 7.374109 7.899200 23 C 9.466327 7.792240 7.697773 7.571233 7.957569 24 C 8.545596 6.917851 6.647208 6.618629 6.901945 25 C 7.537883 5.703875 5.383865 5.253917 5.593849 26 C 3.350113 2.540103 1.532840 2.558125 3.015859 27 C 3.800217 3.608092 2.544396 3.646583 3.699494 28 C 4.460349 4.750544 3.816221 4.789796 4.675294 29 C 4.753121 5.125002 4.369709 5.152841 5.101042 30 C 4.393692 4.436455 3.865024 4.447879 4.626027 31 C 3.691828 3.149139 2.576547 3.151649 3.609353 32 H 3.141195 4.483624 5.301857 6.718660 7.785204 33 H 1.078607 2.873739 3.613735 4.883711 5.941084 34 H 4.501895 2.711028 1.945536 2.479208 3.092418 35 H 4.905335 2.726976 2.170790 1.090678 2.152130 36 H 8.158414 5.759494 5.897136 4.962435 5.695995 37 H 8.821752 6.701719 6.909033 6.350377 7.057178 38 H 10.324762 8.488680 8.639926 8.304716 8.870273 39 H 8.781036 7.355427 6.973504 7.086833 7.245012 40 H 6.951054 5.184678 4.648524 4.627954 4.838698 41 H 4.103896 3.844987 2.737754 3.888510 3.871622 42 H 5.583944 6.172070 5.451581 6.201117 6.059646 43 H 5.024475 5.118330 4.713035 5.120447 5.326137 44 H 2.728193 1.089052 2.194620 2.802998 4.223148 45 H 3.308529 1.088405 2.179410 2.741347 4.203971 46 H 6.184457 4.281168 2.836846 2.184341 1.090951 47 H 6.879338 4.720294 3.532822 2.171720 1.091689 48 H 5.921271 4.258011 2.852444 2.182413 1.091049 16 17 18 19 20 16 C 0.000000 17 C 2.442275 0.000000 18 C 2.237709 1.371222 0.000000 19 C 7.756816 6.621137 5.710138 0.000000 20 C 3.607416 2.539336 1.473318 4.236882 0.000000 21 C 4.740872 3.026787 2.508241 3.720154 1.405230 22 C 5.997078 4.407994 3.781412 2.454152 2.428911 23 C 6.344984 5.217757 4.281865 1.428279 2.808604 24 C 5.555865 4.957501 3.773919 2.453762 2.429237 25 C 4.170022 3.777415 2.495118 3.721215 1.404234 26 C 3.892572 6.283881 5.801356 10.356625 6.815657 27 C 4.896369 7.268339 6.587563 10.570276 7.406589 28 C 6.148243 8.559328 7.936042 11.897411 8.780602 29 C 6.612729 9.036248 8.599237 12.964267 9.595490 30 C 5.911508 8.272596 8.020360 12.801451 9.155825 31 C 4.572977 6.913300 6.673247 11.569186 7.834374 32 H 6.864153 8.031999 7.223546 9.262817 7.388101 33 H 5.760168 7.660136 7.304858 11.487282 8.209167 34 H 2.436038 4.200787 3.195194 7.149611 3.815375 35 H 2.116796 4.264604 4.338770 9.823757 5.713904 36 H 3.497960 1.078007 2.214612 6.620168 2.945124 37 H 4.854405 2.733206 2.735455 4.580671 2.164302 38 H 6.883025 5.063752 4.651147 2.677942 3.408910 39 H 6.191634 5.895999 4.640190 2.677841 3.409292 40 H 3.791941 4.056280 2.698860 4.589879 2.153339 41 H 4.911353 7.161665 6.304799 9.799983 6.936105 42 H 7.674365 10.100710 9.671794 13.974911 10.660767 43 H 6.559136 8.839254 8.727111 13.702474 9.938180 44 H 3.378269 5.136224 5.041546 9.980769 6.189086 45 H 2.580275 3.958403 3.605874 8.242552 4.573503 46 H 2.786474 4.827733 4.217024 8.602369 5.111318 47 H 2.698437 4.502462 4.407916 9.447462 5.592174 48 H 3.448814 5.728270 5.423577 10.266667 6.546739 21 22 23 24 25 21 C 0.000000 22 C 1.385659 0.000000 23 C 2.414581 1.404171 0.000000 24 C 2.790129 2.427469 1.402589 0.000000 25 C 2.415189 2.790252 2.414705 1.387333 0.000000 26 C 8.111627 9.154054 9.096271 7.966455 6.749391 27 C 8.759158 9.666982 9.409416 8.167780 7.078635 28 C 10.137425 11.044727 10.760996 9.496526 8.432719 29 C 10.919663 11.926154 11.765615 10.552535 9.407366 30 C 10.417432 11.524998 11.526995 10.406573 9.170438 31 C 9.070077 10.201815 10.266319 9.198629 7.929921 32 H 8.204759 8.697698 8.441264 7.645479 7.086699 33 H 9.268642 10.253867 10.303923 9.365304 8.279965 34 H 5.164388 6.059798 5.897083 4.761235 3.561267 35 H 6.826231 8.096834 8.424067 7.558562 6.180017 36 H 2.923444 4.250920 5.288522 5.307177 4.310264 37 H 1.082564 2.128541 3.388228 3.872531 3.403109 38 H 2.144470 1.082634 2.159414 3.408942 3.872875 39 H 3.872921 3.409281 2.158013 1.082793 2.146183 40 H 3.396643 3.871728 3.393163 2.138642 1.081485 41 H 8.303178 9.096570 8.709798 7.418747 6.431419 42 H 11.992091 12.986990 12.796501 11.562558 10.440147 43 H 11.156072 12.315968 12.399112 11.322410 10.053172 44 H 7.189336 8.356138 8.656270 7.850612 6.597306 45 H 5.553177 6.655599 6.933431 6.180192 4.975980 46 H 6.458480 7.447209 7.337965 6.190314 4.963636 47 H 6.773327 7.931969 8.105224 7.155507 5.847727 48 H 7.848232 8.952411 8.961230 7.853165 6.571897 26 27 28 29 30 26 C 0.000000 27 C 1.398811 0.000000 28 C 2.409001 1.384106 0.000000 29 C 2.836947 2.433284 1.384036 0.000000 30 C 2.450459 2.787854 2.376492 1.392279 0.000000 31 C 1.396134 2.376627 2.712296 2.395227 1.384510 32 H 5.707140 5.724847 6.535867 7.274550 7.260630 33 H 3.185976 3.734093 4.147881 4.135218 3.633951 34 H 3.209152 3.611917 4.993049 5.888771 5.652948 35 H 2.795137 4.078879 5.038765 5.108852 4.152586 36 H 7.332499 8.340458 9.626688 10.072970 9.264081 37 H 8.432051 9.220045 10.587266 11.259244 10.633768 38 H 10.140018 10.698089 12.079154 12.933111 12.486767 39 H 8.172149 8.188669 9.462150 10.608145 10.603965 40 H 5.910877 6.124886 7.456571 8.478306 8.331883 41 H 2.150701 1.080247 2.142643 3.403344 3.867904 42 H 3.918912 3.408615 2.149439 1.082136 2.163902 43 H 3.415756 3.869800 3.372677 2.162199 1.082449 44 H 2.783104 4.036790 4.984379 5.061183 4.126691 45 H 3.478066 4.498112 5.726619 6.171289 5.474542 46 H 3.352477 3.695465 4.751740 5.439820 5.211548 47 H 4.020816 4.761657 5.658850 5.963160 5.388523 48 H 2.682432 3.237592 3.955635 4.238776 3.822481 31 32 33 34 35 31 C 0.000000 32 H 6.522621 0.000000 33 H 3.118267 4.167661 0.000000 34 H 4.456597 5.207255 5.053360 0.000000 35 H 2.878471 7.160666 4.766741 3.481051 0.000000 36 H 7.905954 8.813866 8.567294 5.241241 5.201998 37 H 9.261928 8.655118 9.461379 5.703825 6.849366 38 H 11.146660 9.468028 11.112616 7.087607 8.965562 39 H 9.473967 7.696179 9.624839 5.032795 8.089524 40 H 7.150233 6.679657 7.656171 2.750452 5.637302 41 H 3.365786 5.417843 4.300816 3.168836 4.555344 42 H 3.387520 8.051935 4.902515 6.939127 6.115052 43 H 2.136516 8.030811 4.122727 6.576240 4.623551 44 H 2.874945 5.156835 2.700734 3.677797 2.531348 45 H 4.146436 4.608673 3.801367 2.593030 3.016506 46 H 4.247063 7.636656 6.324462 2.693607 3.065981 47 H 4.414643 8.730051 6.837459 3.900969 2.495916 48 H 3.040853 8.022227 5.753872 3.765596 2.478201 36 37 38 39 40 36 H 0.000000 37 H 2.281834 0.000000 38 H 4.699483 2.448489 0.000000 39 H 6.323019 4.955304 4.304806 0.000000 40 H 4.791456 4.301338 4.954355 2.464389 0.000000 41 H 8.235382 8.872206 10.148094 7.339260 5.433995 42 H 11.133952 12.338481 13.999798 11.576111 9.491180 43 H 9.782132 11.291489 13.248085 11.570925 9.255218 44 H 6.012821 7.221427 9.176386 8.349498 6.127803 45 H 4.851526 5.679521 7.486821 6.727957 4.626481 46 H 5.839387 6.888590 8.463674 6.420212 4.106968 47 H 5.394629 6.947924 8.847931 7.581797 5.218592 48 H 6.723178 8.126292 9.934778 8.119383 5.748507 41 42 43 44 45 41 H 0.000000 42 H 4.287105 0.000000 43 H 4.949979 2.519203 0.000000 44 H 4.513286 6.062177 4.607182 0.000000 45 H 4.566507 7.229681 6.132331 1.765065 0.000000 46 H 3.563813 6.386443 6.033166 4.794417 4.462184 47 H 4.952418 6.871829 5.952069 4.883236 4.840384 48 H 3.623680 5.130693 4.500711 4.411873 4.756039 46 47 48 46 H 0.000000 47 H 1.770488 0.000000 48 H 1.772700 1.766860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256849 0.0705663 0.0648307 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 3100.7275410772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.001582 -0.000277 0.000544 Rot= 1.000000 0.000015 -0.000028 0.000030 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= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3284 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2836 394. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694207 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000023354 0.000002516 -0.000008860 2 9 -0.000001617 0.000001509 0.000004748 3 9 -0.000004874 0.000000365 0.000001258 4 8 -0.000001892 0.000005630 0.000026291 5 7 -0.000003858 -0.000025730 -0.000018452 6 7 -0.000017643 0.000008590 0.000009531 7 7 0.000001796 -0.000018147 0.000018059 8 7 0.000025968 -0.000025510 0.000004578 9 7 0.000002897 -0.000005876 -0.000003562 10 6 0.000027512 0.000020321 -0.000017575 11 6 -0.000008057 0.000008718 -0.000000687 12 6 0.000010232 0.000022593 0.000001833 13 6 -0.000005496 -0.000011190 0.000010821 14 6 0.000017767 0.000007838 -0.000003896 15 6 -0.000000045 -0.000003823 -0.000003412 16 6 -0.000067674 0.000022550 0.000012238 17 6 0.000002483 -0.000005271 0.000016662 18 6 -0.000004488 0.000012284 -0.000015608 19 6 -0.000008168 0.000003947 -0.000000214 20 6 0.000001544 -0.000000676 0.000000753 21 6 0.000002745 -0.000003044 0.000009950 22 6 -0.000011054 0.000003619 0.000003341 23 6 0.000010938 -0.000006222 -0.000009926 24 6 -0.000000401 -0.000002429 -0.000000562 25 6 0.000004272 -0.000002230 -0.000004875 26 6 0.000010387 -0.000001608 -0.000014398 27 6 -0.000005542 -0.000002214 0.000008637 28 6 -0.000001522 0.000005923 -0.000017370 29 6 0.000001917 -0.000002660 0.000005972 30 6 -0.000006074 0.000001968 0.000008899 31 6 0.000000021 0.000007572 -0.000012090 32 1 0.000002150 -0.000006314 0.000002711 33 1 0.000004246 -0.000004050 -0.000002019 34 1 0.000004477 -0.000001565 -0.000015164 35 1 -0.000003813 -0.000008295 -0.000000369 36 1 -0.000001720 0.000000855 -0.000000425 37 1 0.000001153 -0.000000190 0.000000020 38 1 -0.000000239 -0.000001037 -0.000000195 39 1 0.000000431 -0.000002401 -0.000003512 40 1 -0.000000322 -0.000000143 -0.000001069 41 1 -0.000003321 0.000001262 0.000000830 42 1 0.000000749 0.000000218 -0.000000702 43 1 -0.000000333 0.000001790 0.000001390 44 1 -0.000000645 -0.000002720 0.000009687 45 1 0.000005179 -0.000005929 -0.000004547 46 1 -0.000003136 0.000001840 -0.000000583 47 1 0.000000116 0.000005460 0.000002321 48 1 -0.000000400 0.000001906 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067674 RMS 0.000010659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026562 RMS 0.000005156 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= -1.78D-07 DEPred=-1.64D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.84D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00129 0.00206 0.00233 0.00367 0.00618 Eigenvalues --- 0.00785 0.00850 0.01246 0.01516 0.01590 Eigenvalues --- 0.01762 0.01839 0.01919 0.02041 0.02055 Eigenvalues --- 0.02113 0.02123 0.02146 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02194 0.02201 0.02228 Eigenvalues --- 0.02236 0.02238 0.02260 0.02274 0.02285 Eigenvalues --- 0.02352 0.02416 0.02480 0.02511 0.02716 Eigenvalues --- 0.03648 0.04338 0.04458 0.04876 0.05075 Eigenvalues --- 0.05394 0.05471 0.05593 0.05848 0.06017 Eigenvalues --- 0.06898 0.08063 0.08572 0.09743 0.12833 Eigenvalues --- 0.15460 0.15734 0.15938 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16124 0.16175 0.16940 0.17538 Eigenvalues --- 0.18161 0.19317 0.20526 0.21981 0.22056 Eigenvalues --- 0.22378 0.22849 0.22949 0.23525 0.23710 Eigenvalues --- 0.24217 0.24343 0.24693 0.24918 0.24977 Eigenvalues --- 0.25027 0.25196 0.25242 0.25709 0.26211 Eigenvalues --- 0.27101 0.27330 0.28236 0.28595 0.29335 Eigenvalues --- 0.30217 0.32112 0.34027 0.34581 0.34716 Eigenvalues --- 0.34771 0.34832 0.35069 0.35233 0.35504 Eigenvalues --- 0.35633 0.35650 0.35666 0.35688 0.35763 Eigenvalues --- 0.35793 0.35951 0.36152 0.36245 0.36729 Eigenvalues --- 0.37159 0.37709 0.41276 0.41462 0.42144 Eigenvalues --- 0.42285 0.42833 0.43832 0.45189 0.45868 Eigenvalues --- 0.46319 0.46405 0.46667 0.46948 0.47213 Eigenvalues --- 0.47677 0.48252 0.48827 0.49370 0.50732 Eigenvalues --- 0.51364 0.51915 0.53090 0.54264 0.59387 Eigenvalues --- 0.63823 0.65134 1.31502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.03659496D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.87491 -0.79833 -0.37576 0.22278 0.25592 RFO-DIIS coefs: -0.17952 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00090621 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30528 -0.00002 -0.00016 0.00002 -0.00013 3.30515 R2 3.25837 0.00001 0.00002 -0.00000 0.00002 3.25839 R3 2.58375 0.00000 -0.00003 0.00002 -0.00001 2.58374 R4 2.57328 -0.00000 0.00017 -0.00011 0.00006 2.57334 R5 2.67904 0.00000 0.00004 -0.00000 0.00004 2.67908 R6 1.84495 -0.00001 -0.00000 -0.00002 -0.00002 1.84493 R7 2.57115 0.00000 0.00004 -0.00003 0.00001 2.57117 R8 2.54836 0.00000 -0.00007 0.00005 -0.00002 2.54833 R9 2.75291 -0.00001 -0.00003 -0.00001 -0.00004 2.75288 R10 2.49758 0.00001 0.00006 -0.00001 0.00004 2.49763 R11 2.57382 -0.00002 -0.00010 0.00003 -0.00007 2.57374 R12 2.50282 0.00001 0.00008 -0.00004 0.00003 2.50285 R13 2.46249 0.00002 0.00005 -0.00000 0.00004 2.46253 R14 2.61647 -0.00001 0.00002 -0.00003 -0.00001 2.61646 R15 2.18618 0.00000 -0.00003 0.00002 -0.00001 2.18617 R16 2.04011 0.00000 0.00001 -0.00001 0.00001 2.04012 R17 2.03827 -0.00000 0.00000 -0.00000 -0.00000 2.03827 R18 2.95206 0.00000 -0.00001 -0.00000 -0.00001 2.95205 R19 2.05801 -0.00000 0.00002 -0.00001 0.00001 2.05801 R20 2.05679 -0.00000 0.00001 -0.00001 -0.00000 2.05679 R21 2.97703 0.00000 -0.00025 0.00014 -0.00011 2.97692 R22 2.89665 0.00002 0.00004 0.00004 0.00008 2.89673 R23 2.91473 0.00000 0.00005 -0.00002 0.00003 2.91476 R24 2.85499 0.00001 0.00006 -0.00003 0.00003 2.85502 R25 2.06108 -0.00000 0.00003 -0.00002 0.00001 2.06109 R26 2.06160 -0.00000 0.00002 -0.00002 0.00000 2.06160 R27 2.06299 -0.00000 -0.00002 0.00001 -0.00001 2.06298 R28 2.06178 0.00000 0.00000 -0.00000 0.00000 2.06179 R29 2.59123 0.00000 0.00001 0.00000 0.00001 2.59125 R30 2.03714 0.00000 0.00000 -0.00000 -0.00000 2.03713 R31 2.78417 0.00000 -0.00002 0.00002 -0.00000 2.78417 R32 2.69906 -0.00001 0.00003 -0.00002 0.00000 2.69906 R33 2.65550 0.00001 0.00000 0.00001 0.00001 2.65551 R34 2.65362 0.00000 -0.00004 0.00003 -0.00001 2.65361 R35 2.61852 -0.00001 -0.00002 -0.00001 -0.00003 2.61849 R36 2.04575 -0.00000 -0.00000 0.00000 0.00000 2.04575 R37 2.65350 0.00001 -0.00000 0.00002 0.00002 2.65352 R38 2.04588 0.00000 0.00001 -0.00001 0.00001 2.04589 R39 2.65051 0.00000 -0.00002 0.00001 -0.00002 2.65049 R40 2.62168 -0.00000 0.00001 -0.00001 0.00000 2.62168 R41 2.04618 0.00000 0.00001 -0.00000 0.00001 2.04619 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64337 -0.00001 -0.00003 0.00000 -0.00002 2.64334 R44 2.63831 0.00001 0.00008 -0.00003 0.00004 2.63835 R45 2.61558 0.00001 0.00000 0.00002 0.00002 2.61560 R46 2.04137 -0.00000 -0.00002 0.00000 -0.00001 2.04136 R47 2.61545 -0.00001 -0.00009 0.00004 -0.00005 2.61540 R48 2.63103 0.00000 0.00008 -0.00004 0.00004 2.63106 R49 2.04494 0.00000 -0.00002 0.00001 -0.00001 2.04494 R50 2.61634 -0.00001 -0.00005 0.00002 -0.00004 2.61631 R51 2.04553 -0.00000 0.00001 -0.00000 0.00000 2.04553 A1 1.55958 0.00001 0.00004 -0.00002 0.00002 1.55961 A2 1.87233 0.00001 -0.00010 0.00017 0.00006 1.87239 A3 1.90612 -0.00001 -0.00003 0.00001 -0.00001 1.90610 A4 2.11761 -0.00000 0.00003 -0.00007 -0.00004 2.11757 A5 2.25943 0.00001 -0.00001 0.00005 0.00005 2.25948 A6 1.79543 0.00001 0.00005 -0.00002 0.00003 1.79546 A7 1.79323 0.00001 0.00007 -0.00002 0.00005 1.79327 A8 1.96690 -0.00001 -0.00000 -0.00002 -0.00003 1.96687 A9 2.00200 -0.00001 -0.00007 0.00003 -0.00004 2.00196 A10 2.12610 0.00000 -0.00002 -0.00002 -0.00004 2.12606 A11 2.15506 0.00001 0.00009 -0.00002 0.00008 2.15514 A12 1.92799 -0.00000 -0.00002 0.00000 -0.00002 1.92797 A13 2.15048 0.00000 0.00019 -0.00010 0.00009 2.15057 A14 2.20465 0.00000 -0.00017 0.00010 -0.00007 2.20458 A15 1.98772 -0.00001 -0.00003 -0.00000 -0.00003 1.98769 A16 1.89021 0.00001 0.00005 0.00005 0.00010 1.89031 A17 1.85604 0.00000 -0.00005 -0.00001 -0.00006 1.85598 A18 1.92808 0.00000 0.00008 -0.00002 0.00006 1.92814 A19 1.90794 -0.00000 -0.00006 -0.00002 -0.00007 1.90786 A20 1.89038 -0.00000 0.00001 0.00000 0.00001 1.89039 A21 1.91409 -0.00001 -0.00011 -0.00001 -0.00012 1.91397 A22 1.92414 0.00000 0.00007 -0.00001 0.00007 1.92421 A23 1.86733 0.00001 -0.00010 0.00017 0.00007 1.86740 A24 1.89971 0.00001 0.00006 -0.00002 0.00004 1.89975 A25 1.92525 -0.00000 0.00010 -0.00009 0.00001 1.92526 A26 1.93329 -0.00001 -0.00003 -0.00004 -0.00007 1.93321 A27 1.96054 -0.00000 0.00006 -0.00003 0.00002 1.96057 A28 1.93491 0.00001 0.00013 -0.00007 0.00006 1.93497 A29 1.87854 0.00000 -0.00009 0.00009 -0.00000 1.87854 A30 1.91324 -0.00000 -0.00017 0.00010 -0.00006 1.91318 A31 1.89226 -0.00000 0.00002 -0.00004 -0.00003 1.89224 A32 1.88188 -0.00000 0.00005 -0.00004 0.00001 1.88189 A33 1.93607 0.00000 -0.00012 0.00008 -0.00004 1.93603 A34 1.91788 -0.00000 0.00004 -0.00005 -0.00001 1.91787 A35 1.93329 0.00000 0.00008 -0.00005 0.00003 1.93332 A36 1.89229 0.00000 -0.00000 0.00001 0.00001 1.89230 A37 1.89658 -0.00000 -0.00005 0.00003 -0.00002 1.89656 A38 1.88650 0.00000 0.00005 -0.00001 0.00003 1.88653 A39 1.97974 0.00000 0.00001 0.00002 0.00002 1.97976 A40 2.13665 0.00003 0.00018 -0.00001 0.00017 2.13682 A41 2.16653 -0.00003 -0.00019 -0.00001 -0.00019 2.16633 A42 1.93153 -0.00001 -0.00003 -0.00000 -0.00003 1.93149 A43 2.09935 0.00000 -0.00004 0.00000 -0.00004 2.09932 A44 2.25219 0.00001 0.00007 0.00000 0.00007 2.25226 A45 1.98699 0.00001 -0.00001 0.00003 0.00001 1.98700 A46 2.09013 -0.00000 -0.00001 -0.00003 -0.00003 2.09010 A47 2.20598 -0.00000 0.00002 0.00000 0.00002 2.20600 A48 2.11561 0.00000 -0.00001 0.00002 0.00001 2.11562 A49 2.09836 -0.00000 0.00004 -0.00004 -0.00000 2.09836 A50 2.06921 0.00000 -0.00003 0.00002 -0.00001 2.06921 A51 2.11159 -0.00000 0.00002 -0.00002 0.00000 2.11160 A52 2.10061 0.00000 0.00002 0.00000 0.00002 2.10063 A53 2.07093 0.00000 -0.00004 0.00002 -0.00002 2.07091 A54 2.09225 -0.00000 0.00002 -0.00002 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0.00003 -0.00003 0.00000 -0.00639 D80 3.12373 0.00000 0.00006 -0.00001 0.00005 3.12378 D81 -3.13356 0.00000 -0.00005 0.00007 0.00002 -3.13354 D82 0.00078 0.00000 -0.00007 0.00008 0.00002 0.00080 D83 0.00489 0.00000 -0.00004 0.00004 0.00000 0.00489 D84 3.13922 0.00000 -0.00005 0.00006 0.00000 3.13923 D85 0.00388 0.00000 0.00000 -0.00001 -0.00001 0.00387 D86 3.13905 0.00000 0.00002 0.00001 0.00003 3.13908 D87 -3.12644 -0.00000 -0.00003 -0.00003 -0.00006 -3.12650 D88 0.00873 -0.00000 -0.00001 -0.00001 -0.00002 0.00872 D89 3.14015 0.00000 -0.00003 0.00008 0.00005 3.14020 D90 0.00025 0.00000 -0.00003 0.00004 0.00002 0.00027 D91 0.00497 0.00000 -0.00005 0.00005 0.00000 0.00497 D92 -3.13493 -0.00000 -0.00005 0.00002 -0.00003 -3.13495 D93 3.14155 -0.00000 0.00002 -0.00007 -0.00005 3.14151 D94 0.00223 -0.00000 -0.00002 -0.00002 -0.00005 0.00218 D95 -0.00174 -0.00000 0.00002 -0.00003 -0.00001 -0.00175 D96 -3.14107 -0.00000 -0.00002 0.00001 -0.00001 -3.14108 D97 -0.00089 -0.00000 0.00002 -0.00001 0.00001 -0.00088 D98 -3.13522 -0.00000 0.00003 -0.00003 0.00000 -3.13522 D99 3.13844 -0.00000 0.00006 -0.00005 0.00001 3.13844 D100 0.00410 -0.00000 0.00007 -0.00007 0.00000 0.00411 D101 -3.13323 -0.00000 -0.00009 0.00005 -0.00004 -3.13326 D102 0.01095 -0.00000 -0.00017 0.00010 -0.00008 0.01088 D103 -0.00070 -0.00000 -0.00002 0.00002 0.00000 -0.00070 D104 -3.13970 -0.00000 -0.00010 0.00006 -0.00004 -3.13974 D105 -0.00638 0.00000 0.00007 -0.00004 0.00003 -0.00635 D106 3.13461 0.00000 0.00011 -0.00009 0.00003 3.13464 D107 -3.13863 0.00000 -0.00000 -0.00001 -0.00001 -3.13864 D108 0.00236 0.00000 0.00004 -0.00006 -0.00001 0.00235 D109 3.14060 0.00000 -0.00001 0.00001 0.00001 3.14061 D110 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00115 D111 -0.00359 0.00000 0.00007 -0.00003 0.00005 -0.00354 D112 3.13782 0.00000 0.00008 -0.00002 0.00006 3.13788 D113 -3.14034 -0.00000 0.00001 -0.00002 -0.00001 -3.14035 D114 0.00114 -0.00000 0.00002 -0.00001 0.00001 0.00115 D115 0.00144 -0.00000 0.00000 -0.00003 -0.00003 0.00141 D116 -3.14027 -0.00000 0.00001 -0.00002 -0.00000 -3.14027 D117 0.00017 -0.00000 0.00002 -0.00000 0.00001 0.00019 D118 -3.14094 0.00000 0.00003 -0.00000 0.00003 -3.14091 D119 -3.14130 -0.00000 0.00001 -0.00001 -0.00001 -3.14131 D120 0.00077 0.00000 0.00002 -0.00002 0.00001 0.00078 D121 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D122 -0.00213 0.00000 -0.00004 0.00004 0.00001 -0.00212 D123 -0.00318 0.00000 -0.00001 0.00000 -0.00001 -0.00320 D124 3.13900 -0.00000 -0.00006 0.00005 -0.00001 3.13899 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004286 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-4.602057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935157 8.078756 6.766062 2 9 0 -1.990290 10.803613 2.726091 3 9 0 2.428757 9.270208 -0.053015 4 8 0 1.111588 8.452246 4.495665 5 7 0 1.109792 11.301591 5.051113 6 7 0 2.129512 11.113943 5.932135 7 7 0 2.619147 12.802837 4.512869 8 7 0 -0.482243 7.376110 6.522527 9 7 0 3.724637 4.028611 11.955746 10 6 0 3.006631 12.032894 5.567381 11 6 0 1.423686 12.314702 4.218297 12 6 0 -0.093899 10.482525 5.100133 13 6 0 -0.037919 9.220254 4.181509 14 6 0 -1.342525 8.367074 4.408923 15 6 0 -1.405056 7.134086 3.484313 16 6 0 -1.453099 7.926648 5.849875 17 6 0 -2.152535 7.346555 8.116796 18 6 0 -0.849972 7.042406 7.814987 19 6 0 2.954047 4.538410 11.259581 20 6 0 0.129117 6.404188 8.712053 21 6 0 -0.124809 6.266375 10.087270 22 6 0 0.794529 5.655209 10.924711 23 6 0 2.002403 5.167642 10.400265 24 6 0 2.270893 5.302965 9.030290 25 6 0 1.342199 5.915078 8.201110 26 6 0 0.089597 9.636994 2.711885 27 6 0 1.211758 9.262478 1.965475 28 6 0 1.321802 9.652338 0.641964 29 6 0 0.360670 10.410090 -0.004197 30 6 0 -0.762317 10.791265 0.725254 31 6 0 -0.871672 10.402945 2.049665 32 1 0 3.948844 12.155555 6.079917 33 1 0 0.766210 12.663010 3.437402 34 1 0 0.926326 7.981092 5.330435 35 1 0 -2.198112 9.006657 4.188715 36 1 0 -2.695324 7.175094 9.032262 37 1 0 -1.043295 6.647717 10.514948 38 1 0 0.585880 5.558386 11.982630 39 1 0 3.200890 4.927947 8.621737 40 1 0 1.552323 6.011179 7.144596 41 1 0 1.987897 8.667780 2.424671 42 1 0 0.483642 10.693566 -1.041276 43 1 0 -1.549419 11.383682 0.276689 44 1 0 -0.944762 11.108716 4.835641 45 1 0 -0.208955 10.169010 6.136036 46 1 0 -0.546463 6.481022 3.647101 47 1 0 -2.314552 6.564786 3.685533 48 1 0 -1.419767 7.436777 2.436193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963767 0.000000 3 F 8.757336 5.440839 0.000000 4 O 4.655141 4.275741 4.805672 0.000000 5 N 5.448792 3.906945 5.649629 2.902981 0.000000 6 N 5.963108 5.229511 6.269843 3.191277 1.360603 7 N 7.631784 5.332578 5.776072 4.604420 2.195814 8 N 2.563164 5.332439 7.436349 2.794018 4.484310 9 N 9.364259 12.796389 13.166776 9.058111 10.363764 10 C 7.237188 5.878204 6.289295 4.190562 2.097459 11 C 6.590437 4.020609 5.340713 3.884959 1.348519 12 C 4.077520 3.055401 5.864166 2.437338 1.456759 13 C 4.046841 2.904654 4.900834 1.417708 2.530892 14 C 2.859319 3.031212 5.911608 2.457122 3.877842 15 C 3.742123 3.792470 5.636828 3.015605 5.113456 16 C 1.749009 4.280599 7.191528 2.947500 4.312386 17 C 1.724267 6.406034 9.562138 4.998964 5.973567 18 C 2.553872 6.429920 8.810143 4.105273 5.442457 19 C 8.210267 11.684164 12.273576 8.028906 9.364132 20 C 3.997603 7.725191 9.504148 4.789334 6.192638 21 C 4.713088 8.846101 10.879756 6.129662 7.227760 22 C 6.089211 10.073661 11.672591 7.018303 8.153537 23 C 6.786863 10.324666 11.237611 6.815166 8.187522 24 C 6.319391 9.389235 9.913141 5.641346 7.291470 25 C 5.003663 8.060961 8.975973 4.496746 6.244279 26 C 5.292787 2.384771 3.640175 2.372755 3.046912 27 C 6.453196 3.634108 2.357000 2.658640 3.699938 28 C 7.622495 4.079089 1.361752 4.041710 4.712280 29 C 7.882512 3.624410 2.361926 4.964452 5.187689 30 C 6.969239 2.347641 3.619706 4.816485 4.741127 31 C 5.648383 1.367257 4.073965 3.704249 3.707082 32 H 8.029978 6.953359 6.946131 4.926903 3.138137 33 H 6.767236 3.400237 5.143751 4.355427 2.139059 34 H 4.120876 4.822435 5.735909 0.976293 3.337274 35 H 2.836715 2.326265 6.282488 3.369822 4.117363 36 H 2.451487 7.309652 10.638983 6.058416 6.881601 37 H 4.436345 8.878883 11.428668 6.643163 7.493185 38 H 6.779568 10.946807 12.729123 8.043969 9.016919 39 H 7.142983 9.809712 9.731533 5.814666 7.599039 40 H 4.955365 7.418943 7.949529 3.629035 5.706748 41 H 6.590226 4.525329 2.587702 2.259068 3.821810 42 H 8.915152 4.508381 2.605011 6.006292 6.154589 43 H 7.413148 2.555468 4.516787 5.785675 5.465645 44 H 4.107171 2.374114 6.217693 3.376536 2.074807 45 H 3.492602 3.899179 6.787468 2.716971 2.049120 46 H 4.241052 4.649482 5.506574 2.711995 5.286995 47 H 3.488110 4.358133 6.617781 3.994652 6.002355 48 H 4.632095 3.427115 4.936473 3.417654 5.307850 6 7 8 9 10 6 N 0.000000 7 N 2.259740 0.000000 8 N 4.597958 6.565571 0.000000 9 N 9.435583 11.558788 7.643524 0.000000 10 C 1.321687 1.361967 5.896625 10.266220 0.000000 11 C 2.208450 1.324453 5.773364 11.568137 2.098847 12 C 2.456516 3.617921 3.438579 10.160396 3.497893 13 C 3.368754 4.472662 3.013081 10.077140 4.370454 14 C 4.681934 5.948248 2.487854 10.072384 5.804776 15 C 5.858692 7.027580 3.184479 10.378965 6.913789 16 C 4.795906 6.492149 1.303117 8.904229 6.068793 17 C 6.107526 8.094953 2.309209 7.764499 7.421475 18 C 5.385153 7.491418 1.384571 6.867014 6.695528 19 C 8.502892 10.673849 6.503869 1.156870 9.411227 20 C 5.823342 8.048361 2.472330 5.393762 7.060551 21 C 6.770969 9.018236 3.750555 4.828770 7.967939 22 C 7.517031 9.773921 4.896005 3.506336 8.617960 23 C 7.439008 9.661161 5.107607 2.585150 8.455586 24 C 6.586806 8.762218 4.262225 3.506514 7.604275 25 C 5.726806 7.916751 2.877646 4.830327 6.865459 26 C 4.088109 4.434493 4.467616 11.406859 4.733211 27 C 4.472648 4.583023 5.214858 11.554801 4.885745 28 C 5.547485 5.156807 6.558720 12.860854 5.724110 29 C 6.234120 5.588367 7.246631 13.967096 6.377860 30 C 5.964764 5.461387 6.734248 13.856052 6.260416 31 C 4.958447 4.900273 5.414783 12.644707 5.483821 32 H 2.101610 2.154694 6.532498 10.031094 1.079584 33 H 3.237575 2.146988 6.247235 12.484683 3.154892 34 H 3.409465 5.175257 1.941946 8.206546 4.560801 35 H 5.119423 6.141827 3.324089 10.962968 6.176421 36 H 6.957324 8.963259 3.352149 7.724183 8.253236 37 H 7.142552 9.344728 4.096921 5.627503 8.359453 38 H 8.357960 10.602527 5.853010 3.491809 9.430520 39 H 6.829960 8.901411 4.895473 3.492669 7.736091 40 H 5.276496 7.361435 2.527739 5.638855 6.392470 41 H 4.278559 4.675227 4.956049 10.741487 4.715765 42 H 7.177330 6.313314 8.315622 14.961559 7.199558 43 H 6.752138 6.110333 7.497332 14.775422 7.012168 44 H 3.263968 3.959253 4.122118 11.073710 4.123477 45 H 2.530396 4.191645 2.832729 9.329880 3.759978 46 H 5.817746 7.122920 3.012205 9.658685 6.865511 47 H 6.744757 7.996196 3.473347 10.549901 7.858533 48 H 6.191974 7.029937 4.192941 11.344707 7.107857 11 12 13 14 15 11 C 0.000000 12 C 2.537237 0.000000 13 C 3.422462 1.562156 0.000000 14 C 4.824109 2.551856 1.575320 0.000000 15 C 5.948050 3.942341 2.589835 1.542425 0.000000 16 C 5.494812 2.990325 2.541574 1.510809 2.495265 17 C 7.257419 4.813787 4.844465 3.930126 4.697209 18 C 6.775161 4.447078 4.313308 3.687632 4.367066 19 C 10.601528 9.086324 8.998369 8.947106 9.284079 20 C 7.536838 5.452388 5.337037 4.953340 5.496882 21 C 8.568835 6.530575 6.603860 6.175709 6.781666 22 C 9.472099 7.616954 7.672893 7.374055 7.898403 23 C 9.467424 7.793194 7.698020 7.571069 7.956638 24 C 8.546197 6.918542 6.647289 6.618352 6.900976 25 C 7.538211 5.704385 5.383875 5.253638 5.592993 26 C 3.349506 2.540142 1.532882 2.558048 3.015822 27 C 3.799498 3.608232 2.544461 3.646444 3.699275 28 C 4.459677 4.750652 3.816270 4.789627 4.675072 29 C 4.752579 5.125043 4.369750 5.152710 5.100950 30 C 4.393270 4.436403 3.865039 4.447782 4.626065 31 C 3.691402 3.149066 2.576559 3.151599 3.609453 32 H 3.141238 4.483612 5.302284 6.718883 7.785663 33 H 1.078606 2.873844 3.612878 4.883205 5.940169 34 H 4.501598 2.711285 1.945591 2.479083 3.092076 35 H 4.905247 2.727009 2.170739 1.090682 2.152126 36 H 8.158190 5.759179 5.896973 4.962473 5.696158 37 H 8.823181 6.702784 6.909499 6.350532 7.056717 38 H 10.326403 8.489877 8.640364 8.304728 8.869501 39 H 8.781394 7.355995 6.973479 7.086467 7.243957 40 H 6.950840 5.184864 4.648325 4.627558 4.837839 41 H 4.103104 3.845162 2.737816 3.888366 3.871329 42 H 5.583446 6.172115 5.451619 6.200978 6.059541 43 H 5.024184 5.118226 4.713032 5.120360 5.326233 44 H 2.728565 1.089054 2.194662 2.803017 4.223226 45 H 3.308661 1.088404 2.179350 2.741327 4.203934 46 H 6.183815 4.281138 2.836829 2.184326 1.090951 47 H 6.878938 4.720283 3.532783 2.171720 1.091684 48 H 5.920749 4.258061 2.852441 2.182449 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442263 0.000000 18 C 2.237702 1.371228 0.000000 19 C 7.756804 6.621176 5.710147 0.000000 20 C 3.607403 2.539355 1.473317 4.236892 0.000000 21 C 4.740925 3.026752 2.508257 3.720152 1.405237 22 C 5.997101 4.407973 3.781412 2.454160 2.428908 23 C 6.344971 5.217797 4.281874 1.428280 2.808613 24 C 5.555796 4.957565 3.773912 2.453769 2.429233 25 C 4.169941 3.777487 2.495110 3.721225 1.404229 26 C 3.892580 6.283815 5.801408 10.356821 6.815762 27 C 4.896373 7.268286 6.587582 10.570373 7.406635 28 C 6.148205 8.559250 7.936033 11.897490 8.780621 29 C 6.612670 9.036148 8.599221 12.964371 9.595514 30 C 5.911426 8.272462 8.020346 12.801625 9.155876 31 C 4.572931 6.913191 6.673278 11.569419 7.834478 32 H 6.864223 8.031325 7.223808 9.264958 7.388957 33 H 5.760077 7.660320 7.305237 11.488353 8.209792 34 H 2.436072 4.200695 3.195210 7.149719 3.815431 35 H 2.116818 4.264720 4.338849 9.823804 5.713968 36 H 3.497934 1.078005 2.214653 6.620306 2.945216 37 H 4.854534 2.733115 2.735496 4.580656 2.164321 38 H 6.883079 5.063708 4.651153 2.677941 3.408913 39 H 6.191530 5.896084 4.640180 2.677852 3.409287 40 H 3.791818 4.056400 2.698866 4.589878 2.153345 41 H 4.911390 7.161641 6.304828 9.800040 6.936143 42 H 7.674293 10.100604 9.671758 13.974975 10.660764 43 H 6.559022 8.839085 8.727076 13.702659 9.938220 44 H 3.378259 5.136005 5.041862 9.981816 6.189699 45 H 2.580304 3.958177 3.606305 8.243722 4.574280 46 H 2.786402 4.827710 4.216461 8.600998 5.110386 47 H 2.698360 4.502611 4.407438 9.446192 5.591352 48 H 3.448813 5.728380 5.423248 10.265620 6.546121 21 22 23 24 25 21 C 0.000000 22 C 1.385645 0.000000 23 C 2.414583 1.404181 0.000000 24 C 2.790117 2.427459 1.402580 0.000000 25 C 2.415185 2.790246 2.414708 1.387333 0.000000 26 C 8.111926 9.154346 9.096435 7.966436 6.749316 27 C 8.759372 9.667180 9.409489 8.167688 7.078506 28 C 10.137615 11.044905 10.761048 9.496412 8.432569 29 C 10.919879 11.926364 11.765687 10.552423 9.407210 30 C 10.417696 11.525266 11.527127 10.406509 9.170311 31 C 9.070397 10.202140 10.266510 9.198622 7.929846 32 H 8.205850 8.699208 8.443043 7.647105 7.087849 33 H 9.269930 10.255236 10.304862 9.365615 8.280052 34 H 5.164554 6.059953 5.897171 4.761214 3.561200 35 H 6.826469 8.097020 8.424115 7.558452 6.179885 36 H 2.923415 4.250939 5.288661 5.307371 4.310458 37 H 1.082565 2.128515 3.388222 3.872520 3.403115 38 H 2.144462 1.082636 2.159420 3.408932 3.872872 39 H 3.872913 3.409278 2.158006 1.082797 2.146180 40 H 3.396649 3.871722 3.393156 2.138633 1.081485 41 H 8.303354 9.096724 8.709838 7.418644 6.431294 42 H 11.992280 12.987168 12.796537 11.562409 10.439961 43 H 11.156336 12.316244 12.399250 11.322343 10.053036 44 H 7.190285 8.357191 8.657204 7.851259 6.597761 45 H 5.554268 6.656785 6.934511 6.180999 4.976600 46 H 6.457525 7.446061 7.336682 6.189026 4.962493 47 H 6.772463 7.930915 8.104057 7.154364 5.846742 48 H 7.847658 8.951649 8.960283 7.852149 6.571019 26 27 28 29 30 26 C 0.000000 27 C 1.398798 0.000000 28 C 2.408970 1.384118 0.000000 29 C 2.836945 2.433305 1.384011 0.000000 30 C 2.450470 2.787886 2.376477 1.392298 0.000000 31 C 1.396157 2.376643 2.712261 2.395218 1.384491 32 H 5.707939 5.726269 6.537490 7.275856 7.261455 33 H 3.184486 3.732118 4.145757 4.133367 3.632571 34 H 3.209195 3.611976 4.993117 5.888828 5.652988 35 H 2.794989 4.078658 5.038466 5.108572 4.152336 36 H 7.332387 8.340380 9.626585 10.072829 9.263886 37 H 8.432497 9.220397 10.587598 11.259617 10.634192 38 H 10.140417 10.698383 12.079434 12.933436 12.487160 39 H 8.172002 8.188444 9.461903 10.607897 10.603770 40 H 5.910587 6.124559 7.456232 8.477954 8.331551 41 H 2.150676 1.080240 2.142681 3.403367 3.867930 42 H 3.918907 3.408625 2.149411 1.082134 2.163928 43 H 3.415768 3.869833 3.372668 2.162226 1.082450 44 H 2.783201 4.036958 4.984504 5.061252 4.126663 45 H 3.478072 4.498200 5.726692 6.171309 5.474484 46 H 3.352516 3.695363 4.751685 5.439894 5.211715 47 H 4.020744 4.761407 5.658565 5.962992 5.388488 48 H 2.682376 3.237234 3.955271 4.238638 3.822583 31 32 33 34 35 31 C 0.000000 32 H 6.523185 0.000000 33 H 3.117109 4.167679 0.000000 34 H 4.456637 5.208020 5.052679 0.000000 35 H 2.878298 7.160814 4.766612 3.481008 0.000000 36 H 7.905782 8.812848 8.567491 5.241136 5.202094 37 H 9.262408 8.656052 9.463071 5.704075 6.849775 38 H 11.147107 9.469646 11.114366 7.087814 8.965840 39 H 9.473832 7.697961 9.624770 5.032694 8.089300 40 H 7.149943 6.680585 7.655594 2.750202 5.637010 41 H 3.365793 5.419475 4.298838 3.168901 4.555147 42 H 3.387514 8.053348 4.900726 6.939178 6.114759 43 H 2.136500 8.031447 4.121763 6.576266 4.623310 44 H 2.874912 5.156692 2.701542 3.678019 2.531412 45 H 4.146365 4.608341 3.801791 2.593230 3.016598 46 H 4.247239 7.637192 6.323295 2.693127 3.065962 47 H 4.414683 8.730400 6.836739 3.900630 2.495894 48 H 3.041047 8.022815 5.752776 3.765245 2.478241 36 37 38 39 40 36 H 0.000000 37 H 2.281596 0.000000 38 H 4.699438 2.448458 0.000000 39 H 6.323254 4.955297 4.304804 0.000000 40 H 4.791710 4.301359 4.954352 2.464368 0.000000 41 H 8.235346 8.872506 10.148328 7.339028 5.433686 42 H 11.133806 12.338831 14.000095 11.575821 9.490803 43 H 9.781889 11.291920 13.248495 11.570729 9.254877 44 H 6.012443 7.222516 9.177607 8.350022 6.127936 45 H 4.851153 5.680712 7.488142 6.728633 4.626754 46 H 5.839460 6.887811 8.462535 6.418855 4.105865 47 H 5.394903 6.947221 8.846873 7.580597 5.217693 48 H 6.723366 8.125923 9.934054 8.118230 5.747583 41 42 43 44 45 41 H 0.000000 42 H 4.287118 0.000000 43 H 4.950006 2.519251 0.000000 44 H 4.513473 6.062247 4.607088 0.000000 45 H 4.566627 7.229707 6.132228 1.765074 0.000000 46 H 3.563598 6.386511 6.033380 4.794457 4.462058 47 H 4.952113 6.871640 5.952092 4.883274 4.840344 48 H 3.623213 5.130539 4.500925 4.412042 4.756049 46 47 48 46 H 0.000000 47 H 1.770489 0.000000 48 H 1.772689 1.766878 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256849 0.0705580 0.0648318 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 3100.7142389187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.001890 0.000319 -0.000140 Rot= 1.000000 -0.000006 -0.000024 0.000042 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 829. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2842 2754. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694214 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000005829 0.000002871 -0.000001336 2 9 -0.000005283 0.000003720 -0.000000559 3 9 -0.000017524 0.000004727 0.000010710 4 8 -0.000004182 0.000007388 0.000003177 5 7 -0.000003229 0.000011591 0.000013431 6 7 0.000007165 -0.000021273 -0.000014750 7 7 -0.000004773 0.000002536 -0.000002838 8 7 0.000014426 -0.000005964 0.000008895 9 7 0.000006090 -0.000016992 0.000008058 10 6 -0.000008880 0.000007846 0.000013488 11 6 0.000027525 -0.000000428 -0.000020838 12 6 -0.000005583 0.000011503 0.000007282 13 6 0.000016169 0.000005619 0.000003735 14 6 -0.000021899 -0.000008980 0.000000923 15 6 0.000010313 0.000001789 -0.000002026 16 6 -0.000019707 0.000012647 -0.000003928 17 6 0.000002007 -0.000000716 0.000005641 18 6 -0.000002973 0.000004508 -0.000013918 19 6 -0.000005243 0.000020937 -0.000016920 20 6 -0.000002528 -0.000001589 0.000005436 21 6 -0.000002006 0.000002187 0.000004577 22 6 -0.000001553 -0.000003457 0.000008497 23 6 -0.000002219 -0.000008252 -0.000000582 24 6 0.000007946 -0.000006322 -0.000003940 25 6 0.000006300 -0.000003628 -0.000004643 26 6 0.000000316 -0.000001756 -0.000000185 27 6 -0.000014011 0.000005895 0.000006443 28 6 0.000032522 -0.000010663 -0.000018863 29 6 -0.000017244 0.000003924 0.000010156 30 6 0.000000228 0.000002527 -0.000004463 31 6 0.000007388 -0.000003570 0.000004901 32 1 0.000000923 -0.000003230 -0.000001296 33 1 -0.000001185 -0.000004727 0.000003652 34 1 -0.000001419 -0.000002268 -0.000010414 35 1 -0.000000333 -0.000007397 0.000001697 36 1 0.000001292 0.000001122 0.000000606 37 1 0.000001246 -0.000000075 -0.000001338 38 1 -0.000000290 -0.000000427 -0.000001981 39 1 -0.000001903 -0.000001819 -0.000002627 40 1 -0.000002095 0.000000087 0.000000412 41 1 0.000001978 -0.000003441 -0.000000369 42 1 -0.000000260 0.000001456 -0.000001670 43 1 0.000001594 0.000001770 0.000000833 44 1 0.000001736 -0.000003991 0.000008514 45 1 0.000003669 -0.000002111 -0.000003823 46 1 -0.000005186 -0.000000767 -0.000001427 47 1 -0.000002173 0.000004149 0.000001589 48 1 -0.000002984 0.000003046 0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032522 RMS 0.000008306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019976 RMS 0.000004310 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= -6.86D-08 DEPred=-4.60D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 4.49D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00124 0.00180 0.00233 0.00342 0.00410 Eigenvalues --- 0.00746 0.00848 0.01241 0.01526 0.01592 Eigenvalues --- 0.01761 0.01835 0.01904 0.02039 0.02055 Eigenvalues --- 0.02113 0.02122 0.02147 0.02158 0.02158 Eigenvalues --- 0.02163 0.02189 0.02194 0.02204 0.02228 Eigenvalues --- 0.02236 0.02259 0.02273 0.02285 0.02333 Eigenvalues --- 0.02401 0.02432 0.02512 0.02702 0.02927 Eigenvalues --- 0.03700 0.04347 0.04475 0.04980 0.05147 Eigenvalues --- 0.05396 0.05483 0.05642 0.05945 0.06008 Eigenvalues --- 0.06979 0.08082 0.08579 0.09727 0.12848 Eigenvalues --- 0.15674 0.15873 0.15939 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16025 0.16127 0.16402 0.16937 0.17807 Eigenvalues --- 0.18321 0.19507 0.21047 0.22028 0.22243 Eigenvalues --- 0.22394 0.22934 0.22971 0.23550 0.23594 Eigenvalues --- 0.24211 0.24460 0.24713 0.24904 0.24972 Eigenvalues --- 0.25048 0.25169 0.25239 0.25670 0.26421 Eigenvalues --- 0.27156 0.27633 0.28257 0.28462 0.29284 Eigenvalues --- 0.30184 0.32142 0.34101 0.34593 0.34713 Eigenvalues --- 0.34788 0.34859 0.35043 0.35237 0.35549 Eigenvalues --- 0.35639 0.35649 0.35674 0.35697 0.35777 Eigenvalues --- 0.35821 0.36028 0.36141 0.36246 0.37037 Eigenvalues --- 0.37446 0.37803 0.41318 0.41470 0.42168 Eigenvalues --- 0.42650 0.43074 0.43944 0.45192 0.45982 Eigenvalues --- 0.46295 0.46403 0.46683 0.46988 0.47098 Eigenvalues --- 0.48010 0.48368 0.48718 0.49355 0.50809 Eigenvalues --- 0.51419 0.52936 0.53887 0.54255 0.59396 Eigenvalues --- 0.63538 0.66874 1.32976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.79222023D-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: 1.55611 -0.57321 0.06267 -0.04557 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058488 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30515 -0.00001 -0.00007 -0.00001 -0.00008 3.30507 R2 3.25839 0.00000 0.00001 0.00000 0.00002 3.25841 R3 2.58374 0.00000 -0.00001 0.00000 -0.00000 2.58374 R4 2.57334 -0.00002 0.00004 -0.00003 0.00001 2.57335 R5 2.67908 -0.00001 0.00003 -0.00002 0.00000 2.67908 R6 1.84493 -0.00001 -0.00001 -0.00000 -0.00001 1.84491 R7 2.57117 -0.00001 0.00001 -0.00001 0.00000 2.57117 R8 2.54833 0.00001 -0.00002 0.00001 -0.00001 2.54832 R9 2.75288 0.00000 -0.00002 0.00001 -0.00001 2.75286 R10 2.49763 -0.00000 0.00002 -0.00000 0.00002 2.49765 R11 2.57374 0.00001 -0.00004 0.00001 -0.00004 2.57371 R12 2.50285 -0.00001 0.00002 -0.00001 0.00001 2.50287 R13 2.46253 0.00002 0.00002 0.00001 0.00003 2.46257 R14 2.61646 -0.00000 -0.00000 -0.00001 -0.00001 2.61645 R15 2.18617 0.00002 -0.00001 0.00000 -0.00001 2.18616 R16 2.04012 -0.00000 0.00000 -0.00000 0.00000 2.04012 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03827 R18 2.95205 0.00000 -0.00001 0.00001 0.00000 2.95205 R19 2.05801 -0.00001 0.00001 -0.00000 0.00000 2.05801 R20 2.05679 -0.00000 0.00000 -0.00000 -0.00000 2.05678 R21 2.97692 0.00002 -0.00007 0.00003 -0.00004 2.97688 R22 2.89673 -0.00000 0.00004 -0.00003 0.00002 2.89674 R23 2.91476 -0.00000 0.00002 -0.00001 0.00001 2.91477 R24 2.85502 -0.00000 0.00002 -0.00001 0.00000 2.85502 R25 2.06109 -0.00001 0.00001 -0.00000 0.00000 2.06109 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06298 -0.00000 -0.00001 0.00000 -0.00000 2.06298 R28 2.06179 -0.00000 0.00000 -0.00000 0.00000 2.06179 R29 2.59125 -0.00000 0.00001 -0.00000 0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78417 0.00001 -0.00000 0.00001 0.00001 2.78417 R32 2.69906 -0.00001 0.00000 -0.00000 0.00000 2.69906 R33 2.65551 0.00000 0.00001 -0.00000 0.00000 2.65552 R34 2.65361 0.00001 -0.00001 0.00000 -0.00000 2.65361 R35 2.61849 0.00000 -0.00001 0.00001 -0.00001 2.61848 R36 2.04575 -0.00000 0.00000 0.00000 0.00000 2.04576 R37 2.65352 0.00001 0.00001 -0.00000 0.00001 2.65353 R38 2.04589 -0.00000 0.00000 -0.00000 0.00000 2.04589 R39 2.65049 0.00000 -0.00001 0.00000 -0.00001 2.65049 R40 2.62168 0.00000 -0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 0.00000 -0.00000 0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.64334 -0.00000 -0.00001 -0.00000 -0.00002 2.64333 R44 2.63835 -0.00000 0.00003 0.00000 0.00003 2.63838 R45 2.61560 0.00000 0.00001 0.00000 0.00001 2.61562 R46 2.04136 0.00000 -0.00001 0.00001 0.00000 2.04136 R47 2.61540 0.00001 -0.00003 0.00001 -0.00002 2.61538 R48 2.63106 -0.00001 0.00002 -0.00000 0.00002 2.63108 R49 2.04494 0.00000 -0.00000 0.00000 -0.00000 2.04493 R50 2.61631 0.00000 -0.00002 0.00000 -0.00002 2.61629 R51 2.04553 -0.00000 0.00000 -0.00000 0.00000 2.04554 A1 1.55961 0.00000 0.00001 0.00000 0.00001 1.55962 A2 1.87239 0.00000 0.00003 -0.00002 0.00001 1.87240 A3 1.90610 0.00000 -0.00001 0.00000 -0.00001 1.90610 A4 2.11757 -0.00001 -0.00003 -0.00003 -0.00005 2.11751 A5 2.25948 0.00001 0.00003 0.00003 0.00006 2.25954 A6 1.79546 -0.00000 0.00001 -0.00000 0.00001 1.79547 A7 1.79327 -0.00000 0.00003 -0.00000 0.00002 1.79330 A8 1.96687 -0.00000 -0.00001 -0.00001 -0.00002 1.96685 A9 2.00196 0.00000 -0.00002 0.00000 -0.00002 2.00194 A10 2.12606 -0.00000 -0.00002 0.00000 -0.00002 2.12605 A11 2.15514 -0.00000 0.00004 -0.00000 0.00004 2.15518 A12 1.92797 0.00000 -0.00001 0.00000 -0.00001 1.92797 A13 2.15057 -0.00001 0.00006 -0.00002 0.00003 2.15061 A14 2.20458 0.00001 -0.00005 0.00002 -0.00003 2.20455 A15 1.98769 -0.00001 -0.00002 -0.00004 -0.00006 1.98763 A16 1.89031 0.00001 0.00006 0.00003 0.00009 1.89040 A17 1.85598 0.00000 -0.00004 -0.00001 -0.00006 1.85592 A18 1.92814 0.00000 0.00004 0.00002 0.00006 1.92820 A19 1.90786 0.00000 -0.00004 -0.00000 -0.00004 1.90782 A20 1.89039 -0.00000 0.00001 -0.00000 0.00001 1.89040 A21 1.91397 -0.00000 -0.00007 0.00000 -0.00007 1.91391 A22 1.92421 -0.00000 0.00004 -0.00002 0.00003 1.92423 A23 1.86740 -0.00000 0.00004 -0.00008 -0.00005 1.86735 A24 1.89975 0.00000 0.00002 0.00004 0.00006 1.89981 A25 1.92526 0.00000 0.00001 0.00004 0.00005 1.92531 A26 1.93321 0.00000 -0.00004 0.00002 -0.00002 1.93319 A27 1.96057 -0.00000 0.00002 -0.00002 0.00000 1.96057 A28 1.93497 -0.00001 0.00004 -0.00003 0.00001 1.93498 A29 1.87854 0.00001 -0.00001 0.00002 0.00001 1.87854 A30 1.91318 0.00001 -0.00004 0.00002 -0.00003 1.91315 A31 1.89224 -0.00000 -0.00001 0.00000 -0.00001 1.89223 A32 1.88189 -0.00000 0.00000 0.00001 0.00002 1.88190 A33 1.93603 0.00001 -0.00003 0.00002 -0.00001 1.93603 A34 1.91787 -0.00000 0.00000 -0.00001 -0.00001 1.91786 A35 1.93332 -0.00000 0.00002 -0.00001 0.00001 1.93333 A36 1.89230 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0.00000 2.09226 A55 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A56 2.09403 0.00000 -0.00001 0.00000 -0.00001 2.09403 A57 2.09602 -0.00000 0.00000 -0.00000 -0.00000 2.09602 A58 2.09742 -0.00000 0.00001 -0.00001 0.00001 2.09743 A59 2.08975 0.00001 -0.00001 0.00001 -0.00001 2.08974 A60 2.09233 -0.00000 0.00001 -0.00000 0.00001 2.09234 A61 2.09386 0.00000 -0.00000 0.00000 -0.00000 2.09386 A62 2.09699 0.00000 -0.00001 0.00000 -0.00000 2.09698 A63 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11121 A64 2.08559 -0.00000 0.00001 -0.00001 0.00000 2.08559 A65 2.08636 0.00000 -0.00001 0.00001 -0.00000 2.08636 A66 2.10080 -0.00001 0.00003 -0.00005 -0.00002 2.10078 A67 2.14912 0.00001 -0.00004 0.00004 0.00000 2.14912 A68 2.03324 0.00000 0.00001 0.00001 0.00001 2.03325 A69 2.09279 0.00001 -0.00003 0.00001 -0.00001 2.09278 A70 2.09089 -0.00000 -0.00001 -0.00000 -0.00001 2.09088 A71 2.09950 -0.00000 0.00003 -0.00001 0.00002 