Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-octanol.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-106574.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= 106576. 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=n-octanol) ------------------------------------------------------------------- 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=25,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=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=25,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/18=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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.02050 SCF Done: E(RB3LYP) = -1795.82440649 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90448 -24.70974 -24.70359 -19.13660 -14.41327 Alpha occ. eigenvalues -- -14.35057 -14.34013 -14.32875 -14.31925 -10.27920 Alpha occ. eigenvalues -- -10.27514 -10.27409 -10.26394 -10.24925 -10.23637 Alpha occ. eigenvalues -- -10.23360 -10.23065 -10.22935 -10.22838 -10.22301 Alpha occ. eigenvalues -- -10.21833 -10.21709 -10.21580 -10.20809 -10.20752 Alpha occ. eigenvalues -- -10.20472 -10.20286 -10.20099 -10.19973 -10.19822 Alpha occ. eigenvalues -- -10.17483 -7.99057 -5.95321 -5.94952 -5.94693 Alpha occ. eigenvalues -- -1.24594 -1.24297 -1.09472 -1.05370 -0.99432 Alpha occ. eigenvalues -- -0.93120 -0.92141 -0.89456 -0.89277 -0.85949 Alpha occ. eigenvalues -- -0.83771 -0.82329 -0.81363 -0.79132 -0.77828 Alpha occ. eigenvalues -- -0.77287 -0.75518 -0.74385 -0.68953 -0.67403 Alpha occ. eigenvalues -- -0.65801 -0.64980 -0.64127 -0.63994 -0.62191 Alpha occ. eigenvalues -- -0.61043 -0.60513 -0.57536 -0.57401 -0.55991 Alpha occ. eigenvalues -- -0.55424 -0.55103 -0.53569 -0.53075 -0.51199 Alpha occ. eigenvalues -- -0.50589 -0.49531 -0.49411 -0.48612 -0.48338 Alpha occ. eigenvalues -- -0.47583 -0.47234 -0.46383 -0.45770 -0.45628 Alpha occ. eigenvalues -- -0.44886 -0.44740 -0.44575 -0.44172 -0.43751 Alpha occ. eigenvalues -- -0.43146 -0.42073 -0.41639 -0.41572 -0.40437 Alpha occ. eigenvalues -- -0.39730 -0.39193 -0.39139 -0.38507 -0.38121 Alpha occ. eigenvalues -- -0.37654 -0.37476 -0.36744 -0.36606 -0.35570 Alpha occ. eigenvalues -- -0.35232 -0.34804 -0.31677 -0.31218 -0.30547 Alpha occ. eigenvalues -- -0.29992 -0.29961 -0.29822 -0.28453 -0.28201 Alpha occ. eigenvalues -- -0.27710 -0.26221 -0.24607 Alpha virt. eigenvalues -- -0.08089 -0.05217 -0.04311 -0.03482 -0.02576 Alpha virt. eigenvalues -- -0.01820 -0.01382 -0.00928 -0.00082 0.00327 Alpha virt. eigenvalues -- 0.00670 0.00787 0.01035 0.01215 0.01355 Alpha virt. eigenvalues -- 0.02032 0.02253 0.02354 0.02593 0.02803 Alpha virt. eigenvalues -- 0.02951 0.03383 0.03954 0.04251 0.04421 Alpha virt. eigenvalues -- 0.05060 0.05146 0.05386 0.05532 0.06078 Alpha virt. eigenvalues -- 0.06140 0.06438 0.07022 0.07180 0.07367 Alpha virt. eigenvalues -- 0.07669 0.07906 0.08228 0.08367 0.08705 Alpha virt. eigenvalues -- 0.09053 0.09181 0.09777 0.09874 0.09983 Alpha virt. eigenvalues -- 0.10258 0.10356 0.10588 0.10764 0.11021 Alpha virt. eigenvalues -- 0.11252 0.11559 0.11756 0.12020 0.12111 Alpha virt. eigenvalues -- 0.12395 0.12543 0.12701 0.12764 0.12936 Alpha virt. eigenvalues -- 0.12987 0.13259 0.13395 0.13482 0.13632 Alpha virt. eigenvalues -- 0.13915 0.14055 0.14301 0.14498 0.14859 Alpha virt. eigenvalues -- 0.14935 0.15015 0.15410 0.15536 0.15760 Alpha virt. eigenvalues -- 0.15935 0.16229 0.16243 0.16437 0.16746 Alpha virt. eigenvalues -- 0.17053 0.17231 0.17331 0.17595 0.17914 Alpha virt. eigenvalues -- 0.18333 0.18515 0.18642 0.18749 0.18826 Alpha virt. eigenvalues -- 0.19143 0.19333 0.19822 0.19909 0.20188 Alpha virt. eigenvalues -- 0.20491 0.20559 0.20759 0.20949 0.21167 Alpha virt. eigenvalues -- 0.21742 0.21948 0.22026 0.22294 0.22568 Alpha virt. eigenvalues -- 0.22798 0.22976 0.23219 0.23465 0.23648 Alpha virt. eigenvalues -- 0.24251 0.24364 0.24449 0.24517 0.24879 Alpha virt. eigenvalues -- 0.25020 0.25250 0.25330 0.25605 0.25800 Alpha virt. eigenvalues -- 0.26187 0.26323 0.26445 0.26689 0.26853 Alpha virt. eigenvalues -- 0.27103 0.27181 0.27323 0.27576 0.27863 Alpha virt. eigenvalues -- 0.28028 0.28221 0.28335 0.28836 0.28971 Alpha virt. eigenvalues -- 0.29227 0.29434 0.29634 0.29909 0.30160 Alpha virt. eigenvalues -- 0.30413 0.30654 0.30919 0.31108 0.31465 Alpha virt. eigenvalues -- 0.31608 0.31791 0.32210 0.32448 0.32824 Alpha virt. eigenvalues -- 0.32974 0.33279 0.33672 0.33822 0.34297 Alpha virt. eigenvalues -- 0.34524 0.34715 0.35168 0.35317 0.35636 Alpha virt. eigenvalues -- 0.36125 0.36344 0.36581 0.36832 0.37087 Alpha virt. eigenvalues -- 0.37621 0.37844 0.38285 0.38725 0.39057 Alpha virt. eigenvalues -- 0.39296 0.39950 0.40403 0.41012 0.41282 Alpha virt. eigenvalues -- 0.41438 0.41931 0.42367 0.42655 0.42912 Alpha virt. eigenvalues -- 0.43486 0.44143 0.44545 0.44763 0.45178 Alpha virt. eigenvalues -- 0.45651 0.46165 0.46245 0.46997 0.47619 Alpha virt. eigenvalues -- 0.48043 0.48813 0.49256 0.50082 0.50743 Alpha virt. eigenvalues -- 0.51124 0.52236 0.52383 0.52944 0.53745 Alpha virt. eigenvalues -- 0.54115 0.54447 0.54938 0.55319 0.55601 Alpha virt. eigenvalues -- 0.56776 0.57034 0.57336 0.57902 0.58230 Alpha virt. eigenvalues -- 0.58617 0.58808 0.59095 0.59686 0.60021 Alpha virt. eigenvalues -- 0.60109 0.60910 0.61009 0.61614 0.61937 Alpha virt. eigenvalues -- 0.62106 0.63170 0.63326 0.63491 0.63737 Alpha virt. eigenvalues -- 0.64424 0.64740 0.65008 0.65646 0.66185 Alpha virt. eigenvalues -- 0.66288 0.66509 0.67006 0.67276 0.68196 Alpha virt. eigenvalues -- 0.68487 0.68983 0.69508 0.69939 0.70281 Alpha virt. eigenvalues -- 0.70460 0.71183 0.71799 0.72134 0.72453 Alpha virt. eigenvalues -- 0.72539 0.73422 0.74204 0.74713 0.74959 Alpha virt. eigenvalues -- 0.75528 0.76267 0.76388 0.76866 0.76883 Alpha virt. eigenvalues -- 0.77163 0.77908 0.78144 0.78665 0.79110 Alpha virt. eigenvalues -- 0.79740 0.80390 0.80834 0.81008 0.81784 Alpha virt. eigenvalues -- 0.81927 0.83073 0.83311 0.83774 0.84665 Alpha virt. eigenvalues -- 0.84997 0.85572 0.86126 0.86424 0.87272 Alpha virt. eigenvalues -- 0.87771 0.88255 0.88336 0.88548 0.88819 Alpha virt. eigenvalues -- 0.89487 0.89674 0.89995 0.90448 0.91081 Alpha virt. eigenvalues -- 0.91382 0.91920 0.92670 0.94020 0.94078 Alpha virt. eigenvalues -- 0.94346 0.94887 0.95276 0.95568 0.95980 Alpha virt. eigenvalues -- 0.96153 0.97137 0.97387 0.97670 0.98657 Alpha virt. eigenvalues -- 0.99266 0.99395 0.99705 1.00068 1.00277 Alpha virt. eigenvalues -- 1.01246 1.02022 1.02749 1.03193 1.03553 Alpha virt. eigenvalues -- 1.04014 1.04325 1.05147 1.05248 1.05695 Alpha virt. eigenvalues -- 1.05978 1.06809 1.07013 1.07557 1.08290 Alpha virt. eigenvalues -- 1.08762 1.09392 1.11308 1.11497 1.12872 Alpha virt. eigenvalues -- 1.12883 1.13643 1.13994 1.14868 1.15697 Alpha virt. eigenvalues -- 1.17569 1.18054 1.18758 1.19419 1.22229 Alpha virt. eigenvalues -- 1.22854 1.24742 1.25005 1.26547 1.27291 Alpha virt. eigenvalues -- 1.27490 1.28352 1.28953 1.29360 1.29901 Alpha virt. eigenvalues -- 1.31113 1.31483 1.32883 1.33450 1.34100 Alpha virt. eigenvalues -- 1.34294 1.36053 1.36232 1.38246 1.39875 Alpha virt. eigenvalues -- 1.40663 1.42148 1.42781 1.44125 1.44148 Alpha virt. eigenvalues -- 1.44998 1.45454 1.46568 1.46939 1.48305 Alpha virt. eigenvalues -- 1.48957 1.49655 1.50555 1.50683 1.51233 Alpha virt. eigenvalues -- 1.51439 1.51886 1.51961 1.53198 1.53542 Alpha virt. eigenvalues -- 1.54326 1.54776 1.55298 1.55636 1.56993 Alpha virt. eigenvalues -- 1.57066 1.57487 1.57759 1.59451 1.59951 Alpha virt. eigenvalues -- 1.60494 1.61210 1.61515 1.62250 1.62655 Alpha virt. eigenvalues -- 1.62866 1.63696 1.65014 1.65404 1.66278 Alpha virt. eigenvalues -- 1.67093 1.67575 1.68433 1.68731 1.69298 Alpha virt. eigenvalues -- 1.69593 1.69851 1.70388 1.71501 1.72069 Alpha virt. eigenvalues -- 1.72669 1.73436 1.73735 1.74153 1.74911 Alpha virt. eigenvalues -- 1.75653 1.75801 1.76354 1.76921 1.77195 Alpha virt. eigenvalues -- 1.78435 1.78997 1.79652 1.81165 1.81626 Alpha virt. eigenvalues -- 1.82181 1.83497 1.84884 1.86479 1.87294 Alpha virt. eigenvalues -- 1.88306 1.88636 1.90386 1.90638 1.91173 Alpha virt. eigenvalues -- 1.91506 1.92094 1.92701 1.92986 1.94515 Alpha virt. eigenvalues -- 1.94655 1.95701 1.96028 1.96500 1.96712 Alpha virt. eigenvalues -- 1.97448 1.98144 1.98380 1.99416 2.00364 Alpha virt. eigenvalues -- 2.01511 2.02401 2.04617 2.04892 2.05362 Alpha virt. eigenvalues -- 2.05621 2.07542 2.07702 2.08236 2.08740 Alpha virt. eigenvalues -- 2.09231 2.09471 2.09748 2.10692 2.11694 Alpha virt. eigenvalues -- 2.12713 2.13399 2.14122 2.14520 2.15289 Alpha virt. eigenvalues -- 2.17651 2.17867 2.20327 2.20650 2.22084 Alpha virt. eigenvalues -- 2.22209 2.25077 2.25108 2.26728 2.27298 Alpha virt. eigenvalues -- 2.28809 2.29631 2.30698 2.31545 2.33420 Alpha virt. eigenvalues -- 2.34058 2.34467 2.35227 2.36815 2.37906 Alpha virt. eigenvalues -- 2.39885 2.40904 2.41700 2.43098 2.44053 Alpha virt. eigenvalues -- 2.45005 2.45491 2.45634 2.46235 2.47197 Alpha virt. eigenvalues -- 2.50647 2.52954 2.53949 2.55879 2.57004 Alpha virt. eigenvalues -- 2.59219 2.60242 2.61318 2.61465 2.61619 Alpha virt. eigenvalues -- 2.62494 2.63295 2.63439 2.63521 2.64718 Alpha virt. eigenvalues -- 2.65246 2.66254 2.67455 2.67641 2.68900 Alpha virt. eigenvalues -- 2.69731 2.70328 2.70955 2.71310 2.72575 Alpha virt. eigenvalues -- 2.73558 2.73918 2.74801 2.75920 2.76158 Alpha virt. eigenvalues -- 2.76647 2.76762 2.77794 2.78349 2.78509 Alpha virt. eigenvalues -- 2.80052 2.80331 2.80614 2.81714 2.82089 Alpha virt. eigenvalues -- 2.82649 2.83040 2.84287 2.84963 2.85216 Alpha virt. eigenvalues -- 2.86625 2.88284 2.88613 2.90476 2.90650 Alpha virt. eigenvalues -- 2.90990 2.91862 2.92852 2.93028 2.93750 Alpha virt. eigenvalues -- 2.95178 2.96569 2.97013 2.97773 2.98838 Alpha virt. eigenvalues -- 3.00084 3.00724 3.01576 3.02275 3.05359 Alpha virt. eigenvalues -- 3.06418 3.06875 3.07780 3.08177 3.08933 Alpha virt. eigenvalues -- 3.10352 3.12996 3.13598 3.13886 3.17079 Alpha virt. eigenvalues -- 3.18131 3.18909 3.19536 3.19670 3.20837 Alpha virt. eigenvalues -- 3.23144 3.24023 3.25592 3.27169 3.30263 Alpha virt. eigenvalues -- 3.34700 3.36217 3.37434 3.40709 3.42177 Alpha virt. eigenvalues -- 3.43305 3.47172 3.49511 3.52098 3.53659 Alpha virt. eigenvalues -- 3.54331 3.55125 3.57248 3.58289 3.61029 Alpha virt. eigenvalues -- 3.65806 3.67772 3.68895 3.69778 3.74496 Alpha virt. eigenvalues -- 3.77759 3.79017 3.80283 3.80596 3.82235 Alpha virt. eigenvalues -- 3.82872 3.84168 3.85649 3.88203 3.90994 Alpha virt. eigenvalues -- 3.92071 3.94539 3.95089 3.97306 3.97339 Alpha virt. eigenvalues -- 3.97755 3.98637 4.01091 4.01573 4.03312 Alpha virt. eigenvalues -- 4.04876 4.06079 4.07538 4.08929 4.12634 Alpha virt. eigenvalues -- 4.12944 4.14865 4.17386 4.19477 4.20150 Alpha virt. eigenvalues -- 4.23423 4.25139 4.36111 4.46354 4.47696 Alpha virt. eigenvalues -- 4.59629 4.61056 4.64889 4.80884 4.82356 Alpha virt. eigenvalues -- 4.84439 4.86206 4.88356 5.07125 5.09866 Alpha virt. eigenvalues -- 5.21533 5.43410 5.52439 5.73116 6.33917 Alpha virt. eigenvalues -- 6.38569 6.44665 6.51886 6.71155 6.80669 Alpha virt. eigenvalues -- 8.04076 17.30479 17.48647 17.53641 23.55849 Alpha virt. eigenvalues -- 23.58860 23.75500 23.76568 23.85416 23.85718 Alpha virt. eigenvalues -- 23.88191 23.90399 23.92383 23.93500 23.93781 Alpha virt. eigenvalues -- 23.94754 23.99325 24.00972 24.01122 24.04802 Alpha virt. eigenvalues -- 24.08068 24.08647 24.09316 24.15961 24.16959 Alpha virt. eigenvalues -- 24.44887 35.48347 35.53881 35.64373 35.68505 Alpha virt. eigenvalues -- 35.88275 50.01821 66.80072 66.83333 189.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.032382 0.000613 0.000006 -0.028835 -0.028456 0.011514 2 F 0.000613 8.999230 0.000137 -0.001085 -0.004563 0.000266 3 F 0.000006 0.000137 9.151246 0.000590 0.000576 0.000085 4 O -0.028835 -0.001085 0.000590 7.896999 0.005381 0.016110 5 N -0.028456 -0.004563 0.000576 0.005381 7.280574 0.091997 6 N 0.011514 0.000266 0.000085 0.016110 0.091997 7.022287 7 N -0.001132 -0.000375 0.000363 -0.003529 0.042204 -0.036606 8 N -0.134841 -0.000237 -0.000022 0.065938 0.000608 -0.007455 9 N 0.000041 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005312 -0.001786 0.000588 -0.000634 -0.080205 0.193277 11 C 0.011162 0.009166 -0.006487 -0.000967 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-0.024166 -0.134786 0.033817 -0.000560 28 C -5.518421 0.001055 -0.006391 -0.116003 0.017779 -0.000085 29 C 4.210264 -0.000453 0.011187 0.049822 0.016609 0.000008 30 C -11.391663 0.000085 0.008404 -0.049618 0.130652 0.000086 31 C 27.958756 -0.003406 -0.017248 0.247791 0.051768 0.000542 32 H -0.003406 0.473291 0.000255 -0.002446 -0.000358 -0.000001 33 H -0.017248 0.000255 0.487846 0.003519 0.005644 -0.000060 34 H 0.247791 -0.002446 0.003519 0.769216 0.042496 -0.001275 35 H 0.051768 -0.000358 0.005644 0.042496 0.715433 -0.000324 36 H 0.000542 -0.000001 -0.000060 -0.001275 -0.000324 0.439759 37 H 0.000172 -0.000005 0.000012 0.000917 -0.000064 -0.011298 38 H -0.000013 0.000003 0.000000 -0.000293 0.000017 0.001934 39 H -0.000078 -0.000034 0.000004 0.001693 0.000147 -0.000387 40 H -0.007073 0.000282 -0.000094 -0.063082 -0.006119 0.001716 41 H 0.040734 0.000499 -0.003579 -0.046308 -0.008491 0.000049 42 H 0.103955 -0.000010 -0.000320 0.000599 -0.000833 0.000000 43 H -0.468833 0.000004 0.000097 -0.000868 -0.001152 0.000000 44 H 0.249326 -0.000088 -0.016914 0.006072 -0.026213 0.000491 45 H -0.141975 -0.000947 0.003175 -0.005355 0.031525 0.001755 46 H -0.028577 -0.000083 0.000329 0.027297 0.019953 0.000006 47 H -0.018395 0.000021 -0.000390 -0.011334 -0.041728 0.000108 48 H 0.054924 0.000022 -0.001273 -0.008793 -0.006089 0.000437 37 38 39 40 41 42 1 S 0.035958 -0.001492 -0.000250 0.001735 -0.001594 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000051 0.000734 0.001414 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027407 -0.023782 4 O -0.000100 0.000033 0.000173 0.001784 0.011590 -0.000120 5 N -0.000128 0.000022 0.000163 -0.001315 0.004052 0.000309 6 N 0.000104 0.000012 0.000120 -0.002413 -0.011557 0.000319 7 N -0.000013 -0.000000 0.000001 -0.000051 0.001896 -0.000178 8 N -0.000697 -0.000690 -0.001435 0.013605 -0.005270 -0.000005 9 N 0.000105 -0.000121 0.000908 -0.000644 -0.000000 0.000000 10 C -0.000018 0.000003 -0.000045 0.001402 -0.004162 0.000000 11 C 0.000206 -0.000001 0.000065 -0.001277 -0.007541 0.000713 12 C 0.000869 -0.000223 0.000974 -0.018682 -0.001661 -0.002205 13 C 0.002253 0.000066 -0.002515 0.068420 0.026050 0.012884 14 C 0.000900 0.000150 0.003062 -0.025908 -0.007601 -0.003753 15 C -0.001679 0.000114 -0.000776 0.027605 0.018654 0.001887 16 C -0.027074 0.000927 -0.001030 0.001804 0.008760 0.002009 17 C -0.088392 0.022864 -0.000914 0.092251 0.003970 0.000039 18 C 0.031401 -0.016586 -0.002462 -0.029574 -0.004199 0.000007 19 C 0.016760 -0.089800 -0.100640 0.041819 0.000051 -0.000000 20 C -0.030508 0.034326 0.067406 -0.128763 -0.002899 0.000010 21 C 0.401843 -0.021005 0.030383 -0.024354 -0.000236 0.000002 22 C 0.036664 0.312419 0.068326 -0.042669 -0.000236 0.000000 23 C -0.012489 -0.010881 -0.021248 -0.093612 -0.000186 -0.000000 24 C -0.035303 0.052804 0.244950 0.138939 0.001053 -0.000007 25 C 0.012977 0.021040 0.005095 0.377863 0.000508 -0.000029 26 C 0.000375 -0.000053 -0.000866 -0.003609 -0.016628 0.097832 27 C 0.000082 0.000009 0.000068 0.005187 0.577999 -0.114062 28 C -0.000013 0.000002 -0.000002 0.004605 -0.215721 -0.224099 29 C 0.000001 -0.000000 -0.000013 -0.000257 -0.224808 0.590967 30 C 0.000004 0.000001 0.000018 0.000196 0.146941 -0.145301 31 C 0.000172 -0.000013 -0.000078 -0.007073 0.040734 0.103955 32 H -0.000005 0.000003 -0.000034 0.000282 0.000499 -0.000010 33 H 0.000012 0.000000 0.000004 -0.000094 -0.003579 -0.000320 34 H 0.000917 -0.000293 0.001693 -0.063082 -0.046308 0.000599 35 H -0.000064 0.000017 0.000147 -0.006119 -0.008491 -0.000833 36 H -0.011298 0.001934 -0.000387 0.001716 0.000049 0.000000 37 H 0.548032 -0.027827 0.003899 -0.007764 0.000005 0.000000 38 H -0.027827 0.497082 -0.004371 0.004761 -0.000001 0.000000 39 H 0.003899 -0.004371 0.500390 -0.031702 -0.000090 0.000000 40 H -0.007764 0.004761 -0.031702 0.579695 0.003113 -0.000004 41 H 0.000005 -0.000001 -0.000090 0.003113 0.515628 -0.006250 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006250 0.486860 43 H -0.000000 0.000000 -0.000000 0.000011 0.003831 -0.020010 44 H -0.000002 -0.000018 -0.000025 0.000054 0.002103 -0.000006 45 H -0.001758 0.000135 0.000131 -0.003927 -0.002048 -0.000216 46 H 0.000175 -0.000042 0.000483 -0.009335 -0.008877 -0.000034 47 H -0.000264 0.000027 -0.000140 0.004275 0.001882 0.000163 48 H -0.000050 0.000003 -0.000007 0.000678 0.003836 -0.000588 43 44 45 46 47 48 1 S 0.000139 -0.019251 -0.105315 0.013707 -0.024344 -0.017851 2 F -0.016365 -0.014867 -0.002181 -0.001992 0.002060 -0.002680 3 F 0.001627 -0.000048 -0.000103 0.000047 -0.000120 -0.000482 4 O -0.000234 0.007918 0.001620 0.008407 -0.000761 0.001491 5 N -0.001856 -0.079185 0.043847 -0.003556 0.000672 0.002253 6 N -0.000734 -0.000494 -0.012305 0.001559 -0.000193 -0.000851 7 N -0.000034 0.002146 0.007379 -0.000011 0.000045 0.000235 8 N -0.000080 -0.004909 0.017304 0.019740 -0.008021 0.014120 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000111 -0.020809 -0.012829 -0.000622 0.000252 0.000136 11 C 0.002495 -0.029233 0.038200 0.001560 -0.001242 -0.005053 12 C -0.003711 0.478011 0.455972 0.017466 -0.018067 -0.035673 13 C 0.014234 -0.084028 -0.198257 -0.097908 0.025872 -0.078387 14 C -0.004912 -0.157593 0.165533 0.079057 -0.088266 -0.123014 15 C 0.003051 0.024770 -0.045385 0.380919 0.501695 0.463473 16 C -0.011175 0.089495 -0.003908 -0.041073 0.032759 -0.012096 17 C 0.000043 0.030791 0.113747 -0.027915 0.041517 0.010117 18 C -0.000761 -0.096087 -0.080262 0.053137 -0.107221 0.022763 19 C 0.000000 0.000061 0.001827 -0.000449 0.000100 -0.000029 20 C -0.000032 -0.005620 0.012757 0.009400 -0.003456 0.001008 21 C -0.000021 -0.003937 0.011602 0.005329 -0.003467 0.001340 22 C -0.000001 -0.000964 0.003977 0.001123 0.000402 -0.000056 23 C 0.000001 0.000388 0.001453 0.001483 -0.000489 -0.000313 24 C 0.000021 0.000273 0.004811 -0.008694 0.002138 -0.000844 25 C 0.000075 0.001385 -0.033497 0.007556 -0.003149 -0.004535 26 C 0.001515 -0.006432 -0.134248 -0.076541 0.046444 0.036546 27 C 0.087229 -0.008744 -0.007570 0.020063 0.002950 0.012383 28 C 0.097001 -0.012354 0.027577 0.002563 0.005290 -0.030979 29 C -0.206024 0.029219 -0.017071 0.004065 -0.000898 0.003767 30 C 0.784964 -0.047636 0.020292 -0.011363 -0.003155 0.052820 31 C -0.468833 0.249326 -0.141975 -0.028577 -0.018395 0.054924 32 H 0.000004 -0.000088 -0.000947 -0.000083 0.000021 0.000022 33 H 0.000097 -0.016914 0.003175 0.000329 -0.000390 -0.001273 34 H -0.000868 0.006072 -0.005355 0.027297 -0.011334 -0.008793 35 H -0.001152 -0.026213 0.031525 0.019953 -0.041728 -0.006089 36 H 0.000000 0.000491 0.001755 0.000006 0.000108 0.000437 37 H -0.000000 -0.000002 -0.001758 0.000175 -0.000264 -0.000050 38 H 0.000000 -0.000018 0.000135 -0.000042 0.000027 0.000003 39 H -0.000000 -0.000025 0.000131 0.000483 -0.000140 -0.000007 40 H 0.000011 0.000054 -0.003927 -0.009335 0.004275 0.000678 41 H 0.003831 0.002103 -0.002048 -0.008877 0.001882 0.003836 42 H -0.020010 -0.000006 -0.000216 -0.000034 0.000163 -0.000588 43 H 0.495168 -0.001455 0.000561 -0.000142 0.000251 -0.000431 44 H -0.001455 0.554169 -0.070011 -0.002571 0.003845 -0.000037 45 H 0.000561 -0.070011 0.601906 0.003030 -0.005103 0.000241 46 H -0.000142 -0.002571 0.003030 0.502089 -0.035198 -0.030434 47 H 0.000251 0.003845 -0.005103 -0.035198 0.554549 -0.023029 48 H -0.000431 -0.000037 0.000241 -0.030434 -0.023029 0.544184 Mulliken charges: 1 1 S -0.341972 2 F -0.124404 3 F -0.175790 4 O -0.033558 5 N 0.204052 6 N -0.032128 7 N -0.192935 8 N 0.422778 9 N -0.242954 10 C -0.042918 11 C -0.149026 12 C -1.254332 13 C 0.403621 14 C -0.058487 15 C -0.813663 16 C 0.342839 17 C -0.083548 18 C -0.560968 19 C -1.808831 20 C 0.833279 21 C -0.380451 22 C -0.655039 23 C 2.244251 24 C -0.732963 25 C 0.048878 26 C 0.918550 27 C -0.065206 28 C -0.501809 29 C 0.116401 30 C -0.254432 31 C -0.943057 32 H 0.202525 33 H 0.229380 34 H 0.344981 35 H 0.270785 36 H 0.321206 37 H 0.151732 38 H 0.224661 39 H 0.240570 40 H 0.130369 41 H 0.233411 42 H 0.241857 43 H 0.246626 44 H 0.229015 45 H 0.313920 46 H 0.204872 47 H 0.171112 48 H 0.156801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341972 2 F -0.124404 3 F -0.175790 4 O 0.311423 5 N 0.204052 6 N -0.032128 7 N -0.192935 8 N 0.422778 9 N -0.242954 10 C 0.159607 11 C 0.080354 12 C -0.711397 13 C 0.403621 14 C 0.212299 15 C -0.280878 16 C 0.342839 17 C 0.237657 18 C -0.560968 19 C -1.808831 20 C 0.833279 21 C -0.228719 22 C -0.430379 23 C 2.244251 24 C -0.492393 25 C 0.179248 26 C 0.918550 27 C 0.168205 28 C -0.501809 29 C 0.358258 30 C -0.007806 31 C -0.943057 Electronic spatial extent (au): = 100230.3613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5492 Y= 1.0216 Z= -3.3639 Tot= 12.0724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.1937 YY= -196.9316 ZZ= -240.7504 XY= -93.3605 XZ= -86.0837 YZ= -4.3831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7649 YY= 18.0270 ZZ= -25.7919 XY= -93.3605 XZ= -86.0837 YZ= -4.3831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -310.8420 YYY= -5201.9685 ZZZ= -4025.3936 XYY= -971.9297 XXY= -1727.4450 XXZ= -1239.9773 XZZ= -978.9523 YZZ= -1562.3404 YYZ= -1203.8216 XYZ= -522.2851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4182.8498 YYYY= -96195.8594 ZZZZ= -60882.0046 XXXY= -2257.1092 XXXZ= -2885.5881 YYYX= -11451.6420 YYYZ= -27594.5195 ZZZX= -12327.0837 ZZZY= -24049.5266 XXYY= -16654.7611 XXZZ= -11160.6645 YYZZ= -21865.6084 XXYZ= -8577.7889 YYXZ= -4665.8157 ZZXY= -5127.3128 N-N= 3.101587389046D+03 E-N=-1.041098518429D+04 KE= 1.789719353229D+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 0.001008200 -0.000672490 0.000604340 2 9 0.000873373 -0.000274677 -0.000450663 3 9 0.003853041 -0.001218660 -0.002139718 4 8 0.003252845 -0.000136096 0.000894143 5 7 0.001189823 0.002302059 -0.002293467 6 7 0.000986884 0.001700343 -0.001439373 7 7 0.002538506 0.000099202 0.001485752 8 7 0.002022407 0.000031343 -0.000658259 9 7 0.001350448 -0.000808766 0.001168783 10 6 0.002868469 0.000196405 0.002189461 11 6 -0.005363559 -0.003194154 -0.000338915 12 6 -0.002670300 -0.001112254 -0.000218433 13 6 -0.002224510 0.000896025 -0.001074566 14 6 -0.000081525 0.000295036 0.000088243 15 6 0.000184827 0.000129135 -0.000219570 16 6 -0.001747594 0.000533988 0.000421382 17 6 -0.000207405 0.000100369 -0.000215579 18 6 -0.000428419 0.000267057 -0.000086325 19 6 -0.002068976 0.001295928 -0.001957126 20 6 -0.000481845 0.000134782 -0.000336511 21 6 -0.000630592 0.000479342 0.000995363 22 6 -0.000281796 0.000024684 0.001473033 23 6 -0.000093469 0.000052042 0.000007379 24 6 0.001530537 -0.000621453 -0.000885721 25 6 0.000637996 -0.000196531 -0.000307352 26 6 -0.000152162 0.000265950 0.000412991 27 6 0.000576924 0.000099299 -0.000460920 28 6 -0.004842490 0.001557195 0.002877627 29 6 0.000659079 -0.000227213 -0.000387352 30 6 -0.000179425 -0.000025574 0.000243318 31 6 -0.000404181 0.000206504 -0.000082478 32 1 0.000275396 0.000069640 0.000187665 33 1 -0.000255986 -0.000155400 0.000346810 34 1 -0.001489372 -0.001519271 0.000712982 35 1 0.000452950 -0.000374220 0.000183889 36 1 -0.000313768 0.000190807 0.000041754 37 1 0.000202736 -0.000371953 0.000114473 38 1 -0.000523024 0.000237072 -0.000150840 39 1 -0.000168554 0.000047192 -0.000430745 40 1 0.000319463 -0.000282175 0.000119060 41 1 -0.000096652 -0.000143836 -0.000437308 42 1 -0.000434068 0.000178533 -0.000039305 43 1 0.000279128 -0.000027660 -0.000272518 44 1 0.000611659 -0.000248262 0.000581365 45 1 -0.000522195 0.000226610 -0.000385459 46 1 -0.000028020 -0.000365432 0.000064190 47 1 0.000201799 0.000382729 0.000071871 48 1 -0.000186602 -0.000023196 -0.000017372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005363559 RMS 0.001192326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004655712 RMS 0.000740269 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=-7.62220490D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05238627 RMS(Int)= 0.00057219 Iteration 2 RMS(Cart)= 0.00097466 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00054 0.00000 -0.00181 -0.00181 3.31137 R2 3.26319 -0.00095 0.00000 -0.00302 -0.00302 3.26017 R3 2.58693 -0.00102 0.00000 -0.00198 -0.00198 2.58494 R4 2.55770 0.00456 0.00000 0.00839 0.00839 2.56609 R5 2.66805 0.00265 0.00000 0.00606 0.00606 2.67411 R6 1.83800 0.00147 0.00000 0.00277 0.00277 1.84077 R7 2.56879 0.00194 0.00000 0.00332 0.00332 2.57211 R8 2.55691 -0.00328 0.00000 -0.00626 -0.00626 2.55065 R9 2.74305 0.00244 0.00000 0.00640 0.00640 2.74945 R10 2.49699 0.00009 0.00000 0.00021 0.00022 2.49720 R11 2.57352 0.00017 0.00000 0.00067 0.00067 2.57418 R12 2.49332 0.00466 0.00000 0.00763 0.00763 2.50095 R13 2.45905 0.00072 0.00000 0.00114 0.00114 2.46018 R14 2.61489 0.00041 0.00000 0.00092 0.00092 2.61580 R15 2.18417 0.00196 0.00000 0.00150 0.00150 2.18567 R16 2.03936 0.00034 0.00000 0.00094 0.00094 2.04030 R17 2.03896 -0.00018 0.00000 -0.00049 -0.00049 2.03847 R18 2.95366 -0.00002 0.00000 -0.00009 -0.00009 2.95357 R19 2.06009 -0.00077 0.00000 -0.00220 -0.00220 2.05789 R20 2.05776 -0.00036 0.00000 -0.00103 -0.00103 2.05672 R21 2.97926 -0.00081 0.00000 -0.00318 -0.00318 2.97609 R22 2.89648 0.00082 0.00000 0.00282 0.00282 2.89929 R23 2.91430 -0.00005 0.00000 -0.00016 -0.00016 2.91414 R24 2.85422 -0.00021 0.00000 -0.00068 -0.00068 2.85354 R25 2.06305 -0.00061 0.00000 -0.00176 -0.00176 2.06129 R26 2.06083 0.00019 0.00000 0.00056 0.00056 2.06139 R27 2.06388 -0.00036 0.00000 -0.00104 -0.00104 2.06285 R28 2.06202 0.00001 0.00000 0.00004 0.00004 2.06205 R29 2.59034 0.00014 0.00000 0.00026 0.00026 2.59061 R30 2.03705 0.00016 0.00000 0.00045 0.00045 2.03750 R31 2.78457 -0.00025 0.00000 -0.00070 -0.00070 2.78387 R32 2.70245 -0.00117 0.00000 -0.00285 -0.00285 2.69960 R33 2.65241 0.00105 0.00000 0.00231 0.00231 2.65472 R34 2.65080 0.00126 0.00000 0.00278 0.00278 2.65358 R35 2.61941 -0.00033 0.00000 -0.00067 -0.00067 2.61873 R36 2.04715 -0.00028 0.00000 -0.00078 -0.00078 2.04637 R37 2.65128 0.00105 0.00000 0.00234 0.00234 2.65362 R38 2.04636 -0.00007 0.00000 -0.00019 -0.00019 2.04616 R39 2.64891 0.00089 0.00000 0.00196 0.00196 2.65087 R40 2.62189 -0.00041 0.00000 -0.00086 -0.00086 2.62103 R41 2.04645 0.00000 0.00000 0.00001 0.00001 2.04646 R42 2.04434 -0.00007 0.00000 -0.00020 -0.00020 2.04414 R43 2.64279 0.00040 0.00000 0.00090 0.00090 2.64368 R44 2.63764 0.00019 0.00000 0.00047 0.00047 2.63811 R45 2.61740 -0.00031 0.00000 -0.00065 -0.00065 2.61675 R46 2.04179 -0.00018 0.00000 -0.00049 -0.00049 2.04130 R47 2.61778 -0.00039 0.00000 -0.00087 -0.00087 2.61692 R48 2.63077 -0.00037 0.00000 -0.00083 -0.00083 2.62994 R49 2.04514 0.00004 0.00000 0.00011 0.00011 2.04525 R50 2.61632 0.00006 0.00000 0.00015 0.00014 2.61646 R51 2.04592 -0.00011 0.00000 -0.00031 -0.00031 2.04560 A1 1.55778 0.00027 0.00000 0.00064 0.00064 1.55842 A2 1.88317 -0.00139 0.00000 -0.00867 -0.00867 1.87450 A3 1.90605 -0.00054 0.00000 -0.00301 -0.00302 1.90303 A4 2.10491 0.00192 0.00000 0.00808 0.00808 2.11300 A5 2.27221 -0.00138 0.00000 -0.00506 -0.00506 2.26714 A6 1.79120 0.00243 0.00000 0.00919 0.00920 1.80040 A7 1.79157 0.00112 0.00000 0.00632 0.00632 1.79789 A8 1.96913 -0.00102 0.00000 -0.00363 -0.00362 1.96551 A9 2.00717 -0.00260 0.00000 -0.01076 -0.01076 1.99641 A10 2.12380 0.00132 0.00000 0.00550 0.00550 2.12930 A11 2.15220 0.00128 0.00000 0.00527 0.00526 2.15746 A12 1.92879 -0.00041 0.00000 -0.00174 -0.00174 1.92705 A13 2.14953 -0.00017 0.00000 -0.00146 -0.00146 2.14807 A14 2.20485 0.00058 0.00000 0.00318 0.00318 2.20803 A15 1.98656 -0.00075 0.00000 -0.00291 -0.00292 1.98364 A16 1.90137 -0.00023 0.00000 -0.00494 -0.00495 1.89643 A17 1.84711 0.00072 0.00000 0.00765 0.00765 1.85477 A18 1.92397 0.00057 0.00000 0.00162 0.00161 1.92558 A19 1.90779 0.00007 0.00000 0.00229 0.00229 1.91008 A20 1.89370 -0.00037 0.00000 -0.00363 -0.00362 1.89008 A21 1.92020 0.00007 0.00000 -0.00249 -0.00254 1.91766 A22 1.92520 -0.00086 0.00000 -0.00884 -0.00887 1.91632 A23 1.86113 0.00066 0.00000 0.00859 0.00861 1.86974 A24 1.90342 -0.00002 0.00000 -0.00333 -0.00336 1.90006 A25 1.92298 -0.00039 0.00000 0.00049 0.00049 1.92347 A26 1.93079 0.00055 0.00000 0.00573 0.00575 1.93654 A27 1.95630 0.00045 0.00000 0.00092 0.00091 1.95721 A28 1.93655 -0.00123 0.00000 -0.00957 -0.00957 1.92699 A29 1.87902 0.00037 0.00000 0.00451 0.00452 1.88354 A30 1.91433 0.00052 0.00000 0.00089 0.00087 1.91520 A31 1.89446 -0.00038 0.00000 0.00059 0.00058 1.89504 A32 1.88083 0.00028 0.00000 0.00304 0.00304 1.88388 A33 1.93127 0.00039 0.00000 0.00316 0.00316 1.93442 A34 1.92321 -0.00049 0.00000 -0.00420 -0.00420 1.91901 A35 1.93229 0.00008 0.00000 0.00091 0.00091 1.93320 A36 1.89418 -0.00003 0.00000 -0.00092 -0.00091 1.89326 A37 1.89400 -0.00001 0.00000 0.00209 0.00208 1.89608 A38 1.88778 0.00006 0.00000 -0.00109 -0.00109 1.88669 A39 1.97859 0.00039 0.00000 0.00173 0.00172 1.98032 A40 2.12904 0.00097 0.00000 0.00385 0.00383 2.13288 A41 2.17538 -0.00135 0.00000 -0.00542 -0.00543 2.16994 A42 1.93100 -0.00014 0.00000 -0.00086 -0.00086 1.93014 A43 2.10483 -0.00025 0.00000 -0.00153 -0.00153 2.10330 A44 2.24704 0.00039 0.00000 0.00247 0.00247 2.24951 A45 1.98819 0.00050 0.00000 0.00212 0.00212 1.99031 A46 2.08930 -0.00014 0.00000 -0.00059 -0.00059 2.08871 A47 2.20555 -0.00037 0.00000 -0.00150 -0.00150 2.20405 A48 2.11680 -0.00042 0.00000 -0.00171 -0.00171 2.11509 A49 2.09713 -0.00008 0.00000 -0.00038 -0.00038 2.09675 A50 2.06924 0.00050 0.00000 0.00210 0.00210 2.07134 A51 2.11145 -0.00027 0.00000 -0.00106 -0.00106 2.11039 A52 2.09681 0.00041 0.00000 0.00226 0.00226 2.09906 A53 2.07475 -0.00014 0.00000 -0.00113 -0.00113 2.07361 A54 2.09447 -0.00059 0.00000 -0.00250 -0.00250 2.09197 A55 2.10013 -0.00030 0.00000 -0.00248 -0.00248 2.09765 A56 2.08854 0.00090 0.00000 0.00499 0.00499 2.09353 A57 2.09729 -0.00042 0.00000 -0.00176 -0.00176 2.09553 A58 2.10046 -0.00078 0.00000 -0.00320 -0.00320 2.09726 A59 2.08543 0.00120 0.00000 0.00497 0.00497 2.09040 A60 2.09596 -0.00084 0.00000 -0.00366 -0.00366 2.09230 A61 2.08851 0.00089 0.00000 0.00474 0.00474 2.09325 A62 2.09872 -0.00005 0.00000 -0.00109 -0.00109 2.09763 A63 2.10975 0.00001 0.00000 0.00017 0.00017 2.10992 A64 2.08190 0.00043 0.00000 0.00264 0.00264 2.08454 A65 2.09151 -0.00044 0.00000 -0.00281 -0.00281 2.08870 A66 2.09854 0.00074 0.00000 0.00287 0.00287 2.10141 A67 2.14909 -0.00001 0.00000 -0.00012 -0.00012 2.14896 A68 2.03548 -0.00074 0.00000 -0.00272 -0.00272 2.03276 A69 2.09446 -0.00001 0.00000 0.00005 0.00005 2.09450 A70 2.08738 0.00033 0.00000 0.00204 0.00204 2.08942 A71 2.10134 -0.00033 0.00000 -0.00207 -0.00207 2.09926 A72 2.06921 -0.00067 0.00000 -0.00261 -0.00262 2.06660 A73 2.07194 0.00001 0.00000 0.00007 0.00007 2.07201 A74 2.14203 0.00066 0.00000 0.00254 0.00254 2.14458 A75 2.05912 -0.00045 0.00000 -0.00217 -0.00217 2.05695 A76 2.10117 0.00070 0.00000 0.00405 0.00405 2.10522 A77 2.12289 -0.00025 0.00000 -0.00188 -0.00188 2.12101 A78 2.08004 0.00007 0.00000 0.00031 0.00031 2.08035 A79 2.12038 -0.00042 0.00000 -0.00253 -0.00253 2.11785 A80 2.08277 0.00035 0.00000 0.00222 0.00222 2.08499 A81 2.08436 -0.00031 0.00000 -0.00132 -0.00132 2.08304 A82 2.04360 -0.00015 0.00000 -0.00067 -0.00067 2.04293 A83 2.15523 0.00046 0.00000 0.00199 0.00199 2.15722 A84 3.13982 0.00009 0.00000 0.00533 0.00533 3.14514 A85 3.14455 -0.00011 0.00000 -0.00613 -0.00613 3.13842 D1 -0.00165 -0.00002 0.00000 -0.00218 -0.00218 -0.00383 D2 3.12088 0.00008 0.00000 0.00676 0.00679 3.12767 D3 0.00790 0.00001 0.00000 0.00102 0.00103 0.00892 D4 -3.10882 -0.00007 0.00000 -0.00244 -0.00243 -3.11125 D5 1.22354 0.00072 0.00000 0.04981 0.04982 1.27336 D6 -0.87706 0.00126 0.00000 0.06119 0.06117 -0.81590 D7 -2.97443 0.00068 0.00000 0.05407 0.05408 -2.92035 D8 -0.00166 -0.00000 0.00000 -0.00013 -0.00013 -0.00179 D9 3.13403 0.00001 0.00000 0.00080 0.00080 3.13483 D10 0.00036 0.00005 0.00000 0.00199 0.00198 0.00234 D11 -3.13525 0.00012 0.00000 0.00456 0.00455 -3.13070 D12 -3.13458 0.00002 0.00000 0.00088 0.00088 -3.13370 D13 0.01299 0.00009 0.00000 0.00346 0.00345 0.01645 D14 -1.65593 0.00004 0.00000 0.00425 0.00425 -1.65168 D15 2.47261 0.00001 0.00000 0.00793 0.00792 2.48053 D16 0.43949 0.00018 0.00000 0.01055 0.01055 0.45004 D17 1.47836 0.00006 0.00000 0.00542 0.00543 1.48379 D18 -0.67628 0.00003 0.00000 0.00910 0.00909 -0.66719 D19 -2.70940 0.00020 0.00000 0.01172 0.01172 -2.69768 D20 0.00249 -0.00005 0.00000 -0.00178 -0.00178 0.00071 D21 3.13688 -0.00002 0.00000 -0.00061 -0.00061 3.13627 D22 -0.00230 0.00008 0.00000 0.00295 0.00294 0.00064 D23 -3.13656 0.00004 0.00000 0.00176 0.00175 -3.13480 D24 0.00107 -0.00007 0.00000 -0.00284 -0.00285 -0.00178 D25 3.13645 -0.00015 0.00000 -0.00554 -0.00555 3.13090 D26 -0.00511 0.00003 0.00000 0.00272 0.00272 -0.00239 D27 -3.12704 -0.00010 0.00000 -0.00662 -0.00660 -3.13364 D28 0.01154 -0.00002 0.00000 -0.00192 -0.00191 0.00962 D29 3.13625 0.00001 0.00000 0.00028 0.00028 3.13653 D30 0.89708 0.00101 0.00000 0.06761 0.06761 0.96469 D31 3.01078 -0.00002 0.00000 0.05304 0.05304 3.06383 D32 -1.15004 0.00040 0.00000 0.05831 0.05831 -1.09173 D33 3.03938 0.00060 0.00000 0.06026 0.06026 3.09964 D34 -1.13009 -0.00044 0.00000 0.04570 0.04569 -1.08440 D35 0.99227 -0.00002 0.00000 0.05096 0.05096 1.04323 D36 -1.16377 0.00053 0.00000 0.05821 0.05821 -1.10556 D37 0.94993 -0.00050 0.00000 0.04365 0.04365 0.99358 D38 3.07230 -0.00008 0.00000 0.04891 0.04891 3.12121 D39 -1.06515 -0.00043 0.00000 -0.02076 -0.02074 -1.08588 D40 1.08164 -0.00034 0.00000 -0.02595 -0.02592 1.05571 D41 3.13583 -0.00047 0.00000 -0.02494 -0.02492 3.11091 D42 3.10738 0.00004 0.00000 -0.01003 -0.01005 3.09733 D43 -1.02902 0.00013 0.00000 -0.01523 -0.01523 -1.04426 D44 1.02518 -0.00000 0.00000 -0.01422 -0.01424 1.01094 D45 0.98976 0.00018 0.00000 -0.01210 -0.01211 0.97765 D46 3.13654 0.00028 0.00000 -0.01730 -0.01730 3.11925 D47 -1.09244 0.00015 0.00000 -0.01629 -0.01630 -1.10874 D48 -0.02107 -0.00010 0.00000 0.01967 0.01968 -0.00139 D49 3.13449 -0.00013 0.00000 0.01716 0.01718 -3.13152 D50 2.06234 0.00016 0.00000 0.02202 0.02202 2.08436 D51 -1.06528 0.00012 0.00000 0.01951 0.01951 -1.04577 D52 -2.11483 0.00023 0.00000 0.02190 0.02189 -2.09294 D53 1.04073 0.00020 0.00000 0.01940 0.01938 1.06011 D54 1.02280 -0.00030 0.00000 0.00429 0.00429 1.02709 D55 3.11773 -0.00040 0.00000 0.00245 0.00245 3.12018 D56 -1.07784 -0.00060 0.00000 -0.00102 -0.00102 -1.07887 D57 -1.13648 0.00059 0.00000 0.01531 0.01532 -1.12117 D58 0.95844 0.00049 0.00000 0.01348 0.01348 0.97192 D59 3.04606 0.00030 0.00000 0.01000 0.01001 3.05606 D60 3.09591 0.00018 0.00000 0.01082 0.01082 3.10673 D61 -1.09235 0.00008 0.00000 0.00898 0.00898 -1.08337 D62 0.99527 -0.00012 0.00000 0.00551 0.00551 1.00077 D63 2.32084 0.00010 0.00000 0.02780 0.02780 2.34863 D64 -0.84203 0.00023 0.00000 0.03787 0.03786 -0.80417 D65 -1.79154 0.00018 0.00000 0.02295 0.02296 -1.76858 D66 1.32878 0.00031 0.00000 0.03302 0.03302 1.36180 D67 0.26774 0.00018 0.00000 0.02590 0.02590 0.29365 D68 -2.89512 0.00031 0.00000 0.03597 0.03597 -2.85915 D69 -0.01251 -0.00000 0.00000 0.00021 0.00021 -0.01230 D70 -3.13589 -0.00004 0.00000 -0.00217 -0.00217 -3.13806 D71 3.10163 0.00007 0.00000 0.00395 0.00396 3.10558 D72 -0.02175 0.00004 0.00000 0.00157 0.00157 -0.02018 D73 2.84466 0.00006 0.00000 0.00614 0.00614 2.85081 D74 -0.30087 0.00008 0.00000 0.00702 0.00702 -0.29385 D75 -0.31610 0.00011 0.00000 0.00867 0.00867 -0.30743 D76 2.82156 0.00012 0.00000 0.00955 0.00955 2.83110 D77 3.12484 0.00003 0.00000 0.00174 0.00174 3.12657 D78 -0.03777 0.00012 0.00000 0.00592 0.00592 -0.03185 D79 -0.01288 0.00002 0.00000 0.00088 0.00088 -0.01200 D80 3.10769 0.00011 0.00000 0.00506 0.00506 3.11276 D81 -3.12658 -0.00005 0.00000 -0.00237 -0.00237 -3.12895 D82 0.00836 -0.00007 0.00000 -0.00329 -0.00329 0.00507 D83 0.01118 -0.00003 0.00000 -0.00153 -0.00153 0.00966 D84 -3.13706 -0.00006 0.00000 -0.00245 -0.00245 -3.13951 D85 0.00566 0.00001 0.00000 0.00070 0.00069 0.00635 D86 3.13677 0.00005 0.00000 0.00193 0.00193 3.13870 D87 -3.11518 -0.00008 0.00000 -0.00347 -0.00347 -3.11865 D88 0.01594 -0.00005 0.00000 -0.00224 -0.00224 0.01370 D89 -3.14106 -0.00002 0.00000 -0.00100 -0.00099 3.14113 D90 0.00347 -0.00004 0.00000 -0.00165 -0.00165 0.00182 D91 0.01094 -0.00005 0.00000 -0.00218 -0.00218 0.00877 D92 -3.12771 -0.00006 0.00000 -0.00283 -0.00283 -3.13054 D93 3.13940 0.00001 0.00000 0.00035 0.00035 3.13975 D94 -0.00110 0.00005 0.00000 0.00220 0.00221 0.00110 D95 -0.00514 0.00002 0.00000 0.00101 0.00101 -0.00413 D96 3.13755 0.00006 0.00000 0.00286 0.00286 3.14041 D97 -0.00230 0.00001 0.00000 0.00059 0.00059 -0.00171 D98 -3.13720 0.00003 0.00000 0.00149 0.00149 -3.13571 D99 3.13820 -0.00003 0.00000 -0.00127 -0.00126 3.13693 D100 0.00329 -0.00001 0.00000 -0.00036 -0.00036 0.00293 D101 -3.13100 -0.00002 0.00000 -0.00125 -0.00125 -3.13225 D102 0.00630 0.00010 0.00000 0.00376 0.00377 0.01007 D103 -0.00249 0.00002 0.00000 0.00111 0.00111 -0.00138 D104 3.13481 0.00013 0.00000 0.00612 0.00613 3.14093 D105 -0.01061 0.00005 0.00000 0.00272 0.00272 -0.00788 D106 3.13023 0.00004 0.00000 0.00190 0.00190 3.13212 D107 -3.13870 0.00001 0.00000 0.00026 0.00027 -3.13843 D108 0.00214 -0.00000 0.00000 -0.00056 -0.00056 0.00158 D109 -3.14002 -0.00004 0.00000 -0.00165 -0.00166 3.14151 D110 0.00173 -0.00002 0.00000 -0.00116 -0.00116 0.00057 D111 0.00590 -0.00015 0.00000 -0.00672 -0.00671 -0.00081 D112 -3.13554 -0.00014 0.00000 -0.00622 -0.00622 3.14143 D113 3.14136 0.00003 0.00000 0.00106 0.00106 -3.14076 D114 -0.00147 0.00004 0.00000 0.00173 0.00174 0.00026 D115 -0.00039 0.00002 0.00000 0.00057 0.00057 0.00018 D116 3.13997 0.00003 0.00000 0.00124 0.00124 3.14121 D117 -0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00004 D118 -3.14062 -0.00001 0.00000 -0.00050 -0.00050 -3.14112 D119 -3.14039 -0.00002 0.00000 -0.00067 -0.00067 -3.14106 D120 0.00222 -0.00003 0.00000 -0.00119 -0.00118 0.00104 D121 3.13997 -0.00002 0.00000 -0.00081 -0.00081 3.13916 D122 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00031 -0.00031 -0.00293 D124 3.13971 0.00001 0.00000 0.00050 0.00050 3.14022 Item Value Threshold Converged? Maximum Force 0.004656 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.199973 0.001800 NO RMS Displacement 0.052427 0.001200 NO Predicted change in Energy=-4.002826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964983 7.995885 6.725999 2 9 0 -1.970669 10.857639 2.753727 3 9 0 2.410657 9.281766 -0.058549 4 8 0 1.082661 8.414851 4.482982 5 7 0 1.094992 11.255672 5.083936 6 7 0 2.088509 11.073887 5.996341 7 7 0 2.645256 12.717216 4.554883 8 7 0 -0.487799 7.367570 6.500428 9 7 0 3.766201 4.138084 11.963799 10 6 0 2.992524 11.969041 5.638962 11 6 0 1.451387 12.243442 4.235936 12 6 0 -0.112332 10.444412 5.116957 13 6 0 -0.055809 9.197386 4.176435 14 6 0 -1.362217 8.342880 4.384656 15 6 0 -1.414141 7.121962 3.444060 16 6 0 -1.469220 7.885730 5.819841 17 6 0 -2.169974 7.287104 8.083179 18 6 0 -0.856649 7.025311 7.789957 19 6 0 2.985253 4.627138 11.264736 20 6 0 0.134660 6.419043 8.695466 21 6 0 -0.078632 6.375568 10.083318 22 6 0 0.849468 5.788120 10.928246 23 6 0 2.025281 5.233303 10.397657 24 6 0 2.254550 5.279049 9.014496 25 6 0 1.317529 5.867043 8.177843 26 6 0 0.081817 9.642025 2.714502 27 6 0 1.195305 9.258130 1.959579 28 6 0 1.316642 9.673293 0.644143 29 6 0 0.372714 10.469123 0.016958 30 6 0 -0.740862 10.860760 0.754123 31 6 0 -0.860547 10.444893 2.069330 32 1 0 3.921783 12.089344 6.175350 33 1 0 0.822329 12.580365 3.426995 34 1 0 0.907982 7.965518 5.329415 35 1 0 -2.219378 8.982791 4.171106 36 1 0 -2.712426 7.090229 8.993947 37 1 0 -0.969211 6.817256 10.512777 38 1 0 0.674328 5.763553 11.996489 39 1 0 3.160942 4.852972 8.602584 40 1 0 1.495171 5.895611 7.111199 41 1 0 1.957443 8.637158 2.407233 42 1 0 0.504629 10.772771 -1.013466 43 1 0 -1.513448 11.482301 0.319870 44 1 0 -0.962471 11.074325 4.859334 45 1 0 -0.230687 10.115632 6.147707 46 1 0 -0.551766 6.473053 3.602675 47 1 0 -2.321018 6.544486 3.633030 48 1 0 -1.425135 7.438317 2.399790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.995722 0.000000 3 F 8.751062 5.439512 0.000000 4 O 4.646512 4.275553 4.810470 0.000000 5 N 5.459484 3.871250 5.663252 2.903714 0.000000 6 N 5.961902 5.199830 6.322750 3.220630 1.361104 7 N 7.647188 5.292348 5.756831 4.577904 2.195296 8 N 2.565561 5.330783 7.421952 2.762830 4.430464 9 N 9.360876 12.762818 13.146551 9.025229 10.253191 10 C 7.242893 5.847485 6.326266 4.197157 2.101804 11 C 6.614112 3.978424 5.304180 3.854231 1.349745 12 C 4.089244 3.034637 5.873932 2.439067 1.454945 13 C 4.050576 2.906411 4.901599 1.415077 2.526745 14 C 2.858522 3.058456 5.904080 2.447913 3.874432 15 C 3.733628 3.839474 5.618016 2.997489 5.106123 16 C 1.752302 4.299390 7.180378 2.929037 4.298051 17 C 1.725209 6.418060 9.552413 4.981252 5.950209 18 C 2.553251 6.425837 8.795790 4.077723 5.387708 19 C 8.206942 11.654080 12.256121 7.997426 9.258123 20 C 3.996626 7.709592 9.487261 4.756783 6.112149 21 C 4.714662 8.797253 10.839742 6.072153 7.084252 22 C 6.089593 10.023770 11.634112 6.963874 8.006895 23 C 6.783484 10.297108 11.219216 6.781900 8.085171 24 C 6.313632 9.389908 9.917977 5.633934 7.246648 25 C 4.997972 8.070893 8.982951 4.494273 6.217644 26 C 5.299516 2.385782 3.639106 2.373850 3.040492 27 C 6.451357 3.634899 2.355946 2.662962 3.709696 28 C 7.624630 4.081597 1.357917 