2.09952 A72 2.06417 0.00000 -0.00001 0.00001 -0.00001 2.06416 A73 2.07131 0.00001 -0.00002 0.00001 -0.00000 2.07131 A74 2.14770 -0.00001 0.00003 -0.00002 0.00001 2.14771 A75 2.05490 0.00000 -0.00001 0.00001 0.00000 2.05490 A76 2.10824 -0.00000 0.00000 -0.00001 -0.00001 2.10824 A77 2.12004 -0.00000 0.00001 -0.00000 0.00001 2.12005 A78 2.08071 0.00000 -0.00001 0.00000 -0.00000 2.08071 A79 2.11674 -0.00000 0.00001 -0.00000 0.00000 2.11674 A80 2.08574 0.00000 -0.00000 0.00000 -0.00000 2.08574 A81 2.08221 0.00001 -0.00002 0.00002 0.00000 2.08222 A82 2.04395 -0.00000 0.00002 -0.00001 0.00000 2.04395 A83 2.15703 -0.00000 0.00000 -0.00001 -0.00001 2.15702 A84 3.14140 -0.00001 0.00007 -0.00008 -0.00000 3.14139 A85 3.14180 0.00001 -0.00010 0.00029 0.00019 3.14199 D1 -0.00104 -0.00000 0.00001 -0.00000 0.00001 -0.00104 D2 3.11617 0.00000 -0.00002 0.00008 0.00006 3.11623 D3 0.00592 -0.00000 0.00001 -0.00003 -0.00002 0.00590 D4 -3.12115 0.00000 -0.00000 0.00003 0.00002 -3.12113 D5 1.32408 0.00001 0.00031 0.00017 0.00048 1.32456 D6 -0.76740 0.00000 0.00031 0.00013 0.00043 -0.76696 D7 -2.87093 0.00000 0.00031 0.00017 0.00047 -2.87045 D8 -0.00429 0.00001 -0.00018 0.00060 0.00042 -0.00387 D9 -3.13767 0.00001 -0.00005 0.00037 0.00032 -3.13736 D10 0.00419 -0.00001 0.00017 -0.00054 -0.00037 0.00382 D11 -3.12657 -0.00000 0.00000 -0.00020 -0.00020 -3.12677 D12 3.13669 -0.00001 0.00002 -0.00028 -0.00026 3.13644 D13 0.00594 -0.00000 -0.00014 0.00006 -0.00008 0.00585 D14 -1.61171 0.00000 -0.00082 -0.00005 -0.00088 -1.61259 D15 2.51896 -0.00000 -0.00090 -0.00008 -0.00098 2.51798 D16 0.49050 -0.00000 -0.00092 -0.00009 -0.00101 0.48949 D17 1.53993 -0.00000 -0.00067 -0.00034 -0.00101 1.53892 D18 -0.61259 -0.00000 -0.00075 -0.00037 -0.00111 -0.61370 D19 -2.64105 -0.00001 -0.00076 -0.00037 -0.00114 -2.64219 D20 0.00315 -0.00001 0.00014 -0.00049 -0.00035 0.00280 D21 3.13742 -0.00000 0.00005 -0.00014 -0.00009 3.13733 D22 -0.00075 0.00000 -0.00005 0.00018 0.00014 -0.00061 D23 -3.13488 -0.00000 0.00005 -0.00018 -0.00013 -3.13501 D24 -0.00210 0.00000 -0.00007 0.00022 0.00015 -0.00195 D25 3.12824 -0.00000 0.00010 -0.00013 -0.00003 3.12821 D26 -0.00415 0.00000 -0.00002 0.00003 0.00001 -0.00414 D27 -3.12088 -0.00000 0.00000 -0.00006 -0.00005 -3.12094 D28 0.00896 -0.00000 0.00003 -0.00005 -0.00002 0.00893 D29 3.13710 -0.00000 0.00002 -0.00002 0.00001 3.13711 D30 0.95951 -0.00000 -0.00012 0.00002 -0.00010 0.95940 D31 3.06587 -0.00000 -0.00010 0.00003 -0.00008 3.06579 D32 -1.09288 0.00000 -0.00013 0.00010 -0.00003 -1.09291 D33 3.09131 -0.00000 -0.00003 0.00005 0.00002 3.09133 D34 -1.08552 0.00000 -0.00001 0.00006 0.00005 -1.08547 D35 1.03892 0.00000 -0.00004 0.00013 0.00009 1.03901 D36 -1.11333 -0.00000 -0.00003 0.00006 0.00004 -1.11330 D37 0.99303 0.00000 -0.00000 0.00007 0.00007 0.99309 D38 3.11747 0.00000 -0.00003 0.00014 0.00011 3.11758 D39 -1.09326 0.00000 -0.00001 0.00006 0.00005 -1.09321 D40 1.05394 0.00000 -0.00002 0.00004 0.00002 1.05397 D41 3.10824 0.00000 -0.00000 0.00005 0.00005 3.10830 D42 3.08988 -0.00000 0.00004 0.00004 0.00008 3.08995 D43 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-0.00001 -0.00000 -0.00088 D98 -3.13522 -0.00000 0.00000 -0.00000 0.00000 -3.13522 D99 3.13844 -0.00000 0.00001 -0.00001 0.00000 3.13845 D100 0.00411 -0.00000 0.00001 -0.00000 0.00000 0.00411 D101 -3.13326 -0.00000 -0.00002 -0.00001 -0.00003 -3.13330 D102 0.01088 0.00000 -0.00005 -0.00000 -0.00005 0.01083 D103 -0.00070 0.00000 -0.00000 0.00000 0.00000 -0.00070 D104 -3.13974 0.00000 -0.00003 0.00001 -0.00002 -3.13976 D105 -0.00635 -0.00000 0.00002 -0.00002 -0.00000 -0.00636 D106 3.13464 0.00000 0.00002 0.00001 0.00003 3.13467 D107 -3.13864 -0.00000 -0.00001 -0.00003 -0.00004 -3.13868 D108 0.00235 -0.00000 -0.00000 -0.00000 -0.00001 0.00234 D109 3.14061 0.00000 0.00001 0.00000 0.00001 3.14062 D110 -0.00115 -0.00000 0.00001 -0.00001 0.00000 -0.00115 D111 -0.00354 -0.00000 0.00003 -0.00000 0.00003 -0.00352 D112 3.13788 -0.00000 0.00004 -0.00001 0.00002 3.13790 D113 -3.14035 0.00000 -0.00001 0.00000 -0.00001 -3.14036 D114 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D115 0.00141 0.00000 -0.00001 0.00001 -0.00000 0.00141 D116 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D117 0.00019 -0.00000 0.00001 -0.00001 -0.00000 0.00019 D118 -3.14091 -0.00000 0.00002 -0.00000 0.00001 -3.14090 D119 -3.14131 0.00000 -0.00001 0.00000 -0.00000 -3.14131 D120 0.00078 0.00000 0.00001 0.00001 0.00001 0.00079 D121 3.13888 0.00000 0.00000 0.00003 0.00004 3.13892 D122 -0.00212 0.00000 0.00000 0.00000 0.00001 -0.00211 D123 -0.00320 0.00000 -0.00001 0.00003 0.00002 -0.00317 D124 3.13899 0.00000 -0.00001 0.00000 -0.00001 3.13898 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002999 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-2.890181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934890 8.079499 6.766414 2 9 0 -1.990450 10.803496 2.725845 3 9 0 2.428834 9.270001 -0.052839 4 8 0 1.111637 8.452720 4.495868 5 7 0 1.109581 11.301918 5.051046 6 7 0 2.128806 11.114986 5.932795 7 7 0 2.619150 12.802874 4.512610 8 7 0 -0.482247 7.376075 6.522517 9 7 0 3.724387 4.027503 11.955295 10 6 0 3.005973 12.033914 5.568057 11 6 0 1.424005 12.314263 4.217507 12 6 0 -0.094100 10.482851 5.100112 13 6 0 -0.037989 9.220506 4.181597 14 6 0 -1.342465 8.367166 4.409012 15 6 0 -1.404741 7.134048 3.484547 16 6 0 -1.453077 7.926864 5.850000 17 6 0 -2.152266 7.347173 8.117089 18 6 0 -0.849855 7.042582 7.815061 19 6 0 2.953937 4.537657 11.259240 20 6 0 0.129192 6.404139 8.712017 21 6 0 -0.124607 6.266415 10.087269 22 6 0 0.794671 5.655030 10.924607 23 6 0 2.002361 5.167138 10.400027 24 6 0 2.270720 5.302374 9.030021 25 6 0 1.342087 5.914713 8.200939 26 6 0 0.089558 9.637063 2.711915 27 6 0 1.211770 9.262506 1.965620 28 6 0 1.321825 9.652168 0.642045 29 6 0 0.360672 10.409741 -0.004272 30 6 0 -0.762381 10.790957 0.725075 31 6 0 -0.871758 10.402842 2.049536 32 1 0 3.947808 12.157094 6.081165 33 1 0 0.767087 12.661830 3.435815 34 1 0 0.926277 7.981292 5.330454 35 1 0 -2.198139 9.006585 4.188656 36 1 0 -2.694969 7.175947 9.032648 37 1 0 -1.042942 6.648008 10.515054 38 1 0 0.586126 5.558274 11.982555 39 1 0 3.200575 4.927115 8.621362 40 1 0 1.552113 6.010741 7.144400 41 1 0 1.987937 8.667956 2.424960 42 1 0 0.483672 10.693056 -1.041391 43 1 0 -1.549515 11.383235 0.276383 44 1 0 -0.945034 11.108955 4.835638 45 1 0 -0.209064 10.169370 6.136034 46 1 0 -0.546065 6.481133 3.647496 47 1 0 -2.314168 6.564646 3.685775 48 1 0 -1.419398 7.436593 2.436384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963701 0.000000 3 F 8.757228 5.440843 0.000000 4 O 4.655003 4.275754 4.805590 0.000000 5 N 5.448323 3.907067 5.649668 2.902784 0.000000 6 N 5.962392 5.229706 6.270710 3.191717 1.360605 7 N 7.631335 5.332771 5.775875 4.603990 2.195810 8 N 2.563153 5.332599 7.436172 2.794089 4.484572 9 N 9.364247 12.796725 13.166530 9.058259 10.364505 10 C 7.236527 5.878465 6.290213 4.190830 2.097480 11 C 6.590154 4.020694 5.339763 3.884144 1.348515 12 C 4.077101 3.055503 5.864222 2.437283 1.456752 13 C 4.046630 2.904682 4.900828 1.417710 2.530836 14 C 2.859356 3.031277 5.911507 2.457128 3.877822 15 C 3.742444 3.792563 5.636638 3.015596 5.113401 16 C 1.748966 4.280669 7.191437 2.947534 4.312370 17 C 1.724275 6.406080 9.561980 4.998853 5.973297 18 C 2.553865 6.430050 8.809940 4.105238 5.442528 19 C 8.210263 11.684457 12.273302 8.029009 9.364751 20 C 3.997599 7.725379 9.503906 4.789342 6.192909 21 C 4.713071 8.846300 10.879493 6.129599 7.227935 22 C 6.089191 10.073892 11.672310 7.018278 8.153848 23 C 6.786858 10.324928 11.237338 6.815243 8.188051 24 C 6.319391 9.389491 9.912891 5.641515 7.292120 25 C 5.003668 8.061182 8.975735 4.496903 6.244827 26 C 5.292660 2.384784 3.640167 2.372720 3.046920 27 C 6.453056 3.634117 2.357006 2.658559 3.699932 28 C 7.622389 4.079087 1.361757 4.041635 4.712326 29 C 7.882446 3.624412 2.361920 4.964388 5.187782 30 C 6.969188 2.347635 3.619712 4.816448 4.741238 31 C 5.648307 1.367257 4.073968 3.704237 3.707169 32 H 8.029189 6.953654 6.947560 4.927416 3.138153 33 H 6.767221 3.400216 5.141655 4.354198 2.139073 34 H 4.120708 4.822460 5.735703 0.976287 3.337398 35 H 2.836746 2.326336 6.282400 3.369831 4.117435 36 H 2.451486 7.309666 10.638820 6.058281 6.881235 37 H 4.436319 8.879055 11.428404 6.643025 7.493171 38 H 6.779547 10.947044 12.728833 8.043908 9.017165 39 H 7.142989 9.809981 9.731290 5.814917 7.599838 40 H 4.955384 7.419156 7.949318 3.629325 5.707409 41 H 6.590048 4.525332 2.587727 2.258958 3.821727 42 H 8.915103 4.508386 2.604991 6.006220 6.154694 43 H 7.413127 2.555463 4.516792 5.785647 5.465785 44 H 4.106705 2.374326 6.217872 3.376525 2.074868 45 H 3.492144 3.899338 6.787453 2.716852 2.049070 46 H 4.241333 4.649571 5.506386 2.711986 5.286878 47 H 3.488612 4.358223 6.617571 3.994648 6.002313 48 H 4.632408 3.427232 4.936244 3.417620 5.307817 6 7 8 9 10 6 N 0.000000 7 N 2.259719 0.000000 8 N 4.598350 6.565709 0.000000 9 N 9.436567 11.559509 7.643545 0.000000 10 C 1.321698 1.361948 5.896960 10.267207 0.000000 11 C 2.208443 1.324461 5.773436 11.568729 2.098858 12 C 2.456475 3.617926 3.438888 10.160999 3.497888 13 C 3.369087 4.472506 3.013171 10.077357 4.370725 14 C 4.682110 5.948162 2.487798 10.072341 5.804941 15 C 5.858988 7.027389 3.184154 10.378446 6.914051 16 C 4.795922 6.492082 1.303135 8.904256 6.068813 17 C 6.106974 8.094650 2.309212 7.764475 7.420953 18 C 5.385148 7.491405 1.384566 6.867018 6.695508 19 C 8.503712 10.674405 6.503885 1.156867 9.412022 20 C 5.823626 8.048524 2.472333 5.393763 7.060788 21 C 6.770979 9.018332 3.750561 4.828768 7.967926 22 C 7.517262 9.774156 4.896010 3.506336 8.618158 23 C 7.439694 9.661604 5.107618 2.585149 8.456228 24 C 6.587822 8.762757 4.262233 3.506518 7.605223 25 C 5.727674 7.917160 2.877650 4.830331 6.866237 26 C 4.088625 4.434377 4.467629 11.406980 4.733700 27 C 4.473379 4.582802 5.214751 11.554744 4.886453 28 C 5.548252 5.156673 6.558600 12.860746 5.724917 29 C 6.234777 5.588384 7.246559 13.967061 6.378590 30 C 5.965258 5.461500 6.734257 13.856162 6.260983 31 C 4.958855 4.900339 5.414849 12.644902 5.484267 32 H 2.101611 2.154699 6.532864 10.032227 1.079585 33 H 3.237579 2.146979 6.247221 12.485142 3.154893 34 H 3.410122 5.175166 1.941968 8.206727 4.561287 35 H 5.119553 6.141907 3.324117 10.963040 6.176589 36 H 6.956574 8.962863 3.352156 7.724163 8.252514 37 H 7.142196 9.344658 4.096927 5.627501 8.359095 38 H 8.358020 10.602712 5.853019 3.491802 9.430554 39 H 6.831313 8.902106 4.895481 3.492676 7.737386 40 H 5.277677 7.361926 2.527745 5.638858 6.393526 41 H 4.279336 4.674855 4.955879 10.741338 4.716475 42 H 7.178006 6.313361 8.315531 14.961473 7.200327 43 H 6.752556 6.110545 7.497372 14.775582 7.012680 44 H 3.263783 3.959433 4.122393 11.074293 4.123402 45 H 2.530046 4.191616 2.833107 9.330507 3.759733 46 H 5.818086 7.122599 3.011767 9.657980 6.865778 47 H 6.744977 7.996047 3.472961 10.549227 7.858739 48 H 6.192352 7.029762 4.192660 11.344165 7.108210 11 12 13 14 15 11 C 0.000000 12 C 2.537263 0.000000 13 C 3.421994 1.562156 0.000000 14 C 4.823858 2.551893 1.575298 0.000000 15 C 5.947576 3.942374 2.589826 1.542431 0.000000 16 C 5.494717 2.990355 2.541565 1.510811 2.495248 17 C 7.257303 4.813593 4.844341 3.930140 4.697304 18 C 6.775209 4.447198 4.313298 3.687595 4.366877 19 C 10.601995 9.086844 8.998541 8.947058 9.283597 20 C 7.537024 5.452671 5.337095 4.953293 5.496559 21 C 8.569058 6.530773 6.603871 6.175673 6.781406 22 C 9.472415 7.617252 7.672948 7.374010 7.898064 23 C 9.467811 7.793655 7.698162 7.571018 7.956189 24 C 8.546566 6.919097 6.647489 6.618291 6.900458 25 C 7.538480 5.704880 5.384049 5.253576 5.592512 26 C 3.348874 2.540191 1.532890 2.558020 3.015787 27 C 3.798586 3.608265 2.544448 3.646357 3.699136 28 C 4.458825 4.750710 3.816262 4.789542 4.674923 29 C 4.751979 5.125124 4.369750 5.152656 5.100853 30 C 4.392929 4.436493 3.865049 4.447769 4.626045 31 C 3.691092 3.149153 2.576582 3.151613 3.609479 32 H 3.141258 4.483589 5.302686 6.719125 7.786090 33 H 1.078605 2.873930 3.612069 4.882772 5.939325 34 H 4.501225 2.711462 1.945594 2.478940 3.091737 35 H 4.905251 2.727103 2.170728 1.090684 2.152126 36 H 8.158053 5.758904 5.896818 4.962488 5.696303 37 H 8.823342 6.702829 6.909439 6.350509 7.056568 38 H 10.326732 8.490123 8.640394 8.304691 8.869203 39 H 8.781805 7.356650 6.973738 7.086400 7.243367 40 H 6.951079 5.185451 4.648571 4.627490 4.837285 41 H 4.102049 3.845148 2.737784 3.888253 3.871157 42 H 5.582880 6.172201 5.451618 6.200922 6.059435 43 H 5.024052 5.118328 4.713047 5.120368 5.326243 44 H 2.728956 1.089055 2.194706 2.803100 4.223347 45 H 3.308811 1.088404 2.179319 2.741376 4.203951 46 H 6.183162 4.281135 2.836825 2.184326 1.090951 47 H 6.878573 4.720316 3.532765 2.171717 1.091682 48 H 5.920220 4.258116 2.852439 2.182463 1.091052 16 17 18 19 20 16 C 0.000000 17 C 2.442253 0.000000 18 C 2.237698 1.371230 0.000000 19 C 7.756828 6.621163 5.710154 0.000000 20 C 3.607411 2.539351 1.473321 4.236896 0.000000 21 C 4.740925 3.026722 2.508256 3.720155 1.405239 22 C 5.997103 4.407941 3.781408 2.454166 2.428906 23 C 6.344989 5.217785 4.281878 1.428282 2.808614 24 C 5.555821 4.957565 3.773916 2.453772 2.429229 25 C 4.169965 3.777496 2.495116 3.721230 1.404227 26 C 3.892567 6.283731 5.801372 10.356900 6.815761 27 C 4.896301 7.268137 6.587437 10.570276 7.406492 28 C 6.148135 8.559124 7.935886 11.897347 8.780463 29 C 6.612630 9.036077 8.599134 12.964302 9.595423 30 C 5.911425 8.272442 8.020340 12.801696 9.155890 31 C 4.572956 6.913177 6.673312 11.569572 7.834551 32 H 6.864244 8.030643 7.223725 9.265856 7.389162 33 H 5.759976 7.660452 7.305357 11.488712 8.209989 34 H 2.436025 4.200580 3.195167 7.149862 3.815459 35 H 2.116832 4.264779 4.338892 9.823867 5.714017 36 H 3.497916 1.078004 2.214667 6.620304 2.945230 37 H 4.854524 2.733069 2.735495 4.580659 2.164326 38 H 6.883081 5.063672 4.651153 2.677941 3.408913 39 H 6.191561 5.896090 4.640184 2.677855 3.409284 40 H 3.791855 4.056426 2.698876 4.589880 2.153344 41 H 4.911283 7.161430 6.304609 9.799849 6.935914 42 H 7.674248 10.100537 9.671659 13.974859 10.660649 43 H 6.559041 8.839106 8.727111 13.702780 9.938279 44 H 3.378275 5.135790 5.041965 9.982314 6.189958 45 H 2.580352 3.957955 3.606459 8.244271 4.574612 46 H 2.786365 4.827749 4.216172 8.600335 5.109919 47 H 2.698330 4.502788 4.407225 9.445580 5.590964 48 H 3.448808 5.728481 5.423079 10.265120 6.545813 21 22 23 24 25 21 C 0.000000 22 C 1.385641 0.000000 23 C 2.414585 1.404186 0.000000 24 C 2.790114 2.427456 1.402577 0.000000 25 C 2.415186 2.790246 2.414709 1.387334 0.000000 26 C 8.111903 9.154348 9.096489 7.966521 6.749377 27 C 8.759203 9.667022 9.409373 8.167606 7.078411 28 C 10.137443 11.044732 10.760894 9.496276 8.432429 29 C 10.919791 11.926276 11.765606 10.552343 9.407122 30 C 10.417720 11.525303 11.527178 10.406554 9.170336 31 C 9.070469 10.202235 10.266638 9.198756 7.929954 32 H 8.205701 8.699313 8.443745 7.648239 7.088762 33 H 9.270290 10.255634 10.305172 9.365770 8.280134 34 H 5.164537 6.059981 5.897287 4.761399 3.561366 35 H 6.826543 8.097090 8.424172 7.558484 6.179910 36 H 2.923395 4.250917 5.288663 5.307386 4.310485 37 H 1.082568 2.128512 3.388227 3.872519 3.403118 38 H 2.144461 1.082638 2.159422 3.408928 3.872873 39 H 3.872911 3.409277 2.158003 1.082799 2.146179 40 H 3.396650 3.871720 3.393155 2.138632 1.081484 41 H 8.303085 9.096462 8.709629 7.418487 6.431128 42 H 11.992173 12.987053 12.796415 11.562280 10.439832 43 H 11.156419 12.316340 12.399350 11.322422 10.053094 44 H 7.190474 8.357477 8.657641 7.851770 6.598206 45 H 5.554497 6.657115 6.935010 6.181596 4.977148 46 H 6.457120 7.445560 7.336057 6.188322 4.961833 47 H 6.772167 7.930509 8.103495 7.153705 5.846137 48 H 7.847410 8.951313 8.959826 7.851618 6.570541 26 27 28 29 30 26 C 0.000000 27 C 1.398789 0.000000 28 C 2.408957 1.384124 0.000000 29 C 2.836937 2.433309 1.384002 0.000000 30 C 2.450470 2.787899 2.376478 1.392307 0.000000 31 C 1.396171 2.376657 2.712260 2.395216 1.384483 32 H 5.708633 5.727325 6.538690 7.276904 7.262224 33 H 3.183126 3.730230 4.143785 4.131740 3.631466 34 H 3.209115 3.611804 4.992942 5.888683 5.652902 35 H 2.794964 4.078586 5.038390 5.108523 4.152322 36 H 7.332281 8.340218 9.626450 10.072750 9.263852 37 H 8.432436 9.220203 10.587417 11.259529 10.634209 38 H 10.140407 10.698213 12.079254 12.933352 12.487205 39 H 8.172124 8.188399 9.461783 10.607819 10.603821 40 H 5.910685 6.124506 7.456114 8.477868 8.331571 41 H 2.150663 1.080240 2.142700 3.403377 3.867943 42 H 3.918897 3.408623 2.149396 1.082133 2.163940 43 H 3.415772 3.869846 3.372670 2.162238 1.082451 44 H 2.783351 4.037100 4.984687 5.061472 4.126888 45 H 3.478091 4.498169 5.726695 6.171365 5.474578 46 H 3.352495 3.695231 4.751549 5.439812 5.211710 47 H 4.020702 4.761263 5.658404 5.962883 5.388459 48 H 2.682337 3.237071 3.955089 4.238521 3.822565 31 32 33 34 35 31 C 0.000000 32 H 6.523775 0.000000 33 H 3.116185 4.167688 0.000000 34 H 4.456597 5.208698 5.051974 0.000000 35 H 2.878307 7.161002 4.766565 3.480934 0.000000 36 H 7.905745 8.811899 8.567689 5.241016 5.202147 37 H 9.262455 8.655460 9.463502 5.703993 6.849866 38 H 11.147203 9.469516 11.114856 7.087818 8.965926 39 H 9.473985 7.699582 9.624842 5.032942 8.089319 40 H 7.150058 6.681877 7.655511 2.750480 5.637011 41 H 3.365802 5.420611 4.296898 3.168679 4.555055 42 H 3.387513 8.054468 4.899160 6.939018 6.114711 43 H 2.136492 8.032117 4.121099 6.576200 4.623317 44 H 2.875122 5.156533 2.702273 3.678168 2.531563 45 H 4.146461 4.607998 3.802159 2.593385 3.016747 46 H 4.247276 7.637681 6.322199 2.692697 3.065960 47 H 4.414699 8.730734 6.836100 3.900300 2.495881 48 H 3.041084 8.023369 5.751754 3.764908 2.478259 36 37 38 39 40 36 H 0.000000 37 H 2.281543 0.000000 38 H 4.699405 2.448458 0.000000 39 H 6.323278 4.955298 4.304802 0.000000 40 H 4.791753 4.301363 4.954351 2.464365 0.000000 41 H 8.235123 8.872206 10.148045 7.338923 5.433585 42 H 11.133736 12.338735 13.999987 11.575683 9.490670 43 H 9.781898 11.292005 13.248608 11.570806 9.254915 44 H 6.012131 7.222562 9.177850 8.350625 6.128450 45 H 4.850843 5.680770 7.488414 6.729319 4.627390 46 H 5.839556 6.887530 8.462076 6.418071 4.105113 47 H 5.395160 6.947086 8.846527 7.579837 5.216994 48 H 6.723520 8.125791 9.933760 8.117610 5.747029 41 42 43 44 45 41 H 0.000000 42 H 4.287124 0.000000 43 H 4.950019 2.519270 0.000000 44 H 4.513553 6.062478 4.607324 0.000000 45 H 4.566523 7.229769 6.132356 1.765078 0.000000 46 H 3.563419 6.386417 6.033401 4.794537 4.462004 47 H 4.951936 6.871519 5.952097 4.883385 4.840379 48 H 3.623026 5.130413 4.500947 4.412219 4.756089 46 47 48 46 H 0.000000 47 H 1.770487 0.000000 48 H 1.772684 1.766885 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256833 0.0705545 0.0648335 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 3100.7150638051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.26D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= -0.000764 0.000235 -0.000187 Rot= 1.000000 -0.000007 -0.000010 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2475 2224. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694215 A.U. after 8 cycles NFock= 8 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 -0.000003208 0.000002734 0.000004219 2 9 -0.000002607 0.000003530 0.000001636 3 9 -0.000019598 0.000005787 0.000012457 4 8 -0.000004770 0.000001278 0.000007552 5 7 0.000023183 -0.000009508 -0.000008974 6 7 -0.000012764 0.000017598 0.000022558 7 7 -0.000005002 0.000009825 -0.000015291 8 7 0.000005019 -0.000001390 0.000007798 9 7 0.000013429 -0.000013633 0.000012915 10 6 -0.000002804 -0.000032934 -0.000004691 11 6 0.000018051 0.000028307 0.000004487 12 6 -0.000006288 -0.000006578 -0.000002072 13 6 0.000024332 0.000008356 -0.000005528 14 6 -0.000037577 -0.000014856 0.000001839 15 6 0.000012509 0.000004508 -0.000001848 16 6 0.000007861 0.000009505 -0.000007542 17 6 -0.000001316 -0.000000548 -0.000001372 18 6 0.000000289 0.000005875 -0.000009052 19 6 -0.000016134 0.000013121 -0.000023889 20 6 -0.000004810 -0.000001829 0.000005246 21 6 -0.000003909 0.000004294 0.000003213 22 6 0.000003048 -0.000005664 0.000011635 23 6 -0.000002883 -0.000002752 0.000002677 24 6 0.000011912 -0.000006859 -0.000005422 25 6 0.000005091 -0.000004045 -0.000003897 26 6 -0.000013431 0.000005088 0.000001578 27 6 -0.000012939 0.000009750 0.000000220 28 6 0.000040404 -0.000016053 -0.000016450 29 6 -0.000023889 0.000008077 0.000011242 30 6 0.000004040 0.000002284 -0.000010933 31 6 0.000010604 -0.000011242 0.000011428 32 1 0.000000406 -0.000001672 -0.000003022 33 1 -0.000002750 -0.000004085 0.000006377 34 1 0.000000876 -0.000003452 -0.000002667 35 1 0.000001484 -0.000005977 0.000002526 36 1 0.000002132 0.000000949 0.000001289 37 1 0.000002538 -0.000001320 -0.000002215 38 1 -0.000000530 0.000000051 -0.000003005 39 1 -0.000002821 -0.000001486 -0.000002307 40 1 -0.000002328 0.000000519 -0.000000881 41 1 0.000001612 -0.000003563 -0.000003016 42 1 -0.000001126 0.000002019 -0.000002386 43 1 0.000002187 0.000001680 0.000000369 44 1 0.000003036 -0.000002019 0.000004845 45 1 0.000002401 0.000000897 -0.000004163 46 1 -0.000005921 -0.000001479 -0.000001583 47 1 -0.000003047 0.000003587 0.000001249 48 1 -0.000003991 0.000003327 0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040404 RMS 0.000010014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022854 RMS 0.000004869 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.78D-08 DEPred=-2.89D-08 R= 6.15D-01 Trust test= 6.15D-01 RLast= 3.09D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00121 0.00159 0.00232 0.00328 0.00371 Eigenvalues --- 0.00738 0.00847 0.01242 0.01521 0.01595 Eigenvalues --- 0.01761 0.01835 0.01893 0.02038 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02160 Eigenvalues --- 0.02162 0.02188 0.02194 0.02204 0.02228 Eigenvalues --- 0.02237 0.02259 0.02274 0.02285 0.02348 Eigenvalues --- 0.02426 0.02457 0.02512 0.02724 0.03693 Eigenvalues --- 0.04312 0.04385 0.04479 0.05051 0.05228 Eigenvalues --- 0.05421 0.05479 0.05620 0.05971 0.06203 Eigenvalues --- 0.07038 0.08146 0.08589 0.09721 0.12843 Eigenvalues --- 0.15614 0.15919 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16030 0.16099 0.16240 0.16922 0.17697 Eigenvalues --- 0.18212 0.19473 0.21385 0.22036 0.22199 Eigenvalues --- 0.22421 0.22957 0.23205 0.23367 0.23594 Eigenvalues --- 0.24081 0.24416 0.24705 0.24878 0.24968 Eigenvalues --- 0.25050 0.25159 0.25231 0.25444 0.25827 Eigenvalues --- 0.27123 0.27707 0.28259 0.28438 0.29322 Eigenvalues --- 0.30262 0.32167 0.34244 0.34601 0.34712 Eigenvalues --- 0.34801 0.34828 0.35047 0.35210 0.35538 Eigenvalues --- 0.35636 0.35647 0.35678 0.35702 0.35782 Eigenvalues --- 0.35797 0.36011 0.36141 0.36244 0.37063 Eigenvalues --- 0.37349 0.38087 0.41245 0.41469 0.42171 Eigenvalues --- 0.42409 0.42898 0.44029 0.45195 0.45964 Eigenvalues --- 0.46301 0.46416 0.46680 0.46728 0.47170 Eigenvalues --- 0.48048 0.48297 0.48685 0.49251 0.50679 Eigenvalues --- 0.51429 0.52581 0.53496 0.54288 0.59257 Eigenvalues --- 0.63583 0.66302 1.31937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.94814998D-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: 1.31503 -0.32558 -0.07240 0.08296 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041947 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30507 0.00000 -0.00002 0.00001 -0.00001 3.30506 R2 3.25841 -0.00000 0.00001 -0.00000 0.00000 3.25841 R3 2.58374 0.00000 0.00000 0.00000 0.00001 2.58375 R4 2.57335 -0.00002 -0.00001 -0.00003 -0.00004 2.57331 R5 2.67908 -0.00000 -0.00001 -0.00001 -0.00001 2.67907 R6 1.84491 -0.00000 -0.00001 0.00000 -0.00000 1.84491 R7 2.57117 -0.00001 -0.00000 -0.00001 -0.00001 2.57116 R8 2.54832 0.00001 0.00001 0.00001 0.00002 2.54834 R9 2.75286 0.00001 -0.00000 0.00002 0.00002 2.75288 R10 2.49765 -0.00001 0.00000 -0.00001 -0.00001 2.49764 R11 2.57371 0.00002 -0.00000 0.00001 0.00001 2.57372 R12 2.50287 -0.00001 -0.00000 -0.00001 -0.00001 2.50286 R13 2.46257 0.00001 0.00001 0.00001 0.00002 2.46258 R14 2.61645 -0.00000 -0.00001 -0.00000 -0.00001 2.61644 R15 2.18616 0.00002 0.00000 0.00001 0.00001 2.18617 R16 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04012 R17 2.03827 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95205 0.00000 0.00000 0.00001 0.00001 2.95206 R19 2.05801 -0.00000 -0.00000 -0.00000 -0.00001 2.05801 R20 2.05678 -0.00000 -0.00000 -0.00001 -0.00001 2.05678 R21 2.97688 0.00002 0.00002 0.00004 0.00006 2.97694 R22 2.89674 -0.00000 0.00000 -0.00001 -0.00001 2.89673 R23 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R24 2.85502 -0.00001 -0.00000 -0.00001 -0.00001 2.85501 R25 2.06109 -0.00001 -0.00000 -0.00001 -0.00001 2.06108 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00001 2.06159 R27 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06179 R29 2.59125 -0.00000 -0.00000 -0.00000 -0.00000 2.59124 R30 2.03713 -0.00000 -0.00000 0.00000 0.00000 2.03713 R31 2.78417 0.00001 0.00001 0.00000 0.00001 2.78418 R32 2.69906 -0.00001 -0.00000 -0.00001 -0.00001 2.69905 R33 2.65552 0.00000 0.00000 -0.00000 0.00000 2.65552 R34 2.65361 0.00001 0.00000 0.00000 0.00001 2.65361 R35 2.61848 0.00000 0.00000 0.00001 0.00001 2.61849 R36 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R37 2.65353 0.00000 0.00000 0.00000 0.00001 2.65353 R38 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04589 R39 2.65049 0.00001 0.00000 0.00001 0.00001 2.65049 R40 2.62168 0.00000 -0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.63838 -0.00001 -0.00000 -0.00001 -0.00001 2.63837 R45 2.61562 0.00000 0.00000 0.00000 0.00000 2.61562 R46 2.04136 0.00000 0.00000 0.00000 0.00001 2.04136 R47 2.61538 0.00001 0.00000 0.00001 0.00002 2.61540 R48 2.63108 -0.00001 -0.00000 -0.00001 -0.00001 2.63107 R49 2.04493 0.00000 0.00000 0.00000 0.00001 2.04494 R50 2.61629 0.00001 -0.00000 0.00001 0.00001 2.61630 R51 2.04554 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55962 -0.00000 0.00000 0.00000 0.00000 1.55962 A2 1.87240 0.00000 0.00002 -0.00001 0.00001 1.87241 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11751 -0.00001 -0.00001 -0.00003 -0.00004 2.11747 A5 2.25954 0.00001 0.00001 0.00003 0.00004 2.25958 A6 1.79547 -0.00001 0.00000 -0.00001 -0.00000 1.79547 A7 1.79330 -0.00001 0.00000 -0.00001 -0.00001 1.79329 A8 1.96685 -0.00000 -0.00001 -0.00000 -0.00001 1.96684 A9 2.00194 0.00001 -0.00000 0.00001 0.00001 2.00195 A10 2.12605 -0.00000 -0.00000 0.00000 -0.00000 2.12604 A11 2.15518 -0.00001 0.00001 -0.00001 -0.00001 2.15517 A12 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A13 2.15061 -0.00001 -0.00001 -0.00003 -0.00004 2.15057 A14 2.20455 0.00001 0.00001 0.00002 0.00004 2.20459 A15 1.98763 0.00001 -0.00001 0.00002 0.00000 1.98763 A16 1.89040 -0.00000 0.00002 0.00002 0.00004 1.89044 A17 1.85592 -0.00000 -0.00000 -0.00004 -0.00004 1.85588 A18 1.92820 -0.00000 0.00001 0.00002 0.00002 1.92823 A19 1.90782 -0.00000 -0.00001 -0.00001 -0.00002 1.90780 A20 1.89040 0.00000 -0.00000 -0.00001 -0.00001 1.89039 A21 1.91391 -0.00000 -0.00001 0.00000 -0.00001 1.91390 A22 1.92423 -0.00000 0.00000 -0.00003 -0.00002 1.92421 A23 1.86735 0.00000 -0.00001 0.00001 -0.00000 1.86735 A24 1.89981 0.00000 0.00002 0.00000 0.00002 1.89983 A25 1.92531 -0.00000 0.00000 0.00001 0.00001 1.92532 A26 1.93319 -0.00000 -0.00001 0.00000 -0.00000 1.93319 A27 1.96057 -0.00000 -0.00001 -0.00001 -0.00002 1.96055 A28 1.93498 -0.00001 -0.00001 -0.00003 -0.00005 1.93493 A29 1.87854 0.00001 0.00002 0.00002 0.00003 1.87858 A30 1.91315 0.00001 0.00001 0.00003 0.00004 1.91320 A31 1.89223 -0.00000 -0.00001 -0.00001 -0.00001 1.89221 A32 1.88190 -0.00000 0.00000 0.00001 0.00001 1.88191 A33 1.93603 0.00001 0.00001 0.00003 0.00004 1.93607 A34 1.91786 -0.00000 -0.00001 -0.00001 -0.00003 1.91784 A35 1.93333 -0.00000 -0.00001 -0.00001 -0.00002 1.93332 A36 1.89230 -0.00000 0.00000 -0.00000 -0.00000 1.89230 A37 1.89655 0.00000 0.00000 0.00001 0.00001 1.89657 A38 1.88654 0.00000 -0.00000 -0.00001 -0.00001 1.88653 A39 1.97978 0.00000 0.00001 -0.00001 -0.00000 1.97978 A40 2.13691 -0.00000 0.00002 -0.00001 0.00002 2.13693 A41 2.16622 0.00000 -0.00003 0.00001 -0.00001 2.16621 A42 1.93148 0.00000 -0.00001 -0.00000 -0.00001 1.93147 A43 2.09931 0.00000 0.00000 0.00001 0.00002 2.09932 A44 2.25229 -0.00000 0.00000 -0.00001 -0.00001 2.25228 A45 1.98701 0.00000 0.00001 0.00001 0.00002 1.98702 A46 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A47 2.20598 -0.00000 -0.00001 -0.00001 -0.00002 2.20596 A48 2.11561 0.00000 -0.00000 -0.00000 -0.00000 2.11561 A49 2.09836 -0.00000 -0.00000 -0.00001 -0.00001 2.09835 A50 2.06921 0.00000 0.00001 0.00001 0.00002 2.06922 A51 2.11160 -0.00000 -0.00000 -0.00000 -0.00001 2.11159 A52 2.10063 -0.00000 -0.00000 -0.00001 -0.00001 2.10061 A53 2.07090 0.00000 0.00001 0.00001 0.00002 2.07093 A54 2.09226 -0.00000 -0.00000 -0.00001 -0.00001 2.09224 A55 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A56 2.09403 0.00000 0.00000 0.00001 0.00001 2.09404 A57 2.09602 -0.00000 -0.00000 -0.00000 -0.00001 2.09601 A58 2.09743 -0.00001 -0.00000 -0.00001 -0.00001 2.09741 A59 2.08974 0.00001 0.00001 0.00001 0.00002 2.08976 A60 2.09234 -0.00001 -0.00000 -0.00001 -0.00001 2.09232 A61 2.09386 0.00000 0.00000 0.00001 0.00001 2.09387 A62 2.09698 0.00000 0.00000 0.00000 0.00000 2.09699 A63 2.11121 0.00000 -0.00000 -0.00000 -0.00001 2.11121 A64 2.08559 -0.00000 -0.00000 -0.00001 -0.00001 2.08558 A65 2.08636 0.00000 0.00001 0.00001 0.00002 2.08638 A66 2.10078 0.00000 -0.00000 -0.00000 -0.00001 2.10077 A67 2.14912 0.00000 0.00000 0.00001 0.00001 2.14913 A68 2.03325 -0.00000 0.00000 -0.00000 -0.00000 2.03325 A69 2.09278 0.00001 0.00001 0.00002 0.00002 2.09280 A70 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09088 A71 2.09952 -0.00001 -0.00000 -0.00002 -0.00002 2.09950 A72 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 A73 2.07131 0.00001 0.00001 0.00001 0.00002 2.07133 A74 2.14771 -0.00001 -0.00001 -0.00002 -0.00003 2.14768 A75 2.05490 0.00000 0.00001 0.00001 0.00002 2.05492 A76 2.10824 -0.00000 -0.00001 -0.00000 -0.00001 2.10823 A77 2.12005 -0.00000 0.00000 -0.00001 -0.00001 2.12004 A78 2.08071 0.00000 -0.00000 0.00000 0.00000 2.08071 A79 2.11674 -0.00000 -0.00000 -0.00001 -0.00001 2.11673 A80 2.08574 0.00000 0.00000 0.00001 0.00001 2.08575 A81 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 A82 2.04395 -0.00000 -0.00000 -0.00000 -0.00001 2.04394 A83 2.15702 0.00000 -0.00000 -0.00000 -0.00000 2.15702 A84 3.14139 -0.00000 -0.00000 -0.00002 -0.00003 3.14137 A85 3.14199 0.00000 0.00007 -0.00002 0.00005 3.14204 D1 -0.00104 -0.00000 0.00000 -0.00000 0.00000 -0.00104 D2 3.11623 0.00000 0.00002 0.00004 0.00006 3.11629 D3 0.00590 0.00000 0.00000 -0.00001 -0.00001 0.00589 D4 -3.12113 0.00000 0.00002 0.00003 0.00004 -3.12109 D5 1.32456 0.00000 0.00012 0.00005 0.00017 1.32473 D6 -0.76696 0.00000 0.00010 0.00006 0.00016 -0.76680 D7 -2.87045 0.00000 0.00011 0.00007 0.00018 -2.87027 D8 -0.00387 -0.00001 0.00012 -0.00040 -0.00027 -0.00414 D9 -3.13736 -0.00001 0.00011 -0.00027 -0.00016 -3.13752 D10 0.00382 0.00001 -0.00011 0.00031 0.00020 0.00402 D11 -3.12677 0.00001 -0.00005 0.00017 0.00012 -3.12665 D12 3.13644 0.00001 -0.00009 0.00016 0.00008 3.13652 D13 0.00585 0.00000 -0.00003 0.00003 -0.00001 0.00585 D14 -1.61259 -0.00000 -0.00012 -0.00018 -0.00030 -1.61289 D15 2.51798 -0.00000 -0.00014 -0.00023 -0.00036 2.51761 D16 0.48949 -0.00000 -0.00014 -0.00021 -0.00035 0.48914 D17 1.53892 0.00000 -0.00014 -0.00002 -0.00016 1.53876 D18 -0.61370 0.00000 -0.00016 -0.00007 -0.00023 -0.61393 D19 -2.64219 0.00000 -0.00017 -0.00005 -0.00022 -2.64240 D20 0.00280 0.00001 -0.00010 0.00037 0.00027 0.00307 D21 3.13733 0.00000 -0.00002 0.00008 0.00006 3.13739 D22 -0.00061 -0.00001 0.00004 -0.00020 -0.00015 -0.00077 D23 -3.13501 0.00000 -0.00004 0.00010 0.00006 -3.13495 D24 -0.00195 -0.00000 0.00004 -0.00007 -0.00003 -0.00199 D25 3.12821 0.00000 -0.00002 0.00007 0.00005 3.12826 D26 -0.00414 0.00000 -0.00000 0.00001 0.00001 -0.00414 D27 -3.12094 0.00000 -0.00002 -0.00003 -0.00005 -3.12099 D28 0.00893 -0.00000 0.00000 -0.00001 -0.00001 0.00892 D29 3.13711 -0.00000 -0.00001 -0.00003 -0.00004 3.13707 D30 0.95940 -0.00000 0.00002 -0.00020 -0.00018 0.95922 D31 3.06579 -0.00000 0.00003 -0.00023 -0.00020 3.06559 D32 -1.09291 -0.00000 0.00004 -0.00022 -0.00018 -1.09309 D33 3.09133 0.00000 0.00005 -0.00016 -0.00011 3.09122 D34 -1.08547 0.00000 0.00006 -0.00018 -0.00013 -1.08560 D35 1.03901 0.00000 0.00006 -0.00017 -0.00011 1.03890 D36 -1.11330 0.00000 0.00005 -0.00016 -0.00012 -1.11341 D37 0.99309 -0.00000 0.00006 -0.00019 -0.00014 0.99296 D38 3.11758 -0.00000 0.00006 -0.00018 -0.00012 3.11746 D39 -1.09321 -0.00000 0.00002 -0.00001 0.00001 -1.09319 D40 1.05397 0.00000 0.00002 -0.00000 0.00002 1.05399 D41 3.10830 -0.00000 0.00002 -0.00000 0.00002 3.10832 D42 3.08995 -0.00000 0.00002 0.00000 0.00002 3.08998 D43 -1.04605 0.00000 0.00002 0.00001 0.00003 -1.04603 D44 1.00827 0.00000 0.00002 0.00001 0.00003 1.00831 D45 0.97028 -0.00000 0.00001 -0.00001 -0.00000 0.97027 D46 3.11745 0.00000 0.00001 -0.00001 0.00000 3.11745 D47 -1.11140 0.00000 0.00001 -0.00001 0.00001 -1.11140 D48 -0.01637 -0.00000 0.00001 0.00002 0.00002 -0.01635 D49 3.13483 -0.00000 0.00000 0.00002 0.00003 3.13486 D50 2.06445 -0.00000 -0.00001 0.00003 0.00002 2.06447 D51 -1.06753 -0.00000 -0.00001 0.00004 0.00003 -1.06750 D52 -2.11414 0.00000 0.00001 0.00004 0.00005 -2.11409 D53 1.03706 0.00000 0.00001 0.00005 0.00006 1.03712 D54 1.03414 -0.00000 0.00002 0.00004 0.00006 1.03420 D55 3.12631 -0.00000 0.00002 0.00004 0.00007 3.12637 D56 -1.07357 -0.00001 0.00001 0.00001 0.00003 -1.07354 D57 -1.12526 0.00000 0.00004 0.00007 0.00011 -1.12515 D58 0.96691 0.00001 0.00004 0.00007 0.00011 0.96702 D59 3.05022 0.00000 0.00003 0.00005 0.00007 3.05029 D60 3.10780 0.00000 0.00003 0.00004 0.00008 3.10787 D61 -1.08322 0.00000 0.00003 0.00005 0.00008 -1.08313 D62 1.00009 -0.00000 0.00002 0.00002 0.00005 1.00014 D63 2.32314 0.00000 -0.00018 -0.00000 -0.00018 2.32296 D64 -0.84541 0.00000 -0.00016 0.00004 -0.00012 -0.84553 D65 -1.78571 -0.00000 -0.00019 -0.00002 -0.00021 -1.78593 D66 1.32892 -0.00000 -0.00017 0.00002 -0.00015 1.32877 D67 0.27086 -0.00000 -0.00019 -0.00001 -0.00020 0.27066 D68 -2.89769 0.00000 -0.00017 0.00004 -0.00014 -2.89783 D69 -0.00952 0.00000 -0.00000 0.00001 0.00001 -0.00951 D70 -3.13664 0.00000 0.00001 0.00003 0.00004 -3.13660 D71 3.11588 0.00000 -0.00002 -0.00002 -0.00004 3.11584 D72 -0.01124 0.00000 -0.00001 -0.00001 -0.00002 -0.01126 D73 2.94363 -0.00000 -0.00014 -0.00036 -0.00050 2.94313 D74 -0.20122 -0.00000 -0.00015 -0.00035 -0.00050 -0.20172 D75 -0.21321 -0.00000 -0.00015 -0.00038 -0.00053 -0.21373 D76 2.92513 -0.00000 -0.00016 -0.00037 -0.00053 2.92460 D77 3.13199 -0.00000 -0.00002 -0.00002 -0.00003 3.13195 D78 -0.02103 0.00000 -0.00002 -0.00003 -0.00005 -0.02108 D79 -0.00640 -0.00000 -0.00001 -0.00002 -0.00003 -0.00643 D80 3.12377 0.00000 -0.00002 -0.00003 -0.00005 3.12372 D81 -3.13353 0.00000 0.00002 0.00001 0.00003 -3.13349 D82 0.00081 0.00000 0.00002 0.00001 0.00003 0.00084 D83 0.00489 0.00000 0.00001 0.00002 0.00003 0.00492 D84 3.13923 0.00000 0.00001 0.00002 0.00003 3.13926 D85 0.00386 0.00000 0.00000 0.00001 0.00002 0.00388 D86 3.13908 0.00000 -0.00000 -0.00000 -0.00000 3.13908 D87 -3.12649 -0.00000 0.00001 0.00002 0.00003 -3.12646 D88 0.00873 -0.00000 0.00001 0.00001 0.00001 0.00874 D89 3.14022 -0.00000 0.00000 -0.00001 -0.00001 3.14021 D90 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D91 0.00499 -0.00000 0.00001 0.00000 0.00001 0.00500 D92 -3.13495 0.00000 0.00001 0.00002 0.00002 -3.13493 D93 3.14149 0.00000 -0.00000 0.00001 0.00000 3.14149 D94 0.00216 0.00000 -0.00000 0.00001 0.00001 0.00217 D95 -0.00176 0.00000 -0.00000 -0.00000 -0.00001 -0.00176 D96 -3.14109 0.00000 -0.00000 -0.00000 -0.00000 -3.14109 D97 -0.00088 -0.00000 -0.00000 -0.00001 -0.00001 -0.00089 D98 -3.13522 -0.00000 -0.00000 -0.00001 -0.00001 -3.13522 D99 3.13845 -0.00000 -0.00001 -0.00001 -0.00002 3.13843 D100 0.00411 -0.00000 -0.00000 -0.00001 -0.00001 0.00410 D101 -3.13330 0.00000 -0.00000 0.00002 0.00001 -3.13328 D102 0.01083 0.00000 0.00000 0.00003 0.00003 0.01085 D103 -0.00070 0.00000 -0.00000 0.00001 0.00001 -0.00069 D104 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13974 D105 -0.00636 0.00000 -0.00001 0.00001 0.00000 -0.00635 D106 3.13467 -0.00000 0.00000 -0.00002 -0.00002 3.13465 D107 -3.13868 0.00000 -0.00001 0.00002 0.00001 -3.13867 D108 0.00234 -0.00000 -0.00000 -0.00001 -0.00001 0.00233 D109 3.14062 -0.00000 0.00000 -0.00001 -0.00000 3.14061 D110 -0.00115 -0.00000 -0.00000 -0.00000 -0.00001 -0.00116 D111 -0.00352 -0.00000 0.00000 -0.00002 -0.00002 -0.00354 D112 3.13790 -0.00000 -0.00000 -0.00002 -0.00002 3.13788 D113 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14035 D114 0.00114 -0.00000 -0.00001 -0.00000 -0.00001 0.00113 D115 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D116 -3.14028 -0.00000 -0.00000 -0.00001 -0.00001 -3.14028 D117 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14090 -0.00000 -0.00000 -0.00001 -0.00002 -3.14091 D119 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14131 D120 0.00079 -0.00000 0.00000 -0.00001 -0.00001 0.00079 D121 3.13892 -0.00000 0.00001 -0.00003 -0.00001 3.13891 D122 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D123 -0.00317 0.00000 0.00001 -0.00001 0.00000 -0.00317 D124 3.13898 0.00000 0.00000 0.00002 0.00002 3.13900 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002373 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-1.449316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934833 8.079543 6.766405 2 9 0 -1.990572 10.803435 2.725689 3 9 0 2.428927 9.270118 -0.052757 4 8 0 1.111585 8.452862 4.495877 5 7 0 1.109391 11.301936 5.051231 6 7 0 2.128260 11.115157 5.933418 7 7 0 2.619238 12.802703 4.513030 8 7 0 -0.482218 7.376039 6.522418 9 7 0 3.724398 4.027400 11.955167 10 6 0 3.005695 12.033826 5.568682 11 6 0 1.424128 12.314179 4.217672 12 6 0 -0.094328 10.482897 5.100062 13 6 0 -0.038081 9.220551 4.181550 14 6 0 -1.342505 8.367060 4.408915 15 6 0 -1.404575 7.133935 3.484455 16 6 0 -1.453083 7.926806 5.849915 17 6 0 -2.152149 7.347297 8.117092 18 6 0 -0.849769 7.042648 7.814997 19 6 0 2.953990 4.537623 11.259109 20 6 0 0.129287 6.404202 8.711950 21 6 0 -0.124198 6.267120 10.087323 22 6 0 0.795068 5.655693 10.924650 23 6 0 2.002426 5.167138 10.399917 24 6 0 2.270487 5.301751 9.029787 25 6 0 1.341866 5.914133 8.200723 26 6 0 0.089494 9.637093 2.711871 27 6 0 1.211756 9.262586 1.965628 28 6 0 1.321879 9.652232 0.642051 29 6 0 0.360700 10.409757 -0.004305 30 6 0 -0.762401 10.790923 0.724980 31 6 0 -0.871827 10.402811 2.049442 32 1 0 3.947381 12.157007 6.082058 33 1 0 0.767447 12.661660 3.435745 34 1 0 0.926173 7.981301 5.330373 35 1 0 -2.198251 9.006354 4.188509 36 1 0 -2.694801 7.176109 9.032689 37 1 0 -1.042265 6.649264 10.515191 38 1 0 0.586774 5.559435 11.982691 39 1 0 3.200088 4.925977 8.621024 40 1 0 1.551630 6.009701 7.144090 41 1 0 1.987926 8.668062 2.425004 42 1 0 0.483737 10.693079 -1.041420 43 1 0 -1.549529 11.383171 0.276240 44 1 0 -0.945226 11.109005 4.835497 45 1 0 -0.209433 10.169392 6.135957 46 1 0 -0.545880 6.481068 3.647471 47 1 0 -2.313988 6.564480 3.685602 48 1 0 -1.419176 7.436493 2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963729 0.000000 3 F 8.757189 5.440845 0.000000 4 O 4.654907 4.275761 4.805556 0.000000 5 N 5.448063 3.907227 5.649792 2.902697 0.000000 6 N 5.961857 5.229863 6.271272 3.191860 1.360600 7 N 7.631097 5.333105 5.775966 4.603741 2.195814 8 N 2.563156 5.332666 7.436076 2.794033 4.484449 9 N 9.364213 12.796828 13.166419 9.058285 10.364434 10 C 7.236074 5.878704 6.290574 4.190688 2.097472 11 C 6.590047 4.021012 5.339710 3.883923 1.348523 12 C 4.076920 3.055508 5.864230 2.437276 1.456760 13 C 4.046547 2.904699 4.900810 1.417702 2.530850 14 C 2.859359 3.031363 5.911491 2.457128 3.877868 15 C 3.742601 3.792670 5.636567 3.015560 5.113419 16 C 1.748962 4.280733 7.191385 2.947486 4.312270 17 C 1.724278 6.406108 9.561900 4.998743 5.972966 18 C 2.553857 6.430086 8.809826 4.105140 5.442265 19 C 8.210227 11.684535 12.273162 8.029001 9.364627 20 C 3.997592 7.725436 9.503784 4.789278 6.192678 21 C 4.713071 8.846194 10.879231 6.129347 7.227264 22 C 6.089188 10.073828 11.672063 7.018081 8.153277 23 C 6.786828 10.325001 11.237204 6.815223 8.187900 24 C 6.319366 9.389718 9.912903 5.641710 7.292412 25 C 5.003641 8.061415 8.975760 4.497117 6.245140 26 C 5.292614 2.384789 3.640163 2.372710 3.047047 27 C 6.453004 3.634118 2.356998 2.658542 3.700050 28 C 7.622379 4.079111 1.361736 4.041619 4.712488 29 C 7.882446 3.624407 2.361924 4.964364 5.187964 30 C 6.969208 2.347636 3.619709 4.816432 4.741433 31 C 5.648302 1.367260 4.073967 3.704223 3.707343 32 H 8.028631 6.953895 6.948078 4.927312 3.138143 33 H 6.767272 3.400566 5.141276 4.353883 2.139058 34 H 4.120583 4.822470 5.735627 0.976284 3.337380 35 H 2.836738 2.326471 6.282410 3.369843 4.117582 36 H 2.451499 7.309698 10.638740 6.058163 6.880867 37 H 4.436317 8.878782 11.428017 6.642603 7.492118 38 H 6.779549 10.946887 12.728500 8.043614 9.016351 39 H 7.142957 9.810323 9.731430 5.815290 7.600480 40 H 4.955325 7.419525 7.949502 3.629835 5.708186 41 H 6.589969 4.525337 2.587711 2.258938 3.821805 42 H 8.915118 4.508380 2.605002 6.006199 6.154880 43 H 7.413182 2.555467 4.516784 5.785635 5.465985 44 H 4.106651 2.374324 6.217832 3.376523 2.074901 45 H 3.491810 3.899281 6.787475 2.716878 2.049045 46 H 4.241458 4.649696 5.506357 2.712002 5.286893 47 H 3.488870 4.358299 6.617481 3.994631 6.002330 48 H 4.632556 3.427322 4.936138 3.417547 5.307842 6 7 8 9 10 6 N 0.000000 7 N 2.259728 0.000000 8 N 4.598100 6.565466 0.000000 9 N 9.436389 11.559097 7.643545 0.000000 10 C 1.321694 1.361955 5.896620 10.266771 0.000000 11 C 2.208447 1.324455 5.773321 11.568526 2.098852 12 C 2.456447 3.617948 3.438913 10.161132 3.497875 13 C 3.369215 4.472476 3.013161 10.077410 4.370724 14 C 4.682132 5.948208 2.487792 10.072342 5.804918 15 C 5.859051 7.027373 3.184113 10.378339 6.914001 16 C 4.795683 6.491951 1.303144 8.904257 6.068559 17 C 6.106317 8.094248 2.309217 7.764428 7.420331 18 C 5.384639 7.491010 1.384560 6.867004 6.694953 19 C 8.503457 10.673949 6.503874 1.156872 9.411519 20 C 5.823163 8.048080 2.472338 5.393744 7.060206 21 C 6.769931 9.017373 3.750524 4.828756 7.966759 22 C 7.516353 9.773240 4.895988 3.506320 8.617067 23 C 7.439381 9.661146 5.107612 2.585149 8.455695 24 C 6.588128 8.762819 4.262271 3.506520 7.605302 25 C 5.727979 7.917269 2.877700 4.830329 6.866338 26 C 4.088961 4.434508 4.467604 11.407003 4.733912 27 C 4.473852 4.582869 5.214685 11.554715 4.886715 28 C 5.548780 5.156848 6.558546 12.860693 5.725287 29 C 6.235255 5.588694 7.246521 13.967030 6.379011 30 C 5.965640 5.461874 6.734257 13.856180 6.261374 31 C 4.959156 4.900641 5.414855 12.644942 5.484563 32 H 2.101606 2.154701 6.532451 10.031632 1.079584 33 H 3.237569 2.146990 6.247160 12.484974 3.154893 34 H 3.410239 5.174981 1.941875 8.206784 4.561157 35 H 5.119615 6.142131 3.324128 10.963063 6.176691 36 H 6.955825 8.962415 3.352157 7.724078 8.251813 37 H 7.140664 9.343305 4.096839 5.627502 8.357478 38 H 8.356790 10.601493 5.852980 3.491788 9.429126 39 H 6.832130 8.902573 4.895541 3.492686 7.737964 40 H 5.278628 7.362549 2.527824 5.638875 6.394239 41 H 4.279829 4.674791 4.955778 10.741280 4.716666 42 H 7.178507 6.313700 8.315496 14.961433 7.200787 43 H 6.752897 6.110981 7.497399 14.775623 7.013085 44 H 3.263707 3.959545 4.122513 11.074485 4.123424 45 H 2.529882 4.191610 2.833123 9.330719 3.759649 46 H 5.818192 7.122516 3.011701 9.657825 6.865701 47 H 6.744991 7.996048 3.472972 10.549151 7.858674 48 H 6.192474 7.029781 4.192605 11.344038 7.108220 11 12 13 14 15 11 C 0.000000 12 C 2.537304 0.000000 13 C 3.421973 1.562161 0.000000 14 C 4.823959 2.551940 1.575329 0.000000 15 C 5.947613 3.942396 2.589829 1.542425 0.000000 16 C 5.494688 2.990334 2.541544 1.510805 2.495275 17 C 7.257076 4.813428 4.844260 3.930142 4.697416 18 C 6.774983 4.447120 4.313240 3.687581 4.366892 19 C 10.601752 9.086935 8.998563 8.947045 9.283490 20 C 7.536774 5.452659 5.337073 4.953291 5.496540 21 C 8.568374 6.530424 6.603660 6.175624 6.781490 22 C 9.471785 7.617005 7.672793 7.373977 7.898110 23 C 9.467564 7.793724 7.698176 7.571008 7.956103 24 C 8.546749 6.919492 6.647697 6.618329 6.900268 25 C 7.538703 5.705292 