4.046617 4.718560 29 C 7.891031 3.623851 2.359815 4.966833 5.178283 30 C 6.986954 2.347521 3.617421 4.817894 4.719491 31 C 5.666644 1.367892 4.072040 3.704435 3.683658 32 H 8.030389 6.924275 7.001963 4.942329 3.142760 33 H 6.800339 3.349912 5.054954 4.305158 2.138834 34 H 4.117186 4.825470 5.746364 0.974095 3.304594 35 H 2.838554 2.363445 6.278263 3.365008 4.121200 36 H 2.455114 7.326931 10.629981 6.042029 6.865532 37 H 4.439815 8.805139 11.368829 6.566653 7.309774 38 H 6.782769 10.879998 12.677405 7.978026 8.838762 39 H 7.136276 9.828458 9.756658 5.829011 7.592339 40 H 4.944947 7.457971 7.981820 3.663914 5.744579 41 H 6.579760 4.525556 2.588630 2.263492 3.842547 42 H 8.924608 4.508442 2.601520 6.008731 6.144919 43 H 7.436433 2.554000 4.514881 5.786236 5.436142 44 H 4.119622 2.344567 6.227105 3.375945 2.077615 45 H 3.507723 3.885512 6.796296 2.718243 2.046637 46 H 4.230578 4.685999 5.483555 2.686423 5.270615 47 H 3.476738 4.415791 6.596152 3.975640 5.997459 48 H 4.625808 3.480609 4.914777 3.403284 5.303571 6 7 8 9 10 6 N 0.000000 7 N 2.255725 0.000000 8 N 4.541833 6.497683 0.000000 9 N 9.302181 11.390788 7.640322 0.000000 10 C 1.321463 1.362200 5.833379 10.095842 0.000000 11 C 2.207444 1.323446 5.715111 11.435693 2.102114 12 C 2.452194 3.617438 3.394396 10.084247 3.498159 13 C 3.381037 4.452884 2.989278 10.042277 4.371887 14 C 4.686517 5.934950 2.488439 10.070967 5.803973 15 C 5.865186 7.001392 3.203095 10.407950 6.908724 16 C 4.780474 6.470880 1.301873 8.899589 6.050893 17 C 6.068715 8.069784 2.311123 7.759749 7.385534 18 C 5.318081 7.424743 1.384224 6.864968 6.624453 19 C 8.373811 10.516039 6.501591 1.156608 9.249483 20 C 5.724541 7.944463 2.470901 5.391926 6.950689 21 C 6.593488 8.843057 3.740132 4.829626 7.776326 22 C 7.334729 9.584205 4.887589 3.507466 8.412670 23 C 7.313549 9.514795 5.104807 2.585171 8.303668 24 C 6.535823 8.681424 4.266491 3.505035 7.529597 25 C 5.697770 7.862160 2.885222 4.828950 6.818057 26 C 4.104571 4.406247 4.453183 11.376183 4.737054 27 C 4.515554 4.561056 5.198688 11.528607 4.910895 28 C 5.586006 5.130747 6.547400 12.836413 5.746934 29 C 6.250017 5.550778 7.238474 13.940044 6.381229 30 C 5.960840 5.418302 6.729520 13.826237 6.247248 31 C 4.951159 4.861283 5.407725 12.612817 5.469136 32 H 2.103352 2.156307 6.468789 9.836304 1.079679 33 H 3.236390 2.148003 6.191579 12.361857 3.158522 34 H 3.391223 5.118266 1.917555 8.175190 4.524305 35 H 5.124651 6.144743 3.321603 10.955565 6.183543 36 H 6.921282 8.948353 3.353136 7.714129 8.222237 37 H 6.918581 9.130740 4.078425 5.630946 8.123442 38 H 8.136420 10.373788 5.842097 3.493264 9.181517 39 H 6.829525 8.859806 4.904649 3.489293 7.710374 40 H 5.330056 7.375075 2.543988 5.638635 6.426204 41 H 4.340106 4.661797 4.934096 10.716400 4.755723 42 H 7.192826 6.274525 8.308966 14.935405 7.202464 43 H 6.735221 6.062603 7.495483 14.744263 6.988092 44 H 3.255958 3.975861 4.081487 10.997509 4.129203 45 H 2.513928 4.192418 2.782510 9.248412 3.752737 46 H 5.819653 7.079351 3.033352 9.695634 6.849404 47 H 6.748677 7.975981 3.501447 10.594655 7.853871 48 H 6.204694 7.005660 4.206998 11.371533 7.108825 11 12 13 14 15 11 C 0.000000 12 C 2.541245 0.000000 13 C 3.399065 1.562962 0.000000 14 C 4.811744 2.552433 1.574877 0.000000 15 C 5.921814 3.941061 2.586276 1.542095 0.000000 16 C 5.479814 2.980276 2.533565 1.510031 2.496139 17 C 7.244365 4.795931 4.835444 3.930166 4.703189 18 C 6.722127 4.403316 4.291478 3.686144 4.382574 19 C 10.476873 9.012819 8.965446 8.946660 9.313527 20 C 7.452839 5.391691 5.308211 4.952259 5.519977 21 C 8.424060 6.420387 6.546330 6.163818 6.813255 22 C 9.317753 7.508476 7.617714 7.364572 7.931968 23 C 9.350840 7.720806 7.664756 7.569728 7.984307 24 C 8.484250 6.890133 6.640629 6.625971 6.919927 25 C 7.497667 5.689098 5.384097 5.262990 5.607632 26 C 3.310265 2.540336 1.534240 2.561724 3.020076 27 C 3.762907 3.617487 2.546258 3.641373 3.684576 28 C 4.418688 4.758430 3.819319 4.789335 4.669689 29 C 4.702289 5.123073 4.370607 5.158264 5.112863 30 C 4.340598 4.427496 3.866308 4.461679 4.654855 31 C 3.643350 3.138129 2.577551 3.167154 3.638436 32 H 3.144508 4.483311 5.308514 6.720360 7.785044 33 H 1.078710 2.879558 3.574540 4.862678 5.898835 34 H 4.448778 2.689070 1.943129 2.487725 3.107797 35 H 4.910251 2.733241 2.174191 1.090786 2.153993 36 H 8.156692 5.748225 5.891192 4.963644 5.699807 37 H 8.643005 6.557849 6.829974 6.327389 7.089258 38 H 10.139969 8.358064 8.571904 8.290986 8.907919 39 H 8.752672 7.357183 6.986574 7.101363 7.258794 40 H 6.968789 5.220408 4.681890 4.646271 4.839003 41 H 4.074989 3.859111 2.738086 3.875170 3.839063 42 H 5.533123 6.170134 5.452615 6.207190 6.072859 43 H 4.970428 5.104153 4.713666 5.138221 5.364977 44 H 2.753574 1.088988 2.193465 2.801055 4.222343 45 H 3.318406 1.088370 2.181667 2.744332 4.203847 46 H 6.140931 4.272920 2.827925 2.182791 1.090840 47 H 6.860950 4.721202 3.530487 2.172202 1.091611 48 H 5.893644 4.259466 2.850586 2.182174 1.091192 16 17 18 19 20 16 C 0.000000 17 C 2.443790 0.000000 18 C 2.235379 1.370890 0.000000 19 C 7.752911 6.616199 5.708374 0.000000 20 C 3.604555 2.537669 1.473161 4.235322 0.000000 21 C 4.731972 3.034001 2.507386 3.720235 1.404819 22 C 5.989331 4.411167 3.780257 2.454115 2.427823 23 C 6.340607 5.212971 4.279826 1.428569 2.806756 24 C 5.555814 4.947328 3.772067 2.454077 2.428024 25 C 4.171478 3.766724 2.493810 3.721234 1.404214 26 C 3.890170 6.280041 5.786894 10.328869 6.794287 27 C 4.887207 7.260063 6.571856 10.546845 7.386308 28 C 6.143636 8.555095 7.924497 11.876234 8.764190 29 C 6.613630 9.036285 8.590151 12.940891 9.579996 30 C 5.919697 8.278191 8.014177 12.775562 9.141134 31 C 4.581063 6.917558 6.664767 11.540881 7.816878 32 H 6.845412 7.988167 7.147363 9.080939 7.269497 33 H 5.745999 7.658494 7.260373 11.373752 8.135819 34 H 2.428574 4.185365 3.170517 7.119542 3.784166 35 H 2.117690 4.264049 4.334148 9.817305 5.708251 36 H 3.500476 1.078198 2.213078 6.609602 2.940320 37 H 4.838935 2.750552 2.733077 4.582559 2.163267 38 H 6.873820 5.072007 4.650897 2.677177 3.408469 39 H 6.195134 5.883320 4.639015 2.677484 3.408752 40 H 3.796813 4.039095 2.695921 4.591431 2.152876 41 H 4.894135 7.146648 6.284176 9.777117 6.912629 42 H 7.676274 10.102095 9.664201 13.952654 10.646839 43 H 6.571679 8.848710 8.723436 13.675586 9.924890 44 H 3.368458 5.118035 4.999426 9.908578 6.131171 45 H 2.571755 3.937951 3.555123 8.163935 4.504367 46 H 2.784457 4.832825 4.234533 8.638581 5.139127 47 H 2.703079 4.514213 4.433464 9.490820 5.627997 48 H 3.449474 5.733983 5.435774 10.292789 6.565624 21 22 23 24 25 21 C 0.000000 22 C 1.385774 0.000000 23 C 2.414545 1.404238 0.000000 24 C 2.790784 2.428137 1.402779 0.000000 25 C 2.416340 2.791063 2.414563 1.386988 0.000000 26 C 8.061943 9.105354 9.068889 7.965316 6.754669 27 C 8.713622 9.622763 9.385587 8.168656 7.083869 28 C 10.095534 11.003436 10.739959 9.500099 8.440626 29 C 10.876236 11.882563 11.743241 10.556225 9.416573 30 C 10.372530 11.479270 11.502938 10.409696 9.180730 31 C 9.021906 10.153329 10.239614 9.199191 7.938177 32 H 7.995171 8.469626 8.272236 7.564426 7.036273 33 H 9.144280 10.119491 10.198849 9.304872 8.239203 34 H 5.108908 6.007612 5.865188 4.755018 3.561582 35 H 6.806956 8.079770 8.416990 7.562551 6.186399 36 H 2.938424 4.257240 5.278678 5.286932 4.289842 37 H 1.082892 2.130570 3.389564 3.873444 3.403528 38 H 2.145165 1.082783 2.159283 3.409417 3.873819 39 H 3.873721 3.409710 2.157930 1.082940 2.146374 40 H 3.397162 3.872769 3.394182 2.139941 1.081712 41 H 8.257280 9.052751 8.685488 7.417621 6.432959 42 H 11.950490 12.944890 12.775438 11.567335 10.450221 43 H 11.111360 12.269667 12.374747 11.325841 10.064456 44 H 7.081631 8.249775 8.585873 7.823032 6.582300 45 H 5.431412 6.538169 6.854823 6.147148 4.956706 46 H 6.498623 7.489766 7.372241 6.211994 4.979324 47 H 6.831035 7.990260 8.146759 7.176165 5.861166 48 H 7.872681 8.979506 8.985173 7.871268 6.586121 26 27 28 29 30 26 C 0.000000 27 C 1.398978 0.000000 28 C 2.410842 1.384722 0.000000 29 C 2.836452 2.432476 1.384812 0.000000 30 C 2.450552 2.787525 2.378129 1.391706 0.000000 31 C 1.396028 2.376337 2.714162 2.394526 1.384573 32 H 5.719455 5.763869 6.574063 7.290185 7.255300 33 H 3.112851 3.650982 4.054587 4.035821 3.541872 34 H 3.214186 3.620662 5.003526 5.897181 5.659895 35 H 2.802103 4.077587 5.041795 5.117135 4.169958 36 H 7.331500 8.333816 9.624180 10.075781 9.273547 37 H 8.360447 9.154245 10.524829 11.193709 10.565672 38 H 10.077147 10.640631 12.023909 12.874103 12.424777 39 H 8.190577 8.209669 9.485449 10.631480 10.626192 40 H 5.946775 6.159192 7.491700 8.514998 8.370483 41 H 2.149917 1.080210 2.143056 3.403069 3.867562 42 H 3.918559 3.407370 2.148461 1.082302 2.164107 43 H 3.415516 3.869486 3.374473 2.162381 1.082486 44 H 2.782503 4.045138 4.992503 5.059407 4.116732 45 H 3.479778 4.506570 5.734030 6.170505 5.468660 46 H 3.351516 3.675414 4.741877 5.447991 5.234690 47 H 4.026420 4.746454 5.652916 5.977872 5.423581 48 H 2.688173 3.220591 3.949020 4.253932 3.858700 31 32 33 34 35 31 C 0.000000 32 H 6.514161 0.000000 33 H 3.039007 4.171470 0.000000 34 H 4.461294 5.177311 4.992329 0.000000 35 H 2.898555 7.168090 4.769509 3.486675 0.000000 36 H 7.914136 8.772022 8.580620 5.225158 5.204295 37 H 9.190395 8.398215 9.307596 5.631129 6.816836 38 H 11.082385 9.189518 10.951121 7.025178 8.942799 39 H 9.493439 7.670426 9.590018 5.047516 8.101929 40 H 7.187894 6.717632 7.662376 2.793575 5.654441 41 H 3.364989 5.474936 4.228153 3.176730 4.547146 42 H 3.387454 8.067799 4.804792 6.948057 6.124053 43 H 2.136142 8.012295 4.039285 6.582296 4.645202 44 H 2.861939 5.159273 2.739573 3.658449 2.535347 45 H 4.139842 4.597750 3.819165 2.566936 3.024098 46 H 4.268724 7.627189 6.262448 2.709233 3.066403 47 H 4.448743 8.728196 6.808445 3.914523 2.499038 48 H 3.076924 8.029721 5.704989 3.782072 2.480682 36 37 38 39 40 36 H 0.000000 37 H 2.328123 0.000000 38 H 4.716506 2.452124 0.000000 39 H 6.297217 4.956351 4.304764 0.000000 40 H 4.761903 4.300389 4.955530 2.467006 0.000000 41 H 8.221038 8.807792 10.092463 7.358726 5.464162 42 H 11.138172 12.274877 13.942023 11.600365 9.527752 43 H 9.796298 11.222932 13.184607 11.593157 9.294355 44 H 6.002532 7.077012 9.045573 8.349832 6.158732 45 H 4.838716 5.520738 7.346285 6.724966 4.659987 46 H 5.840820 6.931252 8.512509 6.434902 4.102821 47 H 5.402820 7.016602 8.917926 7.590098 5.204037 48 H 6.727644 8.149487 9.965400 8.135771 5.753738 41 42 43 44 45 41 H 0.000000 42 H 4.286338 0.000000 43 H 4.949647 2.520685 0.000000 44 H 4.525315 6.060784 4.590942 0.000000 45 H 4.578748 7.228756 6.121841 1.764796 0.000000 46 H 3.522578 6.396272 6.065822 4.787439 4.455183 47 H 4.918037 6.888585 6.000935 4.885582 4.842124 48 H 3.588747 5.147124 4.548370 4.414065 4.758319 46 47 48 46 H 0.000000 47 H 1.770954 0.000000 48 H 1.772410 1.767038 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): 0.2260338 0.0712402 0.0651829 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9496421843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= 0.036509 -0.015271 0.019317 Rot= 1.000000 0.000595 0.000412 -0.000664 Ang= 0.11 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2874 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3616 1041. Error on total polarization charges = 0.02049 SCF Done: E(RB3LYP) = -1795.82463274 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.000913057 -0.000414985 -0.000399259 2 9 -0.000010019 -0.000439781 -0.000030006 3 9 0.001396708 -0.000519670 -0.000799635 4 8 0.002717172 0.002106271 -0.002809545 5 7 0.002710921 0.001127741 0.000746863 6 7 -0.000280600 -0.001333124 0.001449219 7 7 0.000979224 0.001584919 -0.000629540 8 7 -0.000723902 -0.000923597 0.000963588 9 7 0.000002574 -0.000212618 0.000270851 10 6 -0.002494525 -0.000349321 -0.001704908 11 6 -0.000348688 -0.000803233 0.000724911 12 6 -0.000441669 -0.000364388 -0.000574688 13 6 -0.000686933 0.000385900 -0.000052879 14 6 0.000560326 0.000026874 -0.000474979 15 6 -0.000264211 -0.000047568 -0.000124384 16 6 -0.002450618 0.001107416 0.000165938 17 6 0.000327579 0.000052915 -0.000256168 18 6 0.000242026 -0.000275698 0.000813590 19 6 0.000216712 0.000314152 -0.000402138 20 6 0.000063312 -0.000047571 -0.000082199 21 6 -0.000091998 0.000023327 -0.000175166 22 6 0.000289046 -0.000152119 0.000059177 23 6 -0.000361458 -0.000024491 0.000189383 24 6 0.000273975 -0.000177825 0.000149529 25 6 -0.000313908 0.000266204 0.000099093 26 6 -0.000109061 -0.000424077 0.000330798 27 6 0.000119955 -0.000173042 0.000044978 28 6 -0.002039904 0.000767645 0.001326356 29 6 0.000682090 -0.000246479 -0.000437054 30 6 -0.000175679 -0.000019330 0.000234250 31 6 -0.000436067 -0.000115885 0.000125320 32 1 -0.000203685 -0.000071442 -0.000096112 33 1 0.000437454 0.000344440 0.000091343 34 1 -0.000634294 -0.001238141 0.001608444 35 1 -0.000122796 0.000115742 -0.000137663 36 1 -0.000007903 0.000057997 -0.000094513 37 1 0.000027178 -0.000053480 -0.000032087 38 1 0.000008164 -0.000002293 -0.000083744 39 1 -0.000086837 0.000030636 0.000041110 40 1 0.000071776 -0.000107644 0.000048016 41 1 0.000093360 -0.000076665 0.000055631 42 1 -0.000136732 0.000047580 0.000056228 43 1 0.000041565 -0.000005566 -0.000047687 44 1 0.000194418 0.000261833 -0.000007276 45 1 0.000206484 0.000045530 -0.000193021 46 1 -0.000053023 -0.000030504 -0.000017579 47 1 -0.000072652 -0.000061667 -0.000001492 48 1 -0.000027915 0.000045080 0.000069107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809545 RMS 0.000736553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322858 RMS 0.000538620 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= -2.26D-04 DEPred=-4.00D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7602D-01 Trust test= 5.65D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00230 0.00253 0.00376 0.00648 Eigenvalues --- 0.00980 0.01106 0.01180 0.01293 0.01404 Eigenvalues --- 0.01591 0.01633 0.01691 0.01709 0.01761 Eigenvalues --- 0.01948 0.02047 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02186 Eigenvalues --- 0.02188 0.02195 0.02198 0.02215 0.02233 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02421 0.02476 0.02514 0.03990 0.04237 Eigenvalues --- 0.04624 0.05046 0.05345 0.05451 0.05578 Eigenvalues --- 0.05856 0.06481 0.07143 0.09670 0.12860 Eigenvalues --- 0.15371 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16466 Eigenvalues --- 0.17313 0.17714 0.18429 0.21986 0.22091 Eigenvalues --- 0.22360 0.22842 0.23371 0.23552 0.23681 Eigenvalues --- 0.23858 0.24489 0.24566 0.24753 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25364 0.26568 0.28296 0.28443 Eigenvalues --- 0.29473 0.30510 0.32035 0.33305 0.34572 Eigenvalues --- 0.34672 0.34699 0.34754 0.34785 0.34947 Eigenvalues --- 0.35359 0.35587 0.35645 0.35650 0.35675 Eigenvalues --- 0.35727 0.35775 0.35951 0.36096 0.36169 Eigenvalues --- 0.36260 0.37215 0.40908 0.41453 0.42171 Eigenvalues --- 0.42699 0.42763 0.43224 0.45152 0.45170 Eigenvalues --- 0.46265 0.46382 0.46432 0.46721 0.46947 Eigenvalues --- 0.47901 0.47938 0.48239 0.48781 0.50453 Eigenvalues --- 0.50997 0.51783 0.53133 0.53629 0.58341 Eigenvalues --- 0.61537 0.64232 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.72338192D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.83059 0.16941 Iteration 1 RMS(Cart)= 0.05616249 RMS(Int)= 0.00074319 Iteration 2 RMS(Cart)= 0.00126691 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31137 -0.00095 0.00031 -0.00330 -0.00298 3.30839 R2 3.26017 0.00009 0.00051 -0.00196 -0.00145 3.25872 R3 2.58494 -0.00014 0.00034 -0.00151 -0.00118 2.58377 R4 2.56609 0.00169 -0.00142 0.00774 0.00632 2.57241 R5 2.67411 0.00094 -0.00103 0.00552 0.00449 2.67860 R6 1.84077 0.00208 -0.00047 0.00456 0.00409 1.84487 R7 2.57211 -0.00099 -0.00056 0.00093 0.00037 2.57248 R8 2.55065 0.00005 0.00106 -0.00409 -0.00302 2.54762 R9 2.74945 0.00093 -0.00108 0.00595 0.00487 2.75432 R10 2.49720 -0.00001 -0.00004 0.00011 0.00007 2.49727 R11 2.57418 -0.00008 -0.00011 0.00032 0.00020 2.57439 R12 2.50095 -0.00051 -0.00129 0.00455 0.00326 2.50421 R13 2.46018 0.00117 -0.00019 0.00204 0.00185 2.46203 R14 2.61580 0.00030 -0.00016 0.00107 0.00092 2.61672 R15 2.18567 0.00026 -0.00025 0.00114 0.00088 2.18655 R16 2.04030 -0.00023 -0.00016 0.00018 0.00003 2.04032 R17 2.03847 -0.00022 0.00008 -0.00074 -0.00066 2.03781 R18 2.95357 0.00021 0.00002 0.00048 0.00050 2.95407 R19 2.05789 0.00000 0.00037 -0.00146 -0.00109 2.05680 R20 2.05672 -0.00022 0.00018 -0.00112 -0.00095 2.05577 R21 2.97609 0.00166 0.00054 0.00236 0.00290 2.97899 R22 2.89929 -0.00122 -0.00048 -0.00100 -0.00147 2.89782 R23 2.91414 0.00013 0.00003 0.00022 0.00025 2.91438 R24 2.85354 0.00149 0.00011 0.00282 0.00294 2.85648 R25 2.06129 0.00019 0.00030 -0.00079 -0.00050 2.06079 R26 2.06139 -0.00003 -0.00009 0.00032 0.00023 2.06162 R27 2.06285 0.00009 0.00018 -0.00051 -0.00033 2.06251 R28 2.06205 -0.00005 -0.00001 -0.00008 -0.00009 2.06197 R29 2.59061 -0.00039 -0.00004 -0.00042 -0.00047 2.59013 R30 2.03750 -0.00009 -0.00008 0.00013 0.00006 2.03756 R31 2.78387 0.00017 0.00012 -0.00013 -0.00001 2.78386 R32 2.69960 0.00002 0.00048 -0.00186 -0.00138 2.69823 R33 2.65472 -0.00006 -0.00039 0.00145 0.00106 2.65578 R34 2.65358 -0.00011 -0.00047 0.00169 0.00122 2.65480 R35 2.61873 0.00021 0.00011 -0.00015 -0.00004 2.61869 R36 2.04637 -0.00006 0.00013 -0.00063 -0.00050 2.04587 R37 2.65362 -0.00024 -0.00040 0.00119 0.00079 2.65442 R38 2.04616 -0.00008 0.00003 -0.00029 -0.00026 2.04591 R39 2.65087 -0.00012 -0.00033 0.00112 0.00079 2.65166 R40 2.62103 0.00025 0.00015 -0.00021 -0.00006 2.62096 R41 2.04646 -0.00010 -0.00000 -0.00019 -0.00019 2.04627 R42 2.04414 -0.00004 0.00003 -0.00021 -0.00017 2.04397 R43 2.64368 -0.00032 -0.00015 0.00009 -0.00006 2.64362 R44 2.63811 -0.00019 -0.00008 0.00003 -0.00005 2.63806 R45 2.61675 -0.00033 0.00011 -0.00093 -0.00082 2.61592 R46 2.04130 0.00013 0.00008 -0.00007 0.00001 2.04131 R47 2.61692 -0.00020 0.00015 -0.00085 -0.00071 2.61621 R48 2.62994 0.00033 0.00014 -0.00003 0.00011 2.63005 R49 2.04525 -0.00006 -0.00002 -0.00003 -0.00005 2.04520 R50 2.61646 0.00000 -0.00002 0.00012 0.00010 2.61656 R51 2.04560 -0.00001 0.00005 -0.00024 -0.00018 2.04542 A1 1.55842 0.00061 -0.00011 0.00193 0.00182 1.56025 A2 1.87450 -0.00019 0.00147 -0.00661 -0.00514 1.86936 A3 1.90303 0.00093 0.00051 0.00046 0.00097 1.90400 A4 2.11300 -0.00064 -0.00137 0.00369 0.00232 2.11531 A5 2.26714 -0.00029 0.00086 -0.00413 -0.00328 2.26387 A6 1.80040 -0.00179 -0.00156 0.00090 -0.00066 1.79974 A7 1.79789 -0.00165 -0.00107 -0.00052 -0.00159 1.79630 A8 1.96551 0.00082 0.00061 0.00022 0.00084 1.96635 A9 1.99641 0.00208 0.00182 -0.00094 0.00088 1.99729 A10 2.12930 -0.00109 -0.00093 0.00034 -0.00060 2.12870 A11 2.15746 -0.00099 -0.00089 0.00059 -0.00031 2.15716 A12 1.92705 0.00042 0.00030 0.00009 0.00039 1.92744 A13 2.14807 0.00031 0.00025 0.00062 0.00087 2.14894 A14 2.20803 -0.00073 -0.00054 -0.00076 -0.00131 2.20673 A15 1.98364 0.00102 0.00049 0.00129 0.00178 1.98542 A16 1.89643 -0.00040 0.00084 -0.00274 -0.00191 1.89452 A17 1.85477 -0.00052 -0.00130 0.00071 -0.00059 1.85418 A18 1.92558 0.00010 -0.00027 0.00424 0.00397 1.92955 A19 1.91008 -0.00044 -0.00039 -0.00179 -0.00218 1.90790 A20 1.89008 0.00019 0.00061 -0.00203 -0.00142 1.88866 A21 1.91766 -0.00082 0.00043 -0.00292 -0.00248 1.91518 A22 1.91632 0.00193 0.00150 0.00616 0.00767 1.92400 A23 1.86974 -0.00073 -0.00146 -0.00009 -0.00154 1.86821 A24 1.90006 -0.00015 0.00057 -0.00098 -0.00041 1.89965 A25 1.92347 0.00127 -0.00008 0.00238 0.00229 1.92576 A26 1.93654 -0.00149 -0.00097 -0.00452 -0.00549 1.93105 A27 1.95721 -0.00045 -0.00015 0.00257 0.00238 1.95959 A28 1.92699 0.00232 0.00162 0.00823 0.00984 1.93682 A29 1.88354 -0.00075 -0.00077 -0.00402 -0.00477 1.87877 A30 1.91520 -0.00094 -0.00015 0.00125 0.00105 1.91626 A31 1.89504 0.00040 -0.00010 -0.00417 -0.00427 1.89077 A32 1.88388 -0.00062 -0.00052 -0.00447 -0.00498 1.87890 A33 1.93442 0.00009 -0.00053 0.00258 0.00205 1.93647 A34 1.91901 0.00003 0.00071 -0.00273 -0.00202 1.91699 A35 1.93320 -0.00011 -0.00015 0.00010 -0.00006 1.93314 A36 1.89326 -0.00005 0.00015 -0.00073 -0.00057 1.89269 A37 1.89608 0.00002 -0.00035 0.00157 0.00122 1.89731 A38 1.88669 0.00001 0.00018 -0.00085 -0.00066 1.88603 A39 1.98032 -0.00095 -0.00029 -0.00128 -0.00160 1.97872 A40 2.13288 -0.00039 -0.00065 0.00129 0.00059 2.13347 A41 2.16994 0.00134 0.00092 -0.00015 0.00073 2.17067 A42 1.93014 0.00022 0.00015 -0.00026 -0.00012 1.93002 A43 2.10330 -0.00018 0.00026 -0.00150 -0.00124 2.10206 A44 2.24951 -0.00004 -0.00042 0.00176 0.00134 2.25085 A45 1.99031 -0.00070 -0.00036 -0.00058 -0.00095 1.98936 A46 2.08871 0.00054 0.00010 0.00112 0.00122 2.08993 A47 2.20405 0.00016 0.00025 -0.00053 -0.00027 2.20379 A48 2.11509 -0.00011 0.00029 -0.00143 -0.00114 2.11395 A49 2.09675 0.00030 0.00006 0.00057 0.00063 2.09738 A50 2.07134 -0.00019 -0.00036 0.00087 0.00051 2.07185 A51 2.11039 0.00010 0.00018 -0.00040 -0.00023 2.11016 A52 2.09906 -0.00006 -0.00038 0.00132 0.00094 2.10000 A53 2.07361 -0.00004 0.00019 -0.00088 -0.00069 2.07293 A54 2.09197 0.00004 0.00042 -0.00157 -0.00115 2.09082 A55 2.09765 -0.00002 0.00042 -0.00172 -0.00130 2.09635 A56 2.09353 -0.00002 -0.00084 0.00330 0.00245 2.09598 A57 2.09553 0.00013 0.00030 -0.00082 -0.00052 2.09501 A58 2.09726 -0.00007 0.00054 -0.00230 -0.00176 2.09550 A59 2.09040 -0.00006 -0.00084 0.00312 0.00228 2.09267 A60 2.09230 0.00001 0.00062 -0.00241 -0.00179 2.09052 A61 2.09325 -0.00001 -0.00080 0.00313 0.00232 2.09557 A62 2.09763 -0.00000 0.00018 -0.00072 -0.00054 2.09709 A63 2.10992 0.00010 -0.00003 0.00042 0.00039 2.11030 A64 2.08454 0.00007 -0.00045 0.00213 0.00168 2.08622 A65 2.08870 -0.00017 0.00048 -0.00255 -0.00208 2.08663 A66 2.10141 -0.00023 -0.00049 0.00135 0.00084 2.10225 A67 2.14896 -0.00015 0.00002 -0.00043 -0.00043 2.14853 A68 2.03276 0.00038 0.00046 -0.00081 -0.00036 2.03240 A69 2.09450 -0.00027 -0.00001 -0.00090 -0.00091 2.09359 A70 2.08942 0.00013 -0.00034 0.00182 0.00148 2.09090 A71 2.09926 0.00014 0.00035 -0.00092 -0.00056 2.09870 A72 2.06660 -0.00028 0.00044 -0.00251 -0.00206 2.06453 A73 2.07201 -0.00005 -0.00001 -0.00009 -0.00010 2.07191 A74 2.14458 0.00033 -0.00043 0.00260 0.00217 2.14675 A75 2.05695 -0.00018 0.00037 -0.00190 -0.00154 2.05542 A76 2.10522 0.00024 -0.00069 0.00356 0.00287 2.10809 A77 2.12101 -0.00005 0.00032 -0.00166 -0.00134 2.11967 A78 2.08035 -0.00005 -0.00005 0.00019 0.00014 2.08049 A79 2.11785 -0.00004 0.00043 -0.00195 -0.00153 2.11632 A80 2.08499 0.00009 -0.00038 0.00176 0.00139 2.08637 A81 2.08304 -0.00014 0.00022 -0.00129 -0.00108 2.08196 A82 2.04293 0.00034 0.00011 0.00048 0.00058 2.04351 A83 2.15722 -0.00020 -0.00034 0.00083 0.00049 2.15771 A84 3.14514 -0.00037 -0.00090 -0.01103 -0.01193 3.13321 A85 3.13842 0.00028 0.00104 0.00706 0.00810 3.14652 D1 -0.00383 0.00015 0.00037 0.00708 0.00745 0.00361 D2 3.12767 -0.00020 -0.00115 -0.00751 -0.00866 3.11901 D3 0.00892 -0.00010 -0.00017 -0.00480 -0.00498 0.00394 D4 -3.11125 -0.00005 0.00041 -0.00471 -0.00430 -3.11555 D5 1.27336 0.00020 -0.00844 0.04699 0.03855 1.31191 D6 -0.81590 -0.00030 -0.01036 0.04618 0.03582 -0.78007 D7 -2.92035 0.00083 -0.00916 0.04816 0.03900 -2.88135 D8 -0.00179 -0.00006 0.00002 -0.00238 -0.00235 -0.00415 D9 3.13483 0.00004 -0.00014 0.00230 0.00218 3.13701 D10 0.00234 -0.00002 -0.00034 0.00136 0.00102 0.00336 D11 -3.13070 0.00012 -0.00077 0.00675 0.00598 -3.12472 D12 -3.13370 -0.00013 -0.00015 -0.00390 -0.00404 -3.13774 D13 0.01645 0.00001 -0.00059 0.00150 0.00092 0.01737 D14 -1.65168 0.00037 -0.00072 0.01396 0.01323 -1.63844 D15 2.48053 -0.00017 -0.00134 0.00963 0.00829 2.48882 D16 0.45004 0.00007 -0.00179 0.01298 0.01119 0.46123 D17 1.48379 0.00049 -0.00092 0.01974 0.01882 1.50261 D18 -0.66719 -0.00005 -0.00154 0.01542 0.01388 -0.65331 D19 -2.69768 0.00019 -0.00199 0.01876 0.01677 -2.68090 D20 0.00071 0.00012 0.00030 0.00269 0.00300 0.00371 D21 3.13627 0.00001 0.00010 0.00008 0.00019 3.13646 D22 0.00064 -0.00014 -0.00050 -0.00193 -0.00242 -0.00178 D23 -3.13480 -0.00002 -0.00030 0.00073 0.00044 -3.13437 D24 -0.00178 0.00009 0.00048 0.00027 0.00075 -0.00102 D25 3.13090 -0.00004 0.00094 -0.00535 -0.00440 3.12650 D26 -0.00239 -0.00016 -0.00046 -0.00732 -0.00777 -0.01016 D27 -3.13364 0.00021 0.00112 0.00763 0.00874 -3.12490 D28 0.00962 0.00008 0.00032 0.00353 0.00385 0.01348 D29 3.13653 0.00006 -0.00005 0.00400 0.00395 3.14048 D30 0.96469 -0.00114 -0.01145 -0.00117 -0.01263 0.95206 D31 3.06383 0.00064 -0.00899 0.00400 -0.00499 3.05884 D32 -1.09173 -0.00051 -0.00988 -0.00073 -0.01061 -1.10234 D33 3.09964 -0.00085 -0.01021 -0.00063 -0.01083 3.08881 D34 -1.08440 0.00092 -0.00774 0.00454 -0.00320 -1.08760 D35 1.04323 -0.00022 -0.00863 -0.00019 -0.00882 1.03441 D36 -1.10556 -0.00082 -0.00986 -0.00165 -0.01152 -1.11708 D37 0.99358 0.00095 -0.00739 0.00351 -0.00388 0.98970 D38 3.12121 -0.00020 -0.00829 -0.00121 -0.00950 3.11171 D39 -1.08588 0.00023 0.00351 0.01876 0.02226 -1.06362 D40 1.05571 0.00038 0.00439 0.02812 0.03253 1.08824 D41 3.11091 0.00050 0.00422 0.02498 0.02920 3.14011 D42 3.09733 0.00016 0.00170 0.01920 0.02089 3.11822 D43 -1.04426 0.00031 0.00258 0.02856 0.03116 -1.01310 D44 1.01094 0.00042 0.00241 0.02542 0.02783 1.03877 D45 0.97765 -0.00037 0.00205 0.01975 0.02179 0.99944 D46 3.11925 -0.00023 0.00293 0.02912 0.03205 -3.13188 D47 -1.10874 -0.00011 0.00276 0.02597 0.02872 -1.08002 D48 -0.00139 0.00030 -0.00333 -0.04914 -0.05247 -0.05386 D49 -3.13152 0.00010 -0.00291 -0.06054 -0.06344 3.08822 D50 2.08436 -0.00041 -0.00373 -0.05137 -0.05510 2.02926 D51 -1.04577 -0.00062 -0.00331 -0.06276 -0.06607 -1.11184 D52 -2.09294 -0.00074 -0.00371 -0.05398 -0.05769 -2.15063 D53 1.06011 -0.00094 -0.00328 -0.06538 -0.06866 0.99145 D54 1.02709 0.00098 -0.00073 0.01320 0.01247 1.03956 D55 3.12018 0.00100 -0.00041 0.01217 0.01175 3.13193 D56 -1.07887 0.00096 0.00017 0.00943 0.00960 -1.06927 D57 -1.12117 -0.00101 -0.00259 -0.00005 -0.00264 -1.12380 D58 0.97192 -0.00099 -0.00228 -0.00108 -0.00336 0.96857 D59 3.05606 -0.00103 -0.00170 -0.00382 -0.00551 3.05056 D60 3.10673 0.00003 -0.00183 0.00706 0.00523 3.11196 D61 -1.08337 0.00005 -0.00152 0.00603 0.00451 -1.07886 D62 1.00077 0.00002 -0.00093 0.00329 0.00236 1.00313 D63 2.34863 -0.00003 -0.00471 0.01148 0.00676 2.35540 D64 -0.80417 -0.00044 -0.00641 -0.00474 -0.01117 -0.81533 D65 -1.76858 0.00034 -0.00389 0.02125 0.01737 -1.75121 D66 1.36180 -0.00007 -0.00559 0.00503 -0.00056 1.36124 D67 0.29365 -0.00006 -0.00439 0.01435 0.00996 0.30361 D68 -2.85915 -0.00047 -0.00609 -0.00187 -0.00796 -2.86712 D69 -0.01230 0.00004 -0.00004 0.00190 0.00186 -0.01044 D70 -3.13806 0.00006 0.00037 0.00138 0.00174 -3.13632 D71 3.10558 -0.00001 -0.00067 0.00174 0.00106 3.10665 D72 -0.02018 0.00000 -0.00027 0.00122 0.00095 -0.01923 D73 2.85081 0.00006 -0.00104 0.00743 0.00639 2.85719 D74 -0.29385 0.00006 -0.00119 0.00782 0.00663 -0.28722 D75 -0.30743 0.00004 -0.00147 0.00796 0.00649 -0.30094 D76 2.83110 0.00003 -0.00162 0.00835 0.00673 2.83783 D77 3.12657 0.00002 -0.00029 0.00179 0.00150 3.12807 D78 -0.03185 0.00002 -0.00100 0.00457 0.00357 -0.02829 D79 -0.01200 0.00003 -0.00015 0.00141 0.00126 -0.01074 D80 3.11276 0.00003 -0.00086 0.00419 0.00333 3.11609 D81 -3.12895 -0.00001 0.00040 -0.00202 -0.00162 -3.13057 D82 0.00507 -0.00003 0.00056 -0.00318 -0.00262 0.00245 D83 0.00966 -0.00002 0.00026 -0.00165 -0.00139 0.00827 D84 -3.13951 -0.00004 0.00041 -0.00280 -0.00239 3.14129 D85 0.00635 -0.00001 -0.00012 0.00018 0.00006 0.00642 D86 3.13870 -0.00001 -0.00033 0.00091 0.00058 3.13928 D87 -3.11865 -0.00001 0.00059 -0.00258 -0.00199 -3.12064 D88 0.01370 -0.00001 0.00038 -0.00185 -0.00147 0.01223 D89 3.14113 -0.00003 0.00017 -0.00154 -0.00138 3.13976 D90 0.00182 -0.00001 0.00028 -0.00157 -0.00129 0.00053 D91 0.00877 -0.00002 0.00037 -0.00224 -0.00188 0.00689 D92 -3.13054 -0.00001 0.00048 -0.00227 -0.00179 -3.13234 D93 3.13975 0.00003 -0.00006 0.00131 0.00125 3.14100 D94 0.00110 0.00003 -0.00037 0.00233 0.00196 0.00306 D95 -0.00413 0.00002 -0.00017 0.00134 0.00117 -0.00296 D96 3.14041 0.00001 -0.00048 0.00236 0.00188 -3.14090 D97 -0.00171 -0.00000 -0.00010 0.00028 0.00018 -0.00153 D98 -3.13571 0.00001 -0.00025 0.00142 0.00116 -3.13454 D99 3.13693 0.00000 0.00021 -0.00074 -0.00052 3.13641 D100 0.00293 0.00002 0.00006 0.00040 0.00046 0.00339 D101 -3.13225 -0.00004 0.00021 -0.00382 -0.00361 -3.13586 D102 0.01007 -0.00010 -0.00064 -0.00268 -0.00332 0.00674 D103 -0.00138 0.00015 -0.00019 0.00684 0.00665 0.00527 D104 3.14093 0.00008 -0.00104 0.00798 0.00694 -3.13531 D105 -0.00788 -0.00013 -0.00046 -0.00017 -0.00064 -0.00852 D106 3.13212 0.00008 -0.00032 0.00559 0.00526 3.13738 D107 -3.13843 -0.00033 -0.00004 -0.01117 -0.01121 3.13354 D108 0.00158 -0.00011 0.00009 -0.00541 -0.00531 -0.00374 D109 3.14151 -0.00006 0.00028 -0.00348 -0.00319 3.13832 D110 0.00057 -0.00008 0.00020 -0.00399 -0.00380 -0.00323 D111 -0.00081 0.00000 0.00114 -0.00462 -0.00349 -0.00429 D112 3.14143 -0.00002 0.00105 -0.00514 -0.00409 3.13734 D113 -3.14076 -0.00005 -0.00018 -0.00136 -0.00154 3.14088 D114 0.00026 0.00002 -0.00029 0.00158 0.00129 0.00155 D115 0.00018 -0.00003 -0.00010 -0.00084 -0.00094 -0.00076 D116 3.14121 0.00004 -0.00021 0.00210 0.00189 -3.14009 D117 -0.00004 0.00007 -0.00000 0.00244 0.00243 0.00240 D118 -3.14112 0.00010 0.00008 0.00346 0.00354 -3.13758 D119 -3.14106 -0.00000 0.00011 -0.00053 -0.00042 -3.14148 D120 0.00104 0.00004 0.00020 0.00049 0.00070 0.00174 D121 3.13916 0.00021 0.00014 0.00641 0.00654 -3.13748 D122 -0.00088 0.00000 0.00000 0.00077 0.00077 -0.00011 D123 -0.00293 0.00018 0.00005 0.00540 0.00545 0.00252 D124 3.14022 -0.00003 -0.00009 -0.00024 -0.00033 3.13989 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.298599 0.001800 NO RMS Displacement 0.056145 0.001200 NO Predicted change in Energy=-2.453287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.952776 7.997238 6.708697 2 9 0 -2.047453 10.732812 2.752474 3 9 0 2.407640 9.439778 -0.089832 4 8 0 1.124324 8.411784 4.431066 5 7 0 1.147055 11.237328 5.080798 6 7 0 2.159458 11.031458 5.967248 7 7 0 2.685513 12.714583 4.559379 8 7 0 -0.476172 7.366397 6.507138 9 7 0 3.709120 4.140284 12.028754 10 6 0 3.056068 11.935626 5.613796 11 6 0 1.483670 12.247398 4.253789 12 6 0 -0.064540 10.427953 5.117131 13 6 0 -0.026244 9.193579 4.158734 14 6 0 -1.331655 8.337631 4.378583 15 6 0 -1.391282 7.111940 3.444461 16 6 0 -1.449493 7.890609 5.817741 17 6 0 -2.172068 7.291364 8.074690 18 6 0 -0.856903 7.026123 7.794256 19 6 0 2.946249 4.631499 11.310730 20 6 0 0.124118 6.418760 8.710164 21 6 0 -0.107706 6.371640 10.095491 22 6 0 0.810890 5.785012 10.951271 23 6 0 1.995178 5.235187 10.433375 24 6 0 2.243300 5.282696 9.053106 25 6 0 1.315075 5.869883 8.206198 26 6 0 0.078628 9.654514 2.699952 27 6 0 1.206447 9.337198 1.935502 28 6 0 1.293422 9.764359 0.621646 29 6 0 0.300808 10.504304 0.002076 30 6 0 -0.830137 10.824385 0.747405 31 6 0 -0.915596 10.398508 2.062135 32 1 0 3.996568 12.041534 6.133393 33 1 0 0.835767 12.609241 3.471385 34 1 0 0.951342 7.925149 5.259529 35 1 0 -2.187228 8.977497 4.159930 36 1 0 -2.724532 7.098310 8.980278 37 1 0 -1.005655 6.807726 10.514535 38 1 0 0.620298 5.757697 12.016659 39 1 0 3.155073 4.859097 8.650892 40 1 0 1.506964 5.898681 7.142124 41 1 0 2.006340 8.758253 2.373523 42 1 0 0.405603 10.818564 -1.028251 43 1 0 -1.642010 11.397264 0.318176 44 1 0 -0.914588 11.066494 4.884066 45 1 0 -0.169484 10.083372 6.143635 46 1 0 -0.535252 6.455476 3.607128 47 1 0 -2.303337 6.544019 3.636433 48 1 0 -1.400165 7.422803 2.398571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.894351 0.000000 3 F 8.776957 5.440450 0.000000 4 O 4.688518 4.273758 4.810633 0.000000 5 N 5.473285 3.985035 5.617444 2.899374 0.000000 6 N 5.990924 5.303023 6.267636 3.208434 1.361300 7 N 7.659191 5.439971 5.693569 4.579067 2.195680 8 N 2.563621 5.281966 7.492349 2.822144 4.433217 9 N 9.357348 12.753388 13.290546 9.091300 10.257012 10 C 7.267456 5.973261 6.259480 4.189028 2.101437 11 C 6.616078 4.125136 5.253903 3.856487 1.348145 12 C 4.096751 3.101046 5.848130 2.439061 1.457522 13 C 4.061789 2.903805 4.902522 1.417454 2.530562 14 C 2.858904 2.982195 5.929906 2.457659 3.878834 15 C 3.725219 3.744345 5.686991 2.998543 5.112688 16 C 1.750723 4.222740 7.223352 2.969684 4.299497 17 C 1.724442 6.339169 9.604625 5.039596 5.962432 18 C 2.552290 6.369970 8.868022 4.142024 5.395642 19 C 8.203987 11.636444 12.384768 8.058520 9.256681 20 C 3.995590 7.669473 9.580238 4.825271 6.118602 21 C 4.712469 8.757986 10.930747 6.145388 7.099048 22 C 6.087574 9.993554 11.739373 7.036423 8.018928 23 C 6.781180 10.274384 11.339603 6.846668 8.086723 24 C 6.313810 9.370821 10.044981 5.692675 7.241452 25 C 4.998270 8.043492 9.097360 4.555136 6.213359 26 C 5.292071 2.384471 3.640509 2.373734 3.052091 27 C 6.471323 3.633599 2.356982 2.662888 3.675174 28 C 7.629227 4.079188 1.361262 4.045953 4.698415 29 C 7.864474 3.623704 2.362288 4.967170 5.200661 30 C 6.930754 2.347455 3.619573 4.817667 4.781015 31 C 5.613086 1.367270 4.073576 3.704076 3.751063 32 H 8.061059 7.047946 6.929816 4.931814 3.142360 33 H 6.789978 3.514367 5.019816 4.315425 2.137581 34 H 4.165023 4.812594 5.747222 0.976262 3.322767 35 H 2.836051 2.254240 6.275906 3.370448 4.131861 36 H 2.453619 7.242484 10.681225 6.101986 6.879433 37 H 4.437412 8.760207 11.446872 6.642169 7.333556 38 H 6.779149 10.848676 12.779650 8.052294 8.854942 39 H 7.136236 9.816218 9.896542 5.878134 7.580207 40 H 4.947836 7.434496 8.102578 3.716441 5.734087 41 H 6.630664 4.525010 2.587206 2.265276 3.770083 42 H 8.893760 4.507629 2.605731 6.009434 6.168111 43 H 7.356428 2.555717 4.516402 5.786325 5.521506 44 H 4.111426 2.436885 6.198634 3.377848 2.078042 45 H 3.523914 3.930459 6.775831 2.720485 2.048050 46 H 4.223883 4.616577 5.588755 2.694477 5.279013 47 H 3.460119 4.288688 6.668116 3.983572 6.001545 48 H 4.617117 3.391222 4.975914 3.388534 5.313500 6 7 8 9 10 6 N 0.000000 7 N 2.256488 0.000000 8 N 4.546504 6.510998 0.000000 9 N 9.307609 11.417439 7.642822 0.000000 10 C 1.321499 1.362307 5.844025 10.116596 0.000000 11 C 2.207066 1.325169 5.722127 11.451114 2.102203 12 C 2.456233 3.619744 3.387430 10.076994 3.501135 13 C 3.380209 4.462242 3.009324 10.071045 4.374549 14 C 4.687049 5.943739 2.491163 10.077313 5.807188 15 C 5.859593 7.018041 3.206581 10.418010 6.910346 16 C 4.786628 6.477072 1.302850 8.902410 6.058369 17 C 6.098502 8.084850 2.310608 7.755791 7.413405 18 C 5.336581 7.441217 1.384708 6.863498 6.645974 19 C 8.374445 10.534940 6.501318 1.157075 9.263768 20 C 5.739615 7.964116 2.472183 5.390430 6.972778 21 C 6.625430 8.870373 3.741870 4.825413 7.813641 22 C 7.360999 9.611942 4.889543 3.502261 8.447456 23 C 7.319155 9.535290 5.105386 2.584888 8.321642 24 C 6.525168 8.696095 4.268407 3.508306 7.533321 25 C 5.689265 7.875741 2.887028 4.830621 6.822378 26 C 4.111088 4.429146 4.476376 11.428637 4.749643 27 C 4.475905 4.525383 5.255008 11.625189 4.868549 28 C 5.561567 5.113461 6.597022 12.945575 5.722140 29 C 6.270228 5.598318 7.264020 14.027057 6.413388 30 C 6.018913 5.519401 6.727368 13.876270 6.326074 31 C 5.010638 4.956654 5.398596 12.644637 5.545372 32 H 2.103052 2.156242 6.480894 9.862436 1.079693 33 H 3.235875 2.148578 6.198740 12.377719 3.158072 34 H 3.407281 5.141618 1.976494 8.231218 4.543050 35 H 5.136033 6.153777 3.321556 10.958281 6.193255 36 H 6.957108 8.964120 3.353120 7.709410 8.255190 37 H 6.966755 9.164036 4.080650 5.624696 8.173751 38 H 8.171716 10.405498 5.843372 3.486688 9.224773 39 H 6.803766 8.869589 4.905933 3.497658 7.701365 40 H 5.305797 7.383500 2.547593 5.640975 6.417182 41 H 4.255087 4.570753 5.018655 10.837369 4.658004 42 H 7.215147 6.325701 8.335291 15.033231 7.238065 43 H 6.818870 6.200854 7.477319 14.779580 7.099674 44 H 3.259489 3.972700 4.064147 10.972585 4.129650 45 H 2.520704 4.193344 2.758287 9.219462 3.757094 46 H 5.811303 7.103276 3.040284 9.710746 6.852470 47 H 6.744356 7.988511 3.500826 10.599935 7.855101 48 H 6.199094 7.026008 4.211563 11.385084 7.110644 11 12 13 14 15 11 C 0.000000 12 C 2.540215 0.000000 13 C 3.408033 1.563224 0.000000 14 C 4.819534 2.553523 1.576413 0.000000 15 C 5.940816 3.943858 2.589737 1.542225 0.000000 16 C 5.480055 2.974401 2.544734 1.511586 2.498434 17 C 7.247481 4.798648 4.853627 3.932197 4.699025 18 C 6.728663 4.400828 4.313338 3.689480 4.383337 19 C 10.485298 9.001356 8.988846 8.949332 9.319064 20 C 7.461949 5.386938 5.332705 4.956202 5.523094 21 C 8.436972 6.421807 6.573816 6.168161 6.814089 22 C 9.331202 7.507361 7.645763 7.369301 7.934891 23 C 9.360557 7.711660 7.689352 7.573208 7.989695 24 C 8.492206 6.876896 6.663386 6.630543 6.929157 25 C 7.504843 5.676414 5.406298 5.267409 5.616157 26 C 3.333407 2.541940 1.533461 2.557515 3.029788 27 C 3.731028 3.595541 2.546156 3.661931 3.738573 28 C 4.403878 4.742763 3.818154 4.800121 4.712881 29 C 4.744956 5.128655 4.370671 5.149099 5.120675 30 C 4.435470 4.453964 3.865609 4.429550 4.622904 31 C 3.738747 3.171461 2.576534 3.128298 3.597031 32 H 3.144828 4.486538 5.309721 6.722218 7.782042 33 H 1.078362 2.876985 3.589185 4.875179 5.931339 34 H 4.469533 2.704870 1.943280 2.481588 3.073055 35 H 4.916966 2.743331 2.171761 1.090524 2.150751 36 H 8.158540 5.752042 5.909162 4.965040 5.694121 37 H 8.659314 6.566865 6.859136 6.332203 7.087116 38 H 10.154988 8.359652 8.600598 8.294962 8.908592 39 H 8.758716 7.339314 7.006283 7.105178 7.269908 40 H 6.974901 5.204280 4.701883 4.652246 4.852272 41 H 3.997839 3.821495 2.740052 3.916554 3.924422 42 H 5.577074 6.175705 5.452695 6.197334 6.080544 43 H 5.097220 5.143729 4.713471 5.093582 5.310416 44 H 2.746530 1.088410 2.196149 2.806448 4.235351 45 H 3.314731 1.087869 2.179927 2.741106 4.196158 46 H 6.167705 4.275776 2.839114 2.184470 1.090960 47 H 6.873942 4.721188 3.532438 2.170713 1.091435 48 H 5.919043 4.266778 2.849822 2.182213 1.091146 16 17 18 19 20 16 C 0.000000 17 C 2.444387 0.000000 18 C 2.237210 1.370640 0.000000 19 C 7.753533 6.613925 5.706469 0.000000 20 C 3.606758 2.537269 1.473153 4.233400 0.000000 21 C 4.733582 3.031686 2.507055 3.719078 1.405380 22 C 5.991327 4.409292 3.780031 2.453479 2.428138 23 C 6.342011 5.211257 4.278641 1.427840 2.805560 24 C 5.559274 4.948487 3.772997 2.452562 2.428824 25 C 4.175033 3.768033 2.494810 3.719199 1.404859 26 C 3.894499 6.287918 5.808235 10.373014 6.826040 27 C 4.921221 7.299960 6.627479 10.633222 7.455519 28 C 6.167165 8.583308 7.972965 11.972244 8.830879 29 C 6.611877 9.033559 8.611394 13.014372 9.620483 30 C 5.890581 8.244520 8.005349 12.813929 9.150172 31 C 4.547436 6.883595 6.650837 11.563250 7.817652 32 H 6.854880 8.024014 7.174189 9.100363 7.297342 33 H 5.743977 7.649659 7.261098 11.382172 8.140841 34 H 2.465117 4.252352 3.240808 7.172505 3.854918 35 H 2.115163 4.262466 4.334276 9.817038 5.709123 36 H 3.500729 1.078229 2.213571 6.608625 2.941013 37 H 4.840403 2.747230 2.733083 4.581205 2.164125 38 H 6.874586 5.068389 4.649701 2.678938 3.408242 39 H 6.198293 5.884417 4.639588 2.677713 3.409216 40 H 3.802947 4.042836 2.698939 4.588526 2.154413 41 H 4.955626 7.219013 6.370462 9.888741 7.012061 42 H 7.673455 10.096983 9.685720 14.035139 10.689913 43 H 6.525251 8.792205 8.695690 13.699049 9.916157 44 H 3.353225 5.100288 4.979672 9.880144 6.108958 45 H 2.559852 3.941399 3.541733 8.132010 4.483598 46 H 2.789670 4.830837 4.238058 8.648308 5.145590 47 H 2.701936 4.502652 4.428553 9.492667 5.625919 48 H 3.451377 5.729872 5.437454 10.300936 6.570217 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.414086 1.404657 0.000000 24 C 2.792776 2.430463 1.403198 0.000000 25 C 2.417746 2.792281 2.413648 1.386955 0.000000 26 C 8.093576 9.142949 9.110952 8.010066 6.794923 27 C 8.781056 9.698380 9.469025 8.256775 7.166289 28 C 10.160090 11.080126 10.829399 9.595681 8.526010 29 C 10.914340 11.933850 11.808746 10.628246 9.477036 30 C 10.379573 11.498136 11.534277 10.447057 9.207747 31 C 9.022370 10.162767 10.257200 9.220837 7.951971 32 H 8.043070 8.514960 8.295889 7.568392 7.041037 33 H 9.147490 10.125186 10.207360 9.317457 8.250281 34 H 5.188593 6.082421 5.924034 4.800307 3.610994 35 H 6.807774 8.081026 8.417453 7.564675 6.188350 36 H 2.935903 4.255441 5.278104 5.289718 4.292629 37 H 1.082627 2.129910 3.388874 3.875204 3.404961 38 H 2.144249 1.082646 2.161042 3.412098 3.874909 39 H 3.875613 3.412368 2.159640 1.082839 2.145934 40 H 3.399003 3.873892 3.392773 2.138570 1.081621 41 H 8.354274 9.156802 8.796211 7.533424 6.545275 42 H 11.990674 13.000380 12.847946 11.647177 10.516256 43 H 11.099859 12.270974 12.390221 11.348241 10.075573 44 H 7.060571 8.226926 8.559539 7.797787 6.558409 45 H 5.421986 6.523067 6.825872 6.110077 4.920526 46 H 6.502975 7.496537 7.381723 6.225307 4.991801 47 H 6.824217 7.986323 8.147925 7.183536 5.867718 48 H 7.875149 8.984420 8.992891 7.882749 6.596410 26 27 28 29 30 26 C 0.000000 27 C 1.398945 0.000000 28 C 2.409802 1.384287 0.000000 29 C 2.837260 2.433199 1.384438 0.000000 30 C 2.450896 2.787647 2.376757 1.391763 0.000000 31 C 1.396001 2.376022 2.712363 2.394718 1.384626 32 H 5.730325 5.720183 6.547662 7.322211 7.333989 33 H 3.146232 3.633538 4.052631 4.093049 3.658006 34 H 3.209948 3.620513 5.000967 5.892032 5.651415 35 H 2.779207 4.073634 5.025289 5.080277 4.110720 36 H 7.337191 8.372221 9.649793 10.067849 9.233231 37 H 8.387346 9.213655 10.578123 11.219774 10.562253 38 H 10.113339 10.713829 12.097635 12.922173 12.440706 39 H 8.238581 8.303433 9.591461 10.715279 10.673877 40 H 5.989935 6.246809 7.583252 8.581775 8.403394 41 H 2.150793 1.080217 2.142329 3.403130 3.867656 42 H 3.919366 3.408758 2.149822 1.082274 2.163341 43 H 3.416231 3.869538 3.372719 2.161443 1.082389 44 H 2.783975 4.022845 4.973841 5.062319 4.144600 45 H 3.479142 4.489804 5.721383 6.173905 5.486789 46 H 3.381370 3.759278 4.817246 