5.384274 5.253618 5.592320 26 C 3.348951 2.540203 1.532886 2.558039 3.015780 27 C 3.798556 3.608281 2.544439 3.646350 3.699079 28 C 4.458866 4.750738 3.816267 4.789559 4.674894 29 C 4.752136 5.125131 4.369739 5.152672 5.100848 30 C 4.393190 4.436501 3.865046 4.447809 4.626083 31 C 3.691336 3.149159 2.576579 3.151656 3.609520 32 H 3.141249 4.483567 5.302699 6.719077 7.786028 33 H 1.078602 2.873955 3.611971 4.882883 5.939343 34 H 4.501099 2.711540 1.945590 2.478869 3.091575 35 H 4.905526 2.727196 2.170774 1.090678 2.152107 36 H 8.157801 5.758721 5.896732 4.962495 5.696435 37 H 8.822307 6.702160 6.909045 6.350399 7.056729 38 H 10.325853 8.489697 8.640139 8.304634 8.869303 39 H 8.782316 7.357290 6.974097 7.086470 7.243089 40 H 6.951735 5.186204 4.649019 4.627563 4.836940 41 H 4.101915 3.845173 2.737774 3.888223 3.871053 42 H 5.583042 6.172207 5.451610 6.200942 6.059437 43 H 5.024371 5.118336 4.713051 5.120428 5.326317 44 H 2.729100 1.089050 2.194725 2.803224 4.223446 45 H 3.308844 1.088399 2.179304 2.741336 4.203906 46 H 6.183142 4.281187 2.836876 2.184347 1.090948 47 H 6.878637 4.720337 3.532765 2.171694 1.091683 48 H 5.920262 4.258104 2.852402 2.182444 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442257 0.000000 18 C 2.237694 1.371228 0.000000 19 C 7.756819 6.621118 5.710135 0.000000 20 C 3.607418 2.539338 1.473326 4.236872 0.000000 21 C 4.740899 3.026743 2.508258 3.720146 1.405239 22 C 5.997089 4.407947 3.781412 2.454158 2.428904 23 C 6.344985 5.217746 4.281865 1.428277 2.808596 24 C 5.555850 4.957518 3.773915 2.453761 2.429230 25 C 4.169999 3.777445 2.495114 3.721216 1.404232 26 C 3.892550 6.283673 5.801315 10.356892 6.815725 27 C 4.896260 7.268061 6.587347 10.570215 7.406413 28 C 6.148117 8.559079 7.935814 11.897265 8.780389 29 C 6.612620 9.036048 8.599078 12.964243 9.595370 30 C 5.911443 8.272441 8.020320 12.801687 9.155878 31 C 4.572970 6.913159 6.673291 11.569584 7.834546 32 H 6.863928 8.029878 7.223046 9.265187 7.388432 33 H 5.760019 7.660386 7.305240 11.488515 8.209833 34 H 2.435929 4.200456 3.195058 7.149886 3.815407 35 H 2.116830 4.264782 4.338890 9.823876 5.714031 36 H 3.497923 1.078005 2.214662 6.620227 2.945198 37 H 4.854450 2.733125 2.735480 4.580666 2.164317 38 H 6.883052 5.063694 4.651155 2.677945 3.408911 39 H 6.191608 5.896031 4.640185 2.677849 3.409286 40 H 3.791897 4.056338 2.698855 4.589881 2.153340 41 H 4.911214 7.161321 6.304484 9.799756 6.935798 42 H 7.674245 10.100520 9.671609 13.974792 10.660597 43 H 6.559086 8.839140 8.727122 13.702796 9.938297 44 H 3.378365 5.135755 5.042002 9.982471 6.190043 45 H 2.580247 3.957684 3.606346 8.244438 4.574617 46 H 2.786383 4.827832 4.216159 8.600180 5.109863 47 H 2.698395 4.503010 4.407322 9.445514 5.591015 48 H 3.448818 5.728582 5.423077 10.264992 6.545777 21 22 23 24 25 21 C 0.000000 22 C 1.385645 0.000000 23 C 2.414582 1.404188 0.000000 24 C 2.790132 2.427477 1.402581 0.000000 25 C 2.415202 2.790261 2.414704 1.387334 0.000000 26 C 8.111700 9.154186 9.096475 7.966680 6.749546 27 C 8.758968 9.666819 9.409308 8.167709 7.078522 28 C 10.137222 11.044533 10.760816 9.496349 8.432515 29 C 10.919593 11.926100 11.765550 10.552433 9.407221 30 C 10.417560 11.525171 11.527169 10.406692 9.170483 31 C 9.070304 10.202107 10.266647 9.198922 7.930128 32 H 8.204308 8.697981 8.443046 7.648243 7.088788 33 H 9.269771 10.255147 10.304985 9.365933 8.280344 34 H 5.164326 6.059833 5.897297 4.761600 3.561586 35 H 6.826500 8.097067 8.424183 7.558550 6.179978 36 H 2.923442 4.250926 5.288593 5.307289 4.310386 37 H 1.082567 2.128528 3.388234 3.872537 3.403124 38 H 2.144462 1.082636 2.159431 3.408949 3.872887 39 H 3.872929 3.409297 2.158012 1.082797 2.146181 40 H 3.396658 3.871737 3.393161 2.138645 1.081484 41 H 8.302815 9.096223 8.709531 7.418561 6.431210 42 H 11.991982 12.986879 12.796353 11.562357 10.439920 43 H 11.156294 12.316241 12.399366 11.322578 10.053257 44 H 7.190244 8.357333 8.657783 7.852202 6.598653 45 H 5.554123 6.656883 6.935144 6.182086 4.977651 46 H 6.457188 7.445584 7.335925 6.188056 4.961563 47 H 6.772417 7.930696 8.103457 7.153475 5.845899 48 H 7.847459 8.951329 8.959720 7.851424 6.570354 26 27 28 29 30 26 C 0.000000 27 C 1.398788 0.000000 28 C 2.408974 1.384127 0.000000 29 C 2.836931 2.433297 1.384011 0.000000 30 C 2.450466 2.787887 2.376492 1.392300 0.000000 31 C 1.396164 2.376648 2.712280 2.395214 1.384487 32 H 5.708890 5.727679 6.539177 7.277430 7.262680 33 H 3.183020 3.729927 4.143522 4.131640 3.631575 34 H 3.209086 3.611753 4.992891 5.888629 5.652867 35 H 2.795007 4.078603 5.038435 5.108567 4.152394 36 H 7.332222 8.340140 9.626407 10.072727 9.263859 37 H 8.432070 9.219820 10.587062 11.259193 10.633903 38 H 10.140152 10.697919 12.078968 12.933089 12.486984 39 H 8.172423 8.188647 9.461985 10.608028 10.604075 40 H 5.911039 6.124806 7.456361 8.478111 8.331854 41 H 2.150665 1.080243 2.142692 3.403367 3.867935 42 H 3.918894 3.408616 2.149400 1.082136 2.163932 43 H 3.415770 3.869833 3.372677 2.162225 1.082449 44 H 2.783335 4.037076 4.984670 5.061430 4.126857 45 H 3.478083 4.498190 5.726724 6.171356 5.474554 46 H 3.352543 3.695230 4.751564 5.439849 5.211783 47 H 4.020675 4.761193 5.658352 5.962846 5.388462 48 H 2.682288 3.236966 3.955022 4.238489 3.822585 31 32 33 34 35 31 C 0.000000 32 H 6.524106 0.000000 33 H 3.116321 4.167689 0.000000 34 H 4.456571 5.208574 5.051789 0.000000 35 H 2.878385 7.161071 4.766894 3.480893 0.000000 36 H 7.905731 8.811024 8.567626 5.240890 5.202158 37 H 9.262131 8.653581 9.462691 5.703631 6.849751 38 H 11.146983 9.467793 11.114159 7.087592 8.965874 39 H 9.474275 7.700168 9.625261 5.033297 8.089421 40 H 7.150385 6.682582 7.656064 2.750995 5.637109 41 H 3.365797 5.420909 4.296510 3.168617 4.555049 42 H 3.387512 8.055052 4.899062 6.938966 6.114757 43 H 2.136500 8.032582 4.121333 6.576175 4.623412 44 H 2.875100 5.156532 2.702460 3.678256 2.531759 45 H 4.146427 4.607887 3.802215 2.593512 3.016721 46 H 4.247353 7.637597 6.322134 2.692545 3.065962 47 H 4.414707 8.730642 6.836174 3.900166 2.495809 48 H 3.041100 8.023389 5.751747 3.764726 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.281722 0.000000 38 H 4.699455 2.448479 0.000000 39 H 6.323154 4.955314 4.304821 0.000000 40 H 4.791607 4.301355 4.954366 2.464387 0.000000 41 H 8.235009 8.871794 10.147718 7.339155 5.433876 42 H 11.133726 12.338411 13.999728 11.575874 9.490891 43 H 9.781943 11.291736 13.248422 11.571068 9.255200 44 H 6.012080 7.222024 9.177533 8.351267 6.129175 45 H 4.850552 5.680018 7.487986 6.730066 4.628250 46 H 5.839650 6.887689 8.462163 6.417695 4.104641 47 H 5.395410 6.947500 8.846819 7.579453 5.216505 48 H 6.723647 8.125905 9.933823 8.117336 5.746716 41 42 43 44 45 41 H 0.000000 42 H 4.287117 0.000000 43 H 4.950009 2.519251 0.000000 44 H 4.513542 6.062432 4.607296 0.000000 45 H 4.566569 7.229763 6.132324 1.765066 0.000000 46 H 3.563362 6.386459 6.033500 4.794651 4.462005 47 H 4.951831 6.871487 5.952137 4.883490 4.840328 48 H 3.622877 5.130394 4.501011 4.412271 4.756018 46 47 48 46 H 0.000000 47 H 1.770485 0.000000 48 H 1.772689 1.766879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256805 0.0705549 0.0648355 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 3100.7172935574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.chk" B after Tr= 0.000284 0.000125 -0.000164 Rot= 1.000000 -0.000006 0.000003 -0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3138 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3176 1525. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694217 A.U. after 8 cycles NFock= 8 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 -0.000003388 0.000002384 0.000004284 2 9 -0.000000484 0.000000824 0.000002158 3 9 -0.000011130 0.000003088 0.000006022 4 8 -0.000000904 0.000000849 0.000004718 5 7 0.000005854 0.000007666 0.000005307 6 7 0.000007007 -0.000007478 -0.000005185 7 7 0.000000940 0.000001363 -0.000015446 8 7 -0.000001950 -0.000001733 0.000003214 9 7 0.000007342 -0.000007046 0.000005400 10 6 -0.000012151 -0.000006954 0.000015084 11 6 0.000014419 0.000007748 -0.000002561 12 6 -0.000006256 -0.000005789 0.000000174 13 6 0.000017890 0.000007136 -0.000006994 14 6 -0.000022692 -0.000008493 0.000002125 15 6 0.000005481 0.000004071 -0.000000615 16 6 0.000008567 0.000005560 -0.000003431 17 6 -0.000002162 -0.000000182 -0.000003850 18 6 0.000003132 0.000004410 -0.000002246 19 6 -0.000008692 0.000003092 -0.000012698 20 6 -0.000002468 -0.000000751 0.000002445 21 6 -0.000001869 0.000001950 0.000000177 22 6 0.000003447 -0.000003883 0.000005225 23 6 -0.000002088 -0.000000962 0.000001502 24 6 0.000005884 -0.000004029 -0.000003641 25 6 0.000001786 -0.000002399 -0.000001789 26 6 -0.000011452 0.000005712 0.000002074 27 6 -0.000005633 0.000005462 -0.000002787 28 6 0.000020693 -0.000009052 -0.000006476 29 6 -0.000013799 0.000005318 0.000005203 30 6 0.000002839 0.000001571 -0.000006673 31 6 0.000006200 -0.000004686 0.000008093 32 1 0.000001525 -0.000001296 -0.000002644 33 1 -0.000001503 -0.000001873 0.000003561 34 1 0.000002420 -0.000004211 0.000003538 35 1 0.000000248 -0.000000643 0.000001913 36 1 0.000001628 0.000001067 0.000001312 37 1 0.000002099 -0.000001310 -0.000001176 38 1 0.000000254 -0.000000617 -0.000001995 39 1 -0.000001828 -0.000001844 -0.000001747 40 1 -0.000001522 -0.000000183 -0.000001313 41 1 -0.000000107 -0.000001605 -0.000002478 42 1 -0.000001644 0.000001646 -0.000001072 43 1 0.000000708 0.000001769 0.000000670 44 1 0.000001383 -0.000000458 0.000002036 45 1 0.000001740 0.000000917 -0.000001407 46 1 -0.000004000 -0.000000492 -0.000000884 47 1 -0.000002658 0.000002144 0.000000870 48 1 -0.000003102 0.000002222 0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022692 RMS 0.000005700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014071 RMS 0.000002720 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.02D-08 DEPred=-1.45D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.55D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00127 0.00158 0.00231 0.00319 0.00365 Eigenvalues --- 0.00736 0.00850 0.01242 0.01544 0.01602 Eigenvalues --- 0.01761 0.01840 0.01937 0.02041 0.02056 Eigenvalues --- 0.02113 0.02120 0.02143 0.02158 0.02159 Eigenvalues --- 0.02161 0.02188 0.02193 0.02203 0.02228 Eigenvalues --- 0.02237 0.02257 0.02274 0.02285 0.02350 Eigenvalues --- 0.02446 0.02454 0.02616 0.02738 0.03784 Eigenvalues --- 0.04328 0.04435 0.05028 0.05262 0.05394 Eigenvalues --- 0.05441 0.05570 0.05919 0.06108 0.06183 Eigenvalues --- 0.07194 0.08152 0.08602 0.09736 0.12797 Eigenvalues --- 0.14720 0.15770 0.15936 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16012 0.16061 0.16140 0.16919 0.17480 Eigenvalues --- 0.18119 0.19202 0.20791 0.22030 0.22123 Eigenvalues --- 0.22418 0.22792 0.22963 0.23245 0.23616 Eigenvalues --- 0.23994 0.24391 0.24538 0.24731 0.24935 Eigenvalues --- 0.24991 0.25056 0.25321 0.25399 0.25734 Eigenvalues --- 0.27150 0.28163 0.28342 0.28769 0.29327 Eigenvalues --- 0.30310 0.32134 0.34149 0.34587 0.34719 Eigenvalues --- 0.34754 0.34838 0.35070 0.35156 0.35460 Eigenvalues --- 0.35616 0.35646 0.35679 0.35696 0.35714 Eigenvalues --- 0.35792 0.35977 0.36143 0.36245 0.36710 Eigenvalues --- 0.37120 0.37712 0.41025 0.41458 0.41834 Eigenvalues --- 0.42179 0.42834 0.44277 0.45193 0.45813 Eigenvalues --- 0.46317 0.46388 0.46454 0.46707 0.47296 Eigenvalues --- 0.47652 0.48167 0.48844 0.49384 0.50173 Eigenvalues --- 0.51323 0.51453 0.53148 0.54403 0.59263 Eigenvalues --- 0.63757 0.64342 1.30477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.56309043D-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: 1.21234 -0.07343 -0.13890 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019670 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30506 0.00000 -0.00001 0.00002 0.00001 3.30507 R2 3.25841 -0.00000 0.00000 -0.00001 -0.00000 3.25841 R3 2.58375 0.00000 0.00000 0.00000 0.00000 2.58375 R4 2.57331 -0.00001 -0.00001 -0.00003 -0.00004 2.57327 R5 2.67907 0.00001 -0.00000 0.00000 -0.00000 2.67907 R6 1.84491 0.00000 -0.00000 0.00000 0.00000 1.84491 R7 2.57116 -0.00000 -0.00000 -0.00001 -0.00001 2.57116 R8 2.54834 0.00001 0.00000 0.00001 0.00001 2.54835 R9 2.75288 0.00001 0.00000 0.00002 0.00002 2.75289 R10 2.49764 -0.00001 0.00000 -0.00001 -0.00001 2.49763 R11 2.57372 0.00001 -0.00000 0.00002 0.00002 2.57374 R12 2.50286 -0.00001 -0.00000 -0.00001 -0.00001 2.50284 R13 2.46258 0.00000 0.00001 -0.00000 0.00001 2.46259 R14 2.61644 -0.00000 -0.00000 -0.00001 -0.00001 2.61643 R15 2.18617 0.00001 0.00000 0.00001 0.00001 2.18618 R16 2.04012 -0.00000 -0.00000 -0.00000 -0.00000 2.04011 R17 2.03826 -0.00000 -0.00000 -0.00000 -0.00000 2.03826 R18 2.95206 -0.00000 0.00000 -0.00001 -0.00000 2.95205 R19 2.05801 -0.00000 -0.00000 -0.00000 -0.00000 2.05800 R20 2.05678 -0.00000 -0.00000 -0.00001 -0.00001 2.05677 R21 2.97694 0.00001 0.00001 0.00006 0.00007 2.97701 R22 2.89673 -0.00000 0.00000 -0.00000 -0.00000 2.89673 R23 2.91476 -0.00000 -0.00000 -0.00001 -0.00001 2.91475 R24 2.85501 -0.00000 -0.00000 -0.00001 -0.00001 2.85499 R25 2.06108 -0.00000 -0.00000 -0.00001 -0.00001 2.06107 R26 2.06159 -0.00000 -0.00000 -0.00000 -0.00001 2.06159 R27 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R28 2.06179 -0.00000 -0.00000 -0.00000 -0.00000 2.06178 R29 2.59124 0.00000 -0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78418 0.00000 0.00000 0.00001 0.00001 2.78419 R32 2.69905 -0.00000 -0.00000 -0.00001 -0.00001 2.69904 R33 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R34 2.65361 0.00000 0.00000 0.00001 0.00001 2.65362 R35 2.61849 0.00000 0.00000 0.00000 0.00001 2.61849 R36 2.04575 -0.00000 0.00000 -0.00001 -0.00001 2.04575 R37 2.65353 0.00000 0.00000 0.00000 0.00000 2.65354 R38 2.04589 -0.00000 -0.00000 -0.00000 -0.00000 2.04588 R39 2.65049 0.00000 0.00000 0.00001 0.00001 2.65050 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 -0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 -0.00000 0.00001 0.00000 2.64333 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63835 R45 2.61562 -0.00000 0.00000 0.00000 0.00000 2.61562 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61540 0.00001 0.00000 0.00002 0.00002 2.61542 R48 2.63107 -0.00001 -0.00000 -0.00002 -0.00002 2.63105 R49 2.04494 0.00000 0.00000 0.00000 0.00001 2.04495 R50 2.61630 0.00000 -0.00000 0.00001 0.00001 2.61631 R51 2.04553 -0.00000 -0.00000 -0.00000 -0.00000 2.04553 A1 1.55962 -0.00000 0.00000 -0.00000 -0.00000 1.55962 A2 1.87241 0.00001 0.00000 0.00003 0.00003 1.87244 A3 1.90610 0.00000 -0.00000 0.00000 0.00000 1.90610 A4 2.11747 -0.00001 -0.00002 -0.00002 -0.00004 2.11743 A5 2.25958 0.00000 0.00002 0.00002 0.00004 2.25962 A6 1.79547 -0.00000 0.00000 -0.00000 -0.00000 1.79547 A7 1.79329 -0.00001 0.00000 -0.00001 -0.00001 1.79328 A8 1.96684 -0.00000 -0.00000 0.00000 -0.00000 1.96684 A9 2.00195 0.00001 -0.00000 0.00001 0.00001 2.00195 A10 2.12604 -0.00000 -0.00000 0.00001 0.00001 2.12605 A11 2.15517 -0.00000 0.00000 -0.00002 -0.00001 2.15516 A12 1.92797 0.00000 -0.00000 0.00000 0.00000 1.92797 A13 2.15057 -0.00000 -0.00000 -0.00004 -0.00004 2.15053 A14 2.20459 0.00000 0.00000 0.00003 0.00004 2.20463 A15 1.98763 -0.00000 -0.00001 0.00000 -0.00000 1.98763 A16 1.89044 0.00000 0.00002 0.00001 0.00003 1.89047 A17 1.85588 -0.00000 -0.00002 -0.00001 -0.00003 1.85585 A18 1.92823 0.00000 0.00001 -0.00000 0.00001 1.92824 A19 1.90780 0.00000 -0.00001 -0.00000 -0.00001 1.90779 A20 1.89039 -0.00000 -0.00000 -0.00001 -0.00001 1.89039 A21 1.91390 -0.00000 -0.00001 0.00001 -0.00000 1.91389 A22 1.92421 0.00000 -0.00000 0.00001 0.00000 1.92421 A23 1.86735 0.00000 -0.00001 0.00006 0.00005 1.86740 A24 1.89983 -0.00000 0.00001 -0.00003 -0.00001 1.89982 A25 1.92532 -0.00000 0.00001 -0.00003 -0.00002 1.92530 A26 1.93319 -0.00000 -0.00000 -0.00001 -0.00002 1.93317 A27 1.96055 -0.00000 -0.00000 -0.00001 -0.00001 1.96054 A28 1.93493 -0.00000 -0.00001 -0.00002 -0.00003 1.93490 A29 1.87858 0.00000 0.00001 0.00001 0.00002 1.87859 A30 1.91320 0.00001 0.00001 0.00004 0.00005 1.91324 A31 1.89221 -0.00000 -0.00000 -0.00001 -0.00001 1.89220 A32 1.88191 -0.00000 0.00000 -0.00001 -0.00000 1.88191 A33 1.93607 0.00000 0.00001 0.00003 0.00004 1.93611 A34 1.91784 -0.00000 -0.00001 -0.00002 -0.00002 1.91782 A35 1.93332 -0.00000 -0.00000 -0.00002 -0.00002 1.93330 A36 1.89230 -0.00000 -0.00000 -0.00000 -0.00000 1.89230 A37 1.89657 0.00000 0.00000 0.00001 0.00001 1.89658 A38 1.88653 0.00000 0.00000 -0.00001 -0.00001 1.88652 A39 1.97978 0.00000 0.00000 -0.00000 -0.00000 1.97977 A40 2.13693 -0.00000 0.00002 -0.00002 -0.00000 2.13692 A41 2.16621 0.00000 -0.00002 0.00002 0.00001 2.16621 A42 1.93147 0.00000 -0.00000 0.00000 -0.00000 1.93147 A43 2.09932 -0.00000 0.00000 0.00000 0.00001 2.09933 A44 2.25228 -0.00000 0.00000 -0.00001 -0.00001 2.25228 A45 1.98702 -0.00000 0.00000 0.00000 0.00000 1.98703 A46 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09012 A47 2.20596 -0.00000 -0.00001 -0.00000 -0.00001 2.20595 A48 2.11561 0.00000 -0.00000 0.00001 0.00001 2.11561 A49 2.09835 -0.00000 -0.00000 -0.00001 -0.00001 2.09833 A50 2.06922 0.00000 0.00000 0.00000 0.00001 2.06923 A51 2.11159 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A52 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A53 2.07093 0.00000 0.00000 0.00000 0.00001 2.07093 A54 2.09224 -0.00000 -0.00000 -0.00001 -0.00001 2.09223 A55 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A56 2.09404 0.00000 0.00000 0.00001 0.00001 2.09406 A57 2.09601 -0.00000 -0.00000 -0.00001 -0.00001 2.09600 A58 2.09741 -0.00000 -0.00000 -0.00001 -0.00001 2.09740 A59 2.08976 0.00000 0.00000 0.00001 0.00002 2.08978 A60 2.09232 -0.00000 -0.00000 -0.00001 -0.00001 2.09231 A61 2.09387 0.00000 0.00000 0.00001 0.00001 2.09388 A62 2.09699 0.00000 0.00000 0.00000 0.00000 2.09699 A63 2.11121 0.00000 -0.00000 0.00000 0.00000 2.11121 A64 2.08558 -0.00000 -0.00000 -0.00001 -0.00001 2.08556 A65 2.08638 0.00000 0.00000 0.00001 0.00001 2.08639 A66 2.10077 0.00001 -0.00000 0.00002 0.00002 2.10079 A67 2.14913 -0.00000 0.00000 -0.00001 -0.00001 2.14912 A68 2.03325 -0.00000 0.00000 -0.00001 -0.00001 2.03324 A69 2.09280 0.00000 0.00000 0.00002 0.00002 2.09282 A70 2.09088 0.00000 -0.00000 0.00000 0.00000 2.09089 A71 2.09950 -0.00000 -0.00000 -0.00002 -0.00003 2.09948 A72 2.06417 0.00000 0.00000 0.00001 0.00001 2.06419 A73 2.07133 0.00000 0.00000 0.00002 0.00002 2.07135 A74 2.14768 -0.00001 -0.00001 -0.00003 -0.00003 2.14765 A75 2.05492 0.00000 0.00000 0.00001 0.00001 2.05493 A76 2.10823 -0.00000 -0.00000 -0.00000 -0.00001 2.10822 A77 2.12004 -0.00000 -0.00000 -0.00001 -0.00001 2.12004 A78 2.08071 0.00000 -0.00000 0.00000 -0.00000 2.08071 A79 2.11673 -0.00000 -0.00000 -0.00001 -0.00001 2.11672 A80 2.08575 0.00000 0.00000 0.00001 0.00001 2.08576 A81 2.08223 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A82 2.04394 0.00000 -0.00000 -0.00000 -0.00000 2.04394 A83 2.15702 0.00000 -0.00000 0.00000 0.00000 2.15702 A84 3.14137 -0.00000 -0.00001 -0.00001 -0.00001 3.14136 A85 3.14204 -0.00000 0.00004 -0.00005 -0.00001 3.14203 D1 -0.00104 -0.00000 0.00000 0.00001 0.00001 -0.00102 D2 3.11629 -0.00000 0.00002 -0.00003 -0.00001 3.11628 D3 0.00589 0.00000 -0.00000 0.00001 0.00000 0.00590 D4 -3.12109 0.00000 0.00001 -0.00001 0.00000 -3.12109 D5 1.32473 -0.00000 0.00010 -0.00004 0.00007 1.32479 D6 -0.76680 0.00000 0.00009 -0.00001 0.00008 -0.76672 D7 -2.87027 -0.00000 0.00010 -0.00003 0.00007 -2.87020 D8 -0.00414 0.00000 0.00000 0.00004 0.00004 -0.00410 D9 -3.13752 0.00000 0.00001 0.00001 0.00002 -3.13750 D10 0.00402 -0.00000 -0.00001 0.00005 0.00004 0.00405 D11 -3.12665 -0.00000 -0.00000 0.00000 0.00000 -3.12665 D12 3.13652 0.00000 -0.00002 0.00008 0.00006 3.13658 D13 0.00585 0.00000 -0.00001 0.00004 0.00003 0.00587 D14 -1.61289 0.00000 -0.00019 0.00005 -0.00014 -1.61303 D15 2.51761 0.00000 -0.00021 0.00004 -0.00018 2.51744 D16 0.48914 0.00000 -0.00021 0.00004 -0.00017 0.48896 D17 1.53876 -0.00000 -0.00017 0.00001 -0.00017 1.53859 D18 -0.61393 -0.00000 -0.00020 -0.00000 -0.00021 -0.61413 D19 -2.64240 -0.00000 -0.00020 0.00000 -0.00020 -2.64261 D20 0.00307 -0.00001 0.00001 -0.00012 -0.00011 0.00296 D21 3.13739 0.00000 0.00000 0.00002 0.00002 3.13741 D22 -0.00077 0.00000 -0.00001 0.00015 0.00013 -0.00064 D23 -3.13495 -0.00000 -0.00001 0.00000 -0.00000 -3.13496 D24 -0.00199 -0.00000 0.00001 -0.00011 -0.00010 -0.00208 D25 3.12826 -0.00000 0.00001 -0.00007 -0.00006 3.12820 D26 -0.00414 -0.00000 0.00000 -0.00003 -0.00003 -0.00416 D27 -3.12099 0.00000 -0.00002 0.00002 -0.00000 -3.12099 D28 0.00892 0.00000 -0.00001 0.00004 0.00003 0.00895 D29 3.13707 -0.00000 -0.00001 -0.00002 -0.00003 3.13705 D30 0.95922 0.00000 -0.00005 -0.00004 -0.00009 0.95913 D31 3.06559 0.00000 -0.00005 -0.00005 -0.00010 3.06549 D32 -1.09309 -0.00000 -0.00004 -0.00010 -0.00014 -1.09323 D33 3.09122 0.00000 -0.00002 -0.00002 -0.00005 3.09117 D34 -1.08560 0.00000 -0.00002 -0.00003 -0.00005 -1.08565 D35 1.03890 -0.00000 -0.00001 -0.00008 -0.00009 1.03881 D36 -1.11341 0.00000 -0.00002 -0.00003 -0.00005 -1.11346 D37 0.99296 0.00000 -0.00002 -0.00004 -0.00006 0.99290 D38 3.11746 -0.00000 -0.00001 -0.00009 -0.00010 3.11736 D39 -1.09319 -0.00000 0.00001 -0.00005 -0.00004 -1.09323 D40 1.05399 -0.00000 0.00001 -0.00002 -0.00001 1.05397 D41 3.10832 -0.00000 0.00001 -0.00004 -0.00003 3.10829 D42 3.08998 -0.00000 0.00002 -0.00004 -0.00003 3.08995 D43 -1.04603 0.00000 0.00001 -0.00002 -0.00000 -1.04603 D44 1.00831 -0.00000 0.00002 -0.00003 -0.00001 1.00829 D45 0.97027 0.00000 -0.00000 0.00002 0.00001 0.97029 D46 3.11745 0.00000 -0.00000 0.00004 0.00004 3.11749 D47 -1.11140 0.00000 0.00000 0.00003 0.00003 -1.11137 D48 -0.01635 0.00000 0.00002 -0.00004 -0.00002 -0.01637 D49 3.13486 0.00000 0.00001 -0.00002 -0.00000 3.13486 D50 2.06447 0.00000 0.00001 -0.00001 -0.00000 2.06447 D51 -1.06750 0.00000 0.00000 0.00001 0.00001 -1.06749 D52 -2.11409 -0.00000 0.00003 -0.00007 -0.00004 -2.11413 D53 1.03712 -0.00000 0.00002 -0.00005 -0.00003 1.03709 D54 1.03420 -0.00000 0.00001 0.00004 0.00005 1.03425 D55 3.12637 -0.00000 0.00001 0.00004 0.00006 3.12643 D56 -1.07354 -0.00000 0.00001 0.00001 0.00002 -1.07352 D57 -1.12515 0.00000 0.00002 0.00004 0.00007 -1.12509 D58 0.96702 0.00000 0.00002 0.00005 0.00008 0.96710 D59 3.05029 0.00000 0.00002 0.00002 0.00004 3.05033 D60 3.10787 0.00000 0.00002 0.00004 0.00006 3.10793 D61 -1.08313 0.00000 0.00002 0.00004 0.00006 -1.08307 D62 1.00014 -0.00000 0.00001 0.00001 0.00002 1.00016 D63 2.32296 -0.00000 -0.00011 -0.00003 -0.00015 2.32281 D64 -0.84553 -0.00000 -0.00009 -0.00008 -0.00017 -0.84570 D65 -1.78593 -0.00000 -0.00012 -0.00003 -0.00015 -1.78608 D66 1.32877 -0.00000 -0.00010 -0.00008 -0.00018 1.32859 D67 0.27066 0.00000 -0.00012 -0.00003 -0.00015 0.27051 D68 -2.89783 -0.00000 -0.00010 -0.00008 -0.00017 -2.89800 D69 -0.00951 -0.00000 0.00001 -0.00003 -0.00002 -0.00953 D70 -3.13660 0.00000 0.00001 0.00003 0.00004 -3.13656 D71 3.11584 -0.00000 -0.00001 -0.00001 -0.00002 3.11582 D72 -0.01126 0.00000 -0.00001 0.00005 0.00004 -0.01122 D73 2.94313 0.00000 -0.00009 0.00006 -0.00004 2.94310 D74 -0.20172 0.00000 -0.00009 0.00005 -0.00004 -0.20177 D75 -0.21373 -0.00000 -0.00009 -0.00001 -0.00010 -0.21383 D76 2.92460 -0.00000 -0.00010 -0.00001 -0.00011 2.92449 D77 3.13195 -0.00000 -0.00001 -0.00001 -0.00001 3.13194 D78 -0.02108 0.00000 -0.00001 0.00001 0.00000 -0.02108 D79 -0.00643 0.00000 -0.00001 0.00000 -0.00001 -0.00644 D80 3.12372 0.00000 -0.00001 0.00002 0.00001 3.12373 D81 -3.13349 0.00000 0.00001 0.00001 0.00001 -3.13348 D82 0.00084 0.00000 0.00001 0.00001 0.00002 0.00086 D83 0.00492 -0.00000 0.00001 -0.00000 0.00001 0.00493 D84 3.13926 0.00000 0.00001 0.00000 0.00001 3.13927 D85 0.00388 -0.00000 0.00000 0.00000 0.00000 0.00388 D86 3.13908 0.00000 -0.00000 0.00000 0.00000 3.13908 D87 -3.12646 -0.00000 0.00001 -0.00002 -0.00001 -3.12647 D88 0.00874 -0.00000 0.00000 -0.00002 -0.00001 0.00872 D89 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D90 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D91 0.00500 -0.00000 0.00000 -0.00001 -0.00000 0.00499 D92 -3.13493 -0.00000 0.00001 -0.00000 0.00000 -3.13493 D93 3.14149 0.00000 -0.00000 0.00001 0.00001 3.14150 D94 0.00217 0.00000 -0.00000 0.00001 0.00001 0.00218 D95 -0.00176 0.00000 -0.00000 0.00000 0.00000 -0.00176 D96 -3.14109 0.00000 -0.00000 0.00001 0.00001 -3.14108 D97 -0.00089 -0.00000 -0.00000 -0.00000 -0.00001 -0.00090 D98 -3.13522 -0.00000 -0.00000 -0.00001 -0.00001 -3.13523 D99 3.13843 -0.00000 -0.00000 -0.00000 -0.00001 3.13842 D100 0.00410 -0.00000 -0.00000 -0.00001 -0.00001 0.00409 D101 -3.13328 0.00000 -0.00000 0.00002 0.00002 -3.13326 D102 0.01085 0.00000 -0.00000 0.00004 0.00004 0.01089 D103 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D104 -3.13974 0.00000 0.00000 0.00002 0.00002 -3.13972 D105 -0.00635 -0.00000 0.00000 -0.00001 -0.00001 -0.00636 D106 3.13465 0.00000 0.00000 -0.00002 -0.00001 3.13464 D107 -3.13867 -0.00000 -0.00000 0.00001 0.00001 -3.13867 D108 0.00233 0.00000 -0.00000 0.00000 0.00000 0.00233 D109 3.14061 -0.00000 -0.00000 -0.00000 -0.00000 3.14061 D110 -0.00116 -0.00000 -0.00000 -0.00001 -0.00001 -0.00116 D111 -0.00354 -0.00000 -0.00000 -0.00002 -0.00002 -0.00356 D112 3.13788 -0.00000 -0.00000 -0.00002 -0.00002 3.13786 D113 -3.14035 0.00000 -0.00000 0.00000 0.00000 -3.14035 D114 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D115 0.00142 0.00000 0.00000 0.00001 0.00001 0.00142 D116 -3.14028 0.00000 -0.00000 0.00000 -0.00000 -3.14028 D117 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 -0.00000 -0.00001 -0.00001 -3.14093 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D120 0.00079 -0.00000 0.00000 -0.00001 -0.00001 0.00078 D121 3.13891 0.00000 0.00000 -0.00001 -0.00000 3.13891 D122 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D123 -0.00317 0.00000 0.00000 0.00000 0.00001 -0.00317 D124 3.13900 -0.00000 0.00000 0.00001 0.00001 3.13901 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000930 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-5.267711D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.749 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3673 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3617 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3031 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -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) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -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) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -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) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3599 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2811 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3221 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4647 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8728 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7479 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6917 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7031 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8133 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4822 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4644 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2186 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8828 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3141 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.334 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4792 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3087 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3115 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6584 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2492 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9915 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8523 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3126 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7637 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3312 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8635 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.618 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4159 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8258 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9284 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8841 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7709 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4208 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6652 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0903 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4329 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4368 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1146 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6649 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2824 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0463 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8481 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7547 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3922 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2154 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2265 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9853 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3563 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6553 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8767 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1425 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9798 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0924 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1729 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7346 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8813 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9699 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1487 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9633 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4947 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5406 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3654 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.136 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4964 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9085 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7988 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2926 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2684 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.053 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7381 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7924 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4695 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2158 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2798 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5045 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3028 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1092 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.588 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9871 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0256 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5501 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3376 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8252 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9013 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9345 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4546 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7666 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2301 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.144 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7091 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.335 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.4117 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2487 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0255 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1642 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1754 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3985 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1759 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7592 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.044 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6196 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1138 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2363 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2371 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8196 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5112 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7411 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9595 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6455 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6296 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1138 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.2002 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5247 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7938 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8922 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6171 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6355 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3889 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0936 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0426 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.933 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7716 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5925 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6169 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6785 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9368 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6142 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2856 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1634 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1283 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4227 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.255 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.128 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5094 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4666 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4064 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7689 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0681 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0589 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3036 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0956 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4454 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1328 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5077 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0333 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5447 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7141 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5243 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.645 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6291 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5579 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.246 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.567 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4477 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2078 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3684 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9761 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.536 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0482 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.282 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8661 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2224 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8561 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1331 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5006 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9207 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0161 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2864 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6182 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9944 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1243 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1011 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9712 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0511 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.635 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8188 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2348 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5239 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6218 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0394 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8937 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.364 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6023 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8327 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9438 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0662 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2026 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7873 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.929 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0649 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0811 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9249 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0104 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9835 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.045 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8463 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1206 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1817 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934833 8.079543 6.766405 2 9 0 -1.990572 10.803435 2.725689 3 9 0 2.428927 9.270118 -0.052757 4 8 0 1.111585 8.452862 4.495877 5 7 0 1.109391 11.301936 5.051231 6 7 0 2.128260 11.115157 5.933418 7 7 0 2.619238 12.802703 4.513030 8 7 0 -0.482218 7.376039 6.522418 9 7 0 3.724398 4.027400 11.955167 10 6 0 3.005695 12.033826 5.568682 11 6 0 1.424128 12.314179 4.217672 12 6 0 -0.094328 10.482897 5.100062 13 6 0 -0.038081 9.220551 4.181550 14 6 0 -1.342505 8.367060 4.408915 15 6 0 -1.404575 7.133935 3.484455 16 6 0 -1.453083 7.926806 5.849915 17 6 0 -2.152149 7.347297 8.117092 18 6 0 -0.849769 7.042648 7.814997 19 6 0 2.953990 4.537623 11.259109 20 6 0 0.129287 6.404202 8.711950 21 6 0 -0.124198 6.267120 10.087323 22 6 0 0.795068 5.655693 10.924650 23 6 0 2.002426 5.167138 10.399917 24 6 0 2.270487 5.301751 9.029787 25 6 0 1.341866 5.914133 8.200723 26 6 0 0.089494 9.637093 2.711871 27 6 0 1.211756 9.262586 1.965628 28 6 0 1.321879 9.652232 0.642051 29 6 0 0.360700 10.409757 -0.004305 30 6 0 -0.762401 10.790923 0.724980 31 6 0 -0.871827 10.402811 2.049442 32 1 0 3.947381 12.157007 6.082058 33 1 0 0.767447 12.661660 3.435745 34 1 0 0.926173 7.981301 5.330373 35 1 0 -2.198251 9.006354 4.188509 36 1 0 -2.694801 7.176109 9.032689 37 1 0 -1.042265 6.649264 10.515191 38 1 0 0.586774 5.559435 11.982691 39 1 0 3.200088 4.925977 8.621024 40 1 0 1.551630 6.009701 7.144090 41 1 0 1.987926 8.668062 2.425004 42 1 0 0.483737 10.693079 -1.041420 43 1 0 -1.549529 11.383171 0.276240 44 1 0 -0.945226 11.109005 4.835497 45 1 0 -0.209433 10.169392 6.135957 46 1 0 -0.545880 6.481068 3.647471 47 1 0 -2.313988 6.564480 3.685602 48 1 0 -1.419176 7.436493 2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963729 0.000000 3 F 8.757189 5.440845 0.000000 4 O 4.654907 4.275761 4.805556 0.000000 5 N 5.448063 3.907227 5.649792 2.902697 0.000000 6 N 5.961857 5.229863 6.271272 3.191860 1.360600 7 N 7.631097 5.333105 5.775966 4.603741 2.195814 8 N 2.563156 5.332666 7.436076 2.794033 4.484449 9 N 9.364213 12.796828 13.166419 9.058285 10.364434 10 C 7.236074 5.878704 6.290574 4.190688 2.097472 11 C 6.590047 4.021012 5.339710 3.883923 1.348523 12 C 4.076920 3.055508 5.864230 2.437276 1.456760 13 C 4.046547 2.904699 4.900810 1.417702 2.530850 14 C 2.859359 3.031363 5.911491 2.457128 3.877868 15 C 3.742601 3.792670 5.636567 3.015560 5.113419 16 C 1.748962 4.280733 7.191385 2.947486 4.312270 17 C 1.724278 6.406108 9.561900 4.998743 5.972966 18 C 2.553857 6.430086 8.809826 4.105140 5.442265 19 C 8.210227 11.684535 12.273162 8.029001 9.364627 20 C 3.997592 7.725436 9.503784 4.789278 6.192678 21 C 4.713071 8.846194 10.879231 6.129347 7.227264 22 C 6.089188 10.073828 11.672063 7.018081 8.153277 23 C 6.786828 10.325001 11.237204 6.815223 8.187900 24 C 6.319366 9.389718 9.912903 5.641710 7.292412 25 C 5.003641 8.061415 8.975760 4.497117 6.245140 26 C 5.292614 2.384789 3.640163 2.372710 3.047047 27 C 6.453004 3.634118 2.356998 2.658542 3.700050 28 C 7.622379 4.079111 1.361736 4.041619 4.712488 29 C 7.882446 3.624407 2.361924 4.964364 5.187964 30 C 6.969208 2.347636 3.619709 4.816432 4.741433 31 C 5.648302 1.367260 4.073967 3.704223 3.707343 32 H 8.028631 6.953895 6.948078 4.927312 3.138143 33 H 6.767272 3.400566 5.141276 4.353883 2.139058 34 H 4.120583 4.822470 5.735627 0.976284 3.337380 35 H 2.836738 2.326471 6.282410 3.369843 4.117582 36 H 2.451499 7.309698 10.638740 6.058163 6.880867 37 H 4.436317 8.878782 11.428017 6.642603 7.492118 38 H 6.779549 10.946887 12.728500 8.043614 9.016351 39 H 7.142957 9.810323 9.731430 5.815290 7.600480 40 H 4.955325 7.419525 7.949502 3.629835 5.708186 41 H 6.589969 4.525337 2.587711 2.258938 3.821805 42 H 8.915118 4.508380 2.605002 6.006199 6.154880 43 H 7.413182 2.555467 4.516784 5.785635 5.465985 44 H 4.106651 2.374324 6.217832 3.376523 2.074901 45 H 3.491810 3.899281 6.787475 2.716878 2.049045 46 H 4.241458 4.649696 5.506357 2.712002 5.286893 47 H 3.488870 4.358299 6.617481 3.994631 6.002330 48 H 4.632556 3.427322 4.936138 3.417547 5.307842 6 7 8 9 10 6 N 0.000000 7 N 2.259728 0.000000 8 N 4.598100 6.565466 0.000000 9 N 9.436389 11.559097 7.643545 0.000000 10 C 1.321694 1.361955 5.896620 10.266771 0.000000 11 C 2.208447 1.324455 5.773321 11.568526 2.098852 12 C 2.456447 3.617948 3.438913 10.161132 3.497875 13 C 3.369215 4.472476 3.013161 10.077410 4.370724 14 C 4.682132 5.948208 2.487792 10.072342 5.804918 15 C 5.859051 7.027373 3.184113 10.378339 6.914001 16 C 4.795683 6.491951 1.303144 8.904257 6.068559 17 C 6.106317 8.094248 2.309217 7.764428 7.420331 18 C 5.384639 7.491010 1.384560 6.867004 6.694953 19 C 8.503457 10.673949 6.503874 1.156872 9.411519 20 C 5.823163 8.048080 2.472338 5.393744 7.060206 21 C 6.769931 9.017373 3.750524 4.828756 7.966759 22 C 7.516353 9.773240 4.895988 3.506320 8.617067 23 C 7.439381 9.661146 5.107612 2.585149 8.455695 24 C 6.588128 8.762819 4.262271 3.506520 7.605302 25 C 5.727979 7.917269 2.877700 4.830329 6.866338 26 C 4.088961 4.434508 4.467604 11.407003 4.733912 27 C 4.473852 4.582869 5.214685 11.554715 4.886715 28 C 5.548780 5.156848 6.558546 12.860693 5.725287 29 C 6.235255 5.588694 7.246521 13.967030 6.379011 30 C 5.965640 5.461874 6.734257 13.856180 6.261374 31 C 4.959156 4.900641 5.414855 12.644942 5.484563 32 H 2.101606 2.154701 6.532451 10.031632 1.079584 33 H 3.237569 2.146990 6.247160 12.484974 3.154893 34 H 3.410239 5.174981 1.941875 8.206784 4.561157 35 H 5.119615 6.142131 3.324128 10.963063 6.176691 36 H 6.955825 8.962415 3.352157 7.724078 8.251813 37 H 7.140664 9.343305 4.096839 5.627502 8.357478 38 H 8.356790 10.601493 5.852980 3.491788 9.429126 39 H 6.832130 8.902573 4.895541 3.492686 7.737964 40 H 5.278628 7.362549 2.527824 5.638875 6.394239 41 H 4.279829 4.674791 4.955778 10.741280 4.716666 42 H 7.178507 6.313700 8.315496 14.961433 7.200787 43 H 6.752897 6.110981 7.497399 14.775623 7.013085 44 H 3.263707 3.959545 4.122513 11.074485 4.123424 45 H 2.529882 4.191610 2.833123 9.330719 3.759649 46 H 5.818192 7.122516 3.011701 9.657825 6.865701 47 H 6.744991 7.996048 3.472972 10.549151 7.858674 48 H 6.192474 7.029781 4.192605 11.344038 7.108220 11 12 13 14 15 11 C 0.000000 12 C 2.537304 0.000000 13 C 3.421973 1.562161 0.000000 14 C 4.823959 2.551940 1.575329 