5.485290 5.229946 47 H 4.028143 4.797249 5.691766 5.972769 5.370133 48 H 2.694104 3.267073 3.986949 4.258186 3.823878 31 32 33 34 35 31 C 0.000000 32 H 6.588174 0.000000 33 H 3.152872 4.171239 0.000000 34 H 4.452672 5.194388 5.015130 0.000000 35 H 2.834971 7.177897 4.775160 3.488147 0.000000 36 H 7.875548 8.815520 8.567028 5.295251 5.201518 37 H 9.183948 8.462233 9.308833 5.717829 6.817993 38 H 11.090025 9.246547 10.954989 7.103960 8.943014 39 H 9.521929 7.657239 9.605790 5.075278 8.103711 40 H 7.205799 6.704499 7.678310 2.821251 5.658590 41 H 3.365280 5.373785 4.172008 3.183726 4.563478 42 H 3.387108 8.104309 4.861923 6.943044 6.085189 43 H 2.136956 8.125601 4.189391 6.572520 4.572921 44 H 2.899914 5.160520 2.727540 3.672971 2.551058 45 H 4.161086 4.603312 3.812015 2.587628 3.037982 46 H 4.251960 7.623874 6.306103 2.664644 3.065160 47 H 4.388772 8.726183 6.831407 3.890359 2.491855 48 H 3.033614 8.025353 5.748866 3.737247 2.477686 36 37 38 39 40 36 H 0.000000 37 H 2.322267 0.000000 38 H 4.712191 2.450032 0.000000 39 H 6.300185 4.958022 4.308243 0.000000 40 H 4.766915 4.302648 4.956526 2.464422 0.000000 41 H 8.293719 8.896783 10.193847 7.478527 5.582660 42 H 11.126936 12.300992 13.993862 11.694471 9.600692 43 H 9.730615 11.199756 13.182460 11.627286 9.312181 44 H 5.983422 7.060282 9.022920 8.323635 6.137511 45 H 4.846175 5.525741 7.336732 6.680724 4.617261 46 H 5.837545 6.932362 8.517183 6.450309 4.120299 47 H 5.389000 7.004413 8.910338 7.601184 5.217732 48 H 6.721467 8.148794 9.968073 8.149497 5.768505 41 42 43 44 45 41 H 0.000000 42 H 4.287110 0.000000 43 H 4.949675 2.518031 0.000000 44 H 4.490281 6.062992 4.635289 0.000000 45 H 4.550153 7.232371 6.150660 1.763015 0.000000 46 H 3.644757 6.434943 6.038492 4.799579 4.441766 47 H 5.007104 6.882541 5.916263 4.892647 4.833881 48 H 3.659007 5.151224 4.492535 4.437337 4.755913 46 47 48 46 H 0.000000 47 H 1.770543 0.000000 48 H 1.773247 1.766432 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): 0.2275106 0.0709824 0.0645324 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 3101.2339683862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= 0.026198 0.005670 -0.008533 Rot= 1.000000 -0.000175 0.000554 -0.000504 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1109 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1109 314. Error on total polarization charges = 0.02051 SCF Done: E(RB3LYP) = -1795.82455397 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016729 0.000572732 -0.000231300 2 9 0.000249923 0.001149660 0.000015230 3 9 -0.000303749 0.000054283 0.000122059 4 8 -0.000600038 -0.000578166 0.001007678 5 7 0.001067312 -0.000094871 0.000906884 6 7 -0.000320252 -0.001697027 0.001136074 7 7 -0.000229211 0.000667445 -0.000807470 8 7 0.000036875 -0.000025412 -0.000583335 9 7 -0.000206599 0.000368643 -0.000696086 10 6 -0.002600066 0.000087251 -0.001502537 11 6 0.001220905 0.000557239 0.000514252 12 6 0.001142170 -0.000085690 -0.000447312 13 6 -0.001175965 -0.000156323 -0.000066985 14 6 0.000139980 0.000260904 0.000613566 15 6 0.000098697 -0.000032327 0.000185545 16 6 -0.000201668 -0.000738352 -0.000060218 17 6 -0.000076789 -0.000102564 -0.000196929 18 6 0.000623376 -0.000178590 -0.000109276 19 6 0.000289043 -0.000659310 0.001375768 20 6 0.000295618 -0.000069964 -0.000024151 21 6 0.000275101 -0.000256054 -0.000637233 22 6 0.000430742 -0.000111205 -0.000565288 23 6 0.000217337 0.000048493 -0.000241458 24 6 -0.000627929 0.000210068 0.000559173 25 6 -0.000601799 0.000304747 0.000167506 26 6 -0.000312663 -0.000864235 -0.000248326 27 6 0.000246750 0.000186071 0.000302496 28 6 0.000072767 0.000117832 -0.000003672 29 6 0.000463976 -0.000231291 -0.000253148 30 6 -0.000084693 0.000031373 0.000258807 31 6 -0.000079056 0.000201529 0.000032712 32 1 -0.000184146 -0.000081366 -0.000103811 33 1 0.000132910 0.000145732 -0.000286408 34 1 0.000532201 0.000911436 -0.000035784 35 1 0.000248324 -0.000268318 0.000271511 36 1 0.000056064 0.000004880 -0.000088691 37 1 -0.000089623 0.000121172 -0.000067188 38 1 0.000262888 -0.000108289 0.000024249 39 1 0.000014817 0.000012624 0.000228277 40 1 -0.000149374 0.000113278 -0.000032547 41 1 0.000050889 -0.000099267 0.000071689 42 1 0.000071064 -0.000039736 0.000081802 43 1 -0.000095017 -0.000001008 0.000064299 44 1 -0.000487846 0.000498316 -0.000616679 45 1 0.000214022 0.000024809 0.000108608 46 1 -0.000054381 0.000010827 -0.000123282 47 1 -0.000136941 -0.000168045 -0.000022633 48 1 0.000147325 -0.000013936 0.000003565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600066 RMS 0.000505700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074425 RMS 0.000486897 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= 7.88D-05 DEPred=-2.45D-04 R=-3.21D-01 Trust test=-3.21D-01 RLast= 1.96D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00257 0.00548 0.00692 Eigenvalues --- 0.00953 0.01096 0.01174 0.01329 0.01493 Eigenvalues --- 0.01594 0.01638 0.01693 0.01761 0.01801 Eigenvalues --- 0.01952 0.02044 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 0.02319 0.02417 Eigenvalues --- 0.02469 0.02513 0.02547 0.03987 0.04367 Eigenvalues --- 0.04702 0.05312 0.05370 0.05426 0.05588 Eigenvalues --- 0.05855 0.06462 0.07175 0.09668 0.12695 Eigenvalues --- 0.14829 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 0.16059 0.16721 Eigenvalues --- 0.17335 0.17821 0.19344 0.21853 0.22051 Eigenvalues --- 0.22215 0.22577 0.23198 0.23537 0.23706 Eigenvalues --- 0.23748 0.24338 0.24663 0.24842 0.24996 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25348 0.26477 0.27643 0.28292 0.28550 Eigenvalues --- 0.29330 0.30964 0.32164 0.33332 0.34566 Eigenvalues --- 0.34594 0.34684 0.34749 0.34932 0.34981 Eigenvalues --- 0.35367 0.35576 0.35646 0.35647 0.35675 Eigenvalues --- 0.35728 0.35773 0.35954 0.36116 0.36170 Eigenvalues --- 0.36268 0.36788 0.40777 0.41425 0.41853 Eigenvalues --- 0.42180 0.42733 0.43290 0.45166 0.45410 Eigenvalues --- 0.46164 0.46384 0.46437 0.46740 0.46964 Eigenvalues --- 0.47897 0.48013 0.48223 0.48850 0.49743 Eigenvalues --- 0.50929 0.51446 0.53171 0.53585 0.58685 Eigenvalues --- 0.61797 0.64252 1.30276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.31245758D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37542 0.34554 0.27904 Iteration 1 RMS(Cart)= 0.09213211 RMS(Int)= 0.00082118 Iteration 2 RMS(Cart)= 0.00239936 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30839 -0.00043 0.00237 -0.00535 -0.00298 3.30541 R2 3.25872 0.00037 0.00175 -0.00265 -0.00090 3.25782 R3 2.58377 0.00008 0.00129 -0.00230 -0.00101 2.58276 R4 2.57241 -0.00033 -0.00629 0.01160 0.00531 2.57772 R5 2.67860 -0.00005 -0.00450 0.00840 0.00390 2.68250 R6 1.84487 -0.00058 -0.00333 0.00624 0.00291 1.84778 R7 2.57248 -0.00127 -0.00116 0.00085 -0.00031 2.57217 R8 2.54762 0.00080 0.00364 -0.00590 -0.00226 2.54537 R9 2.75432 -0.00098 -0.00483 0.00807 0.00325 2.75756 R10 2.49727 0.00005 -0.00010 0.00020 0.00010 2.49737 R11 2.57439 -0.00008 -0.00031 0.00043 0.00012 2.57450 R12 2.50421 -0.00182 -0.00416 0.00616 0.00200 2.50620 R13 2.46203 -0.00025 -0.00147 0.00280 0.00133 2.46337 R14 2.61672 -0.00044 -0.00083 0.00124 0.00041 2.61713 R15 2.18655 -0.00072 -0.00097 0.00156 0.00059 2.18714 R16 2.04032 -0.00022 -0.00028 0.00015 -0.00013 2.04019 R17 2.03781 0.00018 0.00055 -0.00090 -0.00035 2.03746 R18 2.95407 -0.00065 -0.00028 -0.00032 -0.00060 2.95346 R19 2.05680 0.00081 0.00130 -0.00141 -0.00012 2.05668 R20 2.05577 0.00007 0.00088 -0.00161 -0.00073 2.05505 R21 2.97899 -0.00048 -0.00093 0.00206 0.00114 2.98013 R22 2.89782 -0.00025 0.00013 -0.00131 -0.00118 2.89664 R23 2.91438 0.00013 -0.00011 0.00046 0.00035 2.91474 R24 2.85648 -0.00102 -0.00165 0.00251 0.00086 2.85734 R25 2.06079 -0.00041 0.00080 -0.00180 -0.00100 2.05979 R26 2.06162 -0.00007 -0.00030 0.00044 0.00015 2.06176 R27 2.06251 0.00020 0.00050 -0.00062 -0.00012 2.06239 R28 2.06197 -0.00001 0.00004 -0.00012 -0.00007 2.06190 R29 2.59013 0.00038 0.00022 -0.00024 -0.00002 2.59011 R30 2.03756 -0.00010 -0.00016 0.00013 -0.00003 2.03753 R31 2.78386 0.00014 0.00021 -0.00013 0.00008 2.78393 R32 2.69823 0.00060 0.00165 -0.00238 -0.00073 2.69750 R33 2.65578 -0.00051 -0.00131 0.00188 0.00057 2.65635 R34 2.65480 -0.00082 -0.00154 0.00200 0.00046 2.65526 R35 2.61869 0.00035 0.00021 -0.00002 0.00019 2.61889 R36 2.04587 0.00010 0.00053 -0.00087 -0.00034 2.04553 R37 2.65442 -0.00073 -0.00115 0.00133 0.00018 2.65460 R38 2.04591 -0.00002 0.00022 -0.00045 -0.00023 2.04567 R39 2.65166 -0.00047 -0.00104 0.00141 0.00037 2.65203 R40 2.62096 0.00042 0.00028 -0.00006 0.00022 2.62119 R41 2.04627 -0.00008 0.00012 -0.00034 -0.00023 2.04604 R42 2.04397 0.00001 0.00016 -0.00030 -0.00014 2.04383 R43 2.64362 -0.00008 -0.00021 0.00018 -0.00004 2.64359 R44 2.63806 0.00046 -0.00010 0.00052 0.00042 2.63848 R45 2.61592 -0.00022 0.00070 -0.00158 -0.00088 2.61504 R46 2.04131 0.00012 0.00013 -0.00003 0.00009 2.04141 R47 2.61621 -0.00034 0.00068 -0.00159 -0.00091 2.61530 R48 2.63005 0.00039 0.00016 0.00017 0.00034 2.63039 R49 2.04520 -0.00008 0.00000 -0.00012 -0.00012 2.04508 R50 2.61656 -0.00005 -0.00010 0.00017 0.00007 2.61663 R51 2.04542 0.00005 0.00020 -0.00032 -0.00012 2.04530 A1 1.56025 -0.00056 -0.00132 0.00189 0.00058 1.56083 A2 1.86936 0.00018 0.00563 -0.00986 -0.00423 1.86513 A3 1.90400 0.00104 0.00024 0.00189 0.00212 1.90612 A4 2.11531 -0.00045 -0.00370 0.00547 0.00177 2.11709 A5 2.26387 -0.00060 0.00346 -0.00736 -0.00390 2.25997 A6 1.79974 -0.00207 -0.00215 -0.00074 -0.00290 1.79684 A7 1.79630 -0.00128 -0.00077 -0.00212 -0.00289 1.79341 A8 1.96635 -0.00002 0.00049 -0.00032 0.00018 1.96653 A9 1.99729 0.00207 0.00245 0.00073 0.00318 2.00048 A10 2.12870 -0.00108 -0.00116 -0.00064 -0.00180 2.12690 A11 2.15716 -0.00099 -0.00128 -0.00011 -0.00138 2.15577 A12 1.92744 0.00023 0.00024 0.00023 0.00048 1.92791 A13 2.14894 0.00015 -0.00013 0.00113 0.00099 2.14993 A14 2.20673 -0.00039 -0.00007 -0.00145 -0.00152 2.20520 A15 1.98542 0.00028 -0.00030 0.00162 0.00132 1.98674 A16 1.89452 -0.00019 0.00257 -0.00575 -0.00318 1.89134 A17 1.85418 -0.00011 -0.00177 0.00235 0.00058 1.85476 A18 1.92955 -0.00026 -0.00293 0.00483 0.00190 1.93145 A19 1.90790 0.00006 0.00072 -0.00127 -0.00055 1.90735 A20 1.88866 0.00022 0.00190 -0.00209 -0.00020 1.88847 A21 1.91518 0.00018 0.00226 -0.00542 -0.00316 1.91202 A22 1.92400 -0.00084 -0.00232 0.00514 0.00283 1.92682 A23 1.86821 0.00012 -0.00144 0.00037 -0.00108 1.86713 A24 1.89965 0.00064 0.00119 0.00044 0.00164 1.90129 A25 1.92576 -0.00116 -0.00157 0.00086 -0.00071 1.92505 A26 1.93105 0.00104 0.00182 -0.00142 0.00040 1.93145 A27 1.95959 0.00041 -0.00174 0.00276 0.00103 1.96063 A28 1.93682 -0.00048 -0.00347 0.00726 0.00379 1.94062 A29 1.87877 0.00007 0.00172 -0.00300 -0.00129 1.87748 A30 1.91626 -0.00051 -0.00090 -0.00114 -0.00203 1.91423 A31 1.89077 -0.00010 0.00250 -0.00488 -0.00238 1.88840 A32 1.87890 0.00066 0.00226 -0.00153 0.00072 1.87962 A33 1.93647 0.00010 -0.00216 0.00415 0.00199 1.93847 A34 1.91699 0.00014 0.00243 -0.00384 -0.00141 1.91558 A35 1.93314 -0.00005 -0.00022 0.00006 -0.00015 1.93299 A36 1.89269 -0.00009 0.00061 -0.00119 -0.00058 1.89211 A37 1.89731 -0.00011 -0.00134 0.00187 0.00054 1.89784 A38 1.88603 -0.00001 0.00072 -0.00117 -0.00045 1.88558 A39 1.97872 0.00064 0.00052 -0.00065 -0.00013 1.97858 A40 2.13347 0.00108 -0.00144 0.00393 0.00248 2.13595 A41 2.17067 -0.00173 0.00106 -0.00376 -0.00271 2.16797 A42 1.93002 0.00035 0.00031 0.00019 0.00051 1.93053 A43 2.10206 -0.00017 0.00120 -0.00258 -0.00138 2.10068 A44 2.25085 -0.00018 -0.00153 0.00243 0.00090 2.25175 A45 1.98936 -0.00041 0.00000 -0.00117 -0.00116 1.98820 A46 2.08993 0.00014 -0.00060 0.00168 0.00108 2.09102 A47 2.20379 0.00026 0.00059 -0.00051 0.00007 2.20386 A48 2.11395 0.00025 0.00119 -0.00181 -0.00062 2.11333 A49 2.09738 0.00013 -0.00029 0.00095 0.00066 2.09804 A50 2.07185 -0.00038 -0.00091 0.00087 -0.00004 2.07181 A51 2.11016 0.00024 0.00044 -0.00032 0.00011 2.11028 A52 2.10000 -0.00024 -0.00122 0.00163 0.00042 2.10042 A53 2.07293 0.00000 0.00075 -0.00126 -0.00052 2.07241 A54 2.09082 0.00029 0.00142 -0.00205 -0.00063 2.09019 A55 2.09635 0.00015 0.00150 -0.00223 -0.00073 2.09563 A56 2.09598 -0.00043 -0.00292 0.00428 0.00136 2.09734 A57 2.09501 0.00013 0.00081 -0.00114 -0.00033 2.09468 A58 2.09550 0.00052 0.00199 -0.00277 -0.00078 2.09472 A59 2.09267 -0.00065 -0.00281 0.00392 0.00111 2.09378 A60 2.09052 0.00046 0.00214 -0.00304 -0.00091 2.08961 A61 2.09557 -0.00044 -0.00277 0.00404 0.00127 2.09684 A62 2.09709 -0.00001 0.00064 -0.00101 -0.00037 2.09672 A63 2.11030 0.00005 -0.00029 0.00065 0.00036 2.11066 A64 2.08622 -0.00022 -0.00179 0.00280 0.00101 2.08723 A65 2.08663 0.00017 0.00208 -0.00345 -0.00137 2.08525 A66 2.10225 -0.00155 -0.00133 -0.00025 -0.00157 2.10068 A67 2.14853 0.00145 0.00030 0.00159 0.00190 2.15043 A68 2.03240 0.00011 0.00098 -0.00134 -0.00035 2.03205 A69 2.09359 0.00008 0.00056 -0.00114 -0.00058 2.09301 A70 2.09090 -0.00008 -0.00149 0.00263 0.00114 2.09204 A71 2.09870 0.00000 0.00093 -0.00150 -0.00057 2.09813 A72 2.06453 0.00002 0.00202 -0.00375 -0.00173 2.06280 A73 2.07191 -0.00009 0.00005 -0.00022 -0.00017 2.07173 A74 2.14675 0.00007 -0.00207 0.00397 0.00190 2.14865 A75 2.05542 -0.00002 0.00156 -0.00300 -0.00143 2.05399 A76 2.10809 -0.00007 -0.00292 0.00530 0.00238 2.11047 A77 2.11967 0.00009 0.00136 -0.00231 -0.00095 2.11873 A78 2.08049 0.00013 -0.00017 0.00059 0.00041 2.08091 A79 2.11632 0.00004 0.00166 -0.00292 -0.00126 2.11506 A80 2.08637 -0.00017 -0.00148 0.00233 0.00085 2.08722 A81 2.08196 0.00075 0.00104 -0.00082 0.00022 2.08218 A82 2.04351 -0.00039 -0.00018 -0.00009 -0.00027 2.04324 A83 2.15771 -0.00036 -0.00086 0.00092 0.00005 2.15776 A84 3.13321 0.00074 0.00597 0.00259 0.00855 3.14176 A85 3.14652 -0.00027 -0.00335 0.00271 -0.00063 3.14588 D1 0.00361 -0.00014 -0.00404 0.00628 0.00224 0.00585 D2 3.11901 -0.00021 0.00352 -0.01321 -0.00972 3.10929 D3 0.00394 0.00012 0.00282 -0.00360 -0.00078 0.00316 D4 -3.11555 0.00005 0.00336 -0.00558 -0.00221 -3.11777 D5 1.31191 0.00002 -0.03798 0.05896 0.02098 1.33288 D6 -0.78007 -0.00036 -0.03944 0.05863 0.01919 -0.76089 D7 -2.88135 -0.00121 -0.03945 0.05719 0.01774 -2.86361 D8 -0.00415 0.00009 0.00151 -0.00177 -0.00026 -0.00441 D9 3.13701 0.00010 -0.00158 0.00495 0.00336 3.14037 D10 0.00336 -0.00006 -0.00119 0.00101 -0.00017 0.00319 D11 -3.12472 -0.00009 -0.00501 0.00829 0.00329 -3.12143 D12 -3.13774 -0.00007 0.00228 -0.00646 -0.00419 3.14126 D13 0.01737 -0.00010 -0.00154 0.00081 -0.00073 0.01664 D14 -1.63844 -0.00011 -0.00945 0.01940 0.00995 -1.62849 D15 2.48882 0.00017 -0.00739 0.01635 0.00896 2.49778 D16 0.46123 0.00006 -0.00993 0.02038 0.01045 0.47168 D17 1.50261 -0.00010 -0.01327 0.02766 0.01439 1.51700 D18 -0.65331 0.00018 -0.01121 0.02460 0.01340 -0.63992 D19 -2.68090 0.00007 -0.01375 0.02863 0.01488 -2.66602 D20 0.00371 -0.00008 -0.00138 0.00200 0.00063 0.00434 D21 3.13646 0.00002 0.00005 0.00033 0.00039 3.13684 D22 -0.00178 0.00005 0.00069 -0.00143 -0.00074 -0.00252 D23 -3.13437 -0.00006 -0.00076 0.00027 -0.00049 -3.13486 D24 -0.00102 0.00001 0.00033 0.00020 0.00052 -0.00050 D25 3.12650 0.00005 0.00430 -0.00735 -0.00305 3.12345 D26 -0.01016 0.00012 0.00409 -0.00715 -0.00306 -0.01322 D27 -3.12490 0.00014 -0.00362 0.01269 0.00906 -3.11585 D28 0.01348 -0.00004 -0.00187 0.00434 0.00246 0.01594 D29 3.14048 -0.00005 -0.00254 0.00446 0.00192 -3.14079 D30 0.95206 0.00020 -0.01098 0.01577 0.00479 0.95686 D31 3.05884 -0.00033 -0.01168 0.01903 0.00734 3.06618 D32 -1.10234 0.00064 -0.00964 0.01809 0.00845 -1.09389 D33 3.08881 -0.00004 -0.01005 0.01307 0.00303 3.09184 D34 -1.08760 -0.00057 -0.01075 0.01633 0.00558 -1.08202 D35 1.03441 0.00040 -0.00871 0.01539 0.00668 1.04109 D36 -1.11708 0.00011 -0.00905 0.01265 0.00360 -1.11348 D37 0.98970 -0.00042 -0.00976 0.01590 0.00615 0.99585 D38 3.11171 0.00055 -0.00771 0.01497 0.00725 3.11896 D39 -1.06362 -0.00033 -0.00812 -0.05893 -0.06705 -1.13067 D40 1.08824 -0.00106 -0.01309 -0.05303 -0.06612 1.02213 D41 3.14011 -0.00050 -0.01128 -0.05261 -0.06390 3.07621 D42 3.11822 -0.00044 -0.01024 -0.05568 -0.06593 3.05229 D43 -1.01310 -0.00117 -0.01521 -0.04978 -0.06500 -1.07809 D44 1.03877 -0.00060 -0.01341 -0.04937 -0.06278 0.97599 D45 0.99944 -0.00007 -0.01023 -0.05614 -0.06636 0.93307 D46 -3.13188 -0.00080 -0.01519 -0.05024 -0.06543 3.08587 D47 -1.08002 -0.00023 -0.01339 -0.04983 -0.06322 -1.14323 D48 -0.05386 0.00053 0.02728 0.01321 0.04049 -0.01337 D49 3.08822 0.00101 0.03483 0.01059 0.04542 3.13364 D50 2.02926 0.00016 0.02827 0.00739 0.03565 2.06491 D51 -1.11184 0.00064 0.03582 0.00476 0.04058 -1.07126 D52 -2.15063 0.00088 0.02992 0.00757 0.03749 -2.11314 D53 0.99145 0.00136 0.03748 0.00494 0.04243 1.03388 D54 1.03956 -0.00036 -0.00898 0.01682 0.00783 1.04739 D55 3.13193 -0.00031 -0.00802 0.01549 0.00747 3.13939 D56 -1.06927 -0.00026 -0.00571 0.01163 0.00592 -1.06335 D57 -1.12380 0.00035 -0.00263 0.00632 0.00369 -1.12011 D58 0.96857 0.00040 -0.00167 0.00499 0.00332 0.97189 D59 3.05056 0.00045 0.00065 0.00113 0.00178 3.05233 D60 3.11196 -0.00009 -0.00628 0.01161 0.00532 3.11728 D61 -1.07886 -0.00005 -0.00532 0.01027 0.00495 -1.07390 D62 1.00313 0.00001 -0.00301 0.00642 0.00341 1.00654 D63 2.35540 -0.00008 -0.01198 0.00915 -0.00283 2.35257 D64 -0.81533 -0.00011 -0.00359 -0.01246 -0.01605 -0.83138 D65 -1.75121 -0.00026 -0.01725 0.01697 -0.00029 -1.75150 D66 1.36124 -0.00029 -0.00886 -0.00464 -0.01351 1.34773 D67 0.30361 -0.00028 -0.01345 0.00963 -0.00383 0.29979 D68 -2.86712 -0.00032 -0.00506 -0.01198 -0.01705 -2.88417 D69 -0.01044 -0.00008 -0.00122 0.00049 -0.00072 -0.01117 D70 -3.13632 -0.00006 -0.00048 0.00034 -0.00014 -3.13646 D71 3.10665 0.00000 -0.00177 0.00260 0.00083 3.10748 D72 -0.01923 0.00002 -0.00103 0.00245 0.00142 -0.01781 D73 2.85719 0.00006 -0.00570 0.01279 0.00709 2.86428 D74 -0.28722 0.00005 -0.00610 0.01337 0.00727 -0.27995 D75 -0.30094 0.00004 -0.00647 0.01293 0.00646 -0.29448 D76 2.83783 0.00003 -0.00687 0.01351 0.00664 2.84447 D77 3.12807 0.00000 -0.00142 0.00273 0.00132 3.12939 D78 -0.02829 -0.00003 -0.00388 0.00637 0.00249 -0.02580 D79 -0.01074 0.00001 -0.00103 0.00216 0.00113 -0.00961 D80 3.11609 -0.00003 -0.00349 0.00580 0.00231 3.11839 D81 -3.13057 0.00001 0.00167 -0.00290 -0.00123 -3.13179 D82 0.00245 0.00002 0.00255 -0.00437 -0.00182 0.00063 D83 0.00827 0.00001 0.00129 -0.00234 -0.00105 0.00723 D84 3.14129 0.00002 0.00217 -0.00381 -0.00164 3.13965 D85 0.00642 -0.00002 -0.00023 -0.00006 -0.00029 0.00612 D86 3.13928 -0.00002 -0.00090 0.00107 0.00017 3.13945 D87 -3.12064 0.00002 0.00221 -0.00367 -0.00146 -3.12209 D88 0.01223 0.00002 0.00154 -0.00253 -0.00099 0.01124 D89 3.13976 0.00001 0.00114 -0.00196 -0.00082 3.13893 D90 0.00053 0.00002 0.00127 -0.00192 -0.00065 -0.00012 D91 0.00689 0.00001 0.00178 -0.00306 -0.00128 0.00561 D92 -3.13234 0.00002 0.00191 -0.00302 -0.00111 -3.13344 D93 3.14100 -0.00000 -0.00088 0.00179 0.00091 -3.14127 D94 0.00306 -0.00002 -0.00184 0.00306 0.00122 0.00428 D95 -0.00296 -0.00001 -0.00101 0.00175 0.00074 -0.00222 D96 -3.14090 -0.00003 -0.00197 0.00302 0.00105 -3.13985 D97 -0.00153 -0.00000 -0.00028 0.00040 0.00012 -0.00141 D98 -3.13454 -0.00002 -0.00114 0.00184 0.00070 -3.13384 D99 3.13641 0.00002 0.00068 -0.00086 -0.00019 3.13622 D100 0.00339 0.00000 -0.00019 0.00058 0.00039 0.00379 D101 -3.13586 0.00012 0.00261 -0.00099 0.00162 -3.13424 D102 0.00674 0.00026 0.00102 0.00415 0.00517 0.01191 D103 0.00527 -0.00033 -0.00447 0.00147 -0.00299 0.00228 D104 -3.13531 -0.00019 -0.00605 0.00660 0.00056 -3.13475 D105 -0.00852 0.00043 -0.00036 0.00488 0.00452 -0.00400 D106 3.13738 -0.00018 -0.00381 0.00224 -0.00157 3.13581 D107 3.13354 0.00089 0.00693 0.00235 0.00927 -3.14037 D108 -0.00374 0.00028 0.00348 -0.00029 0.00318 -0.00056 D109 3.13832 0.00015 0.00246 -0.00170 0.00076 3.13908 D110 -0.00323 0.00014 0.00270 -0.00217 0.00053 -0.00270 D111 -0.00429 0.00001 0.00405 -0.00685 -0.00280 -0.00710 D112 3.13734 -0.00000 0.00429 -0.00732 -0.00303 3.13431 D113 3.14088 0.00011 0.00067 0.00105 0.00171 -3.14059 D114 0.00155 -0.00007 -0.00129 0.00130 0.00001 0.00156 D115 -0.00076 0.00012 0.00043 0.00152 0.00195 0.00119 D116 -3.14009 -0.00006 -0.00153 0.00177 0.00024 -3.13985 D117 0.00240 -0.00017 -0.00152 -0.00027 -0.00180 0.00060 D118 -3.13758 -0.00029 -0.00207 -0.00124 -0.00332 -3.14089 D119 -3.14148 0.00001 0.00045 -0.00052 -0.00008 -3.14156 D120 0.00174 -0.00010 -0.00010 -0.00149 -0.00160 0.00014 D121 -3.13748 -0.00063 -0.00386 -0.00289 -0.00675 3.13895 D122 -0.00011 -0.00003 -0.00048 -0.00031 -0.00079 -0.00090 D123 0.00252 -0.00052 -0.00332 -0.00194 -0.00526 -0.00274 D124 3.13989 0.00008 0.00006 0.00064 0.00070 3.14059 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.376938 0.001800 NO RMS Displacement 0.092558 0.001200 NO Predicted change in Energy=-2.709515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945931 8.029276 6.769158 2 9 0 -1.990339 10.795750 2.700162 3 9 0 2.461194 9.240311 -0.015299 4 8 0 1.110804 8.488159 4.534189 5 7 0 1.094465 11.343746 5.047197 6 7 0 2.098887 11.184191 5.951834 7 7 0 2.615225 12.826287 4.489128 8 7 0 -0.479416 7.376715 6.528891 9 7 0 3.735821 4.006831 11.940064 10 6 0 2.984286 12.089679 5.574140 11 6 0 1.423485 12.327999 4.188556 12 6 0 -0.109864 10.521358 5.098660 13 6 0 -0.042121 9.245317 4.198770 14 6 0 -1.347036 8.389313 4.425549 15 6 0 -1.421384 7.172446 3.480700 16 6 0 -1.454526 7.926618 5.861039 17 6 0 -2.158824 7.288883 8.112412 18 6 0 -0.849375 7.015523 7.813682 19 6 0 2.964044 4.519397 11.246395 20 6 0 0.134263 6.380322 8.707705 21 6 0 -0.088652 6.302213 10.093399 22 6 0 0.832444 5.691106 10.929296 23 6 0 2.010029 5.147202 10.390043 24 6 0 2.249456 5.224086 9.009362 25 6 0 1.318489 5.835812 8.182887 26 6 0 0.095683 9.641156 2.724351 27 6 0 1.224980 9.259330 1.992306 28 6 0 1.344085 9.629079 0.664127 29 6 0 0.385392 10.371755 -0.002718 30 6 0 -0.745358 10.758186 0.711126 31 6 0 -0.864001 10.390213 2.040716 32 1 0 3.917241 12.228320 6.099460 33 1 0 0.777894 12.653633 3.388782 34 1 0 0.912101 8.024980 5.372089 35 1 0 -2.202516 9.032708 4.219913 36 1 0 -2.704808 7.085462 9.019642 37 1 0 -0.981706 6.731925 10.528706 38 1 0 0.647943 5.640338 11.994770 39 1 0 3.155372 4.804391 8.590490 40 1 0 1.503722 5.886420 7.118523 41 1 0 1.999439 8.672955 2.464910 42 1 0 0.514200 10.640072 -1.043196 43 1 0 -1.530598 11.339480 0.245372 44 1 0 -0.960581 11.141412 4.822412 45 1 0 -0.230477 10.222372 6.137257 46 1 0 -0.569971 6.506892 3.630682 47 1 0 -2.336586 6.610351 3.674463 48 1 0 -1.436231 7.493043 2.437859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.012311 0.000000 3 F 8.759706 5.441440 0.000000 4 O 4.654327 4.278518 4.804906 0.000000 5 N 5.502332 3.914702 5.649890 2.901348 0.000000 6 N 6.005971 5.238895 6.286224 3.202282 1.361135 7 N 7.690013 5.341788 5.759584 4.591804 2.195923 8 N 2.562667 5.350875 7.412597 2.782615 4.517727 9 N 9.357571 12.816166 13.112768 9.045441 10.407627 10 C 7.285767 5.889049 6.295581 4.190749 2.098930 11 C 6.650588 4.027071 5.318181 3.868023 1.346949 12 C 4.128476 3.060109 5.865491 2.437735 1.459239 13 C 4.064205 2.906066 4.901529 1.419518 2.532797 14 C 2.859824 3.030138 5.911678 2.462225 3.882789 15 C 3.724561 3.749838 5.618940 3.041861 5.116948 16 C 1.749145 4.302343 7.182617 2.942240 4.340098 17 C 1.723964 6.451276 9.550514 4.993237 6.035010 18 C 2.552307 6.460650 8.786495 4.094635 5.492310 19 C 8.203213 11.703701 12.221523 8.014941 9.407291 20 C 3.995573 7.752452 9.470213 4.776489 6.241544 21 C 4.711408 8.858230 10.831431 6.092772 7.230558 22 C 6.086863 10.086829 11.620406 6.985584 8.162112 23 C 6.780759 10.346173 11.190542 6.801590 8.232947 24 C 6.315034 9.424718 9.880253 5.654898 7.381259 25 C 4.999520 8.099976 8.950231 4.515648 6.341930 26 C 5.311312 2.384357 3.641703 2.373897 3.048277 27 C 6.459710 3.633171 2.357766 2.658743 3.700566 28 C 7.631187 4.077370 1.364072 4.041473 4.713141 29 C 7.902103 3.623456 2.364165 4.965650 5.191262 30 C 6.999230 2.346839 3.621272 4.818109 4.746509 31 C 5.680371 1.366736 4.075094 3.706086 3.712647 32 H 8.073636 6.964696 6.959781 4.931021 3.139713 33 H 6.832166 3.404268 5.106078 4.332893 2.136905 34 H 4.103198 4.820842 5.735910 0.977801 3.339614 35 H 2.838695 2.337302 6.303198 3.372446 4.110399 36 H 2.452265 7.362916 10.628317 6.053573 6.953257 37 H 4.435708 8.877956 11.371965 6.587654 7.458305 38 H 6.777166 10.951189 12.668443 7.999037 8.999834 39 H 7.137439 9.852446 9.706641 5.848417 7.717864 40 H 4.951090 7.472074 7.940828 3.688117 5.851520 41 H 6.587682 4.525476 2.585836 2.259588 3.823651 42 H 8.934295 4.506626 2.608963 6.007819 6.158308 43 H 7.451201 2.555973 4.517617 5.788004 5.472522 44 H 4.173346 2.384078 6.223036 3.378381 2.077182 45 H 3.547205 3.903780 6.787008 2.715945 2.049678 46 H 4.220529 4.612767 5.472908 2.750773 5.307732 47 H 3.458582 4.311231 6.599221 4.018681 6.005126 48 H 4.618104 3.359124 4.925531 3.445612 5.295374 6 7 8 9 10 6 N 0.000000 7 N 2.258892 0.000000 8 N 4.634384 6.590544 0.000000 9 N 9.489623 11.599784 7.642324 0.000000 10 C 1.321549 1.362369 5.926281 10.316115 0.000000 11 C 2.207626 1.326226 5.797708 11.604938 2.100651 12 C 2.458828 3.620820 3.474322 10.199665 3.501353 13 C 3.378813 4.468684 3.018670 10.081776 4.375063 14 C 4.692043 5.948974 2.490415 10.075193 5.811395 15 C 5.881574 7.019762 3.196952 10.400900 6.926153 16 C 4.821490 6.515502 1.303557 8.902751 6.092326 17 C 6.161950 8.159815 2.309906 7.756908 7.479442 18 C 5.434751 7.537977 1.384925 6.863183 6.742371 19 C 8.555720 10.713858 6.502040 1.157385 9.459601 20 C 5.876370 8.093332 2.473182 5.390067 7.109051 21 C 6.765470 9.015671 3.743389 4.827582 7.959987 22 C 7.520171 9.775728 4.891401 3.505430 8.616835 23 C 7.493385 9.703370 5.106520 2.584834 8.505297 24 C 6.700298 8.852104 4.270045 3.504284 7.712139 25 C 5.847373 8.011998 2.888347 4.827529 6.977914 26 C 4.100052 4.428045 4.464634 11.398490 4.739260 27 C 4.488504 4.570567 5.199021 11.526099 4.892399 28 C 5.563088 5.144761 6.541694 12.824852 5.731757 29 C 6.249225 5.583329 7.237409 13.941581 6.388025 30 C 5.977979 5.462953 6.734350 13.847411 6.271525 31 C 4.970508 4.902468 5.419668 12.645277 5.493868 32 H 2.102002 2.155453 6.561485 10.086548 1.079624 33 H 3.236282 2.148571 6.267933 12.515628 3.156264 34 H 3.424205 5.170377 1.922176 8.201049 4.566897 35 H 5.111799 6.137943 3.323066 10.960110 6.171054 36 H 7.020435 9.043527 3.352766 7.712881 8.323429 37 H 7.089462 9.303529 4.082471 5.627889 8.305560 38 H 8.328062 10.575572 5.844808 3.493756 9.395584 39 H 6.984304 9.025726 4.907007 3.491800 7.886891 40 H 5.457266 7.504059 2.549799 5.635812 6.561829 41 H 4.298236 4.661203 4.933650 10.703564 4.723477 42 H 7.192895 6.308760 8.305015 14.931301 7.210535 43 H 6.764687 6.116200 7.502740 14.773920 7.024439 44 H 3.261559 3.966897 4.161314 11.118426 4.126291 45 H 2.526937 4.194605 2.883248 9.382805 3.760137 46 H 5.864100 7.128615 3.027277 9.686897 6.897628 47 H 6.766081 7.988865 3.490582 10.581711 7.870418 48 H 6.202390 7.004676 4.203043 11.366428 7.106777 11 12 13 14 15 11 C 0.000000 12 C 2.538385 0.000000 13 C 3.413361 1.562904 0.000000 14 C 4.821328 2.555247 1.577014 0.000000 15 C 5.930773 3.943741 2.591291 1.542412 0.000000 16 C 5.518360 3.020267 2.548920 1.512042 2.497176 17 C 7.322724 4.871328 4.860521 3.932290 4.691496 18 C 6.821278 4.495454 4.323336 3.689771 4.373392 19 C 10.637701 9.125080 9.002243 8.949056 9.304659 20 C 7.580215 5.498452 5.345073 4.956526 5.510815 21 C 8.571103 6.538275 6.588678 6.169605 6.801564 22 C 9.478145 7.629914 7.661413 7.370832 7.921849 23 C 9.506120 7.834171 7.703098 7.573397 7.975916 24 C 8.624846 6.994360 6.675584 6.630592 6.916450 25 C 7.623267 5.788522 5.417488 5.267161 5.603933 26 C 3.335578 2.540540 1.532837 2.557855 2.994676 27 C 3.778843 3.608872 2.544450 3.645939 3.684243 28 C 4.439828 4.751338 3.816090 4.788262 4.649296 29 C 4.740392 5.127545 4.370828 5.151790 5.063025 30 C 4.388703 4.439639 3.866132 4.446405 4.580948 31 C 3.687930 3.152292 2.577493 3.150294 3.569069 32 H 3.143295 4.486970 5.309188 6.727003 7.805171 33 H 1.078177 2.873742 3.597933 4.875925 5.906665 34 H 4.492019 2.711287 1.943307 2.476364 3.122391 35 H 4.899776 2.714307 2.170934 1.089995 2.148762 36 H 8.238106 5.823506 5.915715 4.964802 5.686355 37 H 8.791955 6.678721 6.875176 6.334739 7.075434 38 H 10.308407 8.482627 8.616826 8.296379 8.894879 39 H 8.887132 7.452406 7.016622 7.104229 7.257020 40 H 7.077081 5.307179 4.711345 4.652246 4.841886 41 H 4.081914 3.847387 2.738948 3.888888 3.871096 42 H 5.571995 6.174620 5.452801 6.199781 6.019680 43 H 5.025185 5.122715 4.714916 5.119674 5.276689 44 H 2.737433 1.088347 2.197197 2.807293 4.214881 45 H 3.311599 1.087485 2.178956 2.745315 4.216351 46 H 6.178218 4.299139 2.846107 2.186127 1.091037 47 H 6.862502 4.720445 3.533060 2.169804 1.091370 48 H 5.883852 4.243795 2.848651 2.182239 1.091109 16 17 18 19 20 16 C 0.000000 17 C 2.443650 0.000000 18 C 2.238106 1.370628 0.000000 19 C 7.754674 6.613295 5.705816 0.000000 20 C 3.608156 2.537342 1.473194 4.232689 0.000000 21 C 4.734678 3.030418 2.506914 3.718439 1.405681 22 C 5.992910 4.408560 3.780164 2.452993 2.428568 23 C 6.343514 5.210924 4.278370 1.427453 2.805235 24 C 5.561933 4.949832 3.773811 2.451844 2.429387 25 C 4.177567 3.769362 2.495530 3.718317 1.405104 26 C 3.896357 6.296602 5.804169 10.348195 6.814326 27 C 4.891111 7.265570 6.574652 10.541797 7.387485 28 C 6.143166 8.557093 7.922000 11.862442 8.758838 29 C 6.614200 9.046131 8.595642 12.939942 9.584679 30 C 5.919653 8.295360 8.028988 12.793516 9.158859 31 C 4.583981 6.939763 6.686994 11.570002 7.843755 32 H 6.886027 8.085085 7.268594 9.318102 7.437268 33 H 5.782770 7.727713 7.349561 11.518991 8.249826 34 H 2.418609 4.181123 3.175402 7.141922 3.799508 35 H 2.115707 4.265487 4.337649 9.820120 5.712789 36 H 3.499647 1.078214 2.214015 6.609009 2.941913 37 H 4.841277 2.744865 2.733001 4.580317 2.164499 38 H 6.875327 5.066394 4.649150 2.679720 3.408261 39 H 6.200755 5.885740 4.640101 2.677995 3.409457 40 H 3.807217 4.045857 2.700960 4.587006 2.155193 41 H 4.901079 7.148502 6.282689 9.762017 6.907064 42 H 7.675100 10.109435 9.666487 13.946270 10.647529 43 H 6.571843 8.870870 8.742996 13.701746 9.948672 44 H 3.414326 5.205945 5.097355 10.026032 6.241967 45 H 2.616311 4.028042 3.671147 8.296516 4.636980 46 H 2.787929 4.818907 4.223063 8.627774 5.127194 47 H 2.700316 4.493039 4.416910 9.476441 5.611732 48 H 3.450576 5.724017 5.428802 10.285683 6.558625 21 22 23 24 25 21 C 0.000000 22 C 1.385855 0.000000 23 C 2.413817 1.404754 0.000000 24 C 2.793608 2.431497 1.403394 0.000000 25 C 2.418188 2.792837 2.413285 1.387072 0.000000 26 C 8.092304 9.136018 9.089729 7.978133 6.765465 27 C 8.723410 9.630997 9.383383 8.159156 7.074781 28 C 10.101086 11.006503 10.729592 9.479800 8.421478 29 C 10.895755 11.900305 11.744994 10.544706 9.404764 30 C 10.407401 11.514154 11.522011 10.414216 9.182399 31 C 9.064139 10.196391 10.269395 9.216535 7.951862 32 H 8.192525 8.693587 8.496399 7.765844 7.208214 33 H 9.275954 10.263484 10.338391 9.431574 8.352148 34 H 5.124470 6.027923 5.887861 4.781556 3.585832 35 H 6.813358 8.086599 8.420997 7.567329 6.190540 36 H 2.934400 4.254780 5.278687 5.292406 4.295196 37 H 1.082446 2.129534 3.388370 3.875873 3.405405 38 H 2.143797 1.082522 2.161854 3.413323 3.875345 39 H 3.876325 3.413542 2.160490 1.082719 2.145718 40 H 3.399769 3.874371 3.391996 2.137774 1.081547 41 H 8.256778 9.049813 8.674029 7.401828 6.419372 42 H 11.966795 12.958939 12.772160 11.549802 10.433044 43 H 11.155128 12.313988 12.401398 11.335535 10.070343 44 H 7.208426 8.379427 8.703654 7.927776 6.681044 45 H 5.571249 6.680255 6.990236 6.275501 5.081910 46 H 6.483846 7.476766 7.361665 6.206847 4.973852 47 H 6.808149 7.969966 8.132213 7.170402 5.855372 48 H 7.863925 8.972087 8.978691 7.868742 6.583331 26 27 28 29 30 26 C 0.000000 27 C 1.398927 0.000000 28 C 2.408979 1.383820 0.000000 29 C 2.838065 2.433622 1.383959 0.000000 30 C 2.451159 2.787512 2.375471 1.391941 0.000000 31 C 1.396222 2.375939 2.711082 2.395193 1.384662 32 H 5.717437 5.738631 6.551338 7.290910 7.275663 33 H 3.159414 3.697476 4.110017 4.106495 3.617023 34 H 3.207660 3.611710 4.992459 5.888406 5.651740 35 H 2.808671 4.094060 5.057436 5.130393 4.172790 36 H 7.348810 8.339808 9.626950 10.087222 9.292997 37 H 8.398353 9.172097 10.541002 11.226229 10.613742 38 H 10.111983 10.652670 12.032379 12.899418 12.468131 39 H 8.195583 8.192004 9.454396 10.607147 10.618274 40 H 5.948896 6.142664 7.462721 8.490051 8.357463 41 H 2.151513 1.080267 2.141607 3.402978 3.867539 42 H 3.920128 3.409681 2.150760 1.082210 2.162887 43 H 3.416786 3.869368 3.371146 2.160801 1.082327 44 H 2.787170 4.040843 4.988985 5.068126 4.134714 45 H 3.477372 4.497380 5.725940 6.172593 5.476778 46 H 3.329887 3.671790 4.712973 5.389943 5.160240 47 H 4.000553 4.746736 5.632245 5.922752 5.340216 48 H 2.653908 3.224955 3.929241 4.190670 3.757669 31 32 33 34 35 31 C 0.000000 32 H 6.535466 0.000000 33 H 3.104218 4.169433 0.000000 34 H 4.454988 5.218046 5.037455 0.000000 35 H 2.895400 7.155142 4.762848 3.470427 0.000000 36 H 7.938222 8.878514 8.651031 5.222009 5.203985 37 H 9.243533 8.592337 9.441469 5.643509 6.825309 38 H 11.132407 9.425737 11.102533 7.043877 8.948837 39 H 9.500332 7.867681 9.711888 5.075683 8.104786 40 H 7.188490 6.861725 7.760990 2.823736 5.660146 41 H 3.365740 5.434017 4.265151 3.170783 4.567918 42 H 3.387090 8.069743 4.875078 6.939230 6.137139 43 H 2.137456 8.046076 4.115478 6.575402 4.644314 44 H 2.882960 5.158040 2.713744 3.677123 2.520325 45 H 4.148635 4.607474 3.805517 2.592200 2.996739 46 H 4.206499 7.678846 6.297435 2.744745 3.064660 47 H 4.373213 8.749432 6.804621 3.929005 2.486625 48 H 2.979726 8.030556 5.695463 3.795698 2.476586 36 37 38 39 40 36 H 0.000000 37 H 2.317616 0.000000 38 H 4.709640 2.448808 0.000000 39 H 6.303108 4.958576 4.309888 0.000000 40 H 4.771130 4.303671 4.956885 2.462808 0.000000 41 H 8.222809 8.813604 10.091657 7.336532 5.446707 42 H 11.147106 12.305294 13.964376 11.568875 9.496842 43 H 9.821571 11.281746 13.239132 11.589076 9.283488 44 H 6.091781 7.211505 9.181061 8.443774 6.241783 45 H 4.926527 5.659716 7.488466 6.843745 4.771877 46 H 5.825218 6.913964 8.496599 6.432447 4.104901 47 H 5.378872 6.987928 8.892461 7.588835 5.208991 48 H 6.715302 8.139268 9.955443 8.134281 5.756141 41 42 43 44 45 41 H 0.000000 42 H 4.287457 0.000000 43 H 4.949531 2.516103 0.000000 44 H 4.518054 6.068911 4.616649 0.000000 45 H 4.567204 7.231039 6.136168 1.762528 0.000000 46 H 3.557066 6.332751 5.978046 4.801205 4.494771 47 H 4.951612 6.828025 5.896858 4.872544 4.852603 48 H 3.632733 5.081901 4.428429 4.384396 4.752749 46 47 48 46 H 0.000000 47 H 1.770184 0.000000 48 H 1.773619 1.766061 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): 0.2237928 0.0704311 0.0647939 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 3097.9331863321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.42D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.043779 -0.003381 0.004053 Rot= 0.999999 -0.000028 -0.000653 0.001143 Ang= -0.15 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 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3476 3401. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3656 731. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82466798 A.U. after 13 cycles NFock= 13 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 -0.000361229 0.000806626 -0.000249716 2 9 -0.000449284 0.000068694 0.000394628 3 9 -0.001687334 0.000576981 0.000823272 4 8 -0.002257113 0.000288784 0.000583171 5 7 -0.000705745 -0.001602677 0.001155041 6 7 -0.000298043 -0.000920860 0.000407919 7 7 -0.001182192 -0.000501205 -0.000506631 8 7 -0.000274381 0.000776585 0.000526828 9 7 -0.000897098 0.000747482 -0.000828997 10 6 -0.001280916 0.000323302 -0.000900964 11 6 0.002023045 0.001696019 0.000302441 12 6 0.001386053 0.000102966 -0.000185016 13 6 0.000764078 -0.000150428 0.000251389 14 6 0.000747938 0.000136620 0.000179091 15 6 -0.000119700 -0.000256807 0.000275058 16 6 0.000291931 -0.000742258 -0.000554688 17 6 -0.000093166 -0.000128328 -0.000022897 18 6 0.000434590 -0.000099767 -0.000259105 19 6 0.001405488 -0.001272972 0.001424969 20 6 0.000412074 -0.000084425 0.000086045 21 6 0.000429979 -0.000355663 -0.000828391 22 6 0.000327251 0.000004975 -0.001093486 23 6 0.000065164 0.000108225 0.000029339 24 6 -0.001089646 0.000399203 0.000748660 25 6 -0.000646049 0.000295234 0.000228872 26 6 0.000055057 -0.000038192 -0.000501570 27 6 -0.000022483 -0.000069697 0.000155425 28 6 0.001771912 -0.000561580 -0.001121091 29 6 0.000137187 -0.000073635 -0.000101441 30 6 -0.000004833 -0.000033548 0.000134248 31 6 0.000354612 0.000279011 -0.000003962 32 1 -0.000074424 -0.000039744 -0.000058997 33 1 0.000073220 0.000072762 -0.000405601 34 1 0.001141172 -0.000245216 -0.000904235 35 1 -0.000336748 0.000576244 -0.000195781 36 1 0.000095659 -0.000028727 -0.000061082 37 1 -0.000146470 0.000200190 -0.000064595 38 1 0.000367085 -0.000161489 0.000092236 39 1 0.000099599 -0.000032407 0.000314952 40 1 -0.000253175 0.000230826 -0.000139400 41 1 -0.000005397 0.000159864 0.000179300 42 1 0.000216334 -0.000106954 0.000079847 43 1 -0.000195810 0.000024772 0.000154506 44 1 -0.000317398 0.000287460 -0.000523302 45 1 0.000044372 -0.000328441 0.000784867 46 1 0.000136514 0.000173330 0.000000144 47 1 -0.000133833 -0.000329040 0.000021962 48 1 0.000052150 -0.000172097 0.000176738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257113 RMS 0.000623899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129632 RMS 0.000433741 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= -1.14D-04 DEPred=-2.71D-04 R= 4.21D-01 Trust test= 4.21D-01 RLast= 2.29D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00365 0.00569 0.00700 Eigenvalues --- 0.00975 0.01086 0.01199 0.01387 0.01492 Eigenvalues --- 0.01595 0.01644 0.01711 0.01761 0.01804 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 0.02321 0.02431 Eigenvalues --- 0.02485 0.02512 0.02582 0.03986 0.04383 Eigenvalues --- 0.04763 0.05335 0.05363 0.05423 0.05606 Eigenvalues --- 0.05940 0.06470 0.07213 0.09698 0.12706 Eigenvalues --- 0.15435 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16367 0.16731 Eigenvalues --- 0.17716 0.18400 0.19891 0.21797 0.22022 Eigenvalues --- 0.22224 0.22570 0.23129 0.23545 0.23707 Eigenvalues --- 0.23813 0.24283 0.24654 0.24954 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25170 Eigenvalues --- 0.25876 0.26572 0.27409 0.28273 0.28458 Eigenvalues --- 0.29312 0.30506 0.32315 0.33398 0.34576 Eigenvalues --- 0.34659 0.34748 0.34785 0.34931 0.35159 Eigenvalues --- 0.35356 0.35602 0.35642 0.35647 0.35678 Eigenvalues --- 0.35725 0.35779 0.35952 0.36131 0.36176 Eigenvalues --- 0.36256 0.38207 0.41126 0.41442 0.41657 Eigenvalues --- 0.42184 0.42730 0.43284 0.45167 0.45920 Eigenvalues --- 0.46088 0.46408 0.46473 0.46836 0.46972 Eigenvalues --- 0.47890 0.48031 0.48194 0.48972 0.50340 Eigenvalues --- 0.50873 0.51381 0.53231 0.53587 0.58940 Eigenvalues --- 0.62115 0.64158 1.30721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.70510436D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35739 0.28605 0.41863 -0.06207 Iteration 1 RMS(Cart)= 0.05197358 RMS(Int)= 0.00025012 Iteration 2 RMS(Cart)= 0.00075948 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 0.00005 0.00287 -0.00129 0.00158 3.30698 R2 3.25782 0.00041 0.00091 0.00047 0.00138 3.25920 R3 2.58276 0.00058 0.00094 0.00013 0.00108 2.58384 R4 2.57772 -0.00196 -0.00514 0.00034 -0.00481 2.57292 R5 2.68250 -0.00101 -0.00373 0.00035 -0.00338 2.67912 R6 1.84778 -0.00089 -0.00316 0.00071 -0.00244 1.84533 R7 2.57217 -0.00085 0.00027 -0.00126 -0.00099 2.57118 R8 2.54537 0.00138 0.00214 0.00073 0.00287 2.54823 R9 2.75756 -0.00174 -0.00342 -0.00059 -0.00402 2.75354 R10 2.49737 0.00010 -0.00007 0.00004 -0.00003 2.49733 R11 2.57450 -0.00028 -0.00011 -0.00025 -0.00035 2.57415 R12 2.50620 -0.00213 -0.00197 -0.00138 -0.00335 2.50285 R13 2.46337 -0.00044 -0.00145 0.00037 -0.00108 2.46228 R14 2.61713 -0.00060 -0.00053 -0.00025 -0.00078 2.61634 R15 2.18714 -0.00143 -0.00060 -0.00025 -0.00085 2.18629 R16 2.04019 -0.00010 0.00013 -0.00035 -0.00022 2.03998 R17 2.03746 0.00028 0.00043 0.00008 0.00051 2.03797 R18 2.95346 -0.00069 0.00021 -0.00088 -0.00068 2.95278 R19 2.05668 0.00054 0.00033 0.00076 0.00109 2.05777 R20 2.05505 0.00083 0.00074 0.00037 0.00111 2.05616 R21 2.98013 -0.00088 -0.00196 0.00068 -0.00128 2.97885 R22 2.89664 -0.00011 0.00146 -0.00145 0.00001 2.89665 R23 2.91474 0.00017 -0.00032 0.00038 0.00006 2.91480 R24 2.85734 -0.00083 -0.00164 0.00014 -0.00150 2.85584 R25 2.05979 0.00064 0.00071 0.00029 0.00100 2.06079 R26 2.06176 0.00000 -0.00014 -0.00004 -0.00018 2.06158 R27 2.06239 0.00029 0.00013 0.00035 0.00049 2.06288 R28 2.06190 -0.00022 0.00008 -0.00020 -0.00012 2.06178 R29 2.59011 0.00025 0.00020 0.00003 0.00024 2.59035 R30 2.03753 -0.00009 0.00003 -0.00018 -0.00015 2.03738 R31 2.78393 -0.00001 -0.00009 0.00020 0.00011 2.78405 R32 2.69750 0.00093 0.00078 0.00074 0.00152 2.69902 R33 2.65635 -0.00081 -0.00060 -0.00060 -0.00120 2.65515 R34 2.65526 -0.00112 -0.00056 -0.00092 -0.00148 2.65378 R35 2.61889 0.00028 -0.00015 0.00039 0.00024 2.61913 R36 2.04553 0.00017 0.00035 0.00009 0.00044 2.04597 R37 2.65460 -0.00085 -0.00025 -0.00085 -0.00111 2.65349 R38 2.04567 0.00004 0.00023 -0.00007 0.00016 2.04583 R39 2.65203 -0.00066 -0.00040 -0.00056 -0.00096 2.65107 R40 2.62119 0.00040 -0.00017 0.00052 0.00034 2.62153 R41 2.04604 -0.00003 0.00021 -0.00015 0.00006 2.04611 R42 2.04383 0.00010 0.00014 0.00003 0.00017 2.04400 R43 2.64359 -0.00012 0.00010 -0.00030 -0.00020 2.64339 R44 2.63848 -0.00023 -0.00022 -0.00001 -0.00023 2.63824 R45 2.61504 0.00014 0.00082 -0.00029 0.00053 2.61557 R46 