0.000000 15 C 5.947613 3.942396 2.589829 1.542425 0.000000 16 C 5.494688 2.990334 2.541544 1.510805 2.495275 17 C 7.257076 4.813428 4.844260 3.930142 4.697416 18 C 6.774983 4.447120 4.313240 3.687581 4.366892 19 C 10.601752 9.086935 8.998563 8.947045 9.283490 20 C 7.536774 5.452659 5.337073 4.953291 5.496540 21 C 8.568374 6.530424 6.603660 6.175624 6.781490 22 C 9.471785 7.617005 7.672793 7.373977 7.898110 23 C 9.467564 7.793724 7.698176 7.571008 7.956103 24 C 8.546749 6.919492 6.647697 6.618329 6.900268 25 C 7.538703 5.705292 5.384274 5.253618 5.592320 26 C 3.348951 2.540203 1.532886 2.558039 3.015780 27 C 3.798556 3.608281 2.544439 3.646350 3.699079 28 C 4.458866 4.750738 3.816267 4.789559 4.674894 29 C 4.752136 5.125131 4.369739 5.152672 5.100848 30 C 4.393190 4.436501 3.865046 4.447809 4.626083 31 C 3.691336 3.149159 2.576579 3.151656 3.609520 32 H 3.141249 4.483567 5.302699 6.719077 7.786028 33 H 1.078602 2.873955 3.611971 4.882883 5.939343 34 H 4.501099 2.711540 1.945590 2.478869 3.091575 35 H 4.905526 2.727196 2.170774 1.090678 2.152107 36 H 8.157801 5.758721 5.896732 4.962495 5.696435 37 H 8.822307 6.702160 6.909045 6.350399 7.056729 38 H 10.325853 8.489697 8.640139 8.304634 8.869303 39 H 8.782316 7.357290 6.974097 7.086470 7.243089 40 H 6.951735 5.186204 4.649019 4.627563 4.836940 41 H 4.101915 3.845173 2.737774 3.888223 3.871053 42 H 5.583042 6.172207 5.451610 6.200942 6.059437 43 H 5.024371 5.118336 4.713051 5.120428 5.326317 44 H 2.729100 1.089050 2.194725 2.803224 4.223446 45 H 3.308844 1.088399 2.179304 2.741336 4.203906 46 H 6.183142 4.281187 2.836876 2.184347 1.090948 47 H 6.878637 4.720337 3.532765 2.171694 1.091683 48 H 5.920262 4.258104 2.852402 2.182444 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442257 0.000000 18 C 2.237694 1.371228 0.000000 19 C 7.756819 6.621118 5.710135 0.000000 20 C 3.607418 2.539338 1.473326 4.236872 0.000000 21 C 4.740899 3.026743 2.508258 3.720146 1.405239 22 C 5.997089 4.407947 3.781412 2.454158 2.428904 23 C 6.344985 5.217746 4.281865 1.428277 2.808596 24 C 5.555850 4.957518 3.773915 2.453761 2.429230 25 C 4.169999 3.777445 2.495114 3.721216 1.404232 26 C 3.892550 6.283673 5.801315 10.356892 6.815725 27 C 4.896260 7.268061 6.587347 10.570215 7.406413 28 C 6.148117 8.559079 7.935814 11.897265 8.780389 29 C 6.612620 9.036048 8.599078 12.964243 9.595370 30 C 5.911443 8.272441 8.020320 12.801687 9.155878 31 C 4.572970 6.913159 6.673291 11.569584 7.834546 32 H 6.863928 8.029878 7.223046 9.265187 7.388432 33 H 5.760019 7.660386 7.305240 11.488515 8.209833 34 H 2.435929 4.200456 3.195058 7.149886 3.815407 35 H 2.116830 4.264782 4.338890 9.823876 5.714031 36 H 3.497923 1.078005 2.214662 6.620227 2.945198 37 H 4.854450 2.733125 2.735480 4.580666 2.164317 38 H 6.883052 5.063694 4.651155 2.677945 3.408911 39 H 6.191608 5.896031 4.640185 2.677849 3.409286 40 H 3.791897 4.056338 2.698855 4.589881 2.153340 41 H 4.911214 7.161321 6.304484 9.799756 6.935798 42 H 7.674245 10.100520 9.671609 13.974792 10.660597 43 H 6.559086 8.839140 8.727122 13.702796 9.938297 44 H 3.378365 5.135755 5.042002 9.982471 6.190043 45 H 2.580247 3.957684 3.606346 8.244438 4.574617 46 H 2.786383 4.827832 4.216159 8.600180 5.109863 47 H 2.698395 4.503010 4.407322 9.445514 5.591015 48 H 3.448818 5.728582 5.423077 10.264992 6.545777 21 22 23 24 25 21 C 0.000000 22 C 1.385645 0.000000 23 C 2.414582 1.404188 0.000000 24 C 2.790132 2.427477 1.402581 0.000000 25 C 2.415202 2.790261 2.414704 1.387334 0.000000 26 C 8.111700 9.154186 9.096475 7.966680 6.749546 27 C 8.758968 9.666819 9.409308 8.167709 7.078522 28 C 10.137222 11.044533 10.760816 9.496349 8.432515 29 C 10.919593 11.926100 11.765550 10.552433 9.407221 30 C 10.417560 11.525171 11.527169 10.406692 9.170483 31 C 9.070304 10.202107 10.266647 9.198922 7.930128 32 H 8.204308 8.697981 8.443046 7.648243 7.088788 33 H 9.269771 10.255147 10.304985 9.365933 8.280344 34 H 5.164326 6.059833 5.897297 4.761600 3.561586 35 H 6.826500 8.097067 8.424183 7.558550 6.179978 36 H 2.923442 4.250926 5.288593 5.307289 4.310386 37 H 1.082567 2.128528 3.388234 3.872537 3.403124 38 H 2.144462 1.082636 2.159431 3.408949 3.872887 39 H 3.872929 3.409297 2.158012 1.082797 2.146181 40 H 3.396658 3.871737 3.393161 2.138645 1.081484 41 H 8.302815 9.096223 8.709531 7.418561 6.431210 42 H 11.991982 12.986879 12.796353 11.562357 10.439920 43 H 11.156294 12.316241 12.399366 11.322578 10.053257 44 H 7.190244 8.357333 8.657783 7.852202 6.598653 45 H 5.554123 6.656883 6.935144 6.182086 4.977651 46 H 6.457188 7.445584 7.335925 6.188056 4.961563 47 H 6.772417 7.930696 8.103457 7.153475 5.845899 48 H 7.847459 8.951329 8.959720 7.851424 6.570354 26 27 28 29 30 26 C 0.000000 27 C 1.398788 0.000000 28 C 2.408974 1.384127 0.000000 29 C 2.836931 2.433297 1.384011 0.000000 30 C 2.450466 2.787887 2.376492 1.392300 0.000000 31 C 1.396164 2.376648 2.712280 2.395214 1.384487 32 H 5.708890 5.727679 6.539177 7.277430 7.262680 33 H 3.183020 3.729927 4.143522 4.131640 3.631575 34 H 3.209086 3.611753 4.992891 5.888629 5.652867 35 H 2.795007 4.078603 5.038435 5.108567 4.152394 36 H 7.332222 8.340140 9.626407 10.072727 9.263859 37 H 8.432070 9.219820 10.587062 11.259193 10.633903 38 H 10.140152 10.697919 12.078968 12.933089 12.486984 39 H 8.172423 8.188647 9.461985 10.608028 10.604075 40 H 5.911039 6.124806 7.456361 8.478111 8.331854 41 H 2.150665 1.080243 2.142692 3.403367 3.867935 42 H 3.918894 3.408616 2.149400 1.082136 2.163932 43 H 3.415770 3.869833 3.372677 2.162225 1.082449 44 H 2.783335 4.037076 4.984670 5.061430 4.126857 45 H 3.478083 4.498190 5.726724 6.171356 5.474554 46 H 3.352543 3.695230 4.751564 5.439849 5.211783 47 H 4.020675 4.761193 5.658352 5.962846 5.388462 48 H 2.682288 3.236966 3.955022 4.238489 3.822585 31 32 33 34 35 31 C 0.000000 32 H 6.524106 0.000000 33 H 3.116321 4.167689 0.000000 34 H 4.456571 5.208574 5.051789 0.000000 35 H 2.878385 7.161071 4.766894 3.480893 0.000000 36 H 7.905731 8.811024 8.567626 5.240890 5.202158 37 H 9.262131 8.653581 9.462691 5.703631 6.849751 38 H 11.146983 9.467793 11.114159 7.087592 8.965874 39 H 9.474275 7.700168 9.625261 5.033297 8.089421 40 H 7.150385 6.682582 7.656064 2.750995 5.637109 41 H 3.365797 5.420909 4.296510 3.168617 4.555049 42 H 3.387512 8.055052 4.899062 6.938966 6.114757 43 H 2.136500 8.032582 4.121333 6.576175 4.623412 44 H 2.875100 5.156532 2.702460 3.678256 2.531759 45 H 4.146427 4.607887 3.802215 2.593512 3.016721 46 H 4.247353 7.637597 6.322134 2.692545 3.065962 47 H 4.414707 8.730642 6.836174 3.900166 2.495809 48 H 3.041100 8.023389 5.751747 3.764726 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.281722 0.000000 38 H 4.699455 2.448479 0.000000 39 H 6.323154 4.955314 4.304821 0.000000 40 H 4.791607 4.301355 4.954366 2.464387 0.000000 41 H 8.235009 8.871794 10.147718 7.339155 5.433876 42 H 11.133726 12.338411 13.999728 11.575874 9.490891 43 H 9.781943 11.291736 13.248422 11.571068 9.255200 44 H 6.012080 7.222024 9.177533 8.351267 6.129175 45 H 4.850552 5.680018 7.487986 6.730066 4.628250 46 H 5.839650 6.887689 8.462163 6.417695 4.104641 47 H 5.395410 6.947500 8.846819 7.579453 5.216505 48 H 6.723647 8.125905 9.933823 8.117336 5.746716 41 42 43 44 45 41 H 0.000000 42 H 4.287117 0.000000 43 H 4.950009 2.519251 0.000000 44 H 4.513542 6.062432 4.607296 0.000000 45 H 4.566569 7.229763 6.132324 1.765066 0.000000 46 H 3.563362 6.386459 6.033500 4.794651 4.462005 47 H 4.951831 6.871487 5.952137 4.883490 4.840328 48 H 3.622877 5.130394 4.501011 4.412271 4.756018 46 47 48 46 H 0.000000 47 H 1.770485 0.000000 48 H 1.772689 1.766879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256805 0.0705549 0.0648355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90416 -24.70903 -24.70222 -19.13428 -14.41421 Alpha occ. eigenvalues -- -14.35096 -14.34037 -14.32959 -14.32002 -10.27866 Alpha occ. eigenvalues -- -10.27465 -10.27360 -10.26349 -10.24970 -10.23611 Alpha occ. eigenvalues -- -10.23352 -10.23064 -10.23014 -10.22945 -10.22223 Alpha occ. eigenvalues -- -10.21847 -10.21676 -10.21538 -10.20771 -10.20733 Alpha occ. eigenvalues -- -10.20391 -10.20245 -10.20032 -10.19966 -10.19776 Alpha occ. eigenvalues -- -10.17417 -7.99029 -5.95292 -5.94920 -5.94667 Alpha occ. eigenvalues -- -1.24577 -1.23905 -1.09462 -1.05009 -0.99391 Alpha occ. eigenvalues -- -0.93166 -0.92016 -0.89416 -0.89214 -0.85976 Alpha occ. eigenvalues -- -0.83739 -0.82353 -0.81325 -0.79088 -0.77801 Alpha occ. eigenvalues -- -0.77240 -0.75540 -0.74339 -0.68847 -0.67380 Alpha occ. eigenvalues -- -0.65779 -0.64870 -0.64084 -0.64049 -0.62096 Alpha occ. eigenvalues -- -0.60979 -0.60419 -0.57533 -0.57364 -0.55952 Alpha occ. eigenvalues -- -0.55280 -0.55012 -0.53534 -0.53027 -0.51150 Alpha occ. eigenvalues -- -0.50359 -0.49472 -0.49352 -0.48508 -0.48138 Alpha occ. eigenvalues -- -0.47561 -0.47222 -0.46340 -0.45669 -0.45583 Alpha occ. eigenvalues -- -0.44885 -0.44674 -0.44502 -0.44105 -0.43790 Alpha occ. eigenvalues -- -0.43076 -0.41978 -0.41681 -0.41565 -0.40384 Alpha occ. eigenvalues -- -0.39768 -0.39223 -0.39116 -0.38465 -0.38097 Alpha occ. eigenvalues -- -0.37626 -0.37457 -0.36750 -0.36645 -0.35539 Alpha occ. eigenvalues -- -0.35233 -0.34839 -0.31608 -0.31210 -0.30472 Alpha occ. eigenvalues -- -0.30095 -0.29964 -0.29797 -0.28426 -0.28176 Alpha occ. eigenvalues -- -0.27727 -0.26212 -0.24488 Alpha virt. eigenvalues -- -0.08133 -0.05210 -0.04282 -0.03333 -0.02501 Alpha virt. eigenvalues -- -0.01854 -0.01246 -0.00869 -0.00037 0.00381 Alpha virt. eigenvalues -- 0.00745 0.00803 0.01021 0.01122 0.01392 Alpha virt. eigenvalues -- 0.02088 0.02227 0.02352 0.02585 0.02788 Alpha virt. eigenvalues -- 0.03067 0.03443 0.04049 0.04279 0.04506 Alpha virt. eigenvalues -- 0.05102 0.05281 0.05403 0.05610 0.06053 Alpha virt. eigenvalues -- 0.06251 0.06420 0.07016 0.07238 0.07320 Alpha virt. eigenvalues -- 0.07705 0.07948 0.08209 0.08362 0.08836 Alpha virt. eigenvalues -- 0.09071 0.09250 0.09818 0.09884 0.10087 Alpha virt. eigenvalues -- 0.10325 0.10434 0.10620 0.10770 0.11063 Alpha virt. eigenvalues -- 0.11299 0.11602 0.11831 0.12029 0.12206 Alpha virt. eigenvalues -- 0.12482 0.12642 0.12723 0.12794 0.13042 Alpha virt. eigenvalues -- 0.13095 0.13255 0.13439 0.13556 0.13757 Alpha virt. eigenvalues -- 0.13974 0.14159 0.14384 0.14522 0.14826 Alpha virt. eigenvalues -- 0.14958 0.15166 0.15432 0.15559 0.15855 Alpha virt. eigenvalues -- 0.15941 0.16230 0.16352 0.16566 0.16766 Alpha virt. eigenvalues -- 0.17067 0.17293 0.17421 0.17741 0.18034 Alpha virt. eigenvalues -- 0.18326 0.18523 0.18616 0.18736 0.18910 Alpha virt. eigenvalues -- 0.19079 0.19423 0.19679 0.19863 0.20237 Alpha virt. eigenvalues -- 0.20491 0.20507 0.20859 0.20998 0.21136 Alpha virt. eigenvalues -- 0.21785 0.22046 0.22157 0.22445 0.22542 Alpha virt. eigenvalues -- 0.22994 0.23188 0.23356 0.23476 0.23663 Alpha virt. eigenvalues -- 0.24193 0.24388 0.24497 0.24597 0.24867 Alpha virt. eigenvalues -- 0.24988 0.25303 0.25515 0.25716 0.25796 Alpha virt. eigenvalues -- 0.26214 0.26276 0.26348 0.26722 0.26891 Alpha virt. eigenvalues -- 0.27033 0.27090 0.27479 0.27560 0.27869 Alpha virt. eigenvalues -- 0.28037 0.28212 0.28376 0.28879 0.29188 Alpha virt. eigenvalues -- 0.29399 0.29435 0.29718 0.30085 0.30291 Alpha virt. eigenvalues -- 0.30822 0.30953 0.31040 0.31385 0.31395 Alpha virt. eigenvalues -- 0.31681 0.31940 0.32320 0.32543 0.32892 Alpha virt. eigenvalues -- 0.33254 0.33333 0.33671 0.33729 0.34384 Alpha virt. eigenvalues -- 0.34569 0.35009 0.35219 0.35437 0.35719 Alpha virt. eigenvalues -- 0.36147 0.36425 0.36670 0.36693 0.37226 Alpha virt. eigenvalues -- 0.37855 0.38186 0.38298 0.38839 0.39235 Alpha virt. eigenvalues -- 0.39536 0.40131 0.40350 0.40997 0.41235 Alpha virt. eigenvalues -- 0.41387 0.41878 0.42461 0.42780 0.43034 Alpha virt. eigenvalues -- 0.43481 0.44193 0.44625 0.44871 0.45443 Alpha virt. eigenvalues -- 0.45611 0.46039 0.46284 0.46988 0.47773 Alpha virt. eigenvalues -- 0.48017 0.49016 0.49133 0.50244 0.50338 Alpha virt. eigenvalues -- 0.51209 0.52080 0.52510 0.53396 0.53850 Alpha virt. eigenvalues -- 0.54123 0.54588 0.54894 0.55127 0.55841 Alpha virt. eigenvalues -- 0.57013 0.57190 0.57365 0.57747 0.58358 Alpha virt. eigenvalues -- 0.58607 0.58846 0.59165 0.59567 0.60190 Alpha virt. eigenvalues -- 0.60337 0.60666 0.61347 0.61628 0.62065 Alpha virt. eigenvalues -- 0.62606 0.63049 0.63222 0.63488 0.63953 Alpha virt. eigenvalues -- 0.64441 0.64645 0.65213 0.65710 0.65844 Alpha virt. eigenvalues -- 0.66029 0.66726 0.66990 0.67405 0.68214 Alpha virt. eigenvalues -- 0.68869 0.69019 0.69313 0.70033 0.70269 Alpha virt. eigenvalues -- 0.70747 0.71260 0.71832 0.72284 0.72500 Alpha virt. eigenvalues -- 0.72824 0.73461 0.74119 0.74560 0.74892 Alpha virt. eigenvalues -- 0.75537 0.76260 0.76415 0.77033 0.77144 Alpha virt. eigenvalues -- 0.77328 0.77984 0.78130 0.78582 0.79311 Alpha virt. eigenvalues -- 0.79802 0.80623 0.80945 0.81384 0.81692 Alpha virt. eigenvalues -- 0.82021 0.82807 0.83398 0.83736 0.84924 Alpha virt. eigenvalues -- 0.85139 0.85527 0.86224 0.86749 0.87472 Alpha virt. eigenvalues -- 0.88065 0.88361 0.88449 0.88667 0.89120 Alpha virt. eigenvalues -- 0.89457 0.89750 0.90510 0.90844 0.91272 Alpha virt. eigenvalues -- 0.91824 0.92032 0.92712 0.93484 0.94147 Alpha virt. eigenvalues -- 0.94416 0.95289 0.95581 0.95790 0.96162 Alpha virt. eigenvalues -- 0.96416 0.97581 0.97618 0.97814 0.98489 Alpha virt. eigenvalues -- 0.99563 0.99772 0.99879 1.00194 1.00626 Alpha virt. eigenvalues -- 1.01294 1.02000 1.02665 1.02999 1.03754 Alpha virt. eigenvalues -- 1.04200 1.04237 1.05112 1.05517 1.05852 Alpha virt. eigenvalues -- 1.06311 1.06787 1.07305 1.07478 1.08150 Alpha virt. eigenvalues -- 1.09113 1.09557 1.11078 1.11669 1.12672 Alpha virt. eigenvalues -- 1.12949 1.13604 1.13795 1.14903 1.15849 Alpha virt. eigenvalues -- 1.17338 1.17879 1.18510 1.19270 1.22093 Alpha virt. eigenvalues -- 1.23187 1.24308 1.25266 1.26651 1.27362 Alpha virt. eigenvalues -- 1.27640 1.28047 1.28774 1.29446 1.30143 Alpha virt. eigenvalues -- 1.30888 1.31628 1.32596 1.33526 1.34318 Alpha virt. eigenvalues -- 1.34531 1.36054 1.36369 1.39020 1.40395 Alpha virt. eigenvalues -- 1.41142 1.42067 1.43084 1.43872 1.44180 Alpha virt. eigenvalues -- 1.45104 1.45513 1.46479 1.47201 1.48176 Alpha virt. eigenvalues -- 1.48605 1.49564 1.50429 1.50856 1.51184 Alpha virt. eigenvalues -- 1.51262 1.51657 1.51873 1.53501 1.53649 Alpha virt. eigenvalues -- 1.54429 1.55090 1.55461 1.55816 1.57026 Alpha virt. eigenvalues -- 1.57407 1.57635 1.58019 1.59305 1.59991 Alpha virt. eigenvalues -- 1.60597 1.61394 1.61728 1.62262 1.62725 Alpha virt. eigenvalues -- 1.63087 1.63725 1.64582 1.66041 1.66734 Alpha virt. eigenvalues -- 1.67316 1.67637 1.68454 1.68735 1.69130 Alpha virt. eigenvalues -- 1.69716 1.70011 1.70285 1.71525 1.71946 Alpha virt. eigenvalues -- 1.72670 1.73176 1.73896 1.74306 1.74729 Alpha virt. eigenvalues -- 1.75723 1.76155 1.76365 1.77064 1.77363 Alpha virt. eigenvalues -- 1.78433 1.79404 1.79715 1.80866 1.81367 Alpha virt. eigenvalues -- 1.82199 1.83410 1.84893 1.86442 1.87484 Alpha virt. eigenvalues -- 1.88517 1.88772 1.90466 1.90958 1.91162 Alpha virt. eigenvalues -- 1.91591 1.91848 1.92706 1.93094 1.94608 Alpha virt. eigenvalues -- 1.94819 1.95548 1.96198 1.96539 1.96743 Alpha virt. eigenvalues -- 1.97914 1.98151 1.98465 1.99665 2.00461 Alpha virt. eigenvalues -- 2.01530 2.02408 2.04818 2.05128 2.05592 Alpha virt. eigenvalues -- 2.05802 2.07415 2.07901 2.08166 2.08854 Alpha virt. eigenvalues -- 2.09139 2.09485 2.09514 2.10637 2.11884 Alpha virt. eigenvalues -- 2.12716 2.13357 2.14113 2.14480 2.15559 Alpha virt. eigenvalues -- 2.17742 2.18299 2.20457 2.20471 2.21916 Alpha virt. eigenvalues -- 2.22435 2.25146 2.26473 2.27007 2.27903 Alpha virt. eigenvalues -- 2.28754 2.29688 2.31011 2.31587 2.33275 Alpha virt. eigenvalues -- 2.34003 2.34897 2.35459 2.36405 2.38164 Alpha virt. eigenvalues -- 2.39694 2.40951 2.41571 2.43105 2.44491 Alpha virt. eigenvalues -- 2.44949 2.45618 2.45872 2.46285 2.47095 Alpha virt. eigenvalues -- 2.50754 2.53037 2.53970 2.56019 2.56982 Alpha virt. eigenvalues -- 2.59030 2.60187 2.61061 2.61221 2.61339 Alpha virt. eigenvalues -- 2.62322 2.63241 2.63416 2.63716 2.64530 Alpha virt. eigenvalues -- 2.65663 2.66172 2.67703 2.67736 2.68737 Alpha virt. eigenvalues -- 2.69502 2.70218 2.71039 2.71418 2.72406 Alpha virt. eigenvalues -- 2.73448 2.74062 2.74983 2.75646 2.76112 Alpha virt. eigenvalues -- 2.76742 2.76992 2.77317 2.78096 2.78789 Alpha virt. eigenvalues -- 2.80414 2.80621 2.81039 2.81805 2.82025 Alpha virt. eigenvalues -- 2.82738 2.82871 2.84299 2.84811 2.85273 Alpha virt. eigenvalues -- 2.86630 2.88156 2.89179 2.90150 2.90503 Alpha virt. eigenvalues -- 2.90836 2.92130 2.92602 2.92936 2.94192 Alpha virt. eigenvalues -- 2.95149 2.96010 2.96776 2.97360 2.98703 Alpha virt. eigenvalues -- 3.00361 3.01143 3.01729 3.02548 3.05264 Alpha virt. eigenvalues -- 3.06242 3.06645 3.07653 3.08107 3.09359 Alpha virt. eigenvalues -- 3.10687 3.13218 3.13600 3.13738 3.16794 Alpha virt. eigenvalues -- 3.17761 3.19144 3.19559 3.19989 3.20761 Alpha virt. eigenvalues -- 3.23168 3.24009 3.25891 3.27048 3.30429 Alpha virt. eigenvalues -- 3.34655 3.36484 3.37643 3.40848 3.42484 Alpha virt. eigenvalues -- 3.43453 3.47292 3.49815 3.52420 3.53638 Alpha virt. eigenvalues -- 3.54318 3.55224 3.57127 3.57895 3.61251 Alpha virt. eigenvalues -- 3.65969 3.67788 3.68923 3.69917 3.74363 Alpha virt. eigenvalues -- 3.77851 3.79114 3.80036 3.80786 3.82111 Alpha virt. eigenvalues -- 3.83017 3.84328 3.85698 3.87894 3.90992 Alpha virt. eigenvalues -- 3.91998 3.94433 3.95235 3.96766 3.97169 Alpha virt. eigenvalues -- 3.97818 3.98897 4.00612 4.01126 4.03357 Alpha virt. eigenvalues -- 4.04876 4.06001 4.07616 4.08949 4.12304 Alpha virt. eigenvalues -- 4.12595 4.15303 4.16991 4.19460 4.20332 Alpha virt. eigenvalues -- 4.22930 4.25370 4.36032 4.47172 4.47819 Alpha virt. eigenvalues -- 4.59953 4.61064 4.64678 4.80515 4.82365 Alpha virt. eigenvalues -- 4.84369 4.85877 4.88286 5.07493 5.09365 Alpha virt. eigenvalues -- 5.21345 5.43664 5.52607 5.72986 6.34030 Alpha virt. eigenvalues -- 6.39000 6.44744 6.52109 6.70551 6.80519 Alpha virt. eigenvalues -- 8.04512 17.30509 17.49345 17.54097 23.55889 Alpha virt. eigenvalues -- 23.58924 23.75498 23.76542 23.85146 23.85864 Alpha virt. eigenvalues -- 23.88213 23.90285 23.92341 23.93414 23.93754 Alpha virt. eigenvalues -- 23.94569 23.99613 24.00736 24.01272 24.04962 Alpha virt. eigenvalues -- 24.08128 24.08541 24.09405 24.15910 24.17113 Alpha virt. eigenvalues -- 24.45008 35.48338 35.53707 35.64478 35.68102 Alpha virt. eigenvalues -- 35.88015 50.01679 66.80015 66.83471 189.22771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.184870 0.000435 0.000005 -0.035072 -0.023049 0.009561 2 F 0.000435 8.992957 0.000133 -0.001294 -0.004264 0.000174 3 F 0.000005 0.000133 9.156401 0.000532 0.000437 0.000073 4 O -0.035072 -0.001294 0.000532 7.892683 -0.003297 0.012740 5 N -0.023049 -0.004264 0.000437 -0.003297 7.300102 0.093186 6 N 0.009561 0.000174 0.000073 0.012740 0.093186 7.048025 7 N -0.001012 -0.000243 0.000331 -0.002636 0.036417 -0.026811 8 N -0.066405 -0.000331 -0.000023 0.070965 -0.001993 -0.012625 9 N 0.000046 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004324 -0.002312 0.000504 -0.001881 -0.082023 0.213025 11 C 0.013836 0.006822 -0.005984 -0.002022 -0.072045 -0.139135 12 C 0.080934 -0.113915 -0.002618 -0.107911 -0.593881 -0.654149 13 C 0.090833 -0.037996 -0.015868 0.419594 -0.100208 0.218434 14 C -0.098693 -0.035127 0.001965 0.254175 0.027930 -0.071907 15 C -0.196530 0.006803 -0.002582 -0.009504 -0.013464 -0.008705 16 C -2.323074 -0.032638 0.000395 -0.071463 -0.078749 -0.027427 17 C -4.152196 -0.000354 -0.000003 -0.012735 0.029353 -0.016615 18 C 3.813701 -0.000242 0.000030 -0.000176 0.033997 0.053240 19 C -0.022528 -0.000000 -0.000000 -0.000034 0.000092 -0.000142 20 C 0.279999 -0.000062 -0.000001 0.002997 0.009631 0.001128 21 C -0.412221 -0.000020 0.000000 -0.008631 0.004245 0.002682 22 C -0.152253 -0.000001 -0.000000 -0.000764 0.000672 0.000527 23 C -0.030266 -0.000001 -0.000000 -0.003377 -0.000763 -0.000578 24 C -0.013299 -0.000000 0.000001 0.008998 0.001117 -0.004516 25 C 0.622598 0.000016 -0.000007 -0.005636 -0.019988 0.003003 26 C -0.043289 -0.199431 -0.077344 -0.727426 -0.054052 0.269022 27 C 0.042843 0.074117 -0.215068 0.180695 0.367939 0.116973 28 C -0.004513 -0.007188 0.615050 0.165601 0.095898 -0.025719 29 C 0.004578 0.054318 -0.258783 0.016787 0.039607 0.045617 30 C -0.019560 -0.070217 0.041616 0.000037 -0.017081 -0.092211 31 C 0.066204 0.543063 -0.006060 -0.153423 -0.047837 0.112045 32 H 0.000186 -0.000041 -0.000019 0.000100 0.009486 -0.067151 33 H 0.003061 -0.004750 -0.000717 -0.000134 -0.084776 -0.017106 34 H 0.031899 -0.001948 0.001098 0.109177 -0.027608 0.051947 35 H -0.028072 -0.010641 0.000135 0.029719 0.000883 -0.007478 36 H -0.186997 0.000009 0.000000 -0.000398 -0.000348 0.000178 37 H 0.042788 -0.000002 0.000000 -0.000129 -0.000051 0.000040 38 H -0.001668 0.000000 0.000000 0.000028 0.000014 0.000007 39 H -0.000045 -0.000000 -0.000000 0.000061 0.000140 0.000179 40 H 0.001627 0.000056 0.000006 0.005004 -0.000544 -0.004276 41 H -0.000405 0.000862 -0.027192 0.009310 0.002384 -0.010717 42 H -0.000031 0.001308 -0.023669 -0.000131 0.000201 0.000388 43 H 0.000189 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-2.681209 27 C 0.006570 -1.015367 14.648312 -1.686673 -2.693152 2.631131 28 C -0.002562 -3.081983 -1.686673 13.715257 -2.380920 3.091252 29 C -0.001203 0.008405 -2.693152 -2.380920 12.384450 -4.522418 30 C 0.000747 -2.681209 2.631131 3.091252 -4.522418 19.784933 31 C 0.007550 -0.220434 -0.915615 -6.200402 4.859418 -12.475721 32 H 0.000089 0.001451 0.000860 0.001222 -0.000772 0.000168 33 H 0.000680 -0.058804 -0.025137 -0.007988 0.010234 0.020437 34 H 0.070203 0.415265 -0.123462 -0.142085 0.066952 -0.068388 35 H -0.023722 -0.398833 0.029296 0.011696 0.018032 0.125961 36 H -0.066335 0.002746 -0.000685 -0.000092 0.000023 0.000018 37 H 0.023878 0.000312 0.000117 -0.000014 -0.000000 0.000007 38 H 0.020338 -0.000045 -0.000001 0.000001 -0.000000 0.000000 39 H 0.007721 -0.000772 0.000176 0.000000 -0.000009 0.000014 40 H 0.361540 -0.013770 0.003687 0.005923 -0.000709 0.000776 41 H 0.001588 -0.008891 0.578694 -0.223969 -0.232280 0.147033 42 H -0.000038 0.095589 -0.118993 -0.238651 0.615631 -0.165055 43 H 0.000086 0.000609 0.087839 0.104585 -0.212502 0.807336 44 H 0.002851 0.067556 -0.012686 -0.019441 0.033669 -0.079389 45 H -0.033769 -0.139808 0.002482 0.024487 -0.014998 0.020629 46 H 0.006152 -0.059934 0.033868 0.004775 0.004114 -0.011991 47 H -0.005278 0.040849 0.000555 0.009640 -0.001215 -0.003400 48 H -0.002114 0.035387 0.004425 -0.032363 0.002586 0.046415 31 32 33 34 35 36 1 S 0.066204 0.000186 0.003061 0.031899 -0.028072 -0.186997 2 F 0.543063 -0.000041 -0.004750 -0.001948 -0.010641 0.000009 3 F -0.006060 -0.000019 -0.000717 0.001098 0.000135 0.000000 4 O -0.153423 0.000100 -0.000134 0.109177 0.029719 -0.000398 5 N -0.047837 0.009486 -0.084776 -0.027608 0.000883 -0.000348 6 N 0.112045 -0.067151 -0.017106 0.051947 -0.007478 0.000178 7 N -0.038398 -0.069017 -0.064795 -0.001808 0.000741 0.000020 8 N -0.105852 -0.000414 0.000860 0.004642 0.027886 0.013690 9 N 0.000000 0.000000 0.000000 0.000031 0.000001 -0.000025 10 C -0.097124 0.437950 0.035264 -0.014523 -0.002270 0.000039 11 C 0.106431 0.015750 0.452976 0.028600 0.000883 -0.000622 12 C -0.414677 -0.008081 0.044815 -0.109225 0.142863 -0.010443 13 C -7.913372 0.010920 -0.034494 -0.315256 -0.326089 -0.001054 14 C -1.026417 0.000548 0.033636 -0.258030 0.424265 -0.017061 15 C -0.500230 0.000471 -0.012038 -0.195090 -0.297188 0.008198 16 C 1.635484 -0.001111 0.011741 -0.027677 -0.042903 0.090888 17 C -0.027554 -0.000220 -0.003624 -0.111165 -0.096769 0.641009 18 C 0.184047 0.000364 0.006953 0.116663 0.315924 -0.236088 19 C -0.000111 0.000032 -0.000010 -0.004858 -0.000447 0.005556 20 C -0.028796 -0.000081 0.000103 0.002971 0.020647 -0.068252 21 C -0.000529 -0.000154 -0.000054 0.013174 0.013362 0.034280 22 C -0.001781 0.000019 -0.000024 -0.001785 0.000309 0.002422 23 C 0.000012 -0.000056 -0.000019 0.026266 -0.001913 0.007749 24 C -0.002260 -0.000022 0.000062 -0.018158 -0.011093 0.011682 25 C 0.007550 0.000089 0.000680 0.070203 -0.023722 -0.066335 26 C -0.220434 0.001451 -0.058804 0.415265 -0.398833 0.002746 27 C -0.915615 0.000860 -0.025137 -0.123462 0.029296 -0.000685 28 C -6.200402 0.001222 -0.007988 -0.142085 0.011696 -0.000092 29 C 4.859418 -0.000772 0.010234 0.066952 0.018032 0.000023 30 C -12.475721 0.000168 0.020437 -0.068388 0.125961 0.000018 31 C 29.409806 -0.005029 -0.010885 0.297341 0.078911 0.000575 32 H -0.005029 0.469810 0.000338 -0.002363 -0.000378 0.000002 33 H -0.010885 0.000338 0.480978 0.003230 0.007498 -0.000067 34 H 0.297341 -0.002363 0.003230 0.864433 0.057718 -0.001453 35 H 0.078911 -0.000378 0.007498 0.057718 0.732534 -0.000877 36 H 0.000575 0.000002 -0.000067 -0.001453 -0.000877 0.442460 37 H 0.000131 -0.000007 0.000007 0.000961 -0.000096 -0.016283 38 H -0.000009 0.000002 0.000000 -0.000152 0.000024 0.002888 39 H -0.000034 -0.000027 0.000002 0.002629 0.000157 -0.000423 40 H -0.010509 0.000290 -0.000041 -0.085512 -0.006996 0.001877 41 H 0.040043 0.000434 -0.002724 -0.050760 -0.009032 0.000029 42 H 0.122929 -0.000015 -0.000480 0.000857 -0.000734 0.000000 43 H -0.492269 0.000008 0.000481 -0.001100 -0.001481 -0.000001 44 H 0.266938 -0.000105 -0.019795 0.003789 -0.036943 0.000602 45 H -0.105049 -0.000641 0.003935 -0.000322 0.031882 0.001424 46 H -0.023706 -0.000072 0.000270 0.025203 0.017525 0.000212 47 H -0.030037 0.000023 -0.000340 -0.014634 -0.044791 0.000010 48 H 0.060454 0.000011 -0.001291 -0.007854 -0.006003 0.000396 37 38 39 40 41 42 1 S 0.042788 -0.001668 -0.000045 0.001627 -0.000405 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000056 0.000862 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027192 -0.023669 4 O -0.000129 0.000028 0.000061 0.005004 0.009310 -0.000131 5 N -0.000051 0.000014 0.000140 -0.000544 0.002384 0.000201 6 N 0.000040 0.000007 0.000179 -0.004276 -0.010717 0.000388 7 N -0.000009 -0.000000 0.000002 -0.000057 0.001204 -0.000184 8 N 0.001606 -0.000552 -0.001185 0.016835 -0.005203 -0.000002 9 N -0.000141 0.000563 0.001419 -0.000890 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000024 0.001391 -0.004006 0.000007 11 C 0.000172 -0.000000 0.000041 -0.001276 -0.001104 0.000524 12 C 0.000629 -0.000131 0.000825 -0.011655 -0.000607 -0.001849 13 C 0.002405 -0.000029 -0.002408 0.084867 0.045674 0.008482 14 C 0.000346 0.000147 0.002827 -0.018526 -0.020697 -0.003231 15 C -0.001438 0.000093 -0.000680 0.030433 0.022525 0.001587 16 C -0.030366 0.001775 -0.001055 0.015483 0.010567 0.002289 17 C -0.093719 0.023949 -0.001333 0.087862 0.003816 0.000036 18 C 0.028559 -0.013120 -0.003271 -0.030567 -0.007114 0.000008 19 C 0.028309 -0.111255 -0.110583 0.055814 0.000082 -0.000000 20 C -0.027407 0.043008 0.070929 -0.124416 -0.004088 0.000015 21 C 0.389688 -0.013697 0.029612 -0.031056 -0.000548 0.000002 22 C 0.048364 0.288871 0.069384 -0.046527 -0.000326 0.000000 23 C -0.017686 -0.000002 -0.008574 -0.113261 -0.000009 -0.000000 24 C -0.036448 0.059809 0.235780 0.152046 0.001777 -0.000009 25 C 0.023878 0.020338 0.007721 0.361540 0.001588 -0.000038 26 C 0.000312 -0.000045 -0.000772 -0.013770 -0.008891 0.095589 27 C 0.000117 -0.000001 0.000176 0.003687 0.578694 -0.118993 28 C -0.000014 0.000001 0.000000 0.005923 -0.223969 -0.238651 29 C -0.000000 -0.000000 -0.000009 -0.000709 -0.232280 0.615631 30 C 0.000007 0.000000 0.000014 0.000776 0.147033 -0.165055 31 C 0.000131 -0.000009 -0.000034 -0.010509 0.040043 0.122929 32 H -0.000007 0.000002 -0.000027 0.000290 0.000434 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000041 -0.002724 -0.000480 34 H 0.000961 -0.000152 0.002629 -0.085512 -0.050760 0.000857 35 H -0.000096 0.000024 0.000157 -0.006996 -0.009032 -0.000734 36 H -0.016283 0.002888 -0.000423 0.001877 0.000029 0.000000 37 H 0.556010 -0.030473 0.003919 -0.008222 0.000014 -0.000000 38 H -0.030473 0.496376 -0.004261 0.004712 -0.000003 0.000000 39 H 0.003919 -0.004261 0.498673 -0.033625 -0.000095 0.000000 40 H -0.008222 0.004712 -0.033625 0.598040 0.003319 -0.000008 41 H 0.000014 -0.000003 -0.000095 0.003319 0.512902 -0.006589 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006589 0.484765 43 H 0.000000 0.000000 -0.000000 0.000014 0.003875 -0.020119 44 H 0.000040 -0.000016 -0.000008 -0.000432 0.002537 0.000220 45 H -0.001395 0.000088 0.000012 -0.003468 -0.002346 -0.000212 46 H 0.000122 -0.000037 0.000401 -0.008290 -0.006510 -0.000065 47 H -0.000207 0.000024 -0.000114 0.004110 0.001555 0.000176 48 H -0.000041 0.000002 -0.000010 0.000585 0.002991 -0.000633 43 44 45 46 47 48 1 S 0.000189 -0.023895 -0.090813 0.011854 -0.029105 -0.015796 2 F -0.015662 -0.017725 -0.001538 -0.002042 0.002472 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000108 -0.000467 4 O -0.000237 0.010198 -0.004717 0.006168 0.002057 0.000407 5 N -0.001691 -0.081377 0.037092 -0.003682 0.000819 0.001555 6 N -0.000741 0.005209 -0.004607 0.001838 -0.000371 -0.000880 7 N -0.000057 0.002519 0.006517 0.000010 0.000031 0.000215 8 N -0.000102 -0.000471 0.002769 0.017872 -0.010270 0.017413 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021567 -0.008810 -0.000594 0.000261 -0.000088 11 C 0.003477 -0.025108 0.029027 0.000905 -0.000906 -0.005113 12 C -0.006310 0.401077 0.440587 0.000339 -0.016906 -0.020537 13 C 0.018994 -0.044551 -0.172359 -0.117034 0.031516 -0.074602 14 C -0.006567 -0.182590 0.152606 0.075450 -0.077734 -0.132730 15 C 0.003718 0.033989 -0.049035 0.386572 0.507271 0.465089 16 C -0.012571 0.098532 -0.027880 -0.045246 0.039607 -0.011384 17 C 0.000068 0.036567 0.085838 -0.025576 0.047168 0.006986 18 C -0.000874 -0.108735 -0.042737 0.057317 -0.116379 0.019053 19 C 0.000000 0.000067 0.001357 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008286 0.016479 0.009924 -0.002653 0.000263 21 C -0.000022 -0.005587 0.019294 0.005829 -0.003238 0.001042 22 C -0.000001 -0.001483 0.005475 0.001432 0.000331 -0.000120 23 C 0.000001 0.000366 0.002289 0.001193 -0.000492 -0.000162 24 C 0.000023 0.001180 -0.000588 -0.009886 0.001828 -0.000106 25 C 0.000086 0.002851 -0.033769 0.006152 -0.005278 -0.002114 26 C 0.000609 0.067556 -0.139808 -0.059934 0.040849 0.035387 27 C 0.087839 -0.012686 0.002482 0.033868 0.000555 0.004425 28 C 0.104585 -0.019441 0.024487 0.004775 0.009640 -0.032363 29 C -0.212502 0.033669 -0.014998 0.004114 -0.001215 0.002586 30 C 0.807336 -0.079389 0.020629 -0.011991 -0.003400 0.046415 31 C -0.492269 0.266938 -0.105049 -0.023706 -0.030037 0.060454 32 H 0.000008 -0.000105 -0.000641 -0.000072 0.000023 0.000011 33 H 0.000481 -0.019795 0.003935 0.000270 -0.000340 -0.001291 34 H -0.001100 0.003789 -0.000322 0.025203 -0.014634 -0.007854 35 H -0.001481 -0.036943 0.031882 0.017525 -0.044791 -0.006003 36 H -0.000001 0.000602 0.001424 0.000212 0.000010 0.000396 37 H 0.000000 0.000040 -0.001395 0.000122 -0.000207 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000012 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000432 -0.003468 -0.008290 0.004110 0.000585 41 H 0.003875 0.002537 -0.002346 -0.006510 0.001555 0.002991 42 H -0.020119 0.000220 -0.000212 -0.000065 0.000176 -0.000633 43 H 0.492314 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.559032 -0.070941 -0.002240 0.003942 0.000741 45 H 0.000516 -0.070941 0.582094 0.002293 -0.004714 0.000416 46 H -0.000121 -0.002240 0.002293 0.500808 -0.034354 -0.027772 47 H 0.000267 0.003942 -0.004714 -0.034354 0.554156 -0.023550 48 H -0.000354 0.000741 0.000416 -0.027772 -0.023550 0.540934 Mulliken charges: 1 1 S -0.335587 2 F -0.120658 3 F -0.183714 4 O -0.045002 5 N 0.219574 6 N -0.065373 7 N -0.209175 8 N 0.429844 9 N -0.251248 10 C -0.034484 11 C -0.149125 12 C -1.227926 13 C 0.375288 14 C -0.070597 15 C -0.801802 16 C 0.310742 17 C 0.040233 18 C -0.564236 19 C -1.830346 20 C 0.930703 21 C -0.395995 22 C -0.684432 23 C 2.218548 24 C -0.760974 25 C -0.034509 26 C 0.959566 27 C -0.080623 28 C -0.544659 29 C 0.129610 30 C -0.258646 31 C -0.937261 32 H 0.205245 33 H 0.232531 34 H 0.390169 35 H 0.265898 36 H 0.338521 37 H 0.135735 38 H 0.232727 39 H 0.243637 40 H 0.118338 41 H 0.232001 42 H 0.245682 43 H 0.248466 44 H 0.233316 45 H 0.311262 46 H 0.207235 47 H 0.171974 48 H 0.159528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335587 2 F -0.120658 3 F -0.183714 4 O 0.345167 5 N 0.219574 6 N -0.065373 7 N -0.209175 8 N 0.429844 9 N -0.251248 10 C 0.170761 11 C 0.083405 12 C -0.683348 13 C 0.375288 14 C 0.195301 15 C -0.263065 16 C 0.310742 17 C 0.378755 18 C -0.564236 19 C -1.830346 20 C 0.930703 21 C -0.260260 22 C -0.451705 23 C 2.218548 24 C -0.517336 25 C 0.083829 26 C 0.959566 27 C 0.151378 28 C -0.544659 29 C 0.375292 30 C -0.010180 31 C -0.937261 Electronic spatial extent (au): = 100278.6763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3427 Y= 0.9881 Z= -3.1292 Tot= 12.7714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8768 YY= -199.7951 ZZ= -238.2049 XY= -99.4165 XZ= -91.1693 YZ= -1.9750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0822 YY= 15.1638 ZZ= -23.2460 XY= -99.4165 XZ= -91.1693 YZ= -1.9750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.1136 YYY= -5268.7614 ZZZ= -4003.7471 XYY= -1029.2176 XXY= -1719.4108 XXZ= -1237.7421 XZZ= -1022.7932 YZZ= -1538.1463 YYZ= -1191.2411 XYZ= -553.8533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.8719 YYYY= -97546.9701 ZZZZ= -60605.3387 XXXY= -2259.7133 XXXZ= -2869.8986 YYYX= -12065.5290 YYYZ= -27560.6881 ZZZX= -12694.0653 ZZZY= -23861.0856 XXYY= -16580.3630 XXZZ= -11155.5214 YYZZ= -21728.7496 XXYZ= -8499.8630 YYXZ= -4910.1274 ZZXY= -5360.8810 N-N= 3.100717293557D+03 E-N=-1.040917024591D+04 KE= 1.789676159019D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=methanol)\\gaussian input\\0,1\S,-2.9348330459,8.0795428 118,6.7664053547\F,-1.9905720668,10.8034345675,2.7256888524\F,2.428926 8665,9.2701182087,-0.0527570453\O,1.1115847222,8.4528616318,4.49587691 57\N,1.109390894,11.3019363366,5.0512310967\N,2.1282599726,11.11515742 04,5.9334175059\N,2.6192381881,12.802702732,4.513030356\N,-0.482217887 7,7.3760388233,6.5224176979\N,3.7243982647,4.0273995189,11.9551674407\ C,3.005695062,12.0338256341,5.5686820497\C,1.4241275177,12.3141793447, 4.2176724936\C,-0.0943284681,10.4828974723,5.1000621105\C,-0.038081340 3,9.2205506128,4.1815500831\C,-1.3425047398,8.3670598031,4.4089151297\ C,-1.4045754914,7.1339352075,3.4844546551\C,-1.4530828481,7.9268056588 ,5.8499145094\C,-2.1521492536,7.3472966477,8.1170921405\C,-0.849769336 8,7.0426483224,7.8149974792\C,2.9539904206,4.5376225818,11.2591085286\ C,0.1292872557,6.4042022079,8.7119497294\C,-0.1241984475,6.2671198395, 10.0873226886\C,0.7950676136,5.6556927717,10.9246504766\C,2.0024259013 ,5.167137939,10.3999169656\C,2.2704870844,5.3017505244,9.0297866662\C, 1.3418659436,5.9141333518,8.2007234077\C,0.0894937209,9.6370933039,2.7 11871265\C,1.211756361,9.2625862695,1.9656280823\C,1.3218789784,9.6522 321896,0.6420513799\C,0.3607000635,10.4097572455,-0.0043050368\C,-0.76 24009017,10.7909228761,0.7249803092\C,-0.8718269805,10.4028111251,2.04 94419164\H,3.9473810283,12.1570069337,6.082058272\H,0.7674471298,12.66 16599607,3.4357449621\H,0.9261729048,7.9813012824,5.3303733729\H,-2.19 82508801,9.0063542759,4.1885085229\H,-2.6948012529,7.1761090324,9.0326 8905\H,-1.0422647144,6.6492639527,10.5151909629\H,0.5867735633,5.55943 54757,11.9826909182\H,3.2000876887,4.9259769649,8.6210236881\H,1.55163 03273,6.0097011547,7.1440899461\H,1.9879264289,8.6680617272,2.42500350 83\H,0.4837365642,10.6930790308,-1.041420303\H,-1.5495291925,11.383170 5963,0.276239954\H,-0.9452256625,11.1090046892,4.8354970155\H,-0.20943 28823,10.1693915228,6.1359566176\H,-0.5458804242,6.4810680295,3.647471 3329\H,-2.3139878814,6.5644795957,3.6856021492\H,-1.4191757677,7.43649 27952,2.4362958263\\Version=ES64L-G16RevA.03\HF=-1795.8269422\RMSD=7.3 61e-09\RMSF=5.700e-06\Dipole=-4.8559737,0.3887608,-1.2311304\Quadrupol e=6.0088895,11.2739346,-17.2828241,-73.9137342,-67.7821202,-1.4683277\ PG=C01 [X(C22H17F2N5O1S1)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 1 days 3 hours 56 minutes 51.4 seconds. Elapsed time: 0 days 6 hours 59 minutes 52.5 seconds. File lengths (MBytes): RWF= 555 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 09:58:09 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-96222.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9348330459,8.0795428118,6.7664053547 F,0,-1.9905720668,10.8034345675,2.7256888524 F,0,2.4289268665,9.2701182087,-0.0527570453 O,0,1.1115847222,8.4528616318,4.4958769157 N,0,1.109390894,11.3019363366,5.0512310967 N,0,2.1282599726,11.1151574204,5.9334175059 N,0,2.6192381881,12.802702732,4.513030356 N,0,-0.4822178877,7.3760388233,6.5224176979 N,0,3.7243982647,4.0273995189,11.9551674407 C,0,3.005695062,12.0338256341,5.5686820497 C,0,1.4241275177,12.3141793447,4.2176724936 C,0,-0.0943284681,10.4828974723,5.1000621105 C,0,-0.0380813403,9.2205506128,4.1815500831 C,0,-1.3425047398,8.3670598031,4.4089151297 C,0,-1.4045754914,7.1339352075,3.4844546551 C,0,-1.4530828481,7.9268056588,5.8499145094 C,0,-2.1521492536,7.3472966477,8.1170921405 C,0,-0.8497693368,7.0426483224,7.8149974792 C,0,2.9539904206,4.5376225818,11.2591085286 C,0,0.1292872557,6.4042022079,8.7119497294 C,0,-0.1241984475,6.2671198395,10.0873226886 C,0,0.7950676136,5.6556927717,10.9246504766 C,0,2.0024259013,5.167137939,10.3999169656 C,0,2.2704870844,5.3017505244,9.0297866662 C,0,1.3418659436,5.9141333518,8.2007234077 C,0,0.0894937209,9.6370933039,2.711871265 C,0,1.211756361,9.2625862695,1.9656280823 C,0,1.3218789784,9.6522321896,0.6420513799 C,0,0.3607000635,10.4097572455,-0.0043050368 C,0,-0.7624009017,10.7909228761,0.7249803092 C,0,-0.8718269805,10.4028111251,2.0494419164 H,0,3.9473810283,12.1570069337,6.082058272 H,0,0.7674471298,12.6616599607,3.4357449621 H,0,0.9261729048,7.9813012824,5.3303733729 H,0,-2.1982508801,9.0063542759,4.1885085229 H,0,-2.6948012529,7.1761090324,9.03268905 H,0,-1.0422647144,6.6492639527,10.5151909629 H,0,0.5867735633,5.5594354757,11.9826909182 H,0,3.2000876887,4.9259769649,8.6210236881 H,0,1.5516303273,6.0097011547,7.1440899461 H,0,1.9879264289,8.6680617272,2.4250035083 H,0,0.4837365642,10.6930790308,-1.041420303 H,0,-1.5495291925,11.3831705963,0.276239954 H,0,-0.9452256625,11.1090046892,4.8354970155 H,0,-0.2094328823,10.1693915228,6.1359566176 H,0,-0.5458804242,6.4810680295,3.6474713329 H,0,-2.3139878814,6.5644795957,3.6856021492 H,0,-1.4191757677,7.4364927952,2.4362958263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.749 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7243 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3673 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3617 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4177 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9763 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3606 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3485 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4568 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3217 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3245 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3031 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3846 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1569 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0884 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5753 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) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3712 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4733 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4283 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4052 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4042 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3856 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4042 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0826 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4026 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3873 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) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3962 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3841 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0802 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.384 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) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3599 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2811 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2112 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.3221 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.4647 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8728 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7479 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6917 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7031 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8133 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4822 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4644 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2186 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3137 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8828 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3141 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.334 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4792 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3087 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3115 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6584 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2492 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9915 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8523 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3126 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7637 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.3312 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8635 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6345 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.618 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4159 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8258 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.9284 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.8841 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7709 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4208 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6652 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0903 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4329 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4368 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1146 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6649 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.2824 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.0463 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8481 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7547 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3922 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2154 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2265 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5578 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9853 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3563 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6553 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8767 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1425 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9798 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0924 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1729 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7346 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8813 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9699 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1487 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9633 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4947 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5406 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3654 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.136 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.4964 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9085 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7988 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2926 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2684 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6786 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.053 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7381 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7924 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4695 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2158 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2798 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.5045 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3028 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1092 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.588 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9871 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0256 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0594 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5501 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3376 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8252 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.9013 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -43.9345 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.4546 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.2374 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.7666 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2301 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.144 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7091 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.335 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.4117 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 144.2487 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 28.0255 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.1642 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.1754 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.3985 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1759 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7592 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.044 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6196 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.1138 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2363 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2371 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8196 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5112 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7411 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.9595 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.6455 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.6296 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 177.1138 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.2002 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.5247 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.7938 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.8922 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.6171 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.6355 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.3889 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.0936 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.0426 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.933 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.7716 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.5925 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.6169 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.6785 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9368 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6142 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.2856 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1634 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1283 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4227 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.255 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.128 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5094 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.4666 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4064 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7689 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.0681 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.0589 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3036 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.0956 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.4454 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3262 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1328 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5077 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -166.0333 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5447 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7141 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5243 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.645 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.6291 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -11.5579 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.246 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.567 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4477 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.2078 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3684 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.9761 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.536 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0482 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.282 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8661 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.2224 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8561 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1331 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5006 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9207 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0161 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2864 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6182 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9944 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1243 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1011 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9712 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0511 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.635 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8188 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2348 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5239 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6218 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0394 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.8937 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.364 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.6023 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8327 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1335 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9438 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0662 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.2026 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.7873 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.929 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0649 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0811 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9249 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0104 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9611 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9835 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.045 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8463 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1206 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1817 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8514 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 -2.934833 8.079543 6.766405 2 9 0 -1.990572 10.803435 2.725689 3 9 0 2.428927 9.270118 -0.052757 4 8 0 1.111585 8.452862 4.495877 5 7 0 1.109391 11.301936 5.051231 6 7 0 2.128260 11.115157 5.933418 7 7 0 2.619238 12.802703 4.513030 8 7 0 -0.482218 7.376039 6.522418 9 7 0 3.724398 4.027400 11.955167 10 6 0 3.005695 12.033826 5.568682 11 6 0 1.424128 12.314179 4.217672 12 6 0 -0.094328 10.482897 5.100062 13 6 0 -0.038081 9.220551 4.181550 14 6 0 -1.342505 8.367060 4.408915 15 6 0 -1.404575 7.133935 3.484455 16 6 0 -1.453083 7.926806 5.849915 17 6 0 -2.152149 7.347297 8.117092 18 6 0 -0.849769 7.042648 7.814997 19 6 0 2.953990 4.537623 11.259109 20 6 0 0.129287 6.404202 8.711950 21 6 0 -0.124198 6.267120 10.087323 22 6 0 0.795068 5.655693 10.924650 23 6 0 2.002426 5.167138 10.399917 24 6 0 2.270487 5.301751 9.029787 25 6 0 1.341866 5.914133 8.200723 26 6 0 0.089494 9.637093 2.711871 27 6 0 1.211756 9.262586 1.965628 28 6 0 1.321879 9.652232 0.642051 29 6 0 0.360700 10.409757 -0.004305 30 6 0 -0.762401 10.790923 0.724980 31 6 0 -0.871827 10.402811 2.049442 32 1 0 3.947381 12.157007 6.082058 33 1 0 0.767447 12.661660 3.435745 34 1 0 0.926173 7.981301 5.330373 35 1 0 -2.198251 9.006354 4.188509 36 1 0 -2.694801 7.176109 9.032689 37 1 0 -1.042265 6.649264 10.515191 38 1 0 0.586774 5.559435 11.982691 39 1 0 3.200088 4.925977 8.621024 40 1 0 1.551630 6.009701 7.144090 41 1 0 1.987926 8.668062 2.425004 42 1 0 0.483737 10.693079 -1.041420 43 1 0 -1.549529 11.383171 0.276240 44 1 0 -0.945226 11.109005 4.835497 45 1 0 -0.209433 10.169392 6.135957 46 1 0 -0.545880 6.481068 3.647471 47 1 0 -2.313988 6.564480 3.685602 48 1 0 -1.419176 7.436493 2.436296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963729 0.000000 3 F 8.757189 5.440845 0.000000 4 O 4.654907 4.275761 4.805556 0.000000 5 N 5.448063 3.907227 5.649792 2.902697 0.000000 6 N 5.961857 5.229863 6.271272 3.191860 1.360600 7 N 7.631097 5.333105 5.775966 4.603741 2.195814 8 N 2.563156 5.332666 7.436076 2.794033 4.484449 9 N 9.364213 12.796828 13.166419 9.058285 10.364434 10 C 7.236074 5.878704 6.290574 4.190688 2.097472 11 C 6.590047 4.021012 5.339710 3.883923 1.348523 12 C 4.076920 3.055508 5.864230 2.437276 1.456760 13 C 4.046547 2.904699 4.900810 1.417702 2.530850 14 C 2.859359 3.031363 5.911491 2.457128 3.877868 15 C 3.742601 3.792670 5.636567 3.015560 5.113419 16 C 1.748962 4.280733 7.191385 2.947486 4.312270 17 C 1.724278 6.406108 9.561900 4.998743 5.972966 18 C 2.553857 6.430086 8.809826 4.105140 5.442265 19 C 8.210227 11.684535 12.273162 8.029001 9.364627 20 C 3.997592 7.725436 9.503784 4.789278 6.192678 21 C 4.713071 8.846194 10.879231 6.129347 7.227264 22 C 6.089188 10.073828 11.672063 7.018081 8.153277 23 C 6.786828 10.325001 11.237204 6.815223 8.187900 24 C 6.319366 9.389718 9.912903 5.641710 7.292412 25 C 5.003641 8.061415 8.975760 4.497117 6.245140 26 C 5.292614 2.384789 3.640163 2.372710 3.047047 27 C 6.453004 3.634118 2.356998 2.658542 3.700050 28 C 7.622379 4.079111 1.361736 4.041619 4.712488 29 C 7.882446 3.624407 2.361924 4.964364 5.187964 30 C 6.969208 2.347636 3.619709 4.816432 4.741433 31 C 5.648302 1.367260 4.073967 3.704223 3.707343 32 H 8.028631 6.953895 6.948078 4.927312 3.138143 33 H 6.767272 3.400566 5.141276 4.353883 2.139058 34 H 4.120583 4.822470 5.735627 0.976284 3.337380 35 H 2.836738 2.326471 6.282410 3.369843 4.117582 36 H 2.451499 7.309698 10.638740 6.058163 6.880867 37 H 4.436317 8.878782 11.428017 6.642603 7.492118 38 H 6.779549 10.946887 12.728500 8.043614 9.016351 39 H 7.142957 9.810323 9.731430 5.815290 7.600480 40 H 4.955325 7.419525 7.949502 3.629835 5.708186 41 H 6.589969 4.525337 2.587711 2.258938 3.821805 42 H 8.915118 4.508380 2.605002 6.006199 6.154880 43 H 7.413182 2.555467 4.516784 5.785635 5.465985 44 H 4.106651 2.374324 6.217832 3.376523 2.074901 45 H 3.491810 3.899281 6.787475 2.716878 2.049045 46 H 4.241458 4.649696 5.506357 2.712002 5.286893 47 H 3.488870 4.358299 6.617481 3.994631 6.002330 48 H 4.632556 3.427322 4.936138 3.417547 5.307842 6 7 8 9 10 6 N 0.000000 7 N 2.259728 0.000000 8 N 4.598100 6.565466 0.000000 9 N 9.436389 11.559097 7.643545 0.000000 10 C 1.321694 1.361955 5.896620 10.266771 0.000000 11 C 2.208447 1.324455 5.773321 11.568526 2.098852 12 C 2.456447 3.617948 3.438913 10.161132 3.497875 13 C 3.369215 4.472476 3.013161 10.077410 4.370724 14 C 4.682132 5.948208 2.487792 10.072342 5.804918 15 C 5.859051 7.027373 3.184113 10.378339 6.914001 16 C 4.795683 6.491951 1.303144 8.904257 6.068559 17 C 6.106317 8.094248 2.309217 7.764428 7.420331 18 C 5.384639 7.491010 1.384560 6.867004 6.694953 19 C 8.503457 10.673949 6.503874 1.156872 9.411519 20 C 5.823163 8.048080 2.472338 5.393744 7.060206 21 C 6.769931 9.017373 3.750524 4.828756 7.966759 22 C 7.516353 9.773240 4.895988 3.506320 8.617067 23 C 7.439381 9.661146 5.107612 2.585149 8.455695 24 C 6.588128 8.762819 4.262271 3.506520 7.605302 25 C 5.727979 7.917269 2.877700 4.830329 6.866338 26 C 4.088961 4.434508 4.467604 11.407003 4.733912 27 C 4.473852 4.582869 5.214685 11.554715 4.886715 28 C 5.548780 5.156848 6.558546 12.860693 5.725287 29 C 6.235255 5.588694 7.246521 13.967030 6.379011 30 C 5.965640 5.461874 6.734257 13.856180 6.261374 31 C 4.959156 4.900641 5.414855 12.644942 5.484563 32 H 2.101606 2.154701 6.532451 10.031632 1.079584 33 H 3.237569 2.146990 6.247160 12.484974 3.154893 34 H 3.410239 5.174981 1.941875 8.206784 4.561157 35 H 5.119615 6.142131 3.324128 10.963063 6.176691 36 H 6.955825 8.962415 3.352157 7.724078 8.251813 37 H 7.140664 9.343305 4.096839 5.627502 8.357478 38 H 8.356790 10.601493 5.852980 3.491788 9.429126 39 H 6.832130 8.902573 4.895541 3.492686 7.737964 40 H 5.278628 7.362549 2.527824 5.638875 6.394239 41 H 4.279829 4.674791 4.955778 10.741280 4.716666 42 H 7.178507 6.313700 8.315496 14.961433 7.200787 43 H 6.752897 6.110981 7.497399 14.775623 7.013085 44 H 3.263707 3.959545 4.122513 11.074485 4.123424 45 H 2.529882 4.191610 2.833123 9.330719 3.759649 46 H 5.818192 7.122516 3.011701 9.657825 6.865701 47 H 6.744991 7.996048 3.472972 10.549151 7.858674 48 H 6.192474 7.029781 4.192605 11.344038 7.108220 11 12 13 14 15 11 C 0.000000 12 C 2.537304 0.000000 13 C 3.421973 1.562161 0.000000 14 C 4.823959 2.551940 1.575329 0.000000 15 C 5.947613 3.942396 2.589829 1.542425 0.000000 16 C 5.494688 2.990334 2.541544 1.510805 2.495275 17 C 7.257076 4.813428 4.844260 3.930142 4.697416 18 C 6.774983 4.447120 4.313240 3.687581 4.366892 19 C 10.601752 9.086935 8.998563 8.947045 9.283490 20 C 7.536774 5.452659 5.337073 4.953291 5.496540 21 C 8.568374 6.530424 6.603660 6.175624 6.781490 22 C 9.471785 7.617005 7.672793 7.373977 7.898110 23 C 9.467564 7.793724 7.698176 7.571008 7.956103 24 C 8.546749 6.919492 6.647697 6.618329 6.900268 25 C 7.538703 5.705292 5.384274 5.253618 5.592320 26 C 3.348951 2.540203 1.532886 2.558039 3.015780 27 C 3.798556 3.608281 2.544439 3.646350 3.699079 28 C 4.458866 4.750738 3.816267 4.789559 4.674894 29 C 4.752136 5.125131 4.369739 5.152672 5.100848 30 C 4.393190 4.436501 3.865046 4.447809 4.626083 31 C 3.691336 3.149159 2.576579 3.151656 3.609520 32 H 3.141249 4.483567 5.302699 6.719077 7.786028 33 H 1.078602 2.873955 3.611971 4.882883 5.939343 34 H 4.501099 2.711540 1.945590 2.478869 3.091575 35 H 4.905526 2.727196 2.170774 1.090678 2.152107 36 H 8.157801 5.758721 5.896732 4.962495 5.696435 37 H 8.822307 6.702160 6.909045 6.350399 7.056729 38 H 10.325853 8.489697 8.640139 8.304634 8.869303 39 H 8.782316 7.357290 6.974097 7.086470 7.243089 40 H 6.951735 5.186204 4.649019 4.627563 4.836940 41 H 4.101915 3.845173 2.737774 3.888223 3.871053 42 H 5.583042 6.172207 5.451610 6.200942 6.059437 43 H 5.024371 5.118336 4.713051 5.120428 5.326317 44 H 2.729100 1.089050 2.194725 2.803224 4.223446 45 H 3.308844 1.088399 2.179304 2.741336 4.203906 46 H 6.183142 4.281187 2.836876 2.184347 1.090948 47 H 6.878637 4.720337 3.532765 2.171694 1.091683 48 H 5.920262 4.258104 2.852402 2.182444 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442257 0.000000 18 C 2.237694 1.371228 0.000000 19 C 7.756819 6.621118 5.710135 0.000000 20 C 3.607418 2.539338 1.473326 4.236872 0.000000 21 C 4.740899 3.026743 2.508258 3.720146 1.405239 22 C 5.997089 4.407947 3.781412 2.454158 2.428904 23 C 6.344985 5.217746 4.281865 1.428277 2.808596 24 C 5.555850 4.957518 3.773915 2.453761 2.429230 25 C 4.169999 3.777445 2.495114 3.721216 1.404232 26 C 3.892550 6.283673 5.801315 10.356892 6.815725 27 C 4.896260 7.268061 6.587347 10.570215 7.406413 28 C 6.148117 8.559079 7.935814 11.897265 8.780389 29 C 6.612620 9.036048 8.599078 12.964243 9.595370 30 C 5.911443 8.272441 8.020320 12.801687 9.155878 31 C 4.572970 6.913159 6.673291 11.569584 7.834546 32 H 6.863928 8.029878 7.223046 9.265187 7.388432 33 H 5.760019 7.660386 7.305240 11.488515 8.209833 34 H 2.435929 4.200456 3.195058 7.149886 3.815407 35 H 2.116830 4.264782 4.338890 9.823876 5.714031 36 H 3.497923 1.078005 2.214662 6.620227 2.945198 37 H 4.854450 2.733125 2.735480 4.580666 2.164317 38 H 6.883052 5.063694 4.651155 2.677945 3.408911 39 H 6.191608 5.896031 4.640185 2.677849 3.409286 40 H 3.791897 4.056338 2.698855 4.589881 2.153340 41 H 4.911214 7.161321 6.304484 9.799756 6.935798 42 H 7.674245 10.100520 9.671609 13.974792 10.660597 43 H 6.559086 8.839140 8.727122 13.702796 9.938297 44 H 3.378365 5.135755 5.042002 9.982471 6.190043 45 H 2.580247 3.957684 3.606346 8.244438 4.574617 46 H 2.786383 4.827832 4.216159 8.600180 5.109863 47 H 2.698395 4.503010 4.407322 9.445514 5.591015 48 H 3.448818 5.728582 5.423077 10.264992 6.545777 21 22 23 24 25 21 C 0.000000 22 C 1.385645 0.000000 23 C 2.414582 1.404188 0.000000 24 C 2.790132 2.427477 1.402581 0.000000 25 C 2.415202 2.790261 2.414704 1.387334 0.000000 26 C 8.111700 9.154186 9.096475 7.966680 6.749546 27 C 8.758968 9.666819 9.409308 8.167709 7.078522 28 C 10.137222 11.044533 10.760816 9.496349 8.432515 29 C 10.919593 11.926100 11.765550 10.552433 9.407221 30 C 10.417560 11.525171 11.527169 10.406692 9.170483 31 C 9.070304 10.202107 10.266647 9.198922 7.930128 32 H 8.204308 8.697981 8.443046 7.648243 7.088788 33 H 9.269771 10.255147 10.304985 9.365933 8.280344 34 H 5.164326 6.059833 5.897297 4.761600 3.561586 35 H 6.826500 8.097067 8.424183 7.558550 6.179978 36 H 2.923442 4.250926 5.288593 5.307289 4.310386 37 H 1.082567 2.128528 3.388234 3.872537 3.403124 38 H 2.144462 1.082636 2.159431 3.408949 3.872887 39 H 3.872929 3.409297 2.158012 1.082797 2.146181 40 H 3.396658 3.871737 3.393161 2.138645 1.081484 41 H 8.302815 9.096223 8.709531 7.418561 6.431210 42 H 11.991982 12.986879 12.796353 11.562357 10.439920 43 H 11.156294 12.316241 12.399366 11.322578 10.053257 44 H 7.190244 8.357333 8.657783 7.852202 6.598653 45 H 5.554123 6.656883 6.935144 6.182086 4.977651 46 H 6.457188 7.445584 7.335925 6.188056 4.961563 47 H 6.772417 7.930696 8.103457 7.153475 5.845899 48 H 7.847459 8.951329 8.959720 7.851424 6.570354 26 27 28 29 30 26 C 0.000000 27 C 1.398788 0.000000 28 C 2.408974 1.384127 0.000000 29 C 2.836931 2.433297 1.384011 0.000000 30 C 2.450466 2.787887 2.376492 1.392300 0.000000 31 C 1.396164 2.376648 2.712280 2.395214 1.384487 32 H 5.708890 5.727679 6.539177 7.277430 7.262680 33 H 3.183020 3.729927 4.143522 4.131640 3.631575 34 H 3.209086 3.611753 4.992891 5.888629 5.652867 35 H 2.795007 4.078603 5.038435 5.108567 4.152394 36 H 7.332222 8.340140 9.626407 10.072727 9.263859 37 H 8.432070 9.219820 10.587062 11.259193 10.633903 38 H 10.140152 10.697919 12.078968 12.933089 12.486984 39 H 8.172423 8.188647 9.461985 10.608028 10.604075 40 H 5.911039 6.124806 7.456361 8.478111 8.331854 41 H 2.150665 1.080243 2.142692 3.403367 3.867935 42 H 3.918894 3.408616 2.149400 1.082136 2.163932 43 H 3.415770 3.869833 3.372677 2.162225 1.082449 44 H 2.783335 4.037076 4.984670 5.061430 4.126857 45 H 3.478083 4.498190 5.726724 6.171356 5.474554 46 H 3.352543 3.695230 4.751564 5.439849 5.211783 47 H 4.020675 4.761193 5.658352 5.962846 5.388462 48 H 2.682288 3.236966 3.955022 4.238489 3.822585 31 32 33 34 35 31 C 0.000000 32 H 6.524106 0.000000 33 H 3.116321 4.167689 0.000000 34 H 4.456571 5.208574 5.051789 0.000000 35 H 2.878385 7.161071 4.766894 3.480893 0.000000 36 H 7.905731 8.811024 8.567626 5.240890 5.202158 37 H 9.262131 8.653581 9.462691 5.703631 6.849751 38 H 11.146983 9.467793 11.114159 7.087592 8.965874 39 H 9.474275 7.700168 9.625261 5.033297 8.089421 40 H 7.150385 6.682582 7.656064 2.750995 5.637109 41 H 3.365797 5.420909 4.296510 3.168617 4.555049 42 H 3.387512 8.055052 4.899062 6.938966 6.114757 43 H 2.136500 8.032582 4.121333 6.576175 4.623412 44 H 2.875100 5.156532 2.702460 3.678256 2.531759 45 H 4.146427 4.607887 3.802215 2.593512 3.016721 46 H 4.247353 7.637597 6.322134 2.692545 3.065962 47 H 4.414707 8.730642 6.836174 3.900166 2.495809 48 H 3.041100 8.023389 5.751747 3.764726 2.478240 36 37 38 39 40 36 H 0.000000 37 H 2.281722 0.000000 38 H 4.699455 2.448479 0.000000 39 H 6.323154 4.955314 4.304821 0.000000 40 H 4.791607 4.301355 4.954366 2.464387 0.000000 41 H 8.235009 8.871794 10.147718 7.339155 5.433876 42 H 11.133726 12.338411 13.999728 11.575874 9.490891 43 H 9.781943 11.291736 13.248422 11.571068 9.255200 44 H 6.012080 7.222024 9.177533 8.351267 6.129175 45 H 4.850552 5.680018 7.487986 6.730066 4.628250 46 H 5.839650 6.887689 8.462163 6.417695 4.104641 47 H 5.395410 6.947500 8.846819 7.579453 5.216505 48 H 6.723647 8.125905 9.933823 8.117336 5.746716 41 42 43 44 45 41 H 0.000000 42 H 4.287117 0.000000 43 H 4.950009 2.519251 0.000000 44 H 4.513542 6.062432 4.607296 0.000000 45 H 4.566569 7.229763 6.132324 1.765066 0.000000 46 H 3.563362 6.386459 6.033500 4.794651 4.462005 47 H 4.951831 6.871487 5.952137 4.883490 4.840328 48 H 3.622877 5.130394 4.501011 4.412271 4.756018 46 47 48 46 H 0.000000 47 H 1.770485 0.000000 48 H 1.772689 1.766879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2256805 0.0705549 0.0648355 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 3100.7172935574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.27D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-96222.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3138 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3176 1525. Error on total polarization charges = 0.02218 SCF Done: E(RB3LYP) = -1795.82694217 A.U. after 2 cycles NFock= 2 Conv=0.36D-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 0.13218617D+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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) 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= 4.48D+02 1.17D+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= 1.06D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.83D+00 9.11D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-02 9.28D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.94D-05 4.12D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 8.33D-08 2.10D-05. 75 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.39D-10 1.18D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.12D-13 5.78D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 9.66D-14 1.38D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 9.83D-14 1.88D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 3.12D-13 3.72D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 9.65D-14 1.65D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.64D-13 1.94D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 6.26D-14 1.34D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.92D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 9.41D-14 1.50D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 8.86D-14 1.37D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 3.83D-14 1.06D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 8.63D-14 1.37D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 9.27D-14 1.92D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 9.66D-14 1.76D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 6.76D-14 1.28D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 6.03D-14 1.29D-08. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 6.50D-14 1.18D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 8.83D-14 1.58D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 2.72D-14 7.07D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 1.57D-13 2.06D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 1.13D-13 1.52D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.04D-13 1.55D-08. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 4.61D-14 1.06D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 9.25D-09. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 5.92D-14 1.28D-08. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 5.84D-14 1.25D-08. 1 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 2.55D-14 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1018 with 147 vectors. Isotropic polarizability for W= 0.000000 433.95 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 -- -88.90416 -24.70903 -24.70222 -19.13428 -14.41421 Alpha occ. eigenvalues -- -14.35096 -14.34037 -14.32959 -14.32002 -10.27866 Alpha occ. eigenvalues -- -10.27465 -10.27360 -10.26349 -10.24970 -10.23611 Alpha occ. eigenvalues -- -10.23352 -10.23064 -10.23014 -10.22945 -10.22223 Alpha occ. eigenvalues -- -10.21847 -10.21676 -10.21538 -10.20771 -10.20733 Alpha occ. eigenvalues -- -10.20391 -10.20245 -10.20032 -10.19966 -10.19776 Alpha occ. eigenvalues -- -10.17417 -7.99029 -5.95292 -5.94920 -5.94667 Alpha occ. eigenvalues -- -1.24577 -1.23905 -1.09462 -1.05009 -0.99391 Alpha occ. eigenvalues -- -0.93166 -0.92016 -0.89416 -0.89214 -0.85976 Alpha occ. eigenvalues -- -0.83739 -0.82353 -0.81325 -0.79088 -0.77801 Alpha occ. eigenvalues -- -0.77240 -0.75540 -0.74339 -0.68847 -0.67380 Alpha occ. eigenvalues -- -0.65779 -0.64870 -0.64084 -0.64049 -0.62096 Alpha occ. eigenvalues -- -0.60979 -0.60419 -0.57533 -0.57364 -0.55952 Alpha occ. eigenvalues -- -0.55280 -0.55012 -0.53534 -0.53027 -0.51150 Alpha occ. eigenvalues -- -0.50359 -0.49472 -0.49352 -0.48508 -0.48138 Alpha occ. eigenvalues -- -0.47561 -0.47222 -0.46340 -0.45669 -0.45583 Alpha occ. eigenvalues -- -0.44885 -0.44674 -0.44502 -0.44105 -0.43790 Alpha occ. eigenvalues -- -0.43076 -0.41978 -0.41681 -0.41565 -0.40384 Alpha occ. eigenvalues -- -0.39768 -0.39223 -0.39116 -0.38465 -0.38097 Alpha occ. eigenvalues -- -0.37626 -0.37457 -0.36750 -0.36645 -0.35539 Alpha occ. eigenvalues -- -0.35233 -0.34839 -0.31608 -0.31210 -0.30472 Alpha occ. eigenvalues -- -0.30095 -0.29964 -0.29797 -0.28426 -0.28176 Alpha occ. eigenvalues -- -0.27727 -0.26212 -0.24488 Alpha virt. eigenvalues -- -0.08133 -0.05210 -0.04282 -0.03333 -0.02501 Alpha virt. eigenvalues -- -0.01854 -0.01246 -0.00869 -0.00037 0.00381 Alpha virt. eigenvalues -- 0.00745 0.00803 0.01021 0.01122 0.01392 Alpha virt. eigenvalues -- 0.02088 0.02227 0.02352 0.02585 0.02788 Alpha virt. eigenvalues -- 0.03067 0.03443 0.04049 0.04279 0.04506 Alpha virt. eigenvalues -- 0.05102 0.05281 0.05403 0.05610 0.06053 Alpha virt. eigenvalues -- 0.06251 0.06420 0.07016 0.07238 0.07320 Alpha virt. eigenvalues -- 0.07705 0.07948 0.08209 0.08362 0.08836 Alpha virt. eigenvalues -- 0.09071 0.09250 0.09818 0.09884 0.10087 Alpha virt. eigenvalues -- 0.10325 0.10434 0.10620 0.10770 0.11063 Alpha virt. eigenvalues -- 0.11299 0.11602 0.11831 0.12029 0.12206 Alpha virt. eigenvalues -- 0.12482 0.12642 0.12723 0.12794 0.13042 Alpha virt. eigenvalues -- 0.13095 0.13255 0.13439 0.13556 0.13757 Alpha virt. eigenvalues -- 0.13974 0.14159 0.14384 0.14522 0.14826 Alpha virt. eigenvalues -- 0.14958 0.15166 0.15432 0.15559 0.15855 Alpha virt. eigenvalues -- 0.15941 0.16230 0.16352 0.16566 0.16766 Alpha virt. eigenvalues -- 0.17067 0.17293 0.17421 0.17741 0.18034 Alpha virt. eigenvalues -- 0.18326 0.18523 0.18616 0.18736 0.18910 Alpha virt. eigenvalues -- 0.19079 0.19423 0.19679 0.19863 0.20237 Alpha virt. eigenvalues -- 0.20491 0.20507 0.20859 0.20998 0.21136 Alpha virt. eigenvalues -- 0.21785 0.22046 0.22157 0.22445 0.22542 Alpha virt. eigenvalues -- 0.22994 0.23188 0.23356 0.23476 0.23663 Alpha virt. eigenvalues -- 0.24193 0.24388 0.24497 0.24597 0.24867 Alpha virt. eigenvalues -- 0.24988 0.25303 0.25515 0.25716 0.25796 Alpha virt. eigenvalues -- 0.26214 0.26276 0.26348 0.26722 0.26891 Alpha virt. eigenvalues -- 0.27033 0.27090 0.27479 0.27560 0.27869 Alpha virt. eigenvalues -- 0.28037 0.28212 0.28376 0.28879 0.29188 Alpha virt. eigenvalues -- 0.29399 0.29435 0.29718 0.30085 0.30291 Alpha virt. eigenvalues -- 0.30822 0.30953 0.31040 0.31385 0.31395 Alpha virt. eigenvalues -- 0.31681 0.31940 0.32320 0.32543 0.32892 Alpha virt. eigenvalues -- 0.33254 0.33333 0.33671 0.33729 0.34384 Alpha virt. eigenvalues -- 0.34569 0.35009 0.35219 0.35437 0.35719 Alpha virt. eigenvalues -- 0.36147 0.36425 0.36670 0.36693 0.37226 Alpha virt. eigenvalues -- 0.37855 0.38186 0.38298 0.38839 0.39235 Alpha virt. eigenvalues -- 0.39536 0.40131 0.40350 0.40997 0.41235 Alpha virt. eigenvalues -- 0.41387 0.41878 0.42461 0.42780 0.43034 Alpha virt. eigenvalues -- 0.43481 0.44193 0.44625 0.44871 0.45443 Alpha virt. eigenvalues -- 0.45611 0.46039 0.46284 0.46988 0.47773 Alpha virt. eigenvalues -- 0.48017 0.49016 0.49133 0.50244 0.50338 Alpha virt. eigenvalues -- 0.51209 0.52080 0.52510 0.53396 0.53850 Alpha virt. eigenvalues -- 0.54123 0.54588 0.54894 0.55127 0.55841 Alpha virt. eigenvalues -- 0.57013 0.57190 0.57365 0.57747 0.58358 Alpha virt. eigenvalues -- 0.58607 0.58846 0.59165 0.59567 0.60190 Alpha virt. eigenvalues -- 0.60337 0.60666 0.61347 0.61628 0.62065 Alpha virt. eigenvalues -- 0.62606 0.63049 0.63222 0.63488 0.63953 Alpha virt. eigenvalues -- 0.64441 0.64645 0.65213 0.65710 0.65844 Alpha virt. eigenvalues -- 0.66029 0.66726 0.66990 0.67405 0.68214 Alpha virt. eigenvalues -- 0.68869 0.69019 0.69313 0.70033 0.70269 Alpha virt. eigenvalues -- 0.70747 0.71260 0.71832 0.72284 0.72500 Alpha virt. eigenvalues -- 0.72824 0.73461 0.74119 0.74560 0.74892 Alpha virt. eigenvalues -- 0.75537 0.76260 0.76415 0.77033 0.77144 Alpha virt. eigenvalues -- 0.77328 0.77984 0.78130 0.78582 0.79311 Alpha virt. eigenvalues -- 0.79802 0.80623 0.80945 0.81384 0.81692 Alpha virt. eigenvalues -- 0.82021 0.82807 0.83398 0.83736 0.84924 Alpha virt. eigenvalues -- 0.85139 0.85527 0.86224 0.86749 0.87472 Alpha virt. eigenvalues -- 0.88065 0.88361 0.88449 0.88667 0.89120 Alpha virt. eigenvalues -- 0.89457 0.89750 0.90510 0.90844 0.91272 Alpha virt. eigenvalues -- 0.91824 0.92032 0.92712 0.93484 0.94147 Alpha virt. eigenvalues -- 0.94416 0.95289 0.95581 0.95790 0.96162 Alpha virt. eigenvalues -- 0.96416 0.97581 0.97618 0.97814 0.98489 Alpha virt. eigenvalues -- 0.99563 0.99772 0.99879 1.00194 1.00626 Alpha virt. eigenvalues -- 1.01294 1.02000 1.02665 1.02999 1.03754 Alpha virt. eigenvalues -- 1.04200 1.04237 1.05112 1.05517 1.05852 Alpha virt. eigenvalues -- 1.06311 1.06787 1.07305 1.07478 1.08150 Alpha virt. eigenvalues -- 1.09113 1.09557 1.11078 1.11669 1.12672 Alpha virt. eigenvalues -- 1.12949 1.13604 1.13795 1.14903 1.15849 Alpha virt. eigenvalues -- 1.17338 1.17879 1.18510 1.19270 1.22093 Alpha virt. eigenvalues -- 1.23187 1.24308 1.25266 1.26651 1.27362 Alpha virt. eigenvalues -- 1.27640 1.28047 1.28774 1.29446 1.30143 Alpha virt. eigenvalues -- 1.30888 1.31628 1.32596 1.33526 1.34318 Alpha virt. eigenvalues -- 1.34531 1.36054 1.36369 1.39020 1.40395 Alpha virt. eigenvalues -- 1.41142 1.42067 1.43084 1.43872 1.44180 Alpha virt. eigenvalues -- 1.45104 1.45513 1.46479 1.47201 1.48176 Alpha virt. eigenvalues -- 1.48605 1.49564 1.50429 1.50856 1.51184 Alpha virt. eigenvalues -- 1.51262 1.51657 1.51873 1.53501 1.53649 Alpha virt. eigenvalues -- 1.54429 1.55090 1.55461 1.55816 1.57026 Alpha virt. eigenvalues -- 1.57407 1.57635 1.58019 1.59305 1.59991 Alpha virt. eigenvalues -- 1.60597 1.61394 1.61728 1.62262 1.62725 Alpha virt. eigenvalues -- 1.63087 1.63725 1.64582 1.66041 1.66734 Alpha virt. eigenvalues -- 1.67316 1.67637 1.68454 1.68735 1.69130 Alpha virt. eigenvalues -- 1.69716 1.70011 1.70285 1.71525 1.71946 Alpha virt. eigenvalues -- 1.72670 1.73176 1.73896 1.74306 1.74729 Alpha virt. eigenvalues -- 1.75723 1.76155 1.76365 1.77064 1.77363 Alpha virt. eigenvalues -- 1.78433 1.79404 1.79715 1.80866 1.81367 Alpha virt. eigenvalues -- 1.82199 1.83410 1.84893 1.86442 1.87484 Alpha virt. eigenvalues -- 1.88517 1.88772 1.90466 1.90958 1.91162 Alpha virt. eigenvalues -- 1.91591 1.91848 1.92706 1.93094 1.94608 Alpha virt. eigenvalues -- 1.94819 1.95548 1.96198 1.96539 1.96743 Alpha virt. eigenvalues -- 1.97914 1.98151 1.98465 1.99665 2.00461 Alpha virt. eigenvalues -- 2.01530 2.02408 2.04818 2.05128 2.05592 Alpha virt. eigenvalues -- 2.05802 2.07415 2.07901 2.08166 2.08854 Alpha virt. eigenvalues -- 2.09139 2.09485 2.09514 2.10637 2.11884 Alpha virt. eigenvalues -- 2.12716 2.13357 2.14113 2.14480 2.15559 Alpha virt. eigenvalues -- 2.17742 2.18299 2.20457 2.20471 2.21916 Alpha virt. eigenvalues -- 2.22435 2.25146 2.26473 2.27007 2.27903 Alpha virt. eigenvalues -- 2.28754 2.29688 2.31011 2.31587 2.33275 Alpha virt. eigenvalues -- 2.34003 2.34897 2.35459 2.36405 2.38164 Alpha virt. eigenvalues -- 2.39694 2.40951 2.41571 2.43105 2.44491 Alpha virt. eigenvalues -- 2.44949 2.45618 2.45872 2.46285 2.47095 Alpha virt. eigenvalues -- 2.50754 2.53037 2.53970 2.56019 2.56982 Alpha virt. eigenvalues -- 2.59030 2.60187 2.61061 2.61221 2.61339 Alpha virt. eigenvalues -- 2.62322 2.63241 2.63416 2.63716 2.64530 Alpha virt. eigenvalues -- 2.65663 2.66172 2.67703 2.67736 2.68737 Alpha virt. eigenvalues -- 2.69502 2.70218 2.71039 2.71418 2.72406 Alpha virt. eigenvalues -- 2.73448 2.74062 2.74983 2.75646 2.76112 Alpha virt. eigenvalues -- 2.76742 2.76992 2.77317 2.78096 2.78789 Alpha virt. eigenvalues -- 2.80414 2.80621 2.81039 2.81805 2.82025 Alpha virt. eigenvalues -- 2.82738 2.82871 2.84299 2.84811 2.85273 Alpha virt. eigenvalues -- 2.86630 2.88156 2.89179 2.90150 2.90503 Alpha virt. eigenvalues -- 2.90836 2.92130 2.92602 2.92936 2.94192 Alpha virt. eigenvalues -- 2.95149 2.96010 2.96776 2.97360 2.98703 Alpha virt. eigenvalues -- 3.00361 3.01143 3.01729 3.02548 3.05264 Alpha virt. eigenvalues -- 3.06242 3.06645 3.07653 3.08107 3.09359 Alpha virt. eigenvalues -- 3.10687 3.13218 3.13600 3.13738 3.16794 Alpha virt. eigenvalues -- 3.17761 3.19144 3.19559 3.19989 3.20761 Alpha virt. eigenvalues -- 3.23168 3.24009 3.25891 3.27048 3.30429 Alpha virt. eigenvalues -- 3.34655 3.36484 3.37643 3.40848 3.42484 Alpha virt. eigenvalues -- 3.43453 3.47292 3.49815 3.52420 3.53638 Alpha virt. eigenvalues -- 3.54318 3.55224 3.57127 3.57895 3.61251 Alpha virt. eigenvalues -- 3.65969 3.67788 3.68923 3.69917 3.74363 Alpha virt. eigenvalues -- 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0.000024 29 C -0.000008 -0.000367 0.000156 -0.000011 -0.000013 -0.000492 30 C 0.000014 0.001207 -0.000069 0.000029 -0.000005 0.001183 31 C -0.000111 -0.028796 -0.000529 -0.001781 0.000012 -0.002260 32 H 0.000032 -0.000081 -0.000154 0.000019 -0.000056 -0.000022 33 H -0.000010 0.000103 -0.000054 -0.000024 -0.000019 0.000062 34 H -0.004858 0.002971 0.013174 -0.001785 0.026266 -0.018158 35 H -0.000447 0.020647 0.013362 0.000309 -0.001913 -0.011093 36 H 0.005556 -0.068252 0.034280 0.002422 0.007749 0.011682 37 H 0.028309 -0.027407 0.389688 0.048364 -0.017686 -0.036448 38 H -0.111255 0.043009 -0.013697 0.288871 -0.000002 0.059809 39 H -0.110584 0.070929 0.029612 0.069384 -0.008574 0.235780 40 H 0.055814 -0.124416 -0.031056 -0.046527 -0.113261 0.152046 41 H 0.000082 -0.004088 -0.000548 -0.000326 -0.000009 0.001777 42 H -0.000000 0.000015 0.000002 0.000000 -0.000000 -0.000009 43 H 0.000000 -0.000039 -0.000022 -0.000001 0.000001 0.000023 44 H 0.000067 -0.008286 -0.005587 -0.001483 0.000366 0.001180 45 H 0.001357 0.016479 0.019294 0.005475 0.002289 -0.000588 46 H -0.000499 0.009924 0.005829 0.001432 0.001193 -0.009886 47 H 0.000157 -0.002653 -0.003238 0.000331 -0.000492 0.001828 48 H -0.000021 0.000263 0.001042 -0.000120 -0.000162 -0.000106 25 26 27 28 29 30 1 S 0.622598 -0.043289 0.042843 -0.004513 0.004578 -0.019560 2 F 0.000016 -0.199431 0.074117 -0.007188 0.054318 -0.070217 3 F -0.000007 -0.077344 -0.215068 0.615050 -0.258783 0.041616 4 O -0.005636 -0.727426 0.180695 0.165601 0.016787 0.000037 5 N -0.019988 -0.054052 0.367939 0.095898 0.039607 -0.017081 6 N 0.003003 0.269022 0.116973 -0.025719 0.045617 -0.092211 7 N -0.000358 -0.025981 -0.003848 0.024259 -0.016779 0.008414 8 N 0.285690 -0.265844 -0.060105 0.018473 -0.006403 -0.001550 9 N 0.024875 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C -0.000091 0.046441 0.038818 0.020524 -0.003225 0.007762 11 C 0.007198 -0.113847 0.033133 -0.127347 0.021125 0.138848 12 C -0.015287 -3.479754 -3.503769 0.130295 -0.427166 -0.450984 13 C 0.112537 1.713872 -0.838482 2.544816 -1.530238 0.882363 14 C -0.206025 -3.054513 -0.559176 0.291837 -0.171873 -0.197943 15 C 0.005902 0.597031 -0.038064 0.131231 -0.054663 -0.061347 16 C -0.246511 -0.223282 -1.066902 -0.280463 0.204797 -0.577522 17 C -2.555393 0.058541 -0.069670 0.001546 -0.002726 0.009147 18 C 0.631685 -0.192303 0.125825 -0.006642 0.012815 -0.012770 19 C -1.260395 -0.000169 -0.000024 0.000009 -0.000008 0.000014 20 C 1.111930 -0.086690 0.014931 0.004907 -0.000367 0.001207 21 C -1.141250 -0.008266 0.003552 0.000432 0.000156 -0.000069 22 C -0.744867 -0.006749 0.001720 0.000198 -0.000011 0.000029 23 C 0.270308 0.004524 -0.001280 -0.000265 -0.000013 -0.000005 24 C -0.911332 -0.008053 0.000222 0.000024 -0.000492 0.001183 25 C 9.655346 0.035593 0.006570 -0.002562 -0.001203 0.000747 26 C 0.035593 17.894085 -1.015368 -3.081983 0.008406 -2.681210 27 C 0.006570 -1.015368 14.648312 -1.686672 -2.693152 2.631130 28 C -0.002562 -3.081983 -1.686672 13.715257 -2.380920 3.091252 29 C -0.001203 0.008406 -2.693152 -2.380920 12.384450 -4.522417 30 C 0.000747 -2.681210 2.631130 3.091252 -4.522417 19.784931 31 C 0.007550 -0.220432 -0.915615 -6.200401 4.859417 -12.475718 32 H 0.000089 0.001451 0.000860 0.001222 -0.000772 0.000168 33 H 0.000680 -0.058804 -0.025137 -0.007988 0.010234 0.020437 34 H 0.070203 0.415265 -0.123462 -0.142085 0.066952 -0.068388 35 H -0.023722 -0.398833 0.029296 0.011696 0.018032 0.125961 36 H -0.066335 0.002746 -0.000685 -0.000092 0.000023 0.000018 37 H 0.023878 0.000312 0.000117 -0.000014 -0.000000 0.000007 38 H 0.020338 -0.000045 -0.000001 0.000001 -0.000000 0.000000 39 H 0.007721 -0.000772 0.000176 0.000000 -0.000009 0.000014 40 H 0.361540 -0.013770 0.003686 0.005923 -0.000709 0.000776 41 H 0.001588 -0.008891 0.578694 -0.223969 -0.232280 0.147033 42 H -0.000038 0.095589 -0.118993 -0.238651 0.615631 -0.165055 43 H 0.000086 0.000609 0.087839 0.104585 -0.212502 0.807336 44 H 0.002851 0.067556 -0.012686 -0.019441 0.033669 -0.079389 45 H -0.033769 -0.139808 0.002482 0.024487 -0.014998 0.020629 46 H 0.006152 -0.059934 0.033868 0.004775 0.004114 -0.011991 47 H -0.005278 0.040849 0.000555 0.009640 -0.001215 -0.003400 48 H -0.002114 0.035387 0.004425 -0.032363 0.002586 0.046415 31 32 33 34 35 36 1 S 0.066204 0.000186 0.003061 0.031899 -0.028072 -0.186997 2 F 0.543063 -0.000041 -0.004750 -0.001948 -0.010641 0.000009 3 F -0.006060 -0.000019 -0.000717 0.001098 0.000135 0.000000 4 O -0.153423 0.000100 -0.000134 0.109177 0.029719 -0.000398 5 N -0.047836 0.009486 -0.084776 -0.027608 0.000883 -0.000348 6 N 0.112045 -0.067151 -0.017106 0.051947 -0.007478 0.000178 7 N -0.038398 -0.069017 -0.064795 -0.001808 0.000741 0.000020 8 N -0.105852 -0.000414 0.000860 0.004642 0.027886 0.013690 9 N 0.000000 0.000000 0.000000 0.000031 0.000001 -0.000025 10 C -0.097124 0.437950 0.035264 -0.014523 -0.002270 0.000039 11 C 0.106431 0.015750 0.452976 0.028600 0.000883 -0.000622 12 C -0.414678 -0.008081 0.044815 -0.109226 0.142863 -0.010443 13 C -7.913369 0.010920 -0.034494 -0.315255 -0.326089 -0.001054 14 C -1.026417 0.000548 0.033636 -0.258030 0.424265 -0.017061 15 C -0.500230 0.000471 -0.012038 -0.195090 -0.297188 0.008198 16 C 1.635483 -0.001111 0.011741 -0.027677 -0.042904 0.090888 17 C -0.027554 -0.000220 -0.003624 -0.111165 -0.096769 0.641009 18 C 0.184047 0.000364 0.006953 0.116663 0.315924 -0.236088 19 C -0.000111 0.000032 -0.000010 -0.004858 -0.000447 0.005556 20 C -0.028796 -0.000081 0.000103 0.002971 0.020647 -0.068252 21 C -0.000529 -0.000154 -0.000054 0.013174 0.013362 0.034280 22 C -0.001781 0.000019 -0.000024 -0.001785 0.000309 0.002422 23 C 0.000012 -0.000056 -0.000019 0.026266 -0.001913 0.007749 24 C -0.002260 -0.000022 0.000062 -0.018158 -0.011093 0.011682 25 C 0.007550 0.000089 0.000680 0.070203 -0.023722 -0.066335 26 C -0.220432 0.001451 -0.058804 0.415265 -0.398833 0.002746 27 C -0.915615 0.000860 -0.025137 -0.123462 0.029296 -0.000685 28 C -6.200401 0.001222 -0.007988 -0.142085 0.011696 -0.000092 29 C 4.859417 -0.000772 0.010234 0.066952 0.018032 0.000023 30 C -12.475718 0.000168 0.020437 -0.068388 0.125961 0.000018 31 C 29.409800 -0.005029 -0.010885 0.297341 0.078910 0.000575 32 H -0.005029 0.469810 0.000338 -0.002363 -0.000378 0.000002 33 H -0.010885 0.000338 0.480978 0.003230 0.007498 -0.000067 34 H 0.297341 -0.002363 0.003230 0.864433 0.057718 -0.001453 35 H 0.078910 -0.000378 0.007498 0.057718 0.732534 -0.000877 36 H 0.000575 0.000002 -0.000067 -0.001453 -0.000877 0.442460 37 H 0.000131 -0.000007 0.000007 0.000961 -0.000096 -0.016283 38 H -0.000009 0.000002 0.000000 -0.000152 0.000024 0.002888 39 H -0.000034 -0.000027 0.000002 0.002629 0.000157 -0.000423 40 H -0.010509 0.000290 -0.000041 -0.085512 -0.006996 0.001877 41 H 0.040042 0.000434 -0.002724 -0.050760 -0.009032 0.000029 42 H 0.122929 -0.000015 -0.000480 0.000857 -0.000734 0.000000 43 H -0.492269 0.000008 0.000481 -0.001100 -0.001481 -0.000001 44 H 0.266938 -0.000105 -0.019795 0.003789 -0.036943 0.000602 45 H -0.105049 -0.000641 0.003935 -0.000322 0.031882 0.001424 46 H -0.023706 -0.000072 0.000270 0.025203 0.017525 0.000212 47 H -0.030037 0.000023 -0.000340 -0.014634 -0.044791 0.000010 48 H 0.060454 0.000011 -0.001291 -0.007854 -0.006003 0.000396 37 38 39 40 41 42 1 S 0.042788 -0.001668 -0.000045 0.001627 -0.000405 -0.000031 2 F -0.000002 0.000000 -0.000000 0.000056 0.000862 0.001308 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027192 -0.023669 4 O -0.000129 0.000028 0.000061 0.005004 0.009310 -0.000131 5 N -0.000051 0.000014 0.000140 -0.000544 0.002384 0.000201 6 N 0.000040 0.000007 0.000179 -0.004276 -0.010717 0.000388 7 N -0.000009 -0.000000 0.000002 -0.000057 0.001204 -0.000184 8 N 0.001606 -0.000552 -0.001185 0.016835 -0.005203 -0.000002 9 N -0.000141 0.000563 0.001419 -0.000890 -0.000000 0.000000 10 C -0.000027 0.000001 -0.000024 0.001391 -0.004006 0.000007 11 C 0.000172 -0.000000 0.000041 -0.001276 -0.001104 0.000524 12 C 0.000629 -0.000131 0.000825 -0.011655 -0.000607 -0.001849 13 C 0.002405 -0.000029 -0.002408 0.084867 0.045674 0.008482 14 C 0.000346 0.000147 0.002827 -0.018526 -0.020697 -0.003231 15 C -0.001438 0.000093 -0.000680 0.030433 0.022525 0.001587 16 C -0.030366 0.001775 -0.001055 0.015483 0.010567 0.002289 17 C -0.093719 0.023949 -0.001333 0.087862 0.003816 0.000036 18 C 0.028559 -0.013120 -0.003271 -0.030567 -0.007114 0.000008 19 C 0.028309 -0.111255 -0.110584 0.055814 0.000082 -0.000000 20 C -0.027407 0.043009 0.070929 -0.124416 -0.004088 0.000015 21 C 0.389688 -0.013697 0.029612 -0.031056 -0.000548 0.000002 22 C 0.048364 0.288871 0.069384 -0.046527 -0.000326 0.000000 23 C -0.017686 -0.000002 -0.008574 -0.113261 -0.000009 -0.000000 24 C -0.036448 0.059809 0.235780 0.152046 0.001777 -0.000009 25 C 0.023878 0.020338 0.007721 0.361540 0.001588 -0.000038 26 C 0.000312 -0.000045 -0.000772 -0.013770 -0.008891 0.095589 27 C 0.000117 -0.000001 0.000176 0.003686 0.578694 -0.118993 28 C -0.000014 0.000001 0.000000 0.005923 -0.223969 -0.238651 29 C -0.000000 -0.000000 -0.000009 -0.000709 -0.232280 0.615631 30 C 