2.04141 -0.00001 -0.00010 0.00016 0.00006 2.04147 R47 2.61530 -0.00005 0.00078 -0.00033 0.00045 2.61575 R48 2.63039 0.00046 -0.00031 0.00062 0.00031 2.63070 R49 2.04508 -0.00008 0.00010 -0.00014 -0.00004 2.04504 R50 2.61663 -0.00013 -0.00007 -0.00006 -0.00013 2.61650 R51 2.04530 0.00009 0.00012 0.00006 0.00018 2.04548 A1 1.56083 -0.00043 -0.00098 -0.00011 -0.00110 1.55972 A2 1.86513 0.00213 0.00401 0.00263 0.00664 1.87177 A3 1.90612 0.00027 -0.00190 0.00223 0.00034 1.90646 A4 2.11709 -0.00038 -0.00146 -0.00123 -0.00268 2.11440 A5 2.25997 0.00011 0.00336 -0.00101 0.00235 2.26232 A6 1.79684 -0.00109 0.00267 -0.00466 -0.00199 1.79485 A7 1.79341 -0.00032 0.00282 -0.00360 -0.00078 1.79263 A8 1.96653 0.00019 -0.00064 0.00107 0.00042 1.96694 A9 2.00048 0.00103 -0.00303 0.00526 0.00223 2.00271 A10 2.12690 -0.00053 0.00171 -0.00279 -0.00108 2.12582 A11 2.15577 -0.00051 0.00132 -0.00246 -0.00114 2.15463 A12 1.92791 0.00010 -0.00055 0.00076 0.00021 1.92812 A13 2.14993 0.00017 -0.00104 0.00120 0.00016 2.15009 A14 2.20520 -0.00026 0.00164 -0.00197 -0.00032 2.20488 A15 1.98674 0.00028 -0.00167 0.00167 0.00001 1.98675 A16 1.89134 -0.00002 0.00242 -0.00068 0.00174 1.89308 A17 1.85476 -0.00014 0.00031 -0.00169 -0.00138 1.85338 A18 1.93145 -0.00024 -0.00254 0.00042 -0.00211 1.92934 A19 1.90735 -0.00009 0.00127 -0.00105 0.00022 1.90756 A20 1.88847 0.00021 0.00041 0.00127 0.00168 1.89015 A21 1.91202 0.00053 0.00276 -0.00062 0.00215 1.91417 A22 1.92682 0.00008 -0.00510 0.00398 -0.00113 1.92570 A23 1.86713 -0.00045 0.00178 -0.00288 -0.00111 1.86602 A24 1.90129 -0.00100 -0.00111 -0.00000 -0.00111 1.90017 A25 1.92505 0.00014 -0.00033 -0.00018 -0.00050 1.92455 A26 1.93145 0.00073 0.00206 -0.00031 0.00174 1.93319 A27 1.96063 0.00067 -0.00146 0.00141 -0.00004 1.96059 A28 1.94062 -0.00088 -0.00654 0.00298 -0.00356 1.93706 A29 1.87748 -0.00003 0.00281 -0.00192 0.00088 1.87836 A30 1.91423 0.00011 0.00098 -0.00126 -0.00024 1.91398 A31 1.88840 0.00007 0.00309 -0.00017 0.00292 1.89132 A32 1.87962 0.00006 0.00150 -0.00124 0.00025 1.87987 A33 1.93847 -0.00033 -0.00182 -0.00020 -0.00201 1.93645 A34 1.91558 0.00029 0.00136 0.00069 0.00205 1.91763 A35 1.93299 0.00016 0.00018 -0.00004 0.00014 1.93312 A36 1.89211 0.00000 0.00052 -0.00015 0.00037 1.89248 A37 1.89784 -0.00003 -0.00065 -0.00042 -0.00107 1.89677 A38 1.88558 -0.00010 0.00046 0.00012 0.00058 1.88615 A39 1.97858 0.00030 0.00076 -0.00027 0.00051 1.97910 A40 2.13595 -0.00023 -0.00157 0.00031 -0.00122 2.13474 A41 2.16797 -0.00006 0.00114 -0.00011 0.00107 2.16904 A42 1.93053 0.00013 -0.00034 0.00067 0.00033 1.93086 A43 2.10068 0.00000 0.00123 -0.00043 0.00080 2.10148 A44 2.25175 -0.00013 -0.00090 -0.00020 -0.00111 2.25064 A45 1.98820 -0.00019 0.00122 -0.00135 -0.00013 1.98807 A46 2.09102 -0.00023 -0.00117 0.00056 -0.00061 2.09041 A47 2.20386 0.00043 -0.00004 0.00078 0.00073 2.20459 A48 2.11333 0.00044 0.00070 0.00044 0.00113 2.11446 A49 2.09804 -0.00008 -0.00067 0.00041 -0.00026 2.09778 A50 2.07181 -0.00036 -0.00003 -0.00084 -0.00087 2.07094 A51 2.11028 0.00021 -0.00006 0.00049 0.00043 2.11071 A52 2.10042 -0.00027 -0.00046 -0.00060 -0.00106 2.09936 A53 2.07241 0.00006 0.00051 0.00010 0.00060 2.07301 A54 2.09019 0.00045 0.00066 0.00064 0.00130 2.09148 A55 2.09563 0.00019 0.00078 0.00051 0.00129 2.09691 A56 2.09734 -0.00064 -0.00144 -0.00115 -0.00258 2.09476 A57 2.09468 0.00035 0.00029 0.00056 0.00084 2.09552 A58 2.09472 0.00058 0.00093 0.00080 0.00173 2.09645 A59 2.09378 -0.00094 -0.00122 -0.00136 -0.00257 2.09121 A60 2.08961 0.00065 0.00099 0.00094 0.00194 2.09155 A61 2.09684 -0.00066 -0.00135 -0.00113 -0.00248 2.09436 A62 2.09672 0.00001 0.00036 0.00019 0.00055 2.09727 A63 2.11066 -0.00001 -0.00036 0.00013 -0.00022 2.11044 A64 2.08723 -0.00035 -0.00109 -0.00049 -0.00158 2.08566 A65 2.08525 0.00036 0.00145 0.00036 0.00181 2.08706 A66 2.10068 0.00008 0.00089 -0.00138 -0.00049 2.10019 A67 2.15043 -0.00047 -0.00108 0.00059 -0.00049 2.14994 A68 2.03205 0.00039 0.00018 0.00077 0.00095 2.03301 A69 2.09301 -0.00011 0.00070 -0.00049 0.00021 2.09322 A70 2.09204 -0.00011 -0.00113 0.00004 -0.00109 2.09094 A71 2.09813 0.00021 0.00044 0.00045 0.00089 2.09901 A72 2.06280 0.00028 0.00169 -0.00016 0.00153 2.06433 A73 2.07173 -0.00013 0.00015 -0.00025 -0.00010 2.07164 A74 2.14865 -0.00015 -0.00184 0.00041 -0.00143 2.14722 A75 2.05399 0.00010 0.00133 -0.00020 0.00113 2.05511 A76 2.11047 -0.00029 -0.00230 0.00005 -0.00226 2.10822 A77 2.11873 0.00020 0.00097 0.00016 0.00113 2.11985 A78 2.08091 -0.00004 -0.00029 0.00012 -0.00017 2.08073 A79 2.11506 0.00026 0.00120 0.00020 0.00140 2.11646 A80 2.08722 -0.00022 -0.00090 -0.00033 -0.00123 2.08599 A81 2.08218 -0.00010 0.00016 0.00028 0.00044 2.08262 A82 2.04324 0.00029 -0.00008 0.00032 0.00025 2.04349 A83 2.15776 -0.00019 -0.00009 -0.00061 -0.00069 2.15707 A84 3.14176 -0.00003 -0.00091 0.00230 0.00139 3.14315 A85 3.14588 -0.00023 -0.00286 -0.00159 -0.00445 3.14144 D1 0.00585 -0.00030 -0.00423 -0.00272 -0.00694 -0.00109 D2 3.10929 0.00010 0.00975 -0.00446 0.00530 3.11459 D3 0.00316 0.00022 0.00234 0.00260 0.00494 0.00811 D4 -3.11777 0.00010 0.00281 0.00093 0.00374 -3.11403 D5 1.33288 -0.00021 -0.02413 0.00442 -0.01970 1.31318 D6 -0.76089 0.00065 -0.02130 0.00233 -0.01898 -0.77987 D7 -2.86361 -0.00001 -0.02195 0.00219 -0.01976 -2.88337 D8 -0.00441 0.00006 0.00100 0.00035 0.00135 -0.00306 D9 3.14037 0.00007 -0.00289 0.00259 -0.00031 3.14005 D10 0.00319 0.00001 -0.00013 -0.00046 -0.00059 0.00260 D11 -3.12143 -0.00014 -0.00396 -0.00024 -0.00421 -3.12564 D12 3.14126 -0.00001 0.00419 -0.00294 0.00124 -3.14068 D13 0.01664 -0.00016 0.00035 -0.00272 -0.00238 0.01426 D14 -1.62849 -0.00002 -0.01085 0.00582 -0.00503 -1.63352 D15 2.49778 0.00011 -0.00823 0.00462 -0.00361 2.49417 D16 0.47168 -0.00005 -0.01005 0.00435 -0.00570 0.46598 D17 1.51700 -0.00001 -0.01562 0.00855 -0.00706 1.50993 D18 -0.63992 0.00013 -0.01299 0.00735 -0.00564 -0.64556 D19 -2.66602 -0.00004 -0.01482 0.00708 -0.00773 -2.67375 D20 0.00434 -0.00011 -0.00158 -0.00012 -0.00170 0.00263 D21 3.13684 0.00003 -0.00035 0.00060 0.00025 3.13709 D22 -0.00252 0.00011 0.00152 -0.00015 0.00137 -0.00115 D23 -3.13486 -0.00003 0.00027 -0.00089 -0.00062 -3.13548 D24 -0.00050 -0.00006 -0.00078 0.00036 -0.00042 -0.00092 D25 3.12345 0.00009 0.00318 0.00018 0.00335 3.12680 D26 -0.01322 0.00029 0.00491 0.00204 0.00695 -0.00628 D27 -3.11585 -0.00011 -0.00935 0.00381 -0.00552 -3.12137 D28 0.01594 -0.00012 -0.00308 0.00001 -0.00306 0.01288 D29 -3.14079 -0.00012 -0.00262 -0.00100 -0.00362 3.13878 D30 0.95686 -0.00006 0.00562 -0.01543 -0.00982 0.94704 D31 3.06618 -0.00026 0.00035 -0.01094 -0.01058 3.05560 D32 -1.09389 0.00009 0.00198 -0.01144 -0.00946 -1.10335 D33 3.09184 -0.00007 0.00566 -0.01479 -0.00914 3.08270 D34 -1.08202 -0.00027 0.00039 -0.01029 -0.00990 -1.09192 D35 1.04109 0.00008 0.00201 -0.01079 -0.00878 1.03231 D36 -1.11348 -0.00000 0.00541 -0.01363 -0.00822 -1.12170 D37 0.99585 -0.00020 0.00014 -0.00913 -0.00898 0.98686 D38 3.11896 0.00014 0.00176 -0.00963 -0.00787 3.11110 D39 -1.13067 0.00062 0.03386 0.00757 0.04143 -1.08923 D40 1.02213 0.00061 0.02928 0.00918 0.03844 1.06057 D41 3.07621 0.00017 0.02910 0.00819 0.03729 3.11350 D42 3.05229 0.00056 0.03429 0.00588 0.04019 3.09248 D43 -1.07809 0.00055 0.02971 0.00750 0.03720 -1.04089 D44 0.97599 0.00010 0.02954 0.00650 0.03604 1.01203 D45 0.93307 0.00058 0.03413 0.00631 0.04044 0.97352 D46 3.08587 0.00056 0.02955 0.00792 0.03745 3.12332 D47 -1.14323 0.00012 0.02937 0.00692 0.03630 -1.10694 D48 -0.01337 -0.00011 -0.00609 0.01353 0.00744 -0.00594 D49 3.13364 0.00001 -0.00550 0.01799 0.01249 -3.13705 D50 2.06491 0.00034 -0.00190 0.01097 0.00908 2.07399 D51 -1.07126 0.00046 -0.00131 0.01544 0.01413 -1.05713 D52 -2.11314 -0.00035 -0.00217 0.01065 0.00849 -2.10465 D53 1.03388 -0.00023 -0.00158 0.01512 0.01354 1.04741 D54 1.04739 -0.00042 -0.00921 -0.00084 -0.01005 1.03734 D55 3.13939 -0.00044 -0.00883 -0.00071 -0.00954 3.12985 D56 -1.06335 -0.00027 -0.00729 -0.00015 -0.00744 -1.07079 D57 -1.12011 0.00015 -0.00048 -0.00476 -0.00524 -1.12536 D58 0.97189 0.00014 -0.00010 -0.00463 -0.00474 0.96715 D59 3.05233 0.00030 0.00144 -0.00407 -0.00264 3.04970 D60 3.11728 -0.00001 -0.00461 -0.00248 -0.00708 3.11019 D61 -1.07390 -0.00003 -0.00423 -0.00235 -0.00658 -1.08048 D62 1.00654 0.00013 -0.00269 -0.00179 -0.00447 1.00207 D63 2.35257 -0.00042 0.00113 -0.00881 -0.00768 2.34489 D64 -0.83138 0.00002 0.01664 -0.01075 0.00590 -0.82548 D65 -1.75150 -0.00010 -0.00458 -0.00581 -0.01040 -1.76190 D66 1.34773 0.00035 0.01093 -0.00775 0.00318 1.35091 D67 0.29979 0.00007 0.00051 -0.00741 -0.00690 0.29288 D68 -2.88417 0.00052 0.01603 -0.00935 0.00668 -2.87749 D69 -0.01117 -0.00011 -0.00019 -0.00205 -0.00224 -0.01341 D70 -3.13646 -0.00010 -0.00067 -0.00096 -0.00163 -3.13809 D71 3.10748 0.00002 -0.00067 -0.00020 -0.00088 3.10661 D72 -0.01781 0.00004 -0.00115 0.00089 -0.00026 -0.01808 D73 2.86428 0.00007 -0.00645 0.00445 -0.00200 2.86229 D74 -0.27995 0.00007 -0.00660 0.00432 -0.00228 -0.28222 D75 -0.29448 0.00006 -0.00592 0.00329 -0.00263 -0.29712 D76 2.84447 0.00005 -0.00607 0.00316 -0.00292 2.84156 D77 3.12939 -0.00001 -0.00127 0.00033 -0.00094 3.12845 D78 -0.02580 -0.00006 -0.00250 -0.00042 -0.00292 -0.02872 D79 -0.00961 -0.00000 -0.00112 0.00046 -0.00066 -0.01027 D80 3.11839 -0.00005 -0.00236 -0.00029 -0.00264 3.11575 D81 -3.13179 0.00002 0.00122 -0.00002 0.00120 -3.13059 D82 0.00063 0.00005 0.00190 0.00010 0.00200 0.00263 D83 0.00723 0.00001 0.00107 -0.00014 0.00093 0.00815 D84 3.13965 0.00004 0.00175 -0.00002 0.00173 3.14138 D85 0.00612 -0.00002 0.00021 -0.00051 -0.00031 0.00582 D86 3.13945 -0.00003 -0.00020 -0.00060 -0.00080 3.13865 D87 -3.12209 0.00003 0.00143 0.00023 0.00166 -3.12043 D88 0.01124 0.00002 0.00102 0.00014 0.00116 0.01240 D89 3.13893 0.00002 0.00096 -0.00005 0.00090 3.13984 D90 -0.00012 0.00003 0.00078 0.00026 0.00104 0.00091 D91 0.00561 0.00003 0.00135 0.00003 0.00138 0.00699 D92 -3.13344 0.00004 0.00117 0.00034 0.00151 -3.13193 D93 -3.14127 -0.00001 -0.00101 0.00037 -0.00064 3.14127 D94 0.00428 -0.00004 -0.00135 -0.00015 -0.00149 0.00279 D95 -0.00222 -0.00002 -0.00083 0.00005 -0.00078 -0.00300 D96 -3.13985 -0.00005 -0.00117 -0.00046 -0.00163 -3.14148 D97 -0.00141 -0.00001 -0.00010 -0.00011 -0.00021 -0.00162 D98 -3.13384 -0.00003 -0.00077 -0.00023 -0.00100 -3.13484 D99 3.13622 0.00002 0.00023 0.00040 0.00063 3.13685 D100 0.00379 -0.00000 -0.00044 0.00028 -0.00015 0.00363 D101 -3.13424 0.00003 0.00017 0.00155 0.00172 -3.13252 D102 0.01191 -0.00002 -0.00190 0.00190 0.00000 0.01191 D103 0.00228 -0.00008 -0.00038 -0.00262 -0.00300 -0.00072 D104 -3.13475 -0.00013 -0.00246 -0.00227 -0.00473 -3.13947 D105 -0.00400 -0.00009 -0.00251 0.00047 -0.00204 -0.00605 D106 3.13581 -0.00003 -0.00075 -0.00160 -0.00235 3.13346 D107 -3.14037 0.00003 -0.00195 0.00478 0.00283 -3.13754 D108 -0.00056 0.00008 -0.00019 0.00271 0.00252 0.00197 D109 3.13908 0.00005 0.00055 0.00113 0.00168 3.14075 D110 -0.00270 0.00004 0.00094 0.00081 0.00175 -0.00095 D111 -0.00710 0.00009 0.00263 0.00078 0.00340 -0.00369 D112 3.13431 0.00008 0.00302 0.00046 0.00348 3.13779 D113 -3.14059 0.00001 -0.00049 0.00079 0.00031 -3.14028 D114 0.00156 -0.00002 -0.00036 -0.00047 -0.00083 0.00073 D115 0.00119 0.00002 -0.00088 0.00111 0.00023 0.00142 D116 -3.13985 -0.00001 -0.00075 -0.00015 -0.00091 -3.14075 D117 0.00060 -0.00002 0.00029 -0.00108 -0.00080 -0.00020 D118 -3.14089 -0.00001 0.00084 -0.00163 -0.00080 3.14149 D119 -3.14156 0.00001 0.00016 0.00019 0.00035 -3.14121 D120 0.00014 0.00002 0.00071 -0.00036 0.00034 0.00048 D121 3.13895 0.00002 0.00196 -0.00288 -0.00093 3.13802 D122 -0.00090 -0.00003 0.00023 -0.00086 -0.00063 -0.00153 D123 -0.00274 0.00001 0.00142 -0.00234 -0.00093 -0.00366 D124 3.14059 -0.00005 -0.00031 -0.00032 -0.00062 3.13997 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.195941 0.001800 NO RMS Displacement 0.052100 0.001200 NO Predicted change in Energy=-1.374783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948933 8.016418 6.735295 2 9 0 -1.988396 10.826515 2.743883 3 9 0 2.408206 9.294335 -0.071342 4 8 0 1.115163 8.447454 4.475314 5 7 0 1.110436 11.282370 5.069352 6 7 0 2.111672 11.096171 5.971639 7 7 0 2.642420 12.764522 4.541942 8 7 0 -0.478148 7.370433 6.514362 9 7 0 3.734535 4.087019 11.981312 10 6 0 3.002856 12.003609 5.612754 11 6 0 1.449003 12.282111 4.230155 12 6 0 -0.096739 10.467084 5.104188 13 6 0 -0.038992 9.213406 4.173326 14 6 0 -1.340989 8.353001 4.395473 15 6 0 -1.399551 7.126701 3.461722 16 6 0 -1.453368 7.902839 5.833734 17 6 0 -2.164341 7.294111 8.090752 18 6 0 -0.851941 7.023953 7.801646 19 6 0 2.961037 4.585031 11.279754 20 6 0 0.131456 6.405081 8.707408 21 6 0 -0.093868 6.344701 10.092952 22 6 0 0.827173 5.747661 10.939225 23 6 0 2.007518 5.199539 10.411937 24 6 0 2.248738 5.260162 9.031276 25 6 0 1.318441 5.858033 8.193678 26 6 0 0.083364 9.645428 2.707726 27 6 0 1.199789 9.272197 1.952082 28 6 0 1.306959 9.675913 0.632512 29 6 0 0.347781 10.447272 -0.000716 30 6 0 -0.769292 10.827621 0.737822 31 6 0 -0.875690 10.424852 2.058259 32 1 0 3.936150 12.124633 6.141578 33 1 0 0.808706 12.626723 3.433722 34 1 0 0.938723 7.975589 5.311842 35 1 0 -2.198911 8.990612 4.179455 36 1 0 -2.712671 7.098383 8.998164 37 1 0 -0.988750 6.779415 10.520039 38 1 0 0.641849 5.710677 12.005211 39 1 0 3.157878 4.838345 8.621532 40 1 0 1.505728 5.896894 7.129088 41 1 0 1.974081 8.667196 2.400961 42 1 0 0.468140 10.741991 -1.035020 43 1 0 -1.553878 11.430788 0.299355 44 1 0 -0.946048 11.097115 4.844391 45 1 0 -0.214575 10.143426 6.136303 46 1 0 -0.540185 6.473788 3.620935 47 1 0 -2.308518 6.554628 3.657077 48 1 0 -1.413379 7.437265 2.415904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975002 0.000000 3 F 8.755702 5.440880 0.000000 4 O 4.670137 4.276665 4.802213 0.000000 5 N 5.469943 3.901073 5.662440 2.896489 0.000000 6 N 5.973088 5.225101 6.312857 3.201206 1.360612 7 N 7.656272 5.332292 5.777494 4.579740 2.195885 8 N 2.563375 5.333092 7.443382 2.802915 4.462612 9 N 9.361069 12.786823 13.196278 9.067221 10.316693 10 C 7.251316 5.876102 6.324771 4.183705 2.096837 11 C 6.619191 4.017894 5.324449 3.856960 1.348466 12 C 4.098937 3.046079 5.868237 2.437846 1.457112 13 C 4.057612 2.906133 4.900259 1.417727 2.530743 14 C 2.858940 3.043873 5.907200 2.459263 3.878763 15 C 3.729405 3.814533 5.628516 3.015882 5.114107 16 C 1.749979 4.287344 7.191519 2.956224 4.310290 17 C 1.724696 6.410760 9.567072 5.015649 5.979902 18 C 2.553325 6.428995 8.818567 4.118292 5.426828 19 C 8.206965 11.675363 12.301647 8.039027 9.319235 20 C 3.996803 7.720524 9.518289 4.800998 6.162937 21 C 4.713799 8.813893 10.875366 6.118919 7.146151 22 C 6.089274 10.044193 11.675236 7.010988 8.072709 23 C 6.783724 10.316455 11.261751 6.825595 8.145477 24 C 6.315399 9.405791 9.957792 5.674558 7.297914 25 C 4.999599 8.082157 9.017002 4.535709 6.263235 26 C 5.298095 2.385050 3.640244 2.371523 3.051514 27 C 6.455076 3.634196 2.356906 2.655949 3.710277 28 C 7.623024 4.079355 1.361528 4.038938 4.722803 29 C 7.883604 3.624137 2.362119 4.962156 5.194672 30 C 6.973046 2.347444 3.619698 4.815103 4.743662 31 C 5.654516 1.367307 4.073972 3.703478 3.707656 32 H 8.039546 6.951956 6.996111 4.925043 3.137473 33 H 6.802584 3.397117 5.093985 4.317999 2.138601 34 H 4.140260 4.825994 5.733859 0.976507 3.320103 35 H 2.836177 2.340027 6.275911 3.371296 4.122602 36 H 2.453403 7.317074 10.644319 6.076880 6.896191 37 H 4.438106 8.823090 11.403573 6.614189 7.375172 38 H 6.781016 10.902394 12.720289 8.025791 8.908955 39 H 7.138010 9.843225 9.797138 5.864254 7.637765 40 H 4.948885 7.465929 8.012694 3.701407 5.779456 41 H 6.591360 4.525647 2.587287 2.255874 3.834753 42 H 8.915320 4.507973 2.605426 6.003942 6.161811 43 H 7.417912 2.555321 4.516632 5.784695 5.465663 44 H 4.132524 2.360477 6.218156 3.377204 2.077030 45 H 3.515632 3.888646 6.792260 2.720920 2.047250 46 H 4.228595 4.670415 5.502854 2.713946 5.286296 47 H 3.467332 4.380117 6.607162 3.996735 6.002942 48 H 4.620659 3.453293 4.923374 3.413968 5.309921 6 7 8 9 10 6 N 0.000000 7 N 2.260336 0.000000 8 N 4.569775 6.536404 0.000000 9 N 9.374330 11.481985 7.642973 0.000000 10 C 1.321533 1.362183 5.864862 10.186573 0.000000 11 C 2.208698 1.324453 5.749443 11.509284 2.098476 12 C 2.454649 3.619023 3.423932 10.133051 3.496718 13 C 3.376994 4.465005 3.011620 10.073926 4.371501 14 C 4.682964 5.945630 2.489905 10.074944 5.803249 15 C 5.863878 7.020642 3.197968 10.401053 6.913201 16 C 4.788100 6.486922 1.302984 8.903232 6.059957 17 C 6.101688 8.100888 2.309562 7.760066 7.417531 18 C 5.358628 7.469294 1.384510 6.865198 6.666909 19 C 8.443486 10.602060 6.503492 1.156935 9.335520 20 C 5.780313 8.006155 2.472442 5.392035 7.011799 21 C 6.665290 8.917122 3.742472 4.829047 7.853986 22 C 7.411708 9.667299 4.890466 3.506627 8.499516 23 C 7.382234 9.596297 5.107093 2.585194 8.385596 24 C 6.590840 8.753543 4.268958 3.505220 7.597964 25 C 5.744978 7.923868 2.887072 4.829096 6.875066 26 C 4.107532 4.431914 4.470054 11.411677 4.745908 27 C 4.507244 4.580927 5.219826 11.571364 4.910416 28 C 5.583096 5.158158 6.564907 12.881153 5.753003 29 C 6.261102 5.592025 7.252264 13.981842 6.401769 30 C 5.980377 5.464677 6.738348 13.861322 6.275111 31 C 4.968857 4.901003 5.417044 12.644733 5.492725 32 H 2.101269 2.154537 6.498262 9.937121 1.079509 33 H 3.237488 2.147009 6.226951 12.431746 3.154480 34 H 3.398407 5.140934 1.954429 8.210930 4.536092 35 H 5.121175 6.149169 3.322318 10.959926 6.179877 36 H 6.958193 8.979979 3.352070 7.715824 8.257692 37 H 6.995352 9.205679 4.081111 5.629719 8.204057 38 H 8.219972 10.462285 5.844536 3.493071 9.275713 39 H 6.875818 8.929335 4.906354 3.490722 7.772888 40 H 5.360909 7.426284 2.546560 5.638023 6.467815 41 H 4.320716 4.671033 4.961359 10.763844 4.744011 42 H 7.205547 6.318278 8.322021 14.979415 7.225606 43 H 6.761880 6.114515 7.501333 14.777225 7.023116 44 H 3.258886 3.968478 4.110461 11.044679 4.123827 45 H 2.519179 4.192201 2.811031 9.297293 3.753165 46 H 5.824482 7.109891 3.029809 9.688436 6.862901 47 H 6.746918 7.991092 3.489967 10.578302 7.856638 48 H 6.201357 7.024899 4.204342 11.367594 7.111574 11 12 13 14 15 11 C 0.000000 12 C 2.539207 0.000000 13 C 3.410910 1.562546 0.000000 14 C 4.821752 2.553387 1.576338 0.000000 15 C 5.939949 3.943751 2.590721 1.542443 0.000000 16 C 5.493017 2.991326 2.544602 1.511248 2.496343 17 C 7.269154 4.823101 4.852528 3.931189 4.694768 18 C 6.760037 4.438666 4.315007 3.688841 4.375542 19 C 10.546474 9.060140 8.995739 8.949767 9.305720 20 C 7.504745 5.434623 5.336069 4.955327 5.511981 21 C 8.485615 6.471616 6.578331 6.168455 6.803641 22 C 9.386017 7.561363 7.651079 7.369492 7.922947 23 C 9.417494 7.768341 7.695427 7.573286 7.976688 24 C 8.543892 6.930752 6.667947 6.628911 6.914760 25 C 7.549526 5.726346 5.409656 5.265339 5.602536 26 C 3.336893 2.539801 1.532840 2.558835 3.018531 27 C 3.783029 3.611719 2.544005 3.642888 3.693066 28 C 4.444713 4.753126 3.816132 4.787650 4.672056 29 C 4.741264 5.124259 4.369742 5.154065 5.105667 30 C 4.385517 4.432547 3.865452 4.452976 4.638283 31 C 3.683848 3.144238 2.577047 3.157790 3.622421 32 H 3.140739 4.481946 5.305753 6.717313 7.786569 33 H 1.078445 2.876513 3.593931 4.879637 5.926839 34 H 4.469514 2.706076 1.945337 2.485811 3.100174 35 H 4.913635 2.730244 2.171388 1.090524 2.151344 36 H 8.180737 5.775317 5.907701 4.963904 5.690103 37 H 8.705454 6.612566 6.863462 6.333289 7.078786 38 H 10.212088 8.413860 8.606455 8.295881 8.897395 39 H 8.809886 7.392357 7.010540 7.102970 7.254679 40 H 7.012704 5.249263 4.703396 4.648538 4.837628 41 H 4.085250 3.851666 2.737167 3.881557 3.857425 42 H 5.572803 6.171268 5.451663 6.202457 6.064592 43 H 5.019286 5.112573 4.713737 5.127990 5.343178 44 H 2.741855 1.088925 2.195777 2.808499 4.228667 45 H 3.312833 1.088072 2.179231 2.739512 4.202164 46 H 6.169654 4.282885 2.839337 2.184637 1.090942 47 H 6.873968 4.721590 3.533605 2.171517 1.091628 48 H 5.912467 4.259134 2.851692 2.182317 1.091044 16 17 18 19 20 16 C 0.000000 17 C 2.443392 0.000000 18 C 2.237595 1.370752 0.000000 19 C 7.755898 6.616520 5.708272 0.000000 20 C 3.607346 2.537976 1.473254 4.235100 0.000000 21 C 4.734656 3.032662 2.507218 3.719863 1.405044 22 C 5.992637 4.410721 3.780575 2.453782 2.428421 23 C 6.343935 5.213400 4.280025 1.428259 2.806842 24 C 5.560000 4.949424 3.773216 2.453329 2.428706 25 C 4.175344 3.768645 2.494718 3.720553 1.404320 26 C 3.894880 6.289502 5.804735 10.361867 6.818970 27 C 4.897102 7.274164 6.594057 10.586641 7.415937 28 C 6.149464 8.564359 7.942935 11.917080 8.791137 29 C 6.615065 9.040190 8.604376 12.978596 9.602995 30 C 5.915288 8.276318 8.023237 12.806936 9.158848 31 C 4.576950 6.917595 6.674816 11.569785 7.834799 32 H 6.853117 8.021796 7.190172 9.175908 7.332970 33 H 5.761260 7.678782 7.295720 11.439473 8.184085 34 H 2.449442 4.220872 3.211107 7.155529 3.827276 35 H 2.115590 