0.000007 0.000000 0.000014 0.000776 0.147033 -0.165055 31 C 0.000131 -0.000009 -0.000034 -0.010509 0.040042 0.122929 32 H -0.000007 0.000002 -0.000027 0.000290 0.000434 -0.000015 33 H 0.000007 0.000000 0.000002 -0.000041 -0.002724 -0.000480 34 H 0.000961 -0.000152 0.002629 -0.085512 -0.050760 0.000857 35 H -0.000096 0.000024 0.000157 -0.006996 -0.009032 -0.000734 36 H -0.016283 0.002888 -0.000423 0.001877 0.000029 0.000000 37 H 0.556010 -0.030473 0.003919 -0.008222 0.000014 -0.000000 38 H -0.030473 0.496376 -0.004261 0.004712 -0.000003 0.000000 39 H 0.003919 -0.004261 0.498673 -0.033625 -0.000095 0.000000 40 H -0.008222 0.004712 -0.033625 0.598040 0.003319 -0.000008 41 H 0.000014 -0.000003 -0.000095 0.003319 0.512902 -0.006589 42 H -0.000000 0.000000 0.000000 -0.000008 -0.006589 0.484765 43 H 0.000000 0.000000 -0.000000 0.000014 0.003875 -0.020119 44 H 0.000040 -0.000016 -0.000008 -0.000432 0.002537 0.000220 45 H -0.001395 0.000088 0.000012 -0.003468 -0.002346 -0.000212 46 H 0.000122 -0.000037 0.000401 -0.008290 -0.006510 -0.000065 47 H -0.000207 0.000024 -0.000114 0.004110 0.001555 0.000176 48 H -0.000041 0.000002 -0.000010 0.000585 0.002991 -0.000633 43 44 45 46 47 48 1 S 0.000189 -0.023895 -0.090813 0.011854 -0.029105 -0.015796 2 F -0.015662 -0.017725 -0.001538 -0.002042 0.002472 -0.002902 3 F 0.001653 -0.000002 -0.000102 -0.000035 -0.000108 -0.000467 4 O -0.000237 0.010198 -0.004717 0.006168 0.002057 0.000407 5 N -0.001691 -0.081377 0.037092 -0.003682 0.000819 0.001555 6 N -0.000741 0.005209 -0.004607 0.001838 -0.000371 -0.000880 7 N -0.000057 0.002519 0.006517 0.000010 0.000031 0.000215 8 N -0.000102 -0.000471 0.002769 0.017872 -0.010270 0.017413 9 N -0.000000 -0.000000 -0.000002 0.000003 -0.000000 0.000000 10 C -0.000133 -0.021567 -0.008810 -0.000594 0.000261 -0.000088 11 C 0.003477 -0.025108 0.029027 0.000905 -0.000906 -0.005113 12 C -0.006310 0.401077 0.440587 0.000339 -0.016906 -0.020537 13 C 0.018994 -0.044551 -0.172359 -0.117034 0.031516 -0.074602 14 C -0.006567 -0.182590 0.152606 0.075450 -0.077734 -0.132730 15 C 0.003718 0.033989 -0.049035 0.386572 0.507271 0.465089 16 C -0.012571 0.098532 -0.027880 -0.045246 0.039607 -0.011384 17 C 0.000068 0.036567 0.085838 -0.025576 0.047168 0.006986 18 C -0.000874 -0.108735 -0.042737 0.057317 -0.116379 0.019053 19 C 0.000000 0.000067 0.001357 -0.000499 0.000157 -0.000021 20 C -0.000039 -0.008286 0.016479 0.009924 -0.002653 0.000263 21 C -0.000022 -0.005587 0.019294 0.005829 -0.003238 0.001042 22 C -0.000001 -0.001483 0.005475 0.001432 0.000331 -0.000120 23 C 0.000001 0.000366 0.002289 0.001193 -0.000492 -0.000162 24 C 0.000023 0.001180 -0.000588 -0.009886 0.001828 -0.000106 25 C 0.000086 0.002851 -0.033769 0.006152 -0.005278 -0.002114 26 C 0.000609 0.067556 -0.139808 -0.059934 0.040849 0.035387 27 C 0.087839 -0.012686 0.002482 0.033868 0.000555 0.004425 28 C 0.104585 -0.019441 0.024487 0.004775 0.009640 -0.032363 29 C -0.212502 0.033669 -0.014998 0.004114 -0.001215 0.002586 30 C 0.807336 -0.079389 0.020629 -0.011991 -0.003400 0.046415 31 C -0.492269 0.266938 -0.105049 -0.023706 -0.030037 0.060454 32 H 0.000008 -0.000105 -0.000641 -0.000072 0.000023 0.000011 33 H 0.000481 -0.019795 0.003935 0.000270 -0.000340 -0.001291 34 H -0.001100 0.003789 -0.000322 0.025203 -0.014634 -0.007854 35 H -0.001481 -0.036943 0.031882 0.017525 -0.044791 -0.006003 36 H -0.000001 0.000602 0.001424 0.000212 0.000010 0.000396 37 H 0.000000 0.000040 -0.001395 0.000122 -0.000207 -0.000041 38 H 0.000000 -0.000016 0.000088 -0.000037 0.000024 0.000002 39 H -0.000000 -0.000008 0.000012 0.000401 -0.000114 -0.000010 40 H 0.000014 -0.000432 -0.003468 -0.008290 0.004110 0.000585 41 H 0.003875 0.002537 -0.002346 -0.006510 0.001555 0.002991 42 H -0.020119 0.000220 -0.000212 -0.000065 0.000176 -0.000633 43 H 0.492314 -0.001565 0.000516 -0.000121 0.000267 -0.000354 44 H -0.001565 0.559032 -0.070941 -0.002240 0.003942 0.000741 45 H 0.000516 -0.070941 0.582094 0.002293 -0.004714 0.000416 46 H -0.000121 -0.002240 0.002293 0.500808 -0.034354 -0.027772 47 H 0.000267 0.003942 -0.004714 -0.034354 0.554156 -0.023550 48 H -0.000354 0.000741 0.000416 -0.027772 -0.023550 0.540934 Mulliken charges: 1 1 S -0.335587 2 F -0.120658 3 F -0.183714 4 O -0.045002 5 N 0.219574 6 N -0.065373 7 N -0.209175 8 N 0.429844 9 N -0.251248 10 C -0.034484 11 C -0.149125 12 C -1.227926 13 C 0.375288 14 C -0.070597 15 C -0.801802 16 C 0.310742 17 C 0.040233 18 C -0.564236 19 C -1.830346 20 C 0.930703 21 C -0.395995 22 C -0.684432 23 C 2.218548 24 C -0.760974 25 C -0.034509 26 C 0.959566 27 C -0.080623 28 C -0.544659 29 C 0.129610 30 C -0.258646 31 C -0.937261 32 H 0.205245 33 H 0.232531 34 H 0.390169 35 H 0.265898 36 H 0.338521 37 H 0.135735 38 H 0.232727 39 H 0.243637 40 H 0.118338 41 H 0.232001 42 H 0.245682 43 H 0.248466 44 H 0.233316 45 H 0.311262 46 H 0.207235 47 H 0.171974 48 H 0.159528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.335587 2 F -0.120658 3 F -0.183714 4 O 0.345167 5 N 0.219574 6 N -0.065373 7 N -0.209175 8 N 0.429844 9 N -0.251248 10 C 0.170761 11 C 0.083405 12 C -0.683348 13 C 0.375288 14 C 0.195301 15 C -0.263065 16 C 0.310742 17 C 0.378755 18 C -0.564236 19 C -1.830346 20 C 0.930703 21 C -0.260260 22 C -0.451705 23 C 2.218548 24 C -0.517337 25 C 0.083829 26 C 0.959566 27 C 0.151378 28 C -0.544659 29 C 0.375293 30 C -0.010180 31 C -0.937261 APT charges: 1 1 S -0.156363 2 F -0.717826 3 F -0.747425 4 O -0.959148 5 N -0.356161 6 N -0.335774 7 N -0.667166 8 N -0.769749 9 N -0.703411 10 C 0.309519 11 C 0.409031 12 C 0.317785 13 C 0.680399 14 C 0.019512 15 C -0.000998 16 C 0.481555 17 C -0.046742 18 C 0.108234 19 C 0.617671 20 C 0.416922 21 C -0.242144 22 C 0.086840 23 C -0.193930 24 C 0.105162 25 C -0.258033 26 C -0.040603 27 C -0.158247 28 C 0.756374 29 C -0.110360 30 C -0.068566 31 C 0.617683 32 H 0.085132 33 H 0.119615 34 H 0.559515 35 H 0.019791 36 H 0.132854 37 H 0.069585 38 H 0.073218 39 H 0.072351 40 H 0.098398 41 H 0.150304 42 H 0.099123 43 H 0.093857 44 H 0.026842 45 H 0.014155 46 H 0.013274 47 H -0.007715 48 H -0.014341 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.156363 2 F -0.717826 3 F -0.747425 4 O -0.399633 5 N -0.356161 6 N -0.335774 7 N -0.667166 8 N -0.769749 9 N -0.703411 10 C 0.394651 11 C 0.528646 12 C 0.358782 13 C 0.680399 14 C 0.039304 15 C -0.009780 16 C 0.481555 17 C 0.086111 18 C 0.108234 19 C 0.617671 20 C 0.416922 21 C -0.172559 22 C 0.160058 23 C -0.193930 24 C 0.177513 25 C -0.159635 26 C -0.040603 27 C -0.007943 28 C 0.756374 29 C -0.011238 30 C 0.025291 31 C 0.617683 Electronic spatial extent (au): = 100278.6762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3427 Y= 0.9881 Z= -3.1292 Tot= 12.7714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.8768 YY= -199.7951 ZZ= -238.2049 XY= -99.4165 XZ= -91.1693 YZ= -1.9750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0822 YY= 15.1638 ZZ= -23.2460 XY= -99.4165 XZ= -91.1693 YZ= -1.9750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.1136 YYY= -5268.7615 ZZZ= -4003.7468 XYY= -1029.2174 XXY= -1719.4108 XXZ= -1237.7421 XZZ= -1022.7930 YZZ= -1538.1462 YYZ= -1191.2412 XYZ= -553.8532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4166.8718 YYYY= -97546.9703 ZZZZ= -60605.3340 XXXY= -2259.7130 XXXZ= -2869.8983 YYYX= -12065.5269 YYYZ= -27560.6896 ZZZX= -12694.0638 ZZZY= -23861.0845 XXYY= -16580.3628 XXZZ= -11155.5211 YYZZ= -21728.7501 XXYZ= -8499.8630 YYXZ= -4910.1263 ZZXY= -5360.8801 N-N= 3.100717293557D+03 E-N=-1.040917024730D+04 KE= 1.789676159115D+03 Exact polarizability: 471.025 -72.207 340.017 47.956 -92.909 490.817 Approx polarizability: 564.664 -98.390 380.789 37.473 -93.808 539.767 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 --- -5.4682 -0.0010 0.0007 0.0011 2.8761 4.3053 Low frequencies --- 13.7049 22.4927 25.4044 Diagonal vibrational polarizability: 103.5025772 95.1938583 125.7148747 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 -- 13.2149 22.4793 25.3380 Red. masses -- 8.8604 4.1673 6.0593 Frc consts -- 0.0009 0.0012 0.0023 IR Inten -- 0.3594 0.1008 0.3862 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.10 -0.07 -0.00 0.02 0.00 -0.02 0.05 0.03 2 9 0.00 0.07 0.05 -0.02 -0.03 -0.04 -0.01 -0.01 -0.09 3 9 -0.07 0.05 -0.05 0.04 0.02 0.03 0.03 -0.14 0.04 4 8 -0.04 -0.07 -0.06 -0.02 0.01 0.01 -0.03 0.07 0.05 5 7 0.07 -0.12 0.06 -0.03 -0.01 0.03 -0.03 0.03 0.04 6 7 0.03 -0.19 0.09 -0.08 -0.00 0.09 -0.16 0.09 0.19 7 7 0.17 -0.20 0.13 0.02 -0.05 0.08 0.09 -0.08 0.08 8 7 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.02 0.05 0.00 9 7 0.09 0.28 0.05 0.03 0.02 -0.05 0.08 -0.02 -0.13 10 6 0.10 -0.24 0.13 -0.05 -0.02 0.12 -0.08 0.02 0.21 11 6 0.15 -0.13 0.09 0.03 -0.04 0.02 0.11 -0.06 -0.03 12 6 0.02 -0.06 0.02 -0.04 -0.00 -0.01 -0.07 0.08 -0.03 13 6 -0.02 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.05 0.01 14 6 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.05 0.01 15 6 -0.07 0.02 -0.07 -0.00 -0.01 -0.01 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.02 -0.01 -0.01 -0.03 0.05 0.02 17 6 -0.05 -0.09 -0.06 0.01 0.03 0.01 -0.00 0.03 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.01 -0.01 -0.01 0.03 0.00 19 6 0.06 0.22 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.10 20 6 -0.02 0.01 -0.03 0.01 0.02 -0.02 0.01 0.02 -0.02 21 6 -0.03 0.01 -0.03 0.11 0.21 0.02 -0.02 -0.11 -0.04 22 6 -0.01 0.07 -0.02 0.12 0.21 0.01 -0.00 -0.12 -0.06 23 6 0.03 0.14 0.01 0.02 0.01 -0.03 0.04 -0.00 -0.07 24 6 0.05 0.15 0.01 -0.09 -0.18 -0.07 0.07 0.13 -0.05 25 6 0.02 0.08 -0.01 -0.09 -0.18 -0.07 0.05 0.13 -0.03 26 6 -0.03 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 27 6 -0.05 0.01 -0.04 0.01 0.01 0.01 0.00 -0.04 0.03 28 6 -0.05 0.06 -0.02 0.03 0.01 0.01 0.02 -0.10 0.01 29 6 -0.04 0.11 0.01 0.03 -0.01 -0.00 0.03 -0.13 -0.04 30 6 -0.02 0.11 0.04 0.01 -0.02 -0.02 0.02 -0.09 -0.07 31 6 -0.01 0.07 0.03 -0.00 -0.02 -0.02 0.00 -0.03 -0.06 32 1 0.09 -0.30 0.15 -0.08 -0.01 0.17 -0.14 0.04 0.32 33 1 0.19 -0.07 0.08 0.08 -0.06 -0.03 0.23 -0.12 -0.15 34 1 -0.03 -0.06 -0.05 -0.02 -0.00 0.00 -0.05 0.07 0.05 35 1 -0.03 0.02 -0.02 -0.02 -0.02 -0.02 -0.03 0.05 0.01 36 1 -0.06 -0.12 -0.07 0.02 0.04 0.01 0.00 0.03 0.02 37 1 -0.06 -0.05 -0.05 0.20 0.38 0.05 -0.06 -0.21 -0.03 38 1 -0.02 0.06 -0.02 0.20 0.37 0.05 -0.02 -0.22 -0.08 39 1 0.08 0.21 0.03 -0.16 -0.34 -0.11 0.10 0.22 -0.06 40 1 0.03 0.09 -0.01 -0.17 -0.33 -0.10 0.07 0.23 -0.01 41 1 -0.06 -0.02 -0.07 0.01 0.01 0.02 -0.01 -0.02 0.06 42 1 -0.04 0.14 0.02 0.04 -0.00 -0.00 0.05 -0.18 -0.05 43 1 -0.01 0.15 0.07 0.01 -0.03 -0.03 0.03 -0.11 -0.11 44 1 0.06 -0.00 0.03 -0.03 0.00 -0.04 -0.03 0.09 -0.11 45 1 -0.01 -0.08 0.01 -0.08 0.00 -0.01 -0.15 0.11 -0.03 46 1 -0.08 -0.01 -0.08 0.00 -0.01 -0.01 -0.03 0.05 0.01 47 1 -0.08 0.03 -0.08 0.00 -0.02 -0.02 -0.03 0.04 0.04 48 1 -0.06 0.04 -0.06 0.00 -0.01 -0.01 -0.05 0.03 0.02 4 5 6 A A A Frequencies -- 32.9305 34.0631 47.7310 Red. masses -- 7.4652 10.6644 7.4720 Frc consts -- 0.0048 0.0073 0.0100 IR Inten -- 2.4465 0.8711 1.1248 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.02 -0.02 0.08 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.22 -0.10 0.02 -0.03 0.00 3 9 -0.09 0.15 -0.13 0.23 0.34 0.18 0.01 -0.00 -0.04 4 8 0.07 0.05 -0.08 -0.07 -0.05 0.01 0.00 -0.10 -0.05 5 7 0.01 -0.02 0.00 -0.00 -0.05 -0.07 -0.04 -0.09 0.05 6 7 -0.09 0.04 0.13 0.00 -0.07 -0.08 0.02 -0.17 -0.03 7 7 0.10 -0.10 0.03 0.07 -0.17 -0.17 -0.15 0.09 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.00 0.03 -0.04 -0.10 -0.05 9 7 -0.16 -0.14 0.13 0.05 -0.01 -0.07 0.04 0.05 -0.05 10 6 -0.03 -0.01 0.15 0.05 -0.14 -0.14 -0.06 -0.06 0.07 11 6 0.12 -0.10 -0.06 0.04 -0.11 -0.12 -0.14 0.07 0.20 12 6 -0.00 -0.00 -0.05 -0.03 -0.01 -0.03 -0.01 -0.12 0.00 13 6 0.03 0.00 -0.05 -0.06 -0.04 -0.00 0.00 -0.09 -0.04 14 6 0.07 -0.06 -0.03 -0.07 -0.01 0.03 0.00 -0.10 -0.06 15 6 0.14 -0.09 0.00 -0.10 -0.02 0.05 0.04 -0.12 -0.02 16 6 0.09 -0.01 -0.02 -0.05 0.01 0.04 -0.01 -0.03 -0.04 17 6 0.08 0.08 -0.00 -0.01 0.08 0.07 0.05 0.24 0.05 18 6 0.08 0.05 0.01 -0.02 0.03 0.04 -0.00 0.05 -0.01 19 6 -0.10 -0.09 0.11 0.03 -0.01 -0.04 0.02 0.03 -0.04 20 6 0.05 0.04 0.03 -0.01 0.02 0.02 -0.01 0.02 -0.01 21 6 -0.00 0.02 0.02 -0.01 -0.04 0.02 -0.03 -0.04 -0.02 22 6 -0.05 -0.01 0.04 0.00 -0.05 -0.00 -0.02 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.00 -0.02 0.01 0.02 -0.03 24 6 0.02 -0.00 0.10 0.02 0.06 -0.01 0.02 0.07 -0.02 25 6 0.06 0.03 0.07 0.00 0.07 0.01 0.01 0.07 -0.01 26 6 -0.03 0.01 -0.06 -0.04 -0.04 -0.00 0.01 -0.05 -0.03 27 6 -0.03 0.07 -0.09 0.05 0.10 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.08 -0.09 0.12 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.15 0.04 -0.06 0.09 0.11 0.05 0.02 0.02 -0.01 30 6 -0.15 -0.02 -0.03 -0.00 -0.04 -0.02 0.02 0.01 0.00 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.01 32 1 -0.09 0.02 0.24 0.07 -0.17 -0.16 -0.04 -0.09 0.05 33 1 0.22 -0.16 -0.16 0.04 -0.12 -0.13 -0.20 0.16 0.29 34 1 0.11 0.05 -0.07 -0.08 -0.04 0.01 -0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.00 0.04 0.00 -0.11 -0.10 36 1 0.08 0.12 0.01 0.01 0.11 0.09 0.09 0.39 0.09 37 1 -0.01 0.03 -0.01 -0.03 -0.09 0.03 -0.05 -0.10 -0.02 38 1 -0.10 -0.03 0.03 -0.00 -0.10 -0.01 -0.03 -0.09 -0.04 39 1 0.03 -0.01 0.13 0.03 0.10 -0.03 0.03 0.12 -0.02 40 1 0.11 0.05 0.08 0.00 0.12 0.01 0.02 0.11 -0.01 41 1 0.01 0.11 -0.12 0.08 0.17 0.11 0.00 -0.06 -0.05 42 1 -0.19 0.04 -0.07 0.15 0.17 0.08 0.03 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.03 -0.11 -0.06 0.03 0.03 0.02 44 1 0.01 0.00 -0.07 -0.01 0.01 -0.05 -0.02 -0.13 0.02 45 1 -0.04 -0.00 -0.06 -0.04 0.02 -0.02 -0.02 -0.16 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.04 0.05 0.03 -0.12 0.04 47 1 0.16 -0.12 0.00 -0.12 -0.00 0.06 0.03 -0.12 -0.05 48 1 0.15 -0.12 -0.01 -0.10 -0.03 0.04 0.09 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.4621 66.8239 78.0255 Red. masses -- 8.7088 5.7781 5.9638 Frc consts -- 0.0181 0.0152 0.0214 IR Inten -- 2.5707 0.3869 0.6185 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.16 0.04 -0.01 -0.02 -0.00 0.06 0.01 0.09 2 9 0.03 0.02 0.06 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.02 -0.07 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.02 -0.02 -0.06 -0.05 -0.03 -0.04 -0.00 -0.04 6 7 -0.05 0.17 0.08 -0.11 0.09 0.05 -0.06 -0.04 -0.02 7 7 0.03 -0.05 -0.15 -0.06 -0.09 -0.14 -0.03 0.01 0.05 8 7 -0.04 -0.16 -0.04 -0.01 -0.02 0.00 0.04 -0.04 -0.05 9 7 0.14 0.33 0.10 -0.03 -0.12 -0.06 -0.09 0.01 0.24 10 6 -0.04 0.13 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.11 -0.16 -0.03 -0.16 -0.15 -0.03 0.03 0.01 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.01 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.03 -0.11 -0.01 -0.24 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 -0.00 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.04 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.05 -0.00 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.05 0.02 0.08 0.03 0.10 -0.06 -0.03 21 6 -0.09 -0.19 -0.05 0.03 0.06 0.03 0.06 -0.04 -0.04 22 6 -0.07 -0.12 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 23 6 -0.03 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.10 0.02 0.12 -0.07 0.02 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.01 -0.05 -0.04 -0.03 28 6 -0.01 0.02 0.00 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.04 0.03 0.10 0.17 0.08 0.09 0.07 -0.03 30 6 -0.00 0.04 0.05 0.12 0.20 0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.04 0.06 0.08 0.05 0.00 0.05 -0.08 32 1 -0.08 0.23 0.06 -0.14 0.14 0.03 -0.06 -0.05 0.05 33 1 0.11 -0.24 -0.27 0.01 -0.27 -0.23 -0.01 0.06 0.01 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.08 -0.02 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.11 -0.06 -0.08 0.11 0.12 36 1 0.00 0.10 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.11 -0.22 -0.05 0.03 0.05 0.03 0.05 -0.02 -0.07 38 1 -0.06 -0.09 -0.02 0.03 0.02 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 -0.09 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 0.00 -0.01 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.06 0.03 0.15 0.26 0.11 0.15 0.11 -0.01 43 1 -0.00 0.06 0.07 0.19 0.31 0.13 0.13 0.15 -0.07 44 1 -0.00 -0.03 0.05 -0.07 -0.12 0.03 -0.04 0.04 -0.10 45 1 0.07 -0.01 0.02 0.01 -0.09 0.00 -0.10 0.04 -0.07 46 1 0.05 -0.01 0.00 0.02 -0.10 0.04 -0.25 0.06 -0.19 47 1 0.05 -0.01 -0.01 0.02 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.07 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.4006 107.7320 142.6143 Red. masses -- 5.2220 5.8466 6.0552 Frc consts -- 0.0240 0.0400 0.0726 IR Inten -- 0.0387 0.2271 5.3469 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 -0.09 0.03 -0.01 -0.01 -0.10 0.05 0.09 -0.01 3 9 0.01 0.07 -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 -0.06 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.11 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.15 0.08 0.03 0.06 0.09 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.02 0.03 0.12 0.12 0.04 -0.10 0.01 9 7 0.00 -0.02 -0.04 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.01 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -0.03 0.04 0.08 0.00 -0.05 -0.02 0.01 12 6 0.15 -0.09 -0.01 -0.02 0.05 -0.14 -0.03 -0.02 0.02 13 6 0.05 -0.08 -0.03 -0.01 -0.00 -0.06 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 -0.00 0.06 -0.11 0.17 -0.12 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.09 -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 0.00 -0.03 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 0.09 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.09 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 0.00 -0.04 -0.08 0.04 -0.06 0.01 0.17 24 6 -0.01 0.03 0.00 -0.08 -0.08 0.04 -0.05 -0.00 0.17 25 6 -0.01 0.03 0.01 -0.08 -0.05 0.07 -0.03 -0.02 0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 0.02 0.04 -0.02 27 6 0.02 -0.03 -0.05 -0.04 -0.06 -0.10 0.02 0.05 -0.02 28 6 0.01 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.01 -0.01 0.08 0.15 -0.03 -0.03 -0.06 -0.06 30 6 -0.02 -0.03 0.01 0.07 0.14 -0.04 -0.02 -0.04 -0.05 31 6 0.01 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.09 -0.14 -0.10 0.07 0.13 -0.00 -0.06 -0.02 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.00 0.03 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 -0.00 0.02 0.06 0.11 36 1 -0.03 -0.05 -0.00 -0.09 -0.11 0.00 -0.01 0.10 -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 0.01 0.01 -0.01 -0.09 0.07 -0.10 0.04 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.01 -0.05 -0.01 0.19 40 1 -0.02 0.03 0.01 -0.10 -0.04 0.06 -0.01 -0.03 0.15 41 1 0.04 -0.03 -0.07 -0.07 -0.12 -0.12 0.04 0.07 -0.01 42 1 -0.03 0.04 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.04 0.04 0.12 0.21 -0.01 -0.04 -0.08 -0.06 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.04 0.03 45 1 0.22 -0.11 -0.01 -0.10 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.06 0.06 -0.08 0.26 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.06 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.08 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7415 156.9199 169.4718 Red. masses -- 8.4584 7.7961 7.2117 Frc consts -- 0.1103 0.1131 0.1220 IR Inten -- 9.5953 2.3607 2.1368 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.02 -0.02 0.07 0.08 0.01 -0.03 -0.02 2 9 0.17 0.33 0.05 0.05 0.20 -0.03 -0.20 0.09 -0.18 3 9 0.13 0.19 0.05 0.06 0.10 0.04 -0.00 -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 0.02 0.06 -0.01 -0.08 0.13 -0.09 0.01 6 7 -0.03 -0.02 0.02 0.03 -0.00 -0.04 0.15 0.03 0.03 7 7 -0.07 -0.04 -0.02 0.04 0.07 0.04 -0.01 0.06 0.00 8 7 0.03 0.16 0.05 -0.10 -0.19 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.05 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 -0.06 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.01 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.02 -0.09 0.10 0.11 -0.11 0.12 0.14 -0.05 -0.04 16 6 -0.01 0.06 0.03 -0.05 -0.02 0.03 -0.01 -0.05 -0.03 17 6 0.03 0.05 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.00 18 6 0.05 0.13 0.04 -0.11 -0.24 -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 0.07 0.01 -0.07 -0.15 -0.02 0.02 0.04 0.01 21 6 0.03 -0.01 -0.00 -0.01 -0.03 0.01 -0.01 0.02 0.00 22 6 -0.01 -0.11 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.05 0.10 0.19 0.06 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.05 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.01 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 -0.02 -0.03 -0.12 0.08 0.08 28 6 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.08 29 6 -0.10 -0.21 -0.11 -0.03 -0.07 -0.07 0.03 0.01 -0.00 30 6 -0.08 -0.16 -0.10 -0.03 -0.05 -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 0.02 -0.01 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.10 0.05 -0.05 0.01 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.00 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.05 -0.06 -0.11 -0.06 36 1 0.04 -0.01 0.03 -0.08 -0.16 -0.00 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 0.10 0.22 0.06 -0.07 -0.04 0.01 39 1 -0.04 -0.12 -0.07 0.10 0.19 0.07 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 -0.03 -0.10 0.00 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 -0.15 -0.31 -0.14 -0.03 -0.10 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.22 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.10 0.09 0.05 0.06 -0.06 0.08 -0.02 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.08 -0.14 0.24 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.08 -0.01 0.06 0.11 -0.11 0.07 0.19 -0.14 -0.09 48 1 0.11 -0.19 0.07 0.22 -0.21 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 184.8958 204.2810 217.8542 Red. masses -- 4.9373 2.7909 1.5374 Frc consts -- 0.0994 0.0686 0.0430 IR Inten -- 1.3841 6.4590 0.5371 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.04 -0.12 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.06 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.03 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 0.19 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 0.01 -0.01 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 -0.06 -0.01 0.13 0.01 0.00 0.04 10 6 0.00 -0.02 -0.06 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 -0.09 0.14 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 0.01 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 0.05 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.06 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.10 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.04 18 6 -0.03 -0.05 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.03 -0.05 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 0.09 0.02 -0.01 0.04 22 6 0.03 0.03 0.01 0.11 -0.05 0.02 0.03 -0.03 0.01 23 6 0.04 0.05 0.00 0.09 -0.02 -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 0.01 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.12 -0.03 0.01 0.02 -0.02 0.03 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -0.01 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 0.04 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.16 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 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.12 0.06 0.01 0.12 0.05 37 1 -0.00 -0.04 0.01 0.05 -0.08 0.17 0.03 -0.01 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 0.05 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 -0.13 0.26 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.09 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.29 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.27 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.9389 251.3785 273.0706 Red. masses -- 5.4269 6.1149 7.5751 Frc consts -- 0.1632 0.2277 0.3328 IR Inten -- 3.4635 0.2433 0.9927 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 -0.02 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.15 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.13 -0.02 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 -0.03 0.02 0.06 0.01 -0.02 -0.02 8 7 -0.11 -0.03 -0.08 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.07 0.02 -0.04 0.03 0.15 -0.13 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 0.01 0.03 -0.02 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.01 -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 0.09 -0.08 15 6 0.14 0.00 -0.04 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.07 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.01 -0.13 18 6 0.03 -0.00 -0.04 -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 0.15 -0.07 0.16 20 6 0.08 0.04 -0.06 -0.01 -0.03 0.00 0.01 -0.03 -0.04 21 6 0.01 0.06 -0.07 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.09 0.01 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.09 -0.05 0.05 0.05 0.01 0.03 0.13 -0.04 0.13 24 6 0.00 -0.04 0.07 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.01 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.02 0.19 0.32 0.13 -0.07 -0.15 -0.04 28 6 0.04 0.03 -0.05 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 0.02 31 6 0.06 -0.00 -0.02 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 0.09 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.07 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 -0.00 0.15 -0.06 -0.08 -0.06 -0.13 -0.07 -0.16 37 1 0.00 0.11 -0.12 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.13 0.01 -0.00 0.01 0.06 -0.06 0.08 40 1 0.16 0.01 0.01 -0.00 -0.05 0.01 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.16 -0.10 -0.20 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.08 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 -0.02 -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 0.27 -0.17 0.11 0.09 -0.07 0.18 0.16 0.06 47 1 0.35 -0.29 0.06 0.11 -0.14 0.15 0.16 0.00 -0.22 48 1 -0.09 0.03 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9316 284.2277 290.5642 Red. masses -- 5.5503 7.0451 4.5655 Frc consts -- 0.2599 0.3353 0.2271 IR Inten -- 0.2728 1.4635 5.0644 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 -0.00 -0.11 -0.00 -0.04 -0.02 -0.11 2 9 -0.00 -0.00 -0.02 0.01 -0.02 0.04 0.00 0.03 -0.05 3 9 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.03 0.02 -0.07 4 8 0.04 0.10 0.07 -0.08 -0.20 -0.16 -0.02 0.14 0.19 5 7 0.05 -0.16 -0.05 -0.09 0.23 0.07 0.07 -0.06 0.03 6 7 0.04 -0.09 -0.03 -0.07 0.13 0.04 0.10 0.00 0.02 7 7 -0.11 -0.00 0.02 0.15 -0.00 -0.03 -0.02 0.02 -0.01 8 7 0.05 0.16 0.06 0.03 0.03 0.01 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.02 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.01 11 6 -0.04 -0.13 -0.03 0.05 0.19 0.04 0.00 -0.06 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 0.02 0.03 0.01 -0.03 -0.04 -0.01 -0.05 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.03 -0.09 0.03 -0.17 -0.17 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.11 0.21 0.09 0.03 0.16 -0.02 18 6 0.06 0.10 0.04 0.06 0.10 0.03 0.01 0.05 -0.03 19 6 0.02 0.16 0.02 0.03 0.15 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -0.14 -0.04 0.00 -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 0.18 0.02 0.05 0.17 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.07 -0.14 -0.04 0.01 -0.06 0.00 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 0.01 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 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.18 -0.07 0.04 0.12 -0.02 33 1 -0.05 -0.19 -0.04 0.08 0.29 0.05 -0.03 -0.10 0.04 34 1 0.05 0.13 0.09 -0.03 -0.13 -0.11 -0.11 0.07 0.13 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 0.29 0.13 0.03 0.25 -0.00 37 1 -0.14 -0.22 -0.09 -0.14 -0.23 -0.07 -0.02 -0.09 -0.04 38 1 -0.03 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.01 -0.01 0.01 0.02 -0.03 0.04 40 1 -0.09 -0.23 -0.06 -0.11 -0.21 -0.06 0.04 -0.10 0.00 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 0.00 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.09 0.02 0.05 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.07 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.01 -0.13 -0.13 0.08 47 1 0.03 0.16 -0.38 0.01 -0.12 0.13 -0.12 -0.15 0.42 48 1 0.31 0.27 -0.08 -0.11 -0.14 0.02 -0.40 -0.34 0.08 25 26 27 A A A Frequencies -- 315.2868 338.8760 377.0891 Red. masses -- 7.4160 8.5960 4.1395 Frc consts -- 0.4343 0.5816 0.3468 IR Inten -- 6.0317 5.8381 5.2848 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.07 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.14 0.18 -0.19 0.28 -0.00 -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 0.31 0.24 -0.23 -0.23 0.15 -0.15 -0.02 0.01 -0.05 5 7 -0.02 0.01 -0.02 0.07 -0.08 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 0.00 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.05 -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 0.00 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 -0.00 -0.07 12 6 0.03 -0.05 -0.02 -0.07 0.10 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 -0.05 -0.02 0.01 -0.02 0.03 0.06 0.15 0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.01 0.01 0.02 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 -0.01 -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 0.00 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 -0.03 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.02 0.00 -0.06 0.03 0.02 0.02 0.01 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.06 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 -0.01 -0.06 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.05 -0.10 0.04 0.05 0.00 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 0.05 0.15 -0.06 -0.10 -0.06 0.09 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.18 -0.24 -0.12 0.20 -0.11 0.01 -0.03 -0.07 35 1 0.14 0.05 -0.11 -0.25 -0.11 0.06 -0.00 0.16 0.13 36 1 0.03 0.09 0.08 0.03 -0.02 0.00 0.05 0.28 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.01 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 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 -0.12 0.06 0.02 0.04 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.01 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 -0.13 0.06 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.37 45 1 0.12 -0.13 -0.04 -0.15 0.01 -0.04 0.34 -0.15 0.10 46 1 -0.09 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.06 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.16 28 29 30 A A A Frequencies -- 387.4677 393.6650 403.2392 Red. masses -- 4.3002 2.7733 6.5042 Frc consts -- 0.3804 0.2532 0.6231 IR Inten -- 4.0937 4.0249 11.1875 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 0.09 0.03 0.04 0.04 0.02 0.09 -0.05 0.01 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.10 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.01 -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 -0.09 -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 0.04 -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 0.00 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 0.13 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 0.02 -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 0.01 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 -0.00 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -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 0.02 0.01 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 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 0.10 -0.17 28 6 0.06 0.14 0.03 0.07 0.05 0.04 -0.12 0.13 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.08 0.15 -0.24 30 6 -0.10 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.00 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 0.02 -0.07 -0.04 0.01 0.10 0.02 -0.26 -0.14 0.21 35 1 0.06 0.14 0.09 -0.06 -0.05 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.01 0.02 0.03 0.05 -0.03 38 1 -0.00 0.04 -0.01 0.00 -0.02 0.00 -0.04 -0.04 -0.02 39 1 0.02 -0.00 0.02 -0.01 -0.00 -0.01 0.04 0.04 0.03 40 1 0.05 0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.01 0.02 -0.03 -0.03 -0.06 0.04 -0.00 0.09 -0.32 42 1 0.12 0.29 0.08 0.17 0.19 0.10 -0.15 0.20 -0.23 43 1 -0.14 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.08 -0.41 -0.14 -0.12 0.57 -0.06 -0.15 0.22 45 1 -0.33 0.18 -0.10 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.09 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.3985 439.4227 463.6733 Red. masses -- 2.9232 5.5774 12.9514 Frc consts -- 0.2859 0.6345 1.6406 IR Inten -- 0.1766 2.9530 1.5241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.00 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 0.41 -0.16 -0.20 4 8 -0.00 -0.00 0.02 -0.05 0.02 -0.04 -0.03 -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 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.03 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 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 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.03 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 -0.11 0.09 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 0.11 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 -0.12 -0.02 0.17 -0.01 -0.01 0.01 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.04 -0.01 20 6 0.00 0.00 -0.00 0.07 -0.13 -0.12 -0.02 -0.05 -0.01 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.00 22 6 0.09 0.18 0.03 -0.01 0.08 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 24 6 -0.09 -0.18 -0.04 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.04 0.16 -0.04 -0.09 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.08 0.06 -0.08 27 6 -0.00 0.01 -0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.26 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.03 0.11 31 6 0.00 0.00 -0.00 -0.00 0.00 -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 0.01 0.01 0.00 -0.01 0.01 0.01 34 1 -0.02 -0.00 0.01 0.10 0.18 0.08 -0.21 -0.07 0.08 35 1 0.00 -0.01 -0.01 -0.04 -0.16 0.16 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.30 0.10 0.02 0.01 0.04 0.02 37 1 -0.20 -0.41 -0.07 0.08 0.13 -0.25 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.21 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.06 0.15 0.04 0.07 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.02 0.03 0.01 41 1 0.00 0.01 -0.02 0.02 0.07 0.06 -0.14 0.09 -0.01 42 1 -0.01 0.01 -0.01 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.01 0.00 0.00 0.06 0.07 -0.04 0.11 -0.02 -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 0.01 0.00 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.09 -0.16 -0.00 -0.00 -0.01 47 1 -0.00 -0.00 -0.01 -0.05 0.01 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.04 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.5029 481.8770 535.8595 Red. masses -- 5.3221 3.2703 6.9493 Frc consts -- 0.6942 0.4474 1.1757 IR Inten -- 0.4036 6.8678 8.9402 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.03 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.03 -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 0.01 -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 -0.12 0.04 -0.01 -0.01 0.03 0.02 0.00 0.03 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 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 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 -0.01 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.01 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 -0.11 -0.02 -0.03 -0.01 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.01 0.00 0.03 -0.09 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.11 0.18 20 6 0.17 0.27 0.03 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.19 22 6 -0.09 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.04 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.05 -0.19 -0.03 0.01 -0.02 -0.00 -0.15 0.08 -0.03 25 6 0.07 0.01 -0.03 0.02 -0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.03 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.00 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.02 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 0.02 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 0.04 0.01 -0.01 -0.02 -0.08 -0.06 0.23 0.25 0.11 35 1 -0.01 -0.01 0.12 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.15 -0.09 -0.05 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.07 -0.15 -0.11 0.00 -0.01 -0.03 -0.05 0.06 -0.12 38 1 -0.23 -0.40 -0.11 -0.02 -0.03 -0.01 -0.20 0.15 -0.21 39 1 -0.16 -0.46 -0.05 0.00 -0.04 0.01 -0.20 0.13 -0.19 40 1 0.00 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.08 0.02 -0.27 -0.47 -0.17 0.06 0.04 -0.14 42 1 -0.01 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.02 43 1 0.06 0.08 0.00 -0.29 -0.52 -0.17 -0.03 -0.03 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.02 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.03 -0.04 -0.08 -0.05 0.02 0.03 0.02 47 1 0.01 0.03 -0.00 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.08 0.05 -0.07 -0.06 -0.02 0.03 0.04 0.02 37 38 39 A A A Frequencies -- 540.3866 568.7252 570.9539 Red. masses -- 4.8830 4.1793 3.6391 Frc consts -- 0.8401 0.7964 0.6990 IR Inten -- 20.9365 8.9083 26.0386 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.01 -0.00 -0.02 0.02 2 9 0.00 0.05 -0.11 -0.02 0.02 -0.06 0.01 0.01 0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 0.02 0.03 -0.00 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 -0.01 -0.05 -0.02 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 7 0.01 -0.02 -0.02 -0.00 0.03 0.04 0.00 -0.04 -0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 8 7 0.02 0.02 -0.02 -0.04 -0.00 0.02 -0.01 0.01 0.01 9 7 -0.07 0.06 -0.06 -0.04 -0.07 -0.03 -0.03 -0.06 -0.01 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 11 6 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.01 -0.03 -0.03 12 6 -0.06 0.08 0.10 0.04 -0.10 -0.11 -0.03 0.09 0.09 13 6 -0.06 0.02 0.08 -0.02 -0.01 -0.14 0.04 0.07 0.05 14 6 -0.09 -0.02 0.02 -0.06 0.05 -0.07 0.09 0.00 -0.06 15 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.05 16 6 -0.04 -0.06 -0.01 0.02 0.10 0.01 0.03 0.07 -0.01 17 6 0.03 -0.01 -0.05 -0.02 0.05 0.06 0.00 0.03 0.03 18 6 0.05 0.00 0.00 -0.06 -0.08 0.01 -0.03 -0.05 -0.00 19 6 -0.06 0.01 -0.08 0.07 0.21 0.05 0.09 0.18 0.02 20 6 0.05 -0.04 0.05 -0.03 -0.08 -0.01 -0.04 -0.08 -0.02 21 6 0.02 -0.04 0.07 0.04 0.05 0.02 0.03 0.04 0.01 22 6 0.03 -0.01 0.08 -0.01 -0.05 -0.00 -0.02 -0.03 0.00 23 6 -0.02 0.02 -0.01 -0.06 -0.13 -0.03 -0.06 -0.12 -0.02 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 -0.02 -0.03 -0.00 25 6 0.05 -0.05 0.03 0.04 0.06 0.01 0.03 0.05 0.01 26 6 0.08 -0.07 0.11 0.04 -0.08 -0.06 0.04 0.11 0.04 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.00 0.04 0.01 28 6 -0.04 0.02 -0.13 0.04 0.10 0.03 -0.10 -0.18 -0.06 29 6 -0.09 0.07 -0.04 -0.08 -0.01 0.06 0.04 0.05 0.00 30 6 0.03 -0.08 0.20 -0.03 -0.00 0.09 -0.00 -0.02 -0.02 31 6 0.07 -0.14 0.14 0.06 0.04 0.07 -0.07 -0.11 -0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 -0.03 0.01 0.03 33 1 0.03 -0.03 -0.04 -0.03 0.05 0.07 0.02 -0.06 -0.06 34 1 0.26 0.26 0.05 -0.00 0.30 0.16 -0.09 -0.22 -0.13 35 1 -0.11 -0.03 0.04 -0.07 0.04 -0.07 0.08 -0.02 -0.10 36 1 0.03 -0.05 -0.05 -0.05 0.13 0.06 0.00 0.06 0.04 37 1 0.01 -0.03 0.05 0.14 0.26 0.06 0.13 0.25 0.04 38 1 0.09 -0.03 0.09 0.09 0.12 0.03 0.07 0.15 0.03 39 1 0.08 -0.03 0.08 0.08 0.12 0.03 0.06 0.14 0.03 40 1 0.03 -0.03 0.02 0.13 0.27 0.05 0.13 0.25 0.05 41 1 0.15 0.08 -0.25 0.03 -0.14 -0.10 0.09 0.20 0.08 42 1 -0.27 0.26 -0.01 -0.23 -0.16 0.00 0.23 0.37 0.11 43 1 -0.05 -0.02 0.42 -0.13 -0.13 0.11 0.12 0.20 0.04 44 1 -0.03 0.11 0.07 -0.02 -0.09 0.12 0.01 0.10 -0.02 45 1 -0.06 0.15 0.12 0.17 -0.30 -0.15 -0.08 0.18 0.11 46 1 0.03 0.05 0.06 0.04 0.08 0.07 -0.07 -0.15 -0.11 47 1 0.02 -0.07 -0.05 0.03 -0.04 -0.04 -0.06 0.05 0.07 48 1 0.04 -0.01 0.00 0.05 -0.04 -0.03 -0.10 -0.10 -0.06 40 41 42 A A A Frequencies -- 576.0661 582.3740 604.3751 Red. masses -- 6.0392 4.8337 1.3529 Frc consts -- 1.1808 0.9659 0.2912 IR Inten -- 1.0179 4.6493 169.0404 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 0.03 -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 0.04 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 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 0.06 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.10 0.03 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.03 13 6 -0.03 -0.06 0.07 -0.03 -0.07 0.10 0.03 0.00 -0.01 14 6 -0.03 -0.06 0.12 -0.03 -0.06 0.12 -0.01 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 -0.10 0.02 -0.02 -0.09 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.00 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.02 -0.00 19 6 0.34 0.03 -0.32 -0.08 0.16 0.22 -0.00 0.01 0.00 20 6 0.01 -0.07 -0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 0.04 0.01 -0.06 -0.06 0.03 0.05 -0.00 -0.01 0.00 22 6 -0.10 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.12 -0.07 0.08 -0.00 -0.14 -0.09 -0.00 -0.01 -0.00 24 6 -0.15 0.04 0.12 0.07 -0.02 -0.08 0.01 0.00 0.00 25 6 0.03 0.03 -0.06 -0.04 0.03 0.08 0.00 -0.00 0.00 26 6 -0.08 -0.05 0.02 -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 0.01 0.00 0.01 28 6 0.05 0.09 0.02 0.06 0.10 0.02 -0.03 -0.05 -0.01 29 6 0.02 -0.03 -0.06 0.03 -0.03 -0.07 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 0.06 -0.00 0.02 0.06 -0.01 -0.02 0.02 -0.02 32 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 33 1 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 34 1 0.13 0.03 0.04 0.11 -0.09 -0.03 0.30 0.74 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.14 -0.01 0.03 0.02 36 1 0.05 -0.08 -0.05 0.15 -0.14 -0.08 -0.00 -0.06 -0.02 37 1 0.09 0.23 -0.16 0.08 0.23 0.19 0.01 0.02 0.01 38 1 -0.16 0.23 0.15 0.25 0.18 -0.06 0.02 0.03 0.01 39 1 -0.05 0.14 0.25 0.15 0.23 -0.15 0.02 0.02 0.01 40 1 0.24 0.11 -0.01 -0.03 0.30 0.10 0.01 0.02 0.01 41 1 -0.11 -0.07 -0.01 -0.13 -0.06 -0.01 0.02 0.03 0.03 42 1 -0.05 -0.21 -0.12 -0.04 -0.22 -0.13 0.10 0.08 0.04 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.10 0.01 0.02 -0.06 44 1 -0.00 -0.01 -0.06 0.00 0.01 -0.08 0.02 -0.04 -0.06 45 1 -0.07 0.09 0.04 -0.10 0.14 0.07 -0.01 -0.00 -0.02 46 1 0.02 0.03 -0.03 0.03 0.04 -0.01 0.01 0.05 0.09 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.01 0.00 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.07 0.00 -0.06 0.00 43 44 45 A A A Frequencies -- 625.0961 636.6719 648.7729 Red. masses -- 3.2456 5.1184 4.2128 Frc consts -- 0.7472 1.2224 1.0447 IR Inten -- 10.7394 5.7687 8.5717 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.01 0.16 -0.05 -0.02 -0.03 0.01 0.03 2 9 0.00 -0.00 0.00 0.00 -0.02 0.05 -0.01 0.01 -0.02 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.03 0.00 -0.03 0.01 4 8 -0.06 -0.04 -0.00 0.11 -0.06 -0.02 -0.06 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.07 0.12 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.05 0.06 -0.10 -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 -0.16 0.08 -0.02 0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.03 0.02 -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 -0.01 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.02 0.03 0.04 -0.04 0.05 0.09 -0.02 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.11 0.06 0.08 -0.03 14 6 0.09 -0.06 0.02 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.05 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.20 0.10 -0.14 0.13 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.09 -0.07 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.05 0.02 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.00 -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 0.05 0.02 0.00 0.03 23 6 0.04 0.06 0.00 0.01 0.02 0.01 -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 -0.02 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.00 -0.12 0.02 0.01 0.04 -0.08 -0.02 28 6 0.03 0.05 0.01 0.05 0.11 0.03 0.09 0.14 0.06 29 6 -0.00 -0.02 -0.02 0.06 -0.05 -0.11 -0.07 -0.06 0.03 30 6 0.02 0.01 0.00 0.11 0.00 -0.04 -0.03 0.10 0.02 31 6 0.00 -0.00 0.00 -0.02 -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 -0.11 -0.13 0.20 -0.34 -0.33 34 1 0.19 0.47 0.33 0.32 0.24 0.19 -0.10 0.07 0.05 35 1 0.06 -0.11 -0.00 -0.00 0.13 -0.21 0.14 0.03 -0.05 36 1 0.21 0.34 0.12 -0.10 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.08 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.18 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.17 -0.07 -0.01 -0.10 0.02 0.01 0.09 0.02 40 1 -0.08 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.03 -0.03 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.05 -0.09 -0.05 -0.01 -0.23 -0.17 -0.20 -0.30 -0.05 43 1 0.01 -0.01 0.00 0.12 -0.01 -0.06 -0.02 0.11 0.02 44 1 -0.03 0.03 0.07 -0.01 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.03 0.05 -0.17 0.22 0.13 0.01 -0.02 0.04 46 1 -0.06 -0.17 -0.21 0.04 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.09 -0.03 -0.05 0.18 0.22 48 1 -0.04 0.11 -0.02 0.02 -0.12 -0.06 -0.11 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4965 665.9832 689.6132 Red. masses -- 6.7327 3.8372 3.6169 Frc consts -- 1.7305 1.0027 1.0134 IR Inten -- 6.2401 32.9282 38.9293 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 0.04 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.14 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.08 0.12 -0.15 -0.16 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 -0.06 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 -0.02 -0.03 -0.08 -0.04 -0.00 -0.01 -0.01 14 6 -0.04 0.01 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.04 -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 -0.02 -0.01 19 6 0.15 -0.04 -0.21 -0.03 0.00 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 0.04 -0.01 -0.05 -0.00 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 -0.10 0.30 -0.02 0.04 -0.07 0.00 0.01 -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 0.01 0.03 -0.01 0.00 28 6 -0.01 -0.02 -0.00 -0.06 -0.12 -0.03 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.03 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 0.10 -0.06 -0.08 -0.34 0.54 0.52 33 1 0.16 -0.21 -0.21 0.31 -0.32 -0.36 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.06 -0.00 -0.10 -0.06 0.01 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.02 36 1 -0.11 -0.01 -0.02 0.08 0.10 0.02 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 -0.02 -0.00 39 1 0.24 -0.12 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 0.11 0.05 0.03 -0.01 0.01 42 1 0.01 0.03 0.04 0.12 0.21 0.09 -0.00 0.01 0.03 43 1 -0.03 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 -0.08 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.14 -0.17 -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 -0.03 -0.01 0.05 -0.14 -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 -- 699.3275 709.0836 736.4816 Red. masses -- 5.8405 5.7101 3.1273 Frc consts -- 1.6829 1.6916 0.9994 IR Inten -- 16.1138 38.4012 3.0094 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 -0.02 0.01 -0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.02 0.02 0.02 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.03 0.01 0.02 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.02 0.01 0.01 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.01 -0.01 0.00 6 7 0.04 -0.03 -0.03 0.03 -0.04 -0.02 0.01 0.01 -0.00 7 7 0.02 -0.01 -0.02 -0.00 -0.01 -0.01 0.02 0.01 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.05 0.01 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.01 0.01 -0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 -0.02 -0.07 -0.03 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.02 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.10 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.02 -0.00 0.00 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.03 -0.02 0.02 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.06 -0.02 18 6 0.08 0.26 0.10 -0.05 -0.15 -0.02 0.00 -0.03 0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.02 0.01 20 6 0.03 0.06 0.01 -0.03 -0.07 -0.01 0.04 0.07 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.03 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.01 0.05 0.00 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.02 -0.05 -0.08 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.02 0.05 -0.00 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.02 -0.04 -0.03 26 6 -0.05 -0.02 0.06 -0.03 -0.01 0.04 0.13 0.19 0.06 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.01 -0.06 -0.03 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.10 0.03 29 6 0.12 -0.00 -0.11 0.14 -0.02 -0.13 -0.02 -0.08 -0.05 30 6 0.18 -0.14 0.04 0.24 -0.17 0.07 0.06 0.03 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.10 -0.17 -0.05 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 0.01 -0.00 0.00 33 1 0.04 -0.02 -0.03 0.02 -0.07 -0.05 0.03 0.01 -0.01 34 1 0.02 0.20 0.11 -0.25 -0.17 -0.16 -0.02 -0.06 -0.04 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.11 0.01 0.07 36 1 -0.12 -0.33 -0.11 0.01 0.02 0.02 0.15 0.47 0.17 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.08 -0.13 -0.04 38 1 0.12 0.30 0.03 -0.11 -0.20 -0.04 0.02 0.10 0.01 39 1 0.16 0.28 0.07 -0.11 -0.21 -0.05 0.05 0.11 0.02 40 1 0.03 0.01 0.01 0.00 0.03 -0.01 -0.07 -0.11 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.18 -0.38 -0.16 42 1 0.10 0.05 -0.10 0.09 0.01 -0.13 0.02 -0.03 -0.03 43 1 0.15 -0.19 0.04 0.23 -0.19 0.07 0.23 0.33 0.10 44 1 -0.04 -0.08 0.02 -0.01 -0.06 0.04 -0.01 -0.09 -0.10 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.07 -0.04 -0.03 46 1 -0.03 -0.08 -0.10 -0.03 0.01 0.13 0.05 0.11 0.09 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.04 -0.12 -0.07 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.06 -0.02 -0.01 52 53 54 A A A Frequencies -- 737.3505 754.8119 764.1106 Red. masses -- 2.2343 4.8891 6.1201 Frc consts -- 0.7157 1.6412 2.1053 IR Inten -- 23.4843 42.8510 56.2407 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 0.00 -0.01 -0.01 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 0.00 0.00 -0.00 -0.07 0.02 0.05 0.12 -0.03 -0.10 4 8 -0.02 0.00 -0.00 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 0.01 0.01 0.01 0.05 0.11 0.05 0.01 0.12 0.08 6 7 -0.00 -0.01 0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 -0.01 -0.01 0.00 -0.10 -0.06 0.01 -0.06 -0.04 0.00 8 7 0.01 0.06 0.02 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 -0.01 -0.01 0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 -0.01 -0.01 -0.01 -0.07 -0.02 -0.05 -0.04 -0.01 -0.04 12 6 0.03 0.04 0.00 0.28 0.20 -0.01 0.27 0.00 -0.15 13 6 0.00 0.01 0.00 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 0.05 0.01 -0.00 -0.20 -0.03 0.07 -0.05 -0.00 0.02 15 6 0.01 0.01 0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 -0.02 -0.05 -0.03 -0.01 0.03 0.07 -0.01 0.00 0.02 17 6 -0.03 -0.08 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 -0.02 -0.05 -0.02 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 0.01 0.04 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 0.05 0.11 0.02 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.02 -0.05 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 0.03 0.06 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 -0.06 -0.12 -0.02 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 0.03 0.06 0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 -0.03 -0.06 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 -0.06 -0.09 -0.03 0.07 -0.07 -0.05 -0.15 0.13 0.10 27 6 0.01 0.03 0.01 0.13 -0.06 -0.03 -0.27 0.13 0.05 28 6 -0.02 -0.04 -0.02 -0.01 0.00 -0.01 0.02 -0.00 0.02 29 6 0.02 0.04 0.01 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 -0.01 -0.02 -0.00 0.03 -0.00 -0.05 -0.04 -0.01 0.10 31 6 0.05 0.08 0.03 0.01 0.02 0.00 -0.03 -0.03 0.01 32 1 -0.01 0.00 0.00 -0.09 -0.01 0.01 -0.06 0.01 0.02 33 1 -0.02 -0.02 -0.00 -0.12 -0.15 -0.07 -0.03 -0.16 -0.11 34 1 -0.03 -0.02 -0.02 -0.01 -0.06 -0.03 -0.09 0.03 0.02 35 1 0.05 0.01 -0.01 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 0.20 0.72 0.26 0.03 -0.04 -0.00 0.01 -0.01 0.00 37 1 -0.10 -0.23 -0.03 -0.02 0.06 -0.01 -0.02 0.01 -0.01 38 1 0.06 0.12 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 39 1 0.07 0.15 0.04 -0.00 -0.00 -0.02 0.00 0.00 -0.01 40 1 -0.08 -0.19 -0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 0.09 0.18 0.06 0.22 0.00 -0.11 -0.46 0.03 0.25 42 1 -0.00 0.01 0.00 0.09 -0.06 -0.07 -0.17 0.09 0.13 43 1 -0.09 -0.16 -0.05 0.03 -0.06 -0.11 -0.03 0.07 0.20 44 1 0.02 0.05 0.05 0.27 0.22 0.08 0.24 -0.03 -0.13 45 1 0.06 0.00 -0.00 0.32 0.16 -0.01 0.20 -0.03 -0.17 46 1 -0.03 -0.04 -0.00 0.08 0.08 0.01 0.00 -0.03 -0.02 47 1 -0.01 0.07 0.07 0.04 -0.31 -0.28 -0.00 -0.08 -0.06 48 1 -0.03 -0.03 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 773.1607 778.6901 785.8380 Red. masses -- 2.1564 4.8802 3.6224 Frc consts -- 0.7595 1.7435 1.3180 IR Inten -- 57.2882 7.5458 14.1315 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.03 -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 0.02 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.03 -0.02 -0.10 0.06 -0.09 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -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 -0.01 -0.02 0.01 14 6 -0.01 -0.00 0.00 0.04 -0.09 0.12 -0.16 0.13 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.02 -0.02 0.02 0.21 -0.01 -0.04 17 6 -0.07 -0.12 -0.07 -0.05 0.10 -0.03 -0.08 0.05 0.01 18 6 0.02 0.14 0.03 -0.09 0.00 -0.13 -0.06 -0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.02 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 -0.04 0.17 -0.03 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.04 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.06 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.00 0.02 0.05 -0.07 -0.02 0.21 -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 -0.03 0.01 0.01 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 -0.01 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 0.02 34 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.10 -0.15 -0.04 35 1 -0.01 -0.00 0.02 -0.01 -0.16 0.08 -0.13 0.23 0.08 36 1 0.21 0.76 0.26 -0.13 -0.33 -0.16 -0.12 -0.18 -0.05 37 1 0.19 0.23 0.07 0.19 -0.28 0.08 0.03 -0.11 -0.02 38 1 -0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.02 0.03 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.26 0.11 0.09 -0.25 0.22 0.03 -0.13 0.05 41 1 -0.01 -0.00 0.00 -0.02 -0.11 -0.06 0.01 0.13 0.08 42 1 -0.00 0.00 0.00 0.03 0.05 0.01 -0.04 -0.07 -0.01 43 1 0.00 0.00 0.00 0.06 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 0.09 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.28 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.00 0.00 -0.03 0.26 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1229 846.5493 850.7264 Red. masses -- 1.5257 1.5900 2.7514 Frc consts -- 0.6224 0.6714 1.1732 IR Inten -- 60.9109 18.8626 20.5117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 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 0.00 -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 -0.01 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 0.00 0.01 -0.03 0.00 0.03 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 0.03 -0.03 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 -0.01 -0.00 0.01 -0.04 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.05 -0.05 0.09 0.13 -0.11 0.20 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.06 -0.04 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 0.01 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.05 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.05 0.05 0.05 -0.08 23 6 -0.00 0.00 -0.00 0.02 0.02 0.01 0.02 -0.00 0.01 24 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.11 -0.03 0.04 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 27 6 0.01 0.02 0.01 -0.00 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 0.00 0.00 -0.00 0.01 0.01 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 -0.01 0.01 0.01 -0.02 0.04 0.04 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 0.02 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.14 -0.05 0.15 0.28 -0.19 0.28 37 1 -0.01 -0.00 -0.00 0.29 0.51 0.10 -0.09 -0.34 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.19 -0.28 -0.16 39 1 0.00 -0.01 0.00 -0.18 -0.26 -0.07 0.08 0.44 0.04 40 1 -0.00 -0.00 -0.01 -0.15 -0.28 -0.02 0.14 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.00 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.00 0.01 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.00 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.04 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 0.01 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.07 -0.04 61 62 63 A A A Frequencies -- 865.7188 866.9362 874.6838 Red. masses -- 1.7603 1.7908 2.8157 Frc consts -- 0.7773 0.7930 1.2692 IR Inten -- 35.7847 59.4003 17.9139 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 2 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.03 3 9 -0.02 0.01 0.01 -0.00 0.00 0.00 0.05 -0.02 -0.03 4 8 0.05 -0.04 0.02 0.01 -0.01 0.00 -0.09 0.09 -0.03 5 7 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.05 0.05 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 7 7 -0.02 0.03 0.03 -0.00 0.01 0.01 -0.02 0.02 0.03 8 7 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.01 -0.00 -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 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.02 11 6 0.07 -0.11 -0.10 0.02 -0.03 -0.02 0.06 -0.08 -0.11 12 6 -0.05 0.06 0.00 -0.01 0.01 -0.00 0.11 -0.12 -0.02 13 6 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.04 0.12 14 6 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.04 -0.03 15 6 -0.01 0.00 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.03 16 6 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.01 17 6 -0.00 0.00 -0.03 -0.02 0.05 -0.03 0.00 -0.02 0.04 18 6 0.01 0.02 0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.01 -0.03 -0.01 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.01 0.01 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.01 -0.02 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 25 6 0.01 0.02 0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.05 -0.00 0.00 -0.01 0.01 -0.04 0.10 27 6 -0.03 0.03 -0.04 -0.00 0.00 -0.00 0.04 -0.06 0.08 28 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 29 6 0.01 -0.02 0.05 0.00 -0.00 0.01 -0.02 0.04 -0.10 30 6 0.03 -0.02 0.03 0.00 -0.00 0.00 -0.05 0.05 -0.06 31 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.04 -0.02 -0.01 32 1 -0.03 0.07 0.05 -0.01 0.02 0.01 -0.09 0.10 0.13 33 1 -0.37 0.56 0.58 -0.09 0.13 0.13 -0.29 0.47 0.44 34 1 -0.05 0.02 0.04 -0.01 -0.01 0.00 0.08 -0.04 -0.07 35 1 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.05 0.06 -0.05 36 1 -0.01 0.03 -0.02 -0.09 -0.04 -0.08 0.02 -0.03 0.05 37 1 -0.03 -0.05 -0.01 0.12 0.27 0.05 -0.00 -0.01 -0.00 38 1 -0.02 -0.06 -0.01 0.15 0.28 0.08 -0.01 -0.01 -0.01 39 1 -0.06 -0.13 -0.02 0.29 0.54 0.11 -0.01 -0.00 -0.00 40 1 -0.05 -0.11 -0.02 0.24 0.48 0.08 -0.00 -0.01 0.00 41 1 -0.06 0.02 -0.00 -0.01 -0.00 -0.00 0.10 -0.04 0.02 42 1 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.06 0.01 -0.10 43 1 0.05 -0.03 -0.01 0.01 -0.01 -0.00 -0.11 0.06 0.04 44 1 -0.10 0.07 0.17 -0.01 0.01 0.03 0.15 -0.20 -0.33 45 1 0.07 -0.07 -0.02 0.02 -0.01 -0.00 -0.13 0.10 0.02 46 1 0.02 0.03 -0.02 0.00 0.01 -0.00 -0.03 -0.05 0.03 47 1 0.00 -0.05 -0.07 0.00 -0.01 -0.02 -0.01 0.08 0.11 48 1 0.02 0.08 0.04 0.01 0.02 0.01 -0.04 -0.15 -0.07 64 65 66 A A A Frequencies -- 893.9839 909.1165 921.9397 Red. masses -- 1.4113 1.5595 5.0552 Frc consts -- 0.6645 0.7594 2.5316 IR Inten -- 10.8502 37.1785 6.4332 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 0.01 -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 -0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.16 0.03 -0.22 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 0.01 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 -0.03 -0.15 -0.08 0.34 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.00 -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 -0.00 -0.05 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 -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 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.02 -0.03 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.01 -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 0.00 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 -0.41 0.63 0.61 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.07 -0.10 -0.10 0.01 0.01 0.00 -0.01 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.01 0.01 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.12 -0.19 0.49 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 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.07 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.44 0.79 0.24 0.10 0.19 0.04 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.01 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.04 -0.03 0.01 -0.03 -0.04 44 1 -0.00 0.02 0.01 0.02 -0.07 -0.11 0.02 0.01 -0.00 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.04 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 -0.00 -0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 0.00 -0.00 -0.02 0.33 0.17 67 68 69 A A A Frequencies -- 933.3505 958.7381 972.3976 Red. masses -- 2.8822 1.3795 6.0378 Frc consts -- 1.4793 0.7471 3.3637 IR Inten -- 38.3720 3.4079 18.7737 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 -0.00 -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 -0.00 5 7 0.01 -0.02 0.03 -0.00 -0.01 -0.00 0.04 -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 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 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 -0.23 -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 -0.01 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.11 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.08 15 6 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.02 -0.07 -0.05 16 6 -0.00 0.00 0.01 -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 0.01 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 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 -0.02 -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 0.05 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 0.00 0.01 29 6 0.04 -0.05 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 -0.32 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.00 -0.14 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.09 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.08 0.14 36 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.02 -0.00 0.03 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 0.01 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.06 -0.09 -0.15 0.03 42 1 -0.10 -0.12 0.13 -0.31 -0.56 -0.20 0.06 0.11 -0.01 43 1 0.21 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.27 -0.10 -0.45 -0.03 -0.03 0.01 0.01 0.03 0.06 45 1 -0.39 0.30 0.22 0.00 -0.04 -0.02 -0.04 -0.18 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.03 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.09 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.9367 982.9370 997.7320 Red. masses -- 3.5871 1.3287 1.3630 Frc consts -- 2.0130 0.7564 0.7994 IR Inten -- 5.1330 0.0128 0.2568 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 0.01 -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 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.06 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 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 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 0.16 0.05 0.00 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.00 -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 0.00 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.00 -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 -0.01 0.00 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 -0.04 -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 -0.03 -0.05 -0.01 0.04 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.06 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.02 -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 0.10 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.08 0.10 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.11 0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 35 1 0.13 0.31 0.33 0.00 0.00 0.00 -0.00 -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 0.02 0.04 -0.24 -0.50 -0.08 -0.16 -0.33 -0.06 38 1 0.00 -0.05 0.04 0.26 0.54 0.10 0.16 0.34 0.06 39 1 0.03 -0.05 -0.00 0.17 0.34 0.07 -0.24 -0.50 -0.10 40 1 0.03 0.01 -0.00 -0.16 -0.34 -0.07 0.25 0.54 0.10 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.08 0.12 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.12 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.17 -0.08 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.01 0.03 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 -- 1004.7506 1016.8922 1030.6156 Red. masses -- 2.7472 2.1954 3.0581 Frc consts -- 1.6340 1.3376 1.9138 IR Inten -- 33.4153 8.3919 13.8391 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 -0.01 -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 0.02 -0.02 -0.00 -0.01 0.02 6 7 -0.06 0.09 -0.13 0.05 -0.05 0.08 -0.04 0.05 -0.08 7 7 0.01 -0.03 0.04 -0.00 0.02 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.04 -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 -0.02 -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 -0.01 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.06 0.21 -0.06 -0.07 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.01 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.05 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 -0.02 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.13 -0.04 -0.13 22 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.10 0.01 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 -0.04 -0.14 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 -0.02 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 0.08 -0.00 0.00 0.00 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.11 0.11 0.01 0.09 -0.08 -0.01 -0.09 0.08 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.04 -0.10 0.07 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.02 0.00 35 1 -0.33 -0.37 -0.17 -0.26 -0.25 -0.16 -0.01 0.00 0.02 36 1 -0.05 0.03 -0.03 -0.04 0.02 -0.02 0.09 -0.03 0.02 37 1 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.04 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.35 0.15 0.15 39 1 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.07 0.05 -0.40 40 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.18 0.13 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 -0.10 -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 0.01 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 -0.21 -0.23 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.20 -0.01 -0.09 0.41 0.30 0.00 0.10 0.14 48 1 -0.13 0.25 0.13 -0.24 -0.17 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.5093 1056.3616 1073.4935 Red. masses -- 3.3169 2.6592 2.6309 Frc consts -- 2.0874 1.7483 1.7863 IR Inten -- 69.6177 41.1104 97.5715 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 -0.01 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.03 0.01 -0.01 -0.06 0.03 -0.03 0.01 -0.01 0.00 5 7 0.01 0.02 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.10 -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 0.01 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 0.03 -0.01 0.01 0.01 -0.00 11 6 -0.01 0.13 -0.14 0.01 -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 0.14 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 0.02 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 0.06 -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 -0.01 -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 0.02 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.11 0.27 -0.19 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.04 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.02 0.00 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.11 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.02 -0.06 0.19 38 1 -0.18 0.08 0.04 -0.08 0.04 -0.04 0.05 -0.03 0.05 39 1 0.01 0.04 -0.19 -0.05 0.03 -0.07 0.08 -0.05 0.08 40 1 -0.21 0.08 0.06 -0.11 0.05 0.02 0.10 -0.05 -0.03 41 1 -0.10 -0.09 0.09 0.07 0.02 -0.33 0.06 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.08 -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 -0.06 -0.21 -0.19 -0.17 -0.09 0.12 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.08 -0.08 0.03 -0.04 -0.04 46 1 0.07 0.10 -0.07 0.06 0.05 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.02 -0.14 -0.25 0.03 -0.06 0.00 48 1 0.08 0.29 0.15 0.06 0.35 0.18 0.06 -0.02 0.00 79 80 81 A A A Frequencies -- 1096.5933 1111.2817 1123.0455 Red. masses -- 3.2390 2.1354 1.9294 Frc consts -- 2.2948 1.5537 1.4337 IR Inten -- 60.8611 13.0467 3.1975 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 0.00 -0.02 0.01 0.01 -0.02 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 0.01 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 0.00 -0.00 -0.00 0.03 -0.04 0.00 0.05 -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 0.17 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.04 -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 0.00 20 6 -0.05 0.03 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 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 -0.01 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 0.03 0.03 -0.01 0.04 0.01 -0.01 0.05 27 6 -0.06 0.05 -0.01 -0.06 0.04 -0.03 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.03 -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 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.02 33 1 -0.00 -0.00 -0.01 0.04 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 0.02 -0.10 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.09 -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 -0.03 0.01 0.01 0.07 -0.03 0.00 39 1 0.04 -0.02 0.03 0.05 -0.04 0.06 -0.07 0.05 -0.10 40 1 0.08 -0.04 -0.01 0.02 -0.00 -0.02 0.00 -0.01 0.03 41 1 -0.05 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.40 -0.22 -0.00 0.44 -0.25 0.00 0.42 -0.24 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.16 44 1 -0.05 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.01 45 1 -0.02 -0.01 0.03 -0.14 -0.06 0.01 -0.20 -0.15 -0.04 46 1 -0.07 0.12 0.30 -0.01 -0.25 -0.34 0.00 0.10 0.17 47 1 0.07 0.16 0.31 -0.09 0.05 -0.17 0.05 -0.03 0.10 48 1 -0.05 -0.37 -0.17 -0.08 0.27 0.13 0.04 -0.18 -0.10 82 83 84 A A A Frequencies -- 1141.1647 1143.1800 1162.1788 Red. masses -- 1.4190 1.5396 2.0396 Frc consts -- 1.0887 1.1854 1.6231 IR Inten -- 33.0963 109.2033 49.3267 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 -0.01 0.00 0.01 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 7 -0.01 0.00 -0.01 -0.02 0.01 -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 0.08 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.02 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 -0.02 0.01 0.00 -0.02 0.06 -0.02 0.03 0.02 14 6 -0.02 0.02 -0.01 -0.02 -0.01 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 0.00 0.04 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.01 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 0.02 -0.01 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.01 -0.02 0.00 -0.00 0.00 23 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.01 -0.01 0.00 0.00 -0.00 26 6 0.01 0.00 -0.02 0.02 0.02 -0.09 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.02 -0.01 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 -0.50 0.51 33 1 -0.01 -0.03 0.02 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.05 -0.02 -0.00 0.13 -0.05 -0.01 0.03 -0.01 0.00 35 1 -0.02 0.01 -0.04 -0.06 -0.04 0.11 0.05 0.02 -0.07 36 1 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.18 0.13 -0.33 0.03 -0.02 0.05 0.00 -0.00 0.01 38 1 0.38 -0.21 0.14 -0.08 0.04 -0.04 -0.00 0.00 0.00 39 1 -0.19 0.18 -0.43 0.03 -0.03 0.08 0.00 -0.00 0.00 40 1 0.46 -0.25 0.14 -0.11 0.06 -0.03 0.01 -0.00 -0.00 41 1 -0.07 0.00 0.11 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.03 -0.01 -0.01 0.32 -0.16 -0.05 -0.02 0.01 0.00 43 1 -0.05 0.00 0.09 -0.34 0.01 0.54 -0.03 0.00 0.05 44 1 -0.03 -0.04 -0.01 -0.09 -0.13 -0.02 -0.05 -0.03 0.01 45 1 0.04 0.04 0.02 0.14 0.15 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.04 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.02 0.02 -0.02 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.02 0.04 0.02 -0.03 -0.05 -0.03 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.3796 1182.5418 1199.1265 Red. masses -- 2.7413 2.3555 1.4449 Frc consts -- 2.2086 1.9407 1.2241 IR Inten -- 32.9637 200.9959 24.6184 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 0.01 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 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.10 0.04 -0.02 -0.04 -0.00 0.00 0.00 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 0.09 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 -0.02 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 0.02 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 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 -0.01 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 0.01 0.01 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 0.05 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 0.02 -0.01 0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.07 0.02 0.04 0.19 -0.08 -0.08 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.17 -0.17 0.04 0.07 0.10 -0.06 0.01 0.01 -0.00 34 1 -0.12 0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.05 0.00 0.14 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.18 -0.08 0.09 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.10 -0.37 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.56 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.15 0.49 40 1 -0.05 0.02 0.00 -0.03 0.01 0.00 -0.28 0.13 0.01 41 1 0.12 0.01 -0.15 -0.36 0.05 0.49 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 -0.22 0.06 0.03 -0.19 -0.00 -0.00 0.00 44 1 -0.11 -0.11 -0.05 0.06 0.13 0.04 0.00 0.01 0.01 45 1 0.06 0.15 0.10 -0.10 -0.21 -0.06 -0.01 -0.01 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.09 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 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 -- 1212.4472 1220.5459 1232.5038 Red. masses -- 2.2498 2.1455 2.0558 Frc consts -- 1.9486 1.8832 1.8400 IR Inten -- 46.4545 2.5715 1.5462 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 -0.05 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 0.01 -0.01 0.00 -0.01 0.00 0.00 5 7 -0.09 0.05 -0.10 -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 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.05 -0.03 0.04 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 -0.01 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 -0.01 -0.06 0.01 0.03 0.05 -0.01 -0.01 19 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 20 6 -0.02 0.02 -0.03 0.07 -0.05 0.10 -0.08 0.05 -0.09 21 6 -0.01 0.01 -0.01 0.07 -0.04 0.02 0.06 -0.03 0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 -0.03 0.02 0.01 23 6 0.01 -0.01 0.01 -0.11 0.07 -0.08 -0.14 0.09 -0.13 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 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 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 0.04 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.05 -0.07 0.03 -0.01 -0.02 -0.01 0.00 0.01 32 1 0.05 0.11 -0.08 0.01 0.03 -0.02 -0.00 -0.00 0.00 33 1 -0.20 -0.28 0.14 -0.05 -0.06 0.03 0.01 0.01 -0.00 34 1 -0.27 0.11 0.01 -0.10 0.05 0.01 0.05 -0.02 -0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.03 -0.05 -0.02 0.04 36 1 -0.17 0.09 -0.08 0.51 -0.25 0.25 -0.48 0.23 -0.24 37 1 -0.02 0.02 -0.04 0.14 -0.11 0.22 0.22 -0.18 0.49 38 1 0.09 -0.05 0.03 -0.23 0.13 -0.10 0.03 -0.03 0.02 39 1 0.05 -0.04 0.10 -0.14 0.12 -0.27 0.08 -0.08 0.18 40 1 -0.09 0.04 -0.02 0.36 -0.20 0.12 0.36 -0.20 0.11 41 1 0.05 0.03 -0.15 0.03 0.01 -0.07 -0.02 -0.00 0.04 42 1 -0.13 0.05 0.06 -0.03 0.01 0.02 0.02 -0.01 -0.01 43 1 -0.02 -0.02 0.08 -0.02 -0.01 0.06 0.02 0.00 -0.04 44 1 -0.11 -0.35 -0.26 -0.01 -0.07 -0.05 -0.00 0.01 0.01 45 1 0.17 0.48 0.21 0.03 0.10 0.04 -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 0.01 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.5785 1254.6801 1263.3354 Red. masses -- 1.7030 5.2293 1.5481 Frc consts -- 1.5343 4.8502 1.4557 IR Inten -- 28.9456 7.3050 50.9413 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 0.07 -0.02 -0.06 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.10 0.03 0.06 -0.03 0.01 0.01 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.02 -0.06 0.02 -0.01 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.07 0.03 -0.08 0.03 0.02 0.00 -0.01 -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 -0.04 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 -0.05 0.03 -0.13 0.04 -0.02 -0.01 14 6 -0.00 -0.00 -0.00 0.04 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 -0.01 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 0.00 -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 -0.02 -0.07 0.24 -0.10 0.04 0.05 27 6 -0.00 0.00 0.00 0.05 -0.03 -0.01 0.01 -0.02 0.02 28 6 -0.01 0.00 0.00 0.26 -0.09 -0.16 0.12 -0.07 0.00 29 6 -0.00 -0.00 0.00 0.05 0.01 -0.10 0.04 -0.02 -0.01 30 6 0.00 -0.00 0.00 -0.17 0.11 -0.06 0.00 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.14 -0.00 0.23 -0.01 0.03 -0.07 32 1 -0.16 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.47 -0.13 -0.06 -0.08 0.05 0.02 0.03 -0.01 34 1 -0.02 0.01 0.00 -0.38 0.16 -0.00 -0.12 0.05 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.13 0.05 0.05 0.09 -0.00 36 1 0.00 -0.00 0.00 0.05 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 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 0.02 40 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.06 -0.03 0.21 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.06 0.01 -0.13 -0.37 0.20 0.00 43 1 -0.00 -0.00 0.01 0.07 0.13 -0.51 -0.31 0.00 0.52 44 1 0.02 -0.01 -0.01 0.03 -0.07 -0.10 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.19 0.08 0.01 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.05 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.04 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1004 1307.3730 1321.7258 Red. masses -- 4.6857 3.0560 1.6386 Frc consts -- 4.6592 3.0775 1.6866 IR Inten -- 24.4117 51.9842 4.5608 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 0.01 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.00 -0.03 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.16 -0.09 -0.01 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 0.23 -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 -0.01 -0.00 -0.08 -0.08 -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 -0.01 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 0.02 -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 -0.03 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 0.03 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 -0.06 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.06 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 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 -0.04 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.04 0.06 32 1 0.01 0.01 -0.00 0.45 0.61 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.15 -0.01 -0.04 -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 0.05 0.08 0.02 0.43 0.69 0.24 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.08 0.10 -0.38 0.00 -0.00 0.00 -0.01 0.01 -0.01 38 1 0.08 -0.04 0.02 -0.00 -0.00 0.00 -0.03 0.01 0.01 39 1 0.16 -0.12 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.05 40 1 0.52 -0.25 0.01 -0.00 0.00 0.00 0.03 -0.02 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 0.18 0.06 0.12 0.18 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.01 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 0.01 0.00 -0.03 0.13 -0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.05 0.05 97 98 99 A A A Frequencies -- 1326.0754 1329.8515 1339.4891 Red. masses -- 2.6521 4.5249 2.5784 Frc consts -- 2.7478 4.7149 2.7257 IR Inten -- 10.1543 2.4102 5.0283 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 0.03 -0.00 -0.01 5 7 -0.03 0.00 -0.02 0.13 0.01 0.07 0.15 0.04 0.06 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 -0.12 -0.03 -0.05 -0.14 -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 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.02 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.06 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.02 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.03 -0.03 0.03 0.05 0.03 -0.02 -0.02 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.04 -0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 0.04 0.03 -0.12 0.01 0.01 -0.02 -0.00 -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 -0.02 -0.01 0.07 0.01 -0.00 -0.00 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.10 -0.01 0.01 -0.02 -0.00 0.00 -0.00 22 6 0.09 -0.04 -0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.19 -0.03 0.01 0.04 -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 -0.18 0.11 -0.03 0.06 -0.05 0.02 27 6 -0.00 0.00 0.00 0.10 0.00 -0.17 -0.03 -0.01 0.07 28 6 -0.00 0.00 -0.00 0.06 -0.09 0.16 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.16 0.09 -0.01 0.06 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.15 -0.04 -0.00 0.07 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.18 -0.03 0.04 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.03 0.00 -0.01 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.16 0.05 0.06 34 1 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.29 0.13 0.00 35 1 0.12 0.25 0.19 -0.19 -0.32 -0.20 0.15 0.31 0.26 36 1 -0.15 0.05 -0.03 -0.03 0.01 -0.00 0.01 -0.01 0.00 37 1 0.13 -0.12 0.35 0.04 -0.04 0.12 0.01 -0.02 0.05 38 1 0.31 -0.15 0.00 0.10 -0.05 0.01 0.05 -0.03 0.01 39 1 -0.11 0.14 -0.43 -0.04 0.04 -0.13 -0.01 0.02 -0.05 40 1 -0.38 0.19 -0.07 -0.12 0.06 -0.02 -0.04 0.01 -0.00 41 1 0.00 -0.00 -0.00 -0.06 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.16 -0.08 -0.03 0.01 -0.01 0.01 43 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.00 -0.08 44 1 0.07 0.09 0.03 -0.32 -0.38 -0.11 -0.32 -0.40 -0.10 45 1 -0.04 -0.01 -0.01 0.22 0.14 0.05 0.28 0.37 0.14 46 1 -0.01 -0.07 -0.06 0.01 0.07 0.05 -0.00 -0.07 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.07 -0.03 48 1 -0.05 0.03 0.03 0.05 -0.02 -0.03 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.5098 1376.5152 1381.8663 Red. masses -- 1.9443 1.5085 1.4090 Frc consts -- 2.0832 1.6841 1.5852 IR Inten -- 3.1657 23.8444 14.4220 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 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.03 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.05 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.01 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.03 0.01 -0.12 0.04 0.04 -0.07 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.03 16 6 0.01 -0.00 -0.01 -0.04 -0.00 0.07 -0.03 -0.01 0.05 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 -0.01 -0.01 0.05 -0.01 -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 -0.00 -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 0.01 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 -0.01 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 -0.01 -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 -0.01 0.00 -0.01 -0.02 -0.02 0.00 0.05 0.08 -0.04 34 1 -0.10 0.05 0.01 0.23 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.26 -0.19 0.00 0.68 -0.27 -0.21 0.38 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.14 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.25 0.09 0.09 -0.04 0.01 0.03 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.01 0.01 -0.03 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 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.03 0.02 -0.00 -0.08 0.05 -0.00 43 1 0.01 -0.00 -0.01 -0.02 0.00 0.03 -0.03 0.01 0.03 44 1 0.04 0.06 0.03 -0.15 -0.29 -0.22 0.22 0.43 0.29 45 1 -0.02 -0.00 -0.00 -0.10 -0.38 -0.12 0.20 0.50 0.16 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.16 0.01 -0.01 -0.13 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.12 -0.01 -0.04 -0.10 48 1 0.01 -0.02 -0.02 -0.00 -0.01 0.04 0.04 -0.06 0.00 103 104 105 A A A Frequencies -- 1391.4321 1406.4297 1427.8981 Red. masses -- 2.9731 1.2112 2.3527 Frc consts -- 3.3915 1.4115 2.8262 IR Inten -- 28.9978 8.2096 6.6137 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 -0.06 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 0.12 -0.03 0.00 0.00 -0.00 -0.02 -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 -0.13 -0.16 0.08 -0.00 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.09 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 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.07 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.01 -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 -0.01 -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 0.02 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 0.02 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 -0.09 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.15 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.08 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.11 32 1 -0.02 0.22 -0.26 -0.00 0.01 -0.01 -0.01 -0.06 0.06 33 1 -0.21 -0.39 0.27 -0.00 -0.01 0.01 0.08 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.59 -0.27 -0.01 35 1 -0.03 -0.05 -0.00 -0.05 -0.02 0.13 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 -0.06 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.08 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.02 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.33 0.21 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.05 0.06 -0.09 44 1 0.25 0.36 0.17 0.03 0.05 0.03 -0.03 -0.11 -0.14 45 1 -0.32 -0.16 -0.05 -0.00 0.01 0.00 0.09 0.09 0.06 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.02 -0.05 -0.04 -0.20 0.40 0.37 0.01 -0.00 0.01 48 1 -0.00 -0.06 -0.02 0.02 0.52 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.5971 1452.3454 1474.1318 Red. masses -- 3.0370 2.2393 1.9648 Frc consts -- 3.6981 2.7830 2.5156 IR Inten -- 28.2130 91.4730 115.6773 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 0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.01 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.08 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 -0.03 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 0.07 -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 0.02 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 0.01 -0.00 -0.01 0.02 -0.01 -0.01 16 6 0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.02 -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 0.01 -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 -0.02 -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 -0.08 0.01 0.09 -0.05 0.00 0.06 27 6 -0.03 0.02 -0.00 0.05 -0.03 0.01 0.02 -0.02 0.02 28 6 0.00 -0.02 0.05 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.03 -0.01 -0.02 -0.06 0.02 0.04 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.02 -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 -0.09 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.55 -0.24 0.00 0.58 -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 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.04 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.06 0.03 -0.03 0.01 42 1 -0.10 0.06 -0.02 0.20 -0.12 0.04 0.11 -0.07 0.03 43 1 -0.01 0.02 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.02 44 1 -0.02 -0.03 -0.00 0.28 0.22 -0.39 -0.21 -0.20 0.23 45 1 -0.01 -0.01 -0.00 0.28 -0.20 0.03 0.02 0.49 0.11 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.14 47 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.08 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.16 0.04 0.01 109 110 111 A A A Frequencies -- 1486.3620 1487.4243 1490.5143 Red. masses -- 1.3726 1.1100 1.0770 Frc consts -- 1.7866 1.4470 1.4098 IR Inten -- 12.1071 4.0493 32.9007 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 -0.01 -0.00 0.01 5 7 -0.05 -0.07 0.06 0.01 0.01 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.05 -0.02 -0.01 -0.01 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 0.01 0.01 -0.01 -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 -0.05 0.01 0.01 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 0.01 -0.01 -0.01 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.01 -0.03 0.02 -0.02 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.02 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 0.00 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 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 -0.01 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 0.11 -0.11 -0.00 -0.02 0.02 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 -0.06 0.04 0.01 0.06 -0.02 0.00 0.09 -0.04 0.00 35 1 -0.01 0.00 0.02 -0.03 0.02 0.13 0.05 0.08 -0.04 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.02 0.01 -0.00 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.01 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.01 -0.00 41 1 0.02 0.00 -0.04 -0.01 -0.00 0.02 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 0.00 43 1 0.03 0.00 -0.05 -0.02 -0.00 0.03 0.00 -0.00 0.00 44 1 0.24 0.16 -0.54 -0.05 -0.04 0.10 -0.02 -0.02 0.02 45 1 0.70 -0.12 0.05 -0.11 0.05 -0.00 -0.01 0.05 0.01 46 1 -0.07 -0.08 0.01 -0.35 -0.39 0.15 0.13 0.07 -0.54 47 1 0.07 -0.08 0.10 0.35 -0.40 0.40 -0.03 0.14 0.42 48 1 0.07 0.07 0.01 0.21 0.38 0.08 0.66 -0.11 -0.03 112 113 114 A A A Frequencies -- 1498.0062 1505.3787 1530.6029 Red. masses -- 3.1190 2.9621 6.3324 Frc consts -- 4.1238 3.9550 8.7407 IR Inten -- 5.1464 286.7610 45.2468 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 -0.18 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 -0.01 0.01 11 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -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 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.09 0.08 -0.14 -0.00 0.00 0.01 0.28 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 -0.00 -0.00 -0.15 0.04 0.01 18 6 0.24 -0.09 0.03 -0.00 0.00 0.00 0.17 -0.04 -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 0.01 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.01 0.01 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.04 -0.03 0.08 -0.00 0.00 -0.00 -0.01 -0.02 0.13 24 6 0.04 -0.00 -0.08 -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 -0.01 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 -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 0.01 -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 -0.01 0.01 0.00 0.03 -0.02 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.02 -0.01 34 1 0.14 -0.06 0.00 0.06 -0.02 0.01 -0.08 0.05 -0.00 35 1 0.00 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.17 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.11 37 1 0.10 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.29 -0.15 0.07 -0.00 0.00 -0.00 0.18 -0.09 -0.01 39 1 0.15 -0.12 0.24 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.35 -0.18 0.06 -0.00 0.00 -0.00 0.29 -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 -0.53 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.05 -0.03 0.01 0.13 0.02 0.01 -0.04 45 1 -0.03 0.09 0.02 -0.15 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.17 0.17 -0.23 -0.03 -0.03 0.02 -0.07 -0.05 0.15 47 1 -0.15 0.20 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.06 -0.25 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.0747 1552.0367 1590.8696 Red. masses -- 3.6204 3.4056 6.7231 Frc consts -- 5.0528 4.8334 10.0250 IR Inten -- 108.2510 25.0837 0.5300 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 -0.00 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 -0.13 -0.11 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -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 0.11 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.18 -0.03 -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 -0.01 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 0.00 0.00 -0.01 0.06 -0.04 0.05 17 6 -0.00 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 -0.21 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.00 0.03 -0.04 0.11 -0.06 -0.02 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.44 0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.09 0.16 -0.03 -0.02 0.07 37 1 -0.00 0.00 -0.00 -0.21 0.17 -0.45 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.27 -0.17 0.18 39 1 0.00 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.00 0.00 -0.28 0.16 -0.09 -0.24 0.16 -0.20 41 1 0.00 -0.00 -0.01 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.16 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.17 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 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 -- 1621.7731 1642.0892 1659.6718 Red. masses -- 6.9742 5.6646 8.1591 Frc consts -- 10.8074 8.9994 13.2416 IR Inten -- 14.9185 166.9069 1.9502 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 0.01 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 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 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.15 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 -0.23 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 0.10 -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 -0.04 0.09 -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 0.03 -0.09 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.15 0.05 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.24 42 1 -0.45 0.25 0.00 -0.00 0.00 0.00 -0.13 0.01 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 -- 2315.1362 3045.3750 3092.2114 Red. masses -- 12.6811 1.0342 1.0840 Frc consts -- 40.0460 5.6510 6.1071 IR Inten -- 332.2195 29.2998 0.5949 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 0.54 -0.35 0.48 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 0.73 -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 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.13 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.12 -0.03 47 1 -0.00 -0.00 -0.00 0.51 0.31 -0.12 -0.11 -0.07 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.01 0.02 -0.07 124 125 126 A A A Frequencies -- 3099.2280 3113.1253 3124.5688 Red. masses -- 1.0602 1.1023 1.1024 Frc consts -- 5.9998 6.2943 6.3414 IR Inten -- 14.1197 35.6268 25.0872 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 0.00 -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 -0.15 0.12 -0.04 0.09 -0.07 0.02 0.19 -0.15 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 0.40 -0.18 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.06 -0.21 0.64 0.00 0.00 -0.02 0.00 0.01 -0.03 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.61 -0.46 0.11 47 1 0.04 0.02 -0.01 0.63 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.02 -0.02 0.17 -0.58 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3152.0336 3191.3034 3195.3037 Red. masses -- 1.1072 1.0885 1.0903 Frc consts -- 6.4815 6.5316 6.5585 IR Inten -- 3.1665 6.2432 2.6019 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 0.02 0.03 0.01 -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 0.66 -0.28 -0.31 -0.07 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.59 0.02 0.01 -0.09 39 1 0.00 -0.00 -0.00 0.09 -0.04 -0.04 0.79 -0.32 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.07 -0.03 0.35 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 0.53 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.08 -0.21 0.69 -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 -- 3201.7803 3205.5317 3213.5604 Red. masses -- 1.0897 1.0955 1.0964 Frc consts -- 6.5815 6.6320 6.6712 IR Inten -- 2.0945 6.8383 0.0998 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 0.05 -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 0.02 -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 -0.52 0.22 0.24 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.15 -0.07 0.76 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 0.58 -0.00 -0.00 0.00 -0.09 -0.21 0.76 43 1 -0.57 0.43 -0.33 -0.00 0.00 -0.00 0.44 -0.33 0.25 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 -- 3214.7190 3230.2412 3246.2867 Red. masses -- 1.0936 1.0911 1.0971 Frc consts -- 6.6588 6.7079 6.8122 IR Inten -- 1.4562 11.3714 3.6466 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 0.02 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 0.86 0.11 0.46 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.05 0.12 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 0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.30 0.12 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.91 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.71 -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 -- 3259.2038 3259.3754 3558.0274 Red. masses -- 1.0953 1.1005 1.0678 Frc consts -- 6.8551 6.8885 7.9644 IR Inten -- 7.0225 1.6765 831.5659 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 0.01 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 -0.14 -0.02 -0.07 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.60 -0.32 0.71 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 -0.49 0.85 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 0.85 -0.01 -0.00 0.01 -0.00 0.00 0.00 37 1 -0.05 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 -- 7996.88758******************** X 0.07603 0.96944 -0.23324 Y -0.52025 0.23813 0.82015 Z 0.85062 0.05899 0.52245 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01083 0.00339 0.00311 Rotational constants (GHZ): 0.22568 0.07055 0.06484 Zero-point vibrational energy 933799.3 (Joules/Mol) 223.18338 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.01 32.34 36.46 47.38 49.01 (Kelvin) 68.67 85.55 96.14 112.26 127.19 155.00 205.19 214.01 225.77 243.83 266.02 293.91 313.44 325.08 361.68 392.89 405.64 408.94 418.06 453.63 487.57 542.55 557.48 566.40 580.17 586.16 632.23 667.12 676.95 693.31 770.98 777.50 818.27 821.48 828.83 837.91 869.56 899.37 916.03 933.44 950.31 958.20 992.20 1006.18 1020.21 1059.63 1060.88 1086.01 1099.38 1112.41 1120.36 1130.65 1197.24 1218.00 1224.01 1245.58 1247.33 1258.47 1286.24 1308.02 1326.47 1342.88 1379.41 1399.06 1404.16 1414.23 1435.51 1445.61 1463.08 1482.83 1486.99 1519.87 1544.52 1577.75 1598.89 1615.81 1641.88 1644.78 1672.12 1682.48 1701.41 1725.28 1744.44 1756.09 1773.30 1779.16 1805.20 1817.66 1869.12 1881.02 1901.67 1907.93 1913.36 1927.23 1940.20 1980.50 1988.20 2001.96 2023.54 2054.43 2068.38 2089.60 2120.95 2138.54 2140.07 2144.52 2155.30 2165.90 2202.20 2214.39 2233.03 2288.91 2333.37 2362.60 2387.90 3330.96 4381.62 4449.00 4459.10 4479.09 4495.56 4535.07 4591.57 4597.33 4606.65 4612.05 4623.60 4625.26 4647.60 4670.68 4689.27 4689.51 5119.21 Zero-point correction= 0.355665 (Hartree/Particle) Thermal correction to Energy= 0.382332 Thermal correction to Enthalpy= 0.383276 Thermal correction to Gibbs Free Energy= 0.295064 Sum of electronic and zero-point Energies= -1795.471277 Sum of electronic and thermal Energies= -1795.444611 Sum of electronic and thermal Enthalpies= -1795.443666 Sum of electronic and thermal Free Energies= -1795.531879 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.917 102.172 185.658 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.985 Vibrational 238.139 96.211 104.558 Vibration 1 0.593 1.987 7.457 Vibration 2 0.593 1.985 6.402 Vibration 3 0.593 1.985 6.165 Vibration 4 0.594 1.983 5.645 Vibration 5 0.594 1.983 5.578 Vibration 6 0.595 1.978 4.909 Vibration 7 0.597 1.974 4.475 Vibration 8 0.598 1.970 4.245 Vibration 9 0.599 1.964 3.940 Vibration 10 0.601 1.957 3.695 Vibration 11 0.606 1.943 3.309 Vibration 12 0.616 1.911 2.769 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.587 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.860 2.278 Vibration 17 0.640 1.834 2.094 Vibration 18 0.646 1.814 1.977 Vibration 19 0.650 1.802 1.911 Vibration 20 0.663 1.760 1.721 Vibration 21 0.676 1.723 1.577 Vibration 22 0.681 1.707 1.522 Vibration 23 0.683 1.703 1.508 Vibration 24 0.687 1.691 1.471 Vibration 25 0.703 1.644 1.334 Vibration 26 0.719 1.598 1.217 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.484 0.986 Vibration 30 0.769 1.463 0.951 Vibration 31 0.772 1.454 0.936 Vibration 32 0.799 1.384 0.828 Vibration 33 0.821 1.331 0.755 Vibration 34 0.828 1.315 0.736 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.574 Vibration 37 0.895 1.161 0.564 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.502 Vibration 40 0.932 1.083 0.493 Vibration 41 0.939 1.069 0.481 Vibration 42 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.190663-135 -135.719734 -312.506236 Total V=0 0.749603D+28 27.874831 64.184171 Vib (Bot) 0.196504-151 -151.706628 -349.317419 Vib (Bot) 1 0.156784D+02 1.195303 2.752286 Vib (Bot) 2 0.921395D+01 0.964446 2.220719 Vib (Bot) 3 0.817332D+01 0.912398 2.100875 Vib (Bot) 4 0.628618D+01 0.798387 1.838353 Vib (Bot) 5 0.607671D+01 0.783668 1.804463 Vib (Bot) 6 0.433193D+01 0.636681 1.466012 Vib (Bot) 7 0.347306D+01 0.540712 1.245035 Vib (Bot) 8 0.308766D+01 0.489629 1.127413 Vib (Bot) 9 0.264023D+01 0.421643 0.970868 Vib (Bot) 10 0.232647D+01 0.366698 0.844353 Vib (Bot) 11 0.190203D+01 0.279217 0.642921 Vib (Bot) 12 0.142476D+01 0.153741 0.354002 Vib (Bot) 13 0.136372D+01 0.134726 0.310218 Vib (Bot) 14 0.128954D+01 0.110436 0.254289 Vib (Bot) 15 0.118934D+01 0.075308 0.173403 Vib (Bot) 16 0.108443D+01 0.035203 0.081057 Vib (Bot) 17 0.974470D+00 -0.011231 -0.025861 Vib (Bot) 18 0.908776D+00 -0.041543 -0.095657 Vib (Bot) 19 0.873269D+00 -0.058852 -0.135512 Vib (Bot) 20 0.775897D+00 -0.110196 -0.253736 Vib (Bot) 21 0.706621D+00 -0.150814 -0.347261 Vib (Bot) 22 0.681247D+00 -0.166695 -0.383830 Vib (Bot) 23 0.674917D+00 -0.170749 -0.393165 Vib (Bot) 24 0.657941D+00 -0.181813 -0.418639 Vib (Bot) 25 0.597896D+00 -0.223374 -0.514338 Vib (Bot) 26 0.548332D+00 -0.260957 -0.600875 Vib (Bot) 27 0.480450D+00 -0.318352 -0.733032 Vib (Bot) 28 0.464182D+00 -0.333312 -0.767478 Vib (Bot) 29 0.454850D+00 -0.342131 -0.787787 Vib (Bot) 30 0.440960D+00 -0.355600 -0.818800 Vib (Bot) 31 0.435116D+00 -0.361395 -0.832142 Vib (Bot) 32 0.393585D+00 -0.404961 -0.932458 Vib (Bot) 33 0.365710D+00 -0.436863 -1.005914 Vib (Bot) 34 0.358345D+00 -0.445698 -1.026258 Vib (Bot) 35 0.346514D+00 -0.460280 -1.059833 Vib (Bot) 36 0.296821D+00 -0.527505 -1.214626 Vib (Bot) 37 0.293080D+00 -0.533013 -1.227308 Vib (Bot) 38 0.270955D+00 -0.567103 -1.305803 Vib (Bot) 39 0.269304D+00 -0.569757 -1.311915 Vib (Bot) 40 0.265563D+00 -0.575833 -1.325903 Vib (Bot) 41 0.261034D+00 -0.583303 -1.343105 Vib (Bot) 42 0.245952D+00 -0.609150 -1.402620 Vib (V=0) 0.772569D+12 11.887937 27.372987 Vib (V=0) 1 0.161864D+02 1.209150 2.784171 Vib (V=0) 2 0.972751D+01 0.988002 2.274958 Vib (V=0) 3 0.868860D+01 0.938950 2.162012 Vib (V=0) 4 0.680603D+01 0.832894 1.917809 Vib (V=0) 5 0.659724D+01 0.819362 1.886652 Vib (V=0) 6 0.486069D+01 0.686698 1.581179 Vib (V=0) 7 0.400886D+01 0.603021 1.388508 Vib (V=0) 8 0.362788D+01 0.559653 1.288649 Vib (V=0) 9 0.318716D+01 0.503404 1.159131 Vib (V=0) 10 0.287960D+01 0.459332 1.057650 Vib (V=0) 11 0.246665D+01 0.392107 0.902861 Vib (V=0) 12 0.200995D+01 0.303184 0.698108 Vib (V=0) 13 0.195249D+01 0.290590 0.669107 Vib (V=0) 14 0.188308D+01 0.274870 0.632911 Vib (V=0) 15 0.179017D+01 0.252895 0.582311 Vib (V=0) 16 0.169415D+01 0.228952 0.527181 Vib (V=0) 17 0.159526D+01 0.202831 0.467036 Vib (V=0) 18 0.153724D+01 0.186743 0.429991 Vib (V=0) 19 0.150628D+01 0.177906 0.409643 Vib (V=0) 20 0.142305D+01 0.153219 0.352800 Vib (V=0) 21 0.136563D+01 0.135333 0.311615 Vib (V=0) 22 0.134504D+01 0.128736 0.296426 Vib (V=0) 23 0.133995D+01 0.127088 0.292631 Vib (V=0) 24 0.132637D+01 0.122665 0.282446 Vib (V=0) 25 0.127941D+01 0.107010 0.246399 Vib (V=0) 26 0.124207D+01 0.094146 0.216779 Vib (V=0) 27 0.119342D+01 0.076794 0.176824 Vib (V=0) 28 0.118225D+01 0.072709 0.167419 Vib (V=0) 29 0.117594D+01 0.070384 0.162064 Vib (V=0) 30 0.116667D+01 0.066947 0.154152 Vib (V=0) 31 0.116282D+01 0.065511 0.150845 Vib (V=0) 32 0.113632D+01 0.055502 0.127799 Vib (V=0) 33 0.111947D+01 0.049013 0.112856 Vib (V=0) 34 0.111515D+01 0.047334 0.108990 Vib (V=0) 35 0.110834D+01 0.044671 0.102859 Vib (V=0) 36 0.108147D+01 0.034013 0.078318 Vib (V=0) 37 0.107957D+01 0.033249 0.076559 Vib (V=0) 38 0.106870D+01 0.028855 0.066440 Vib (V=0) 39 0.106791D+01 0.028536 0.065706 Vib (V=0) 40 0.106615D+01 0.027818 0.064052 Vib (V=0) 41 0.106404D+01 0.026957 0.062071 Vib (V=0) 42 0.105722D+01 0.024165 0.055641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.270116D+08 7.431551 17.111778 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003398 0.000002389 0.000004286 2 9 -0.000000484 0.000000824 0.000002158 3 9 -0.000011131 0.000003088 0.000006023 4 8 -0.000000901 0.000000849 0.000004717 5 7 0.000005842 0.000007659 0.000005310 6 7 0.000007022 -0.000007480 -0.000005171 7 7 0.000000940 0.000001363 -0.000015447 8 7 -0.000001958 -0.000001733 0.000003222 9 7 0.000007359 -0.000007057 0.000005415 10 6 -0.000012152 -0.000006954 0.000015082 11 6 0.000014429 0.000007761 -0.000002568 12 6 -0.000006262 -0.000005792 0.000000164 13 6 0.000017898 0.000007138 -0.000006986 14 6 -0.000022700 -0.000008502 0.000002119 15 6 0.000005481 0.000004070 -0.000000619 16 6 0.000008580 0.000005544 -0.000003406 17 6 -0.000002166 -0.000000184 -0.000003855 18 6 0.000003139 0.000004418 -0.000002274 19 6 -0.000008701 0.000003099 -0.000012705 20 6 -0.000002467 -0.000000759 0.000002466 21 6 -0.000001845 0.000001932 0.000000191 22 6 0.000003451 -0.000003884 0.000005203 23 6 -0.000002125 -0.000000939 0.000001485 24 6 0.000005878 -0.000004026 -0.000003621 25 6 0.000001792 -0.000002399 -0.000001790 26 6 -0.000011446 0.000005713 0.000002081 27 6 -0.000005633 0.000005461 -0.000002787 28 6 0.000020688 -0.000009051 -0.000006476 29 6 -0.000013795 0.000005316 0.000005203 30 6 0.000002840 0.000001570 -0.000006681 31 6 0.000006191 -0.000004677 0.000008086 32 1 0.000001523 -0.000001297 -0.000002645 33 1 -0.000001507 -0.000001872 0.000003557 34 1 0.000002419 -0.000004210 0.000003537 35 1 0.000000246 -0.000000640 0.000001912 36 1 0.000001626 0.000001067 0.000001312 37 1 0.000002101 -0.000001309 -0.000001179 38 1 0.000000255 -0.000000616 -0.000002000 39 1 -0.000001826 -0.000001846 -0.000001749 40 1 -0.000001523 -0.000000184 -0.000001315 41 1 -0.000000107 -0.000001605 -0.000002477 42 1 -0.000001645 0.000001646 -0.000001070 43 1 0.000000707 0.000001770 0.000000670 44 1 0.000001381 -0.000000455 0.000002035 45 1 0.000001741 0.000000916 -0.000001405 46 1 -0.000004001 -0.000000490 -0.000000884 47 1 -0.000002656 0.000002147 0.000000870 48 1 -0.000003102 0.000002222 0.000002004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022700 RMS 0.000005701 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014087 RMS 0.000002721 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 --- 0.00173 0.00193 0.00214 0.00332 0.00449 Eigenvalues --- 0.00643 0.00830 0.00903 0.01448 0.01522 Eigenvalues --- 0.01547 0.01645 0.01736 0.01748 0.01804 Eigenvalues --- 0.01849 0.01984 0.02154 0.02273 0.02327 Eigenvalues --- 0.02349 0.02356 0.02375 0.02480 0.02592 Eigenvalues --- 0.02639 0.02763 0.02873 0.02937 0.03224 Eigenvalues --- 0.03587 0.03624 0.03804 0.04246 0.04303 Eigenvalues --- 0.04506 0.04547 0.04728 0.04896 0.05088 Eigenvalues --- 0.05260 0.05760 0.06096 0.06622 0.07231 Eigenvalues --- 0.07632 0.07774 0.08365 0.08478 0.09474 Eigenvalues --- 0.10307 0.10678 0.11048 0.11272 0.11508 Eigenvalues --- 0.11603 0.11820 0.11882 0.11932 0.12035 Eigenvalues --- 0.12718 0.13692 0.14667 0.15372 0.15851 Eigenvalues --- 0.16219 0.17300 0.17485 0.17672 0.17845 Eigenvalues --- 0.18018 0.18220 0.18539 0.19199 0.19299 Eigenvalues --- 0.19451 0.19498 0.19598 0.20741 0.21199 Eigenvalues --- 0.21804 0.22350 0.22580 0.23180 0.23404 Eigenvalues --- 0.25133 0.25794 0.26219 0.26286 0.27020 Eigenvalues --- 0.28728 0.28990 0.29596 0.30782 0.32573 Eigenvalues --- 0.32717 0.33292 0.33617 0.33690 0.33855 Eigenvalues --- 0.34372 0.34539 0.34617 0.35086 0.35605 Eigenvalues --- 0.35967 0.36037 0.36210 0.36289 0.36365 Eigenvalues --- 0.36604 0.36788 0.36904 0.37091 0.37371 Eigenvalues --- 0.37521 0.37567 0.38096 0.38558 0.41075 Eigenvalues --- 0.41567 0.42307 0.42598 0.44307 0.45140 Eigenvalues --- 0.45645 0.45737 0.45904 0.46668 0.47266 Eigenvalues --- 0.47512 0.48173 0.50588 0.50707 0.51775 Eigenvalues --- 0.55894 0.59217 1.21016 Angle between quadratic step and forces= 66.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015092 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30506 0.00000 0.00000 0.00003 0.00003 3.30508 R2 3.25841 -0.00000 0.00000 -0.00001 -0.00001 3.25840 R3 2.58375 0.00000 0.00000 0.00000 0.00000 2.58375 R4 2.57331 -0.00001 0.00000 -0.00004 -0.00004 2.57326 R5 2.67907 0.00001 0.00000 -0.00001 -0.00001 2.67906 R6 1.84491 0.00000 0.00000 0.00001 0.00001 1.84492 R7 2.57116 -0.00000 0.00000 -0.00001 -0.00001 2.57116 R8 2.54834 0.00001 0.00000 0.00001 0.00001 2.54835 R9 2.75288 0.00001 0.00000 0.00002 0.00002 2.75290 R10 2.49764 -0.00001 0.00000 -0.00002 -0.00002 2.49762 R11 2.57372 0.00001 0.00000 0.00003 0.00003 2.57376 R12 2.50286 -0.00001 0.00000 -0.00002 -0.00002 2.50284 R13 2.46258 0.00000 0.00000 -0.00000 -0.00000 2.46258 R14 2.61644 -0.00000 0.00000 -0.00001 -0.00001 2.61643 R15 2.18617 0.00001 0.00000 0.00001 0.00001 2.18618 R16 2.04012 -0.00000 0.00000 -0.00000 -0.00000 2.04011 R17 2.03826 -0.00000 0.00000 -0.00000 -0.00000 2.03826 R18 2.95206 -0.00000 0.00000 -0.00001 -0.00001 2.95205 R19 2.05801 -0.00000 0.00000 -0.00000 -0.00000 2.05800 R20 2.05678 -0.00000 0.00000 -0.00001 -0.00001 2.05677 R21 2.97694 0.00001 0.00000 0.00009 0.00009 2.97703 R22 2.89673 -0.00000 0.00000 -0.00002 -0.00002 2.89672 R23 2.91476 -0.00000 0.00000 -0.00002 -0.00002 2.91474 R24 2.85501 -0.00000 0.00000 -0.00002 -0.00002 2.85498 R25 2.06108 -0.00000 0.00000 -0.00001 -0.00001 2.06107 R26 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R27 2.06298 0.00000 0.00000 0.00000 0.00000 2.06299 R28 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R29 2.59124 0.00000 0.00000 0.00000 0.00000 2.59125 R30 2.03713 -0.00000 0.00000 0.00000 0.00000 2.03713 R31 2.78418 0.00000 0.00000 0.00001 0.00001 2.78419 R32 2.69905 -0.00000 0.00000 -0.00001 -0.00001 2.69904 R33 2.65552 0.00000 0.00000 -0.00000 -0.00000 2.65551 R34 2.65361 0.00000 0.00000 0.00001 0.00001 2.65362 R35 2.61849 0.00000 0.00000 0.00001 0.00001 2.61850 R36 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R37 2.65353 0.00000 0.00000 -0.00000 -0.00000 2.65353 R38 2.04589 -0.00000 0.00000 -0.00000 -0.00000 2.04588 R39 2.65049 0.00000 0.00000 0.00001 0.00001 2.65050 R40 2.62168 0.00000 0.00000 0.00000 0.00000 2.62168 R41 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.64333 0.00000 0.00000 0.00001 0.00001 2.64334 R44 2.63837 -0.00001 0.00000 -0.00002 -0.00002 2.63834 R45 2.61562 -0.00000 0.00000 -0.00000 -0.00000 2.61562 R46 2.04136 0.00000 0.00000 0.00000 0.00000 2.04137 R47 2.61540 0.00001 0.00000 0.00003 0.00003 2.61543 R48 2.63107 -0.00001 0.00000 -0.00002 -0.00002 2.63104 R49 2.04494 0.00000 0.00000 0.00001 0.00001 2.04495 R50 2.61630 0.00000 0.00000 0.00002 0.00002 2.61632 R51 2.04553 -0.00000 0.00000 -0.00000 -0.00000 2.04553 A1 1.55962 -0.00000 0.00000 -0.00001 -0.00001 1.55962 A2 1.87241 0.00001 0.00000 0.00004 0.00004 1.87245 A3 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11747 -0.00001 0.00000 -0.00003 -0.00003 2.11744 A5 2.25958 0.00000 0.00000 0.00003 0.00003 2.25962 A6 1.79547 -0.00000 0.00000 -0.00000 -0.00000 1.79546 A7 1.79329 -0.00001 0.00000 -0.00002 -0.00002 1.79327 A8 1.96684 -0.00000 0.00000 0.00000 0.00000 1.96684 A9 2.00195 0.00001 0.00000 0.00001 0.00001 2.00196 A10 2.12604 -0.00000 0.00000 0.00002 0.00002 2.12606 A11 2.15517 -0.00000 0.00000 -0.00003 -0.00003 2.15514 A12 1.92797 0.00000 0.00000 0.00001 0.00001 1.92797 A13 2.15057 -0.00000 0.00000 -0.00005 -0.00005 2.15052 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98763 -0.00000 0.00000 -0.00000 -0.00000 1.98763 A16 1.89044 0.00000 0.00000 0.00002 0.00002 1.89045 A17 1.85588 -0.00000 0.00000 -0.00003 -0.00003 1.85585 A18 1.92823 0.00000 0.00000 0.00001 0.00001 1.92824 A19 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A20 1.89039 -0.00000 0.00000 -0.00000 -0.00000 1.89039 A21 1.91390 -0.00000 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0.00492 D84 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D85 0.00388 -0.00000 0.00000 0.00000 0.00000 0.00388 D86 3.13908 0.00000 0.00000 -0.00000 -0.00000 3.13908 D87 -3.12646 -0.00000 0.00000 -0.00001 -0.00001 -3.12647 D88 0.00874 -0.00000 0.00000 -0.00001 -0.00001 0.00872 D89 3.14021 -0.00000 0.00000 -0.00001 -0.00001 3.14020 D90 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D91 0.00500 -0.00000 0.00000 -0.00001 -0.00001 0.00499 D92 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D93 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D94 0.00217 0.00000 0.00000 0.00002 0.00002 0.00219 D95 -0.00176 0.00000 0.00000 0.00001 0.00001 -0.00176 D96 -3.14109 0.00000 0.00000 0.00001 0.00001 -3.14108 D97 -0.00089 -0.00000 0.00000 -0.00001 -0.00001 -0.00090 D98 -3.13522 -0.00000 0.00000 -0.00001 -0.00001 -3.13523 D99 3.13843 -0.00000 0.00000 -0.00001 -0.00001 3.13842 D100 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D101 -3.13328 0.00000 0.00000 0.00002 0.00002 -3.13326 D102 0.01085 0.00000 0.00000 0.00004 0.00004 0.01089 D103 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D104 -3.13974 0.00000 0.00000 0.00002 0.00002 -3.13971 D105 -0.00635 -0.00000 0.00000 -0.00002 -0.00002 -0.00637 D106 3.13465 0.00000 0.00000 -0.00001 -0.00001 3.13464 D107 -3.13867 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D109 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D110 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D111 -0.00354 -0.00000 0.00000 -0.00003 -0.00003 -0.00356 D112 3.13788 -0.00000 0.00000 -0.00003 -0.00003 3.13785 D113 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D114 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D115 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D116 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D117 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D118 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D119 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D120 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D121 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D122 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00211 D123 -0.00317 0.00000 0.00000 0.00001 0.00001 -0.00316 D124 3.13900 -0.00000 0.00000 0.00000 0.00000 3.13900 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000799 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.406381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.749 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7243 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3673 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3617 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4177 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9763 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3606 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3485 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4568 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3217 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3245 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3031 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3846 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0891 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0884 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5753 -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) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0909 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0917 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3712 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4733 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4283 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4052 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4042 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4042 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0826 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4026 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3873 -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) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3962 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3841 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0802 -DE/DX = 0.0 ! ! R47 R(28,29) 1.384 -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) 1.0824 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3599 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2811 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2112 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.3221 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.4647 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8728 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7479 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6917 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7031 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8133 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4822 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4644 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2186 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8828 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3141 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.334 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4792 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3087 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3115 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6584 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2492 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9915 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8523 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3126 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7637 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3312 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8635 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6345 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.618 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4159 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8258 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9284 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.8841 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7709 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4208 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6652 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0903 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4329 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4368 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1146 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6649 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.2824 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0463 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8481 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7547 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3922 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2154 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2265 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5578 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9853 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3563 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6553 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8767 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1425 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9798 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0924 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1729 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7346 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8813 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9699 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1487 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9633 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4947 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5406 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3654 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.136 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.4964 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9085 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7988 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2926 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2684 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6786 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.053 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7381 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7924 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4695 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2158 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2798 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.5045 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3028 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1092 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.588 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9871 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0256 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0594 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5501 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3376 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8252 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.9013 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -43.9345 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.4546 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2374 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.7666 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2301 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.144 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7091 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.335 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.4117 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 144.2487 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.0255 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.1642 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.1754 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.3985 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1759 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7592 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.044 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6196 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.1138 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2363 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2371 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8196 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5112 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7411 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.9595 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6455 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6296 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 177.1138 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.2002 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.5247 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.7938 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8922 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.6171 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.6355 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.3889 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.0936 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.0426 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.933 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.7716 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.5925 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.6169 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.6785 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9368 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6142 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.2856 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1634 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1283 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4227 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.255 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.128 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5094 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.4666 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4064 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7689 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0681 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0589 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3036 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.0956 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.4454 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3262 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1328 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5077 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.0333 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5447 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7141 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5243 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.645 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.6291 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.5579 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.246 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.567 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4477 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2078 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3684 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9761 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.536 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0482 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.282 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8661 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2224 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8561 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1331 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5006 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9207 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0161 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2864 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6182 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9944 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1243 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1011 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9712 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0511 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.635 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8188 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2348 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5239 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6218 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0394 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.8937 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.364 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.6023 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8327 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1335 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9438 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0662 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.2026 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.7873 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.929 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0649 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0811 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9249 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0104 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9611 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9835 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.045 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8463 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1206 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1817 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8514 -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 0.502467D+01 0.127714D+02 0.426009D+02 x -0.485597D+01 -0.123427D+02 -0.411707D+02 y 0.388760D+00 0.988130D+00 0.329605D+01 z -0.123113D+01 -0.312922D+01 -0.104380D+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 0.433953D+03 0.643052D+02 0.715492D+02 aniso 0.261887D+03 0.388076D+02 0.431793D+02 xx 0.471025D+03 0.697987D+02 0.776615D+02 yx -0.722067D+02 -0.106999D+02 -0.119053D+02 yy 0.340017D+03 0.503854D+02 0.560613D+02 zx 0.479558D+02 0.710632D+01 0.790685D+01 zy -0.929090D+02 -0.137677D+02 -0.153186D+02 zz 0.490817D+03 0.727316D+02 0.809248D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.82593348 -15.85093882 3.40818181 9 -4.69151913 -20.48997728 3.95286611 9 2.29513732 -17.70170759 -3.05610465 8 -6.72662080 -16.68028385 -2.87584451 7 -7.41854120 -22.11931673 -2.71241580 7 -8.56985051 -22.01267013 -5.00893228 7 -5.55250843 -25.03438483 -5.00120174 7 -11.30230266 -14.77058114 -1.06087260 7 -19.61812961 -9.74473045 -11.74838554 6 -7.38524063 -23.78660917 -6.30818038 6 -5.63275891 -23.93682820 -2.75326425 6 -8.16895268 -20.44952585 -0.65644542 6 -6.60820353 -17.94759481 -0.51844949 6 -7.73612099 -16.22768631 1.63373365 6 -6.21704982 -13.76641392 1.99483812 6 -10.46996127 -15.59786365 1.10410651 6 -15.00626623 -14.76015824 1.24633120 6 -13.87427622 -14.29086577 -1.03684909 6 -18.65273416 -10.51507104 -9.94451878 6 -15.12260846 -13.33243619 -3.33353126 6 -17.76965559 -13.24695645 -3.52745648 6 -18.93425751 -12.32383659 -5.68338684 6 -17.46139810 -11.46534616 -7.71683440 6 -14.81732474 -11.54860185 -7.55231666 6 -13.67212425 -12.47366578 -5.38298815 6 -3.81665330 -18.53056059 -0.01005137 6 -1.96648505 -17.84450866 -1.76885314 6 0.54694966 -18.39627199 -1.30016202 6 1.35957798 -19.61731449 0.86525114 6 -0.45926056 -20.31331431 2.63440921 6 -2.97380840 -19.76464464 2.16426060 1 -7.86425879 -24.20020320 -8.24765507 1 -4.47532233 -24.40146128 -1.14113173 1 -8.39169805 -15.89441639 -2.99256127 1 -7.66504030 -17.30062305 3.39208920 1 -16.95401931 -14.51049733 1.78840198 1 -18.94111345 -13.92399652 -1.99304570 1 -20.97579771 -12.27386624 -5.80694591 1 -13.67459015 -10.88764493 -9.11570700 1 -11.63253770 -12.52271202 -5.26286658 1 -2.50647703 -16.88167610 -3.48598086 1 3.34388311 -20.01246918 1.16217630 1 0.05587699 -21.27217625 4.36629265 1 -8.01643362 -21.49175607 1.11157256 1 -10.15070930 -19.99832735 -0.97170476 1 -6.18346854 -12.65989558 0.25568497 1 -7.07836555 -12.62167094 3.47928747 1 -4.27537142 -14.18050884 2.55105258 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.502467D+01 0.127714D+02 0.426009D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.502467D+01 0.127714D+02 0.426009D+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 0.433953D+03 0.643052D+02 0.715492D+02 aniso 0.261887D+03 0.388076D+02 0.431793D+02 xx 0.474500D+03 0.703136D+02 0.782344D+02 yx -0.595469D+02 -0.882394D+01 -0.981796D+01 yy 0.318899D+03 0.472560D+02 0.525794D+02 zx 0.570418D+02 0.845272D+01 0.940492D+01 zy -0.764561D+02 -0.113296D+02 -0.126059D+02 zz 0.508461D+03 0.753461D+02 0.838338D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9348330459,8. 0795428118,6.7664053547\F,-1.9905720668,10.8034345675,2.7256888524\F,2 .4289268665,9.2701182087,-0.0527570453\O,1.1115847222,8.4528616318,4.4 958769157\N,1.109390894,11.3019363366,5.0512310967\N,2.1282599726,11.1 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A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 1 days 1 hours 13 minutes 22.5 seconds. Elapsed time: 0 days 6 hours 18 minutes 51.0 seconds. File lengths (MBytes): RWF= 2759 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 16:17:00 2024.