4.263514 4.336167 9.820817 5.711211 36 H 3.499516 1.078133 2.213484 6.611622 2.941813 37 H 4.841426 2.747428 2.732797 4.581845 2.163474 38 H 6.876237 5.070006 4.650383 2.678059 3.408549 39 H 6.198914 5.885450 4.639800 2.677509 3.408998 40 H 3.802369 4.043071 2.698370 4.589873 2.153595 41 H 4.910761 7.168376 6.313005 9.821970 6.948647 42 H 7.676768 10.104333 9.677452 13.992010 10.669445 43 H 6.563983 8.842547 8.729105 13.704670 9.939488 44 H 3.382243 5.146449 5.034367 9.954216 6.172446 45 H 2.578059 3.967374 3.593148 8.211903 4.550334 46 H 2.787933 4.825980 4.228264 8.630380 5.131085 47 H 2.699406 4.497232 4.418069 9.473791 5.610854 48 H 3.449627 5.726111 5.430678 10.287788 6.560103 21 22 23 24 25 21 C 0.000000 22 C 1.385983 0.000000 23 C 2.414326 1.404167 0.000000 24 C 2.791269 2.428739 1.402886 0.000000 25 C 2.416340 2.791335 2.414356 1.387253 0.000000 26 C 8.091216 9.138020 9.100724 7.994166 6.779783 27 C 8.747430 9.660742 9.423806 8.204371 7.115344 28 C 10.127151 11.040366 10.778027 9.535462 8.470394 29 C 10.904506 11.916310 11.777808 10.587569 9.442002 30 C 10.395731 11.507533 11.531456 10.434869 9.200284 31 C 9.045173 10.180737 10.266485 9.222745 7.956973 32 H 8.078490 8.564398 8.361371 7.636666 7.094631 33 H 9.199118 10.181081 10.261369 9.363361 8.290487 34 H 5.156069 6.053391 5.904214 4.787888 3.596277 35 H 6.811864 8.085073 8.420814 7.565580 6.188603 36 H 2.936788 4.257072 5.280582 5.291099 4.293662 37 H 1.082679 2.130213 3.388999 3.873742 3.403532 38 H 2.144762 1.082608 2.159823 3.410183 3.873922 39 H 3.874020 3.410387 2.158550 1.082753 2.146241 40 H 3.397606 3.872964 3.393405 2.139114 1.081637 41 H 8.296813 9.096209 8.729347 7.459517 6.471231 42 H 11.978471 12.979013 12.810983 11.599625 10.475922 43 H 11.131686 12.295290 12.400658 11.348258 10.080980 44 H 7.131552 8.301082 8.631484 7.861722 6.617674 45 H 5.486342 6.593636 6.903678 6.188299 4.994750 46 H 6.488672 7.480260 7.364252 6.206671 4.974297 47 H 6.809495 7.969531 8.129733 7.164233 5.849857 48 H 7.865868 8.973396 8.980340 7.868547 6.583274 26 27 28 29 30 26 C 0.000000 27 C 1.398823 0.000000 28 C 2.409279 1.384101 0.000000 29 C 2.836992 2.433133 1.384195 0.000000 30 C 2.450535 2.787661 2.376624 1.392104 0.000000 31 C 1.396099 2.376447 2.712493 2.395154 1.384593 32 H 5.725536 5.759856 6.577133 7.308742 7.281758 33 H 3.152984 3.687960 4.099062 4.093631 3.604819 34 H 3.209583 3.610725 4.992277 5.889117 5.654473 35 H 2.793484 4.073284 5.034041 5.106988 4.154907 36 H 7.339950 8.347460 9.632508 10.077760 9.269152 37 H 8.390214 9.187685 10.555717 11.221665 10.589046 38 H 10.111252 10.679941 12.062494 12.909845 12.455059 39 H 8.217895 8.244679 9.521156 10.663014 10.651149 40 H 5.968507 6.187702 7.518377 8.537030 8.386660 41 H 2.150780 1.080299 2.142422 3.403171 3.867760 42 H 3.919011 3.408575 2.149606 1.082188 2.163687 43 H 3.415892 3.869587 3.372680 2.161863 1.082423 44 H 2.780723 4.037375 4.983551 5.056812 4.119197 45 H 3.477343 4.501908 5.729341 6.170216 5.469866 46 H 3.358879 3.693734 4.753548 5.449166 5.226920 47 H 4.021867 4.753988 5.653502 5.965572 5.399050 48 H 2.683539 3.226569 3.948704 4.242862 3.837358 31 32 33 34 35 31 C 0.000000 32 H 6.535790 0.000000 33 H 3.094725 4.167192 0.000000 34 H 4.458339 5.185325 5.017697 0.000000 35 H 2.882261 7.163169 4.777362 3.486735 0.000000 36 H 7.912153 8.810794 8.598003 5.262237 5.202349 37 H 9.214321 8.485099 9.361503 5.680783 6.823261 38 H 11.111626 9.293732 11.014988 7.072422 8.948204 39 H 9.516054 7.736011 9.648358 5.071587 8.103614 40 H 7.203253 6.757726 7.709226 2.818661 5.656481 41 H 3.365708 5.458553 4.254708 3.165993 4.547692 42 H 3.387453 8.089645 4.861878 6.939531 6.113203 43 H 2.136724 8.046949 4.103208 6.578487 4.628791 44 H 2.866953 5.155031 2.721920 3.676247 2.539520 45 H 4.140859 4.599318 3.810225 2.590241 3.015929 46 H 4.262092 7.636967 6.301838 2.702174 3.065570 47 H 4.425816 8.728893 6.829152 3.911771 2.493775 48 H 3.056582 8.029292 5.736208 3.769435 2.477915 36 37 38 39 40 36 H 0.000000 37 H 2.321583 0.000000 38 H 4.713901 2.450876 0.000000 39 H 6.301822 4.956471 4.305885 0.000000 40 H 4.767800 4.301141 4.955557 2.465261 0.000000 41 H 8.243173 8.846553 10.136936 7.399796 5.499919 42 H 11.138143 12.302192 13.978267 11.633432 9.550090 43 H 9.786818 11.243532 13.212417 11.615489 9.307547 44 H 6.030310 7.131432 9.100136 8.383388 6.186545 45 H 4.868574 5.579700 7.404513 6.759711 4.688081 46 H 5.833045 6.920423 8.501508 6.430888 4.101915 47 H 5.383886 6.992322 8.894283 7.581090 5.199610 48 H 6.717824 8.141873 9.957906 8.133917 5.753958 41 42 43 44 45 41 H 0.000000 42 H 4.287027 0.000000 43 H 4.949817 2.518642 0.000000 44 H 4.516858 6.057518 4.597624 0.000000 45 H 4.574085 7.228573 6.125438 1.764543 0.000000 46 H 3.552591 6.396264 6.052464 4.799659 4.460869 47 H 4.937755 6.874563 5.968310 4.888786 4.838454 48 H 3.603864 5.135192 4.521918 4.417064 4.754137 46 47 48 46 H 0.000000 47 H 1.770549 0.000000 48 H 1.772810 1.766588 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): 0.2259114 0.0706942 0.0648142 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 3100.5178895490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.004426 0.002132 0.001543 Rot= 1.000000 0.000113 -0.000082 -0.000050 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3540 3369. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2214 1162. Error on total polarization charges = 0.02051 SCF Done: E(RB3LYP) = -1795.82479881 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 -0.000033356 0.000051839 -0.000126320 2 9 -0.000212206 -0.000149454 0.000097735 3 9 -0.000366942 0.000133278 0.000172303 4 8 -0.000713292 -0.000373081 0.000706253 5 7 -0.000370180 -0.000654293 0.000157867 6 7 -0.000047081 0.000033672 -0.000143170 7 7 -0.000296276 -0.000282464 0.000099435 8 7 0.000100220 -0.000027513 -0.000300119 9 7 -0.000377384 0.000183097 -0.000228379 10 6 0.000138239 0.000196682 -0.000113886 11 6 0.000234727 0.000384522 0.000156141 12 6 0.000378669 0.000093540 0.000056728 13 6 -0.000059742 0.000085223 0.000156262 14 6 0.000440729 0.000140920 0.000036289 15 6 0.000010320 0.000005115 0.000078293 16 6 -0.000006486 -0.000093785 0.000076944 17 6 -0.000035139 0.000118730 0.000096141 18 6 0.000165355 -0.000080556 -0.000199520 19 6 0.000609776 -0.000291117 0.000349364 20 6 0.000116911 -0.000033114 -0.000001346 21 6 0.000133291 -0.000127480 -0.000231926 22 6 0.000061956 0.000015903 -0.000361723 23 6 -0.000055014 -0.000007472 0.000060316 24 6 -0.000330453 0.000117729 0.000215113 25 6 -0.000174992 0.000112168 0.000086900 26 6 0.000015856 -0.000110852 -0.000130096 27 6 0.000029913 -0.000139567 -0.000059101 28 6 0.000268281 -0.000083398 -0.000229465 29 6 0.000147422 -0.000034264 -0.000072353 30 6 -0.000030275 -0.000032547 0.000067514 31 6 0.000012988 0.000073892 -0.000054469 32 1 0.000025186 0.000002996 0.000011271 33 1 0.000065891 0.000036754 -0.000140676 34 1 0.000198917 0.000349342 -0.000310265 35 1 -0.000118358 0.000285784 -0.000185471 36 1 0.000008553 0.000029008 -0.000009625 37 1 -0.000045149 0.000057101 -0.000007832 38 1 0.000102622 -0.000049859 0.000035525 39 1 0.000036417 -0.000012011 0.000084764 40 1 -0.000059543 0.000052668 -0.000022486 41 1 -0.000014221 0.000088709 0.000048048 42 1 0.000048557 -0.000031475 0.000031316 43 1 -0.000059666 0.000007465 0.000041686 44 1 -0.000021820 0.000028849 -0.000152147 45 1 0.000031702 -0.000047139 0.000162557 46 1 0.000017854 0.000040550 -0.000009980 47 1 -0.000033713 -0.000080218 0.000008476 48 1 0.000060939 0.000016124 -0.000002889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713292 RMS 0.000189637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799946 RMS 0.000150677 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= -1.31D-04 DEPred=-1.37D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.2426D-01 3.9771D-01 Trust test= 9.52D-01 RLast= 1.33D-01 DXMaxT set to 3.98D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00568 0.00664 0.00764 Eigenvalues --- 0.00980 0.01098 0.01214 0.01464 0.01573 Eigenvalues --- 0.01626 0.01677 0.01761 0.01815 0.01898 Eigenvalues --- 0.02021 0.02055 0.02074 0.02116 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02160 0.02187 Eigenvalues --- 0.02191 0.02195 0.02200 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02320 0.02433 Eigenvalues --- 0.02476 0.02518 0.02714 0.03991 0.04385 Eigenvalues --- 0.04907 0.05329 0.05363 0.05434 0.05590 Eigenvalues --- 0.05929 0.06526 0.07443 0.09697 0.12809 Eigenvalues --- 0.15582 0.15765 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16162 0.16811 Eigenvalues --- 0.17486 0.18786 0.20598 0.21852 0.21986 Eigenvalues --- 0.22352 0.22726 0.22934 0.23473 0.23627 Eigenvalues --- 0.23764 0.24032 0.24495 0.24694 0.24975 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25220 Eigenvalues --- 0.25483 0.26561 0.27085 0.28318 0.28986 Eigenvalues --- 0.29363 0.30705 0.32091 0.34452 0.34601 Eigenvalues --- 0.34664 0.34746 0.34795 0.35000 0.35187 Eigenvalues --- 0.35540 0.35585 0.35645 0.35674 0.35679 Eigenvalues --- 0.35724 0.35777 0.35978 0.36119 0.36229 Eigenvalues --- 0.36586 0.37255 0.40846 0.41450 0.42171 Eigenvalues --- 0.42189 0.42723 0.43272 0.44957 0.45170 Eigenvalues --- 0.46185 0.46371 0.46427 0.46737 0.46960 Eigenvalues --- 0.47837 0.47921 0.48204 0.48866 0.50212 Eigenvalues --- 0.50963 0.51448 0.53154 0.53761 0.58570 Eigenvalues --- 0.62022 0.64266 1.30263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.87151588D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51708 0.33040 0.08855 -0.14517 0.20915 Iteration 1 RMS(Cart)= 0.01912997 RMS(Int)= 0.00006565 Iteration 2 RMS(Cart)= 0.00012247 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30698 -0.00012 0.00026 -0.00083 -0.00056 3.30642 R2 3.25920 0.00011 0.00019 0.00028 0.00048 3.25968 R3 2.58384 0.00018 0.00012 0.00023 0.00035 2.58418 R4 2.57292 -0.00042 -0.00065 -0.00009 -0.00074 2.57218 R5 2.67912 -0.00032 -0.00052 -0.00005 -0.00057 2.67855 R6 1.84533 -0.00047 -0.00010 -0.00051 -0.00062 1.84472 R7 2.57118 -0.00003 -0.00019 -0.00024 -0.00044 2.57074 R8 2.54823 0.00026 0.00046 0.00025 0.00071 2.54894 R9 2.75354 -0.00037 -0.00020 -0.00105 -0.00126 2.75229 R10 2.49733 0.00008 -0.00005 0.00017 0.00012 2.49745 R11 2.57415 -0.00020 -0.00000 -0.00038 -0.00038 2.57377 R12 2.50285 -0.00027 -0.00049 -0.00046 -0.00095 2.50191 R13 2.46228 -0.00019 -0.00004 -0.00018 -0.00021 2.46207 R14 2.61634 -0.00020 0.00007 -0.00056 -0.00049 2.61585 R15 2.18629 -0.00047 -0.00005 -0.00035 -0.00040 2.18589 R16 2.03998 0.00003 -0.00007 0.00002 -0.00006 2.03992 R17 2.03797 0.00008 -0.00005 0.00030 0.00025 2.03822 R18 2.95278 -0.00012 0.00041 -0.00127 -0.00086 2.95192 R19 2.05777 0.00007 0.00002 0.00049 0.00051 2.05828 R20 2.05616 0.00016 -0.00015 0.00080 0.00066 2.05682 R21 2.97885 -0.00080 0.00092 -0.00330 -0.00237 2.97647 R22 2.89665 -0.00001 -0.00032 0.00002 -0.00030 2.89635 R23 2.91480 -0.00003 -0.00006 0.00016 0.00010 2.91489 R24 2.85584 -0.00048 0.00055 -0.00193 -0.00139 2.85446 R25 2.06079 0.00030 0.00007 0.00067 0.00074 2.06153 R26 2.06158 -0.00001 -0.00007 0.00004 -0.00002 2.06156 R27 2.06288 0.00007 0.00002 0.00028 0.00030 2.06318 R28 2.06178 0.00001 0.00007 -0.00018 -0.00011 2.06167 R29 2.59035 0.00019 -0.00013 0.00049 0.00036 2.59070 R30 2.03738 -0.00002 -0.00002 -0.00008 -0.00010 2.03728 R31 2.78405 -0.00001 0.00008 -0.00007 0.00001 2.78406 R32 2.69902 0.00027 0.00006 0.00078 0.00083 2.69985 R33 2.65515 -0.00023 -0.00006 -0.00060 -0.00065 2.65449 R34 2.65378 -0.00032 -0.00001 -0.00093 -0.00094 2.65284 R35 2.61913 0.00005 -0.00000 0.00022 0.00022 2.61935 R36 2.04597 0.00006 0.00004 0.00014 0.00017 2.04614 R37 2.65349 -0.00024 -0.00003 -0.00071 -0.00074 2.65275 R38 2.04583 0.00002 0.00001 0.00001 0.00003 2.04586 R39 2.65107 -0.00021 -0.00005 -0.00051 -0.00057 2.65050 R40 2.62153 0.00010 -0.00001 0.00036 0.00035 2.62187 R41 2.04611 0.00000 0.00001 -0.00005 -0.00004 2.04607 R42 2.04400 0.00001 -0.00001 0.00007 0.00006 2.04406 R43 2.64339 0.00001 -0.00008 0.00002 -0.00007 2.64332 R44 2.63824 -0.00002 -0.00005 -0.00001 -0.00005 2.63819 R45 2.61557 0.00003 0.00007 -0.00007 -0.00000 2.61557 R46 2.04147 -0.00004 0.00006 -0.00010 -0.00004 2.04143 R47 2.61575 -0.00006 0.00015 -0.00034 -0.00019 2.61556 R48 2.63070 0.00016 -0.00003 0.00050 0.00047 2.63117 R49 2.04504 -0.00003 0.00002 -0.00013 -0.00012 2.04492 R50 2.61650 -0.00006 0.00002 -0.00013 -0.00012 2.61638 R51 2.04548 0.00003 0.00001 0.00009 0.00009 2.04558 A1 1.55972 -0.00021 0.00019 -0.00096 -0.00076 1.55896 A2 1.87177 0.00009 -0.00042 0.00286 0.00244 1.87421 A3 1.90646 -0.00017 0.00008 0.00029 0.00037 1.90683 A4 2.11440 0.00006 -0.00081 0.00058 -0.00023 2.11417 A5 2.26232 0.00010 0.00073 -0.00087 -0.00014 2.26218 A6 1.79485 0.00009 -0.00048 -0.00071 -0.00118 1.79367 A7 1.79263 0.00017 -0.00040 -0.00031 -0.00072 1.79191 A8 1.96694 -0.00011 0.00048 -0.00069 -0.00021 1.96673 A9 2.00271 -0.00009 0.00063 0.00070 0.00133 2.00404 A10 2.12582 0.00005 -0.00032 -0.00038 -0.00070 2.12512 A11 2.15463 0.00005 -0.00032 -0.00030 -0.00062 2.15401 A12 1.92812 0.00000 0.00016 0.00003 0.00020 1.92832 A13 2.15009 0.00011 0.00002 0.00078 0.00080 2.15090 A14 2.20488 -0.00011 -0.00019 -0.00078 -0.00098 2.20391 A15 1.98675 0.00008 0.00029 0.00022 0.00051 1.98726 A16 1.89308 0.00001 0.00080 -0.00100 -0.00020 1.89288 A17 1.85338 -0.00007 -0.00098 0.00031 -0.00068 1.85270 A18 1.92934 -0.00006 0.00014 -0.00052 -0.00038 1.92895 A19 1.90756 -0.00002 -0.00036 0.00004 -0.00032 1.90725 A20 1.89015 0.00007 0.00007 0.00105 0.00111 1.89126 A21 1.91417 -0.00024 0.00014 -0.00088 -0.00075 1.91342 A22 1.92570 -0.00009 0.00148 -0.00236 -0.00088 1.92482 A23 1.86602 0.00030 -0.00100 0.00229 0.00128 1.86730 A24 1.90017 0.00017 0.00102 -0.00172 -0.00070 1.89947 A25 1.92455 0.00023 0.00010 0.00134 0.00144 1.92599 A26 1.93319 -0.00037 -0.00175 0.00137 -0.00038 1.93281 A27 1.96059 0.00020 -0.00048 0.00085 0.00036 1.96095 A28 1.93706 -0.00040 0.00251 -0.00585 -0.00334 1.93371 A29 1.87836 -0.00002 -0.00087 0.00099 0.00012 1.87848 A30 1.91398 -0.00001 0.00018 -0.00146 -0.00129 1.91269 A31 1.89132 -0.00004 -0.00090 0.00273 0.00183 1.89315 A32 1.87987 0.00028 -0.00055 0.00314 0.00260 1.88247 A33 1.93645 -0.00006 -0.00012 -0.00052 -0.00064 1.93581 A34 1.91763 0.00008 0.00023 0.00062 0.00085 1.91848 A35 1.93312 -0.00003 -0.00023 0.00023 0.00001 1.93313 A36 1.89248 -0.00001 0.00014 -0.00019 -0.00006 1.89242 A37 1.89677 -0.00000 -0.00008 -0.00045 -0.00053 1.89625 A38 1.88615 0.00001 0.00006 0.00032 0.00038 1.88653 A39 1.97910 0.00031 -0.00048 0.00140 0.00092 1.98002 A40 2.13474 0.00042 -0.00063 0.00191 0.00128 2.13602 A41 2.16904 -0.00072 0.00098 -0.00306 -0.00207 2.16696 A42 1.93086 0.00003 -0.00005 0.00051 0.00046 1.93132 A43 2.10148 -0.00003 0.00022 -0.00049 -0.00026 2.10122 A44 2.25064 -0.00001 -0.00021 0.00002 -0.00018 2.25046 A45 1.98807 -0.00002 -0.00014 -0.00025 -0.00040 1.98767 A46 2.09041 -0.00004 0.00017 -0.00029 -0.00011 2.09029 A47 2.20459 0.00006 -0.00003 0.00055 0.00052 2.20511 A48 2.11446 0.00008 -0.00002 0.00054 0.00052 2.11499 A49 2.09778 0.00003 0.00007 0.00008 0.00014 2.09792 A50 2.07094 -0.00011 -0.00004 -0.00062 -0.00066 2.07028 A51 2.11071 0.00006 0.00001 0.00035 0.00036 2.11107 A52 2.09936 -0.00007 -0.00008 -0.00044 -0.00052 2.09884 A53 2.07301 0.00001 0.00007 0.00008 0.00015 2.07316 A54 2.09148 0.00014 0.00007 0.00064 0.00071 2.09219 A55 2.09691 0.00005 0.00009 0.00049 0.00058 2.09749 A56 2.09476 -0.00019 -0.00016 -0.00113 -0.00129 2.09346 A57 2.09552 0.00013 0.00005 0.00057 0.00062 2.09614 A58 2.09645 0.00014 0.00007 0.00077 0.00083 2.09728 A59 2.09121 -0.00028 -0.00011 -0.00134 -0.00145 2.08976 A60 2.09155 0.00019 0.00008 0.00096 0.00104 2.09259 A61 2.09436 -0.00019 -0.00014 -0.00112 -0.00126 2.09310 A62 2.09727 -0.00000 0.00005 0.00017 0.00022 2.09749 A63 2.11044 0.00000 -0.00001 0.00000 -0.00000 2.11044 A64 2.08566 -0.00008 -0.00005 -0.00061 -0.00067 2.08499 A65 2.08706 0.00008 0.00006 0.00061 0.00067 2.08773 A66 2.10019 0.00023 -0.00018 0.00038 0.00021 2.10040 A67 2.14994 -0.00033 0.00000 -0.00074 -0.00073 2.14921 A68 2.03301 0.00010 0.00018 0.00034 0.00053 2.03354 A69 2.09322 -0.00007 0.00003 -0.00038 -0.00035 2.09288 A70 2.09094 -0.00001 -0.00017 0.00002 -0.00015 2.09080 A71 2.09901 0.00008 0.00013 0.00036 0.00049 2.09951 A72 2.06433 0.00006 0.00021 -0.00001 0.00020 2.06453 A73 2.07164 -0.00008 0.00006 -0.00039 -0.00032 2.07131 A74 2.14722 0.00002 -0.00027 0.00039 0.00012 2.14734 A75 2.05511 0.00001 0.00023 -0.00020 0.00002 2.05514 A76 2.10822 -0.00006 -0.00030 -0.00010 -0.00040 2.10781 A77 2.11985 0.00005 0.00008 0.00030 0.00038 2.12023 A78 2.08073 -0.00002 -0.00005 0.00004 -0.00001 2.08072 A79 2.11646 0.00008 0.00014 0.00033 0.00048 2.11693 A80 2.08599 -0.00006 -0.00009 -0.00038 -0.00047 2.08553 A81 2.08262 -0.00009 0.00010 -0.00022 -0.00012 2.08250 A82 2.04349 0.00012 0.00002 0.00042 0.00045 2.04394 A83 2.15707 -0.00004 -0.00012 -0.00020 -0.00032 2.15675 A84 3.14315 -0.00017 -0.00232 -0.00194 -0.00426 3.13889 A85 3.14144 0.00007 0.00301 -0.00331 -0.00030 3.14113 D1 -0.00109 0.00004 0.00299 -0.00531 -0.00233 -0.00341 D2 3.11459 0.00006 -0.00195 0.00535 0.00342 3.11801 D3 0.00811 -0.00005 -0.00216 0.00324 0.00108 0.00919 D4 -3.11403 -0.00003 -0.00068 0.00113 0.00045 -3.11358 D5 1.31318 -0.00021 -0.00657 0.00298 -0.00359 1.30959 D6 -0.77987 -0.00022 -0.00885 0.00714 -0.00170 -0.78157 D7 -2.88337 0.00010 -0.00697 0.00544 -0.00153 -2.88490 D8 -0.00306 -0.00001 -0.00043 0.00069 0.00026 -0.00280 D9 3.14005 0.00002 -0.00067 0.00261 0.00194 -3.14120 D10 0.00260 0.00001 -0.00017 0.00046 0.00029 0.00289 D11 -3.12564 -0.00004 0.00020 -0.00189 -0.00169 -3.12733 D12 -3.14068 -0.00002 0.00011 -0.00168 -0.00158 3.14093 D13 0.01426 -0.00007 0.00048 -0.00403 -0.00356 0.01071 D14 -1.63352 0.00002 -0.00082 0.00407 0.00325 -1.63027 D15 2.49417 0.00004 -0.00181 0.00535 0.00354 2.49771 D16 0.46598 -0.00000 -0.00176 0.00446 0.00270 0.46868 D17 1.50993 0.00006 -0.00112 0.00644 0.00531 1.51524 D18 -0.64556 0.00008 -0.00211 0.00771 0.00560 -0.63995 D19 -2.67375 0.00003 -0.00206 0.00683 0.00476 -2.66899 D20 0.00263 -0.00000 0.00091 -0.00163 -0.00073 0.00191 D21 3.13709 0.00000 -0.00006 0.00047 0.00041 3.13751 D22 -0.00115 0.00001 -0.00101 0.00191 0.00090 -0.00025 D23 -3.13548 0.00000 -0.00002 -0.00024 -0.00026 -3.13574 D24 -0.00092 -0.00001 0.00067 -0.00135 -0.00068 -0.00160 D25 3.12680 0.00004 0.00029 0.00110 0.00139 3.12819 D26 -0.00628 -0.00002 -0.00296 0.00587 0.00291 -0.00337 D27 -3.12137 -0.00006 0.00210 -0.00513 -0.00301 -3.12438 D28 0.01288 -0.00002 0.00126 -0.00334 -0.00208 0.01080 D29 3.13878 0.00000 0.00114 -0.00252 -0.00138 3.13740 D30 0.94704 0.00012 -0.00932 0.00178 -0.00755 0.93949 D31 3.05560 -0.00003 -0.00679 -0.00272 -0.00951 3.04609 D32 -1.10335 -0.00023 -0.00824 -0.00128 -0.00952 -1.11287 D33 3.08270 0.00014 -0.00796 0.00023 -0.00773 3.07497 D34 -1.09192 -0.00001 -0.00542 -0.00427 -0.00970 -1.10162 D35 1.03231 -0.00021 -0.00687 -0.00283 -0.00970 1.02261 D36 -1.12170 0.00017 -0.00802 0.00122 -0.00680 -1.12850 D37 0.98686 0.00002 -0.00548 -0.00328 -0.00876 0.97810 D38 3.11110 -0.00018 -0.00693 -0.00184 -0.00877 3.10233 D39 -1.08923 -0.00013 -0.00687 0.00038 -0.00649 -1.09572 D40 1.06057 -0.00029 -0.00514 -0.00524 -0.01038 1.05019 D41 3.11350 -0.00018 -0.00492 -0.00413 -0.00904 3.10446 D42 3.09248 0.00011 -0.00859 0.00400 -0.00459 3.08789 D43 -1.04089 -0.00005 -0.00686 -0.00163 -0.00848 -1.04938 D44 1.01203 0.00006 -0.00663 -0.00051 -0.00715 1.00489 D45 0.97352 -0.00005 -0.00827 0.00258 -0.00569 0.96782 D46 3.12332 -0.00021 -0.00654 -0.00304 -0.00958 3.11374 D47 -1.10694 -0.00010 -0.00632 -0.00193 -0.00824 -1.11518 D48 -0.00594 -0.00016 -0.01053 -0.00352 -0.01404 -0.01998 D49 -3.13705 -0.00023 -0.01249 -0.00152 -0.01401 3.13212 D50 2.07399 -0.00014 -0.01090 -0.00248 -0.01338 2.06061 D51 -1.05713 -0.00021 -0.01287 -0.00048 -0.01335 -1.07048 D52 -2.10465 -0.00002 -0.01071 -0.00285 -0.01355 -2.11820 D53 1.04741 -0.00009 -0.01267 -0.00085 -0.01352 1.03389 D54 1.03734 -0.00017 0.00196 -0.00764 -0.00568 1.03166 D55 3.12985 -0.00016 0.00221 -0.00781 -0.00561 3.12424 D56 -1.07079 -0.00011 0.00229 -0.00688 -0.00459 -1.07538 D57 -1.12536 0.00021 -0.00106 0.00039 -0.00067 -1.12603 D58 0.96715 0.00021 -0.00082 0.00022 -0.00060 0.96655 D59 3.04970 0.00026 -0.00074 0.00115 0.00042 3.05011 D60 3.11019 -0.00011 0.00001 -0.00413 -0.00412 3.10608 D61 -1.08048 -0.00010 0.00025 -0.00430 -0.00404 -1.08453 D62 1.00207 -0.00005 0.00034 -0.00337 -0.00303 0.99904 D63 2.34489 -0.00009 -0.00211 -0.00579 -0.00790 2.33699 D64 -0.82548 -0.00005 -0.00760 0.00613 -0.00148 -0.82696 D65 -1.76190 -0.00012 -0.00085 -0.00984 -0.01068 -1.77258 D66 1.35091 -0.00008 -0.00635 0.00208 -0.00426 1.34665 D67 0.29288 -0.00001 -0.00214 -0.00558 -0.00772 0.28516 D68 -2.87749 0.00003 -0.00764 0.00634 -0.00130 -2.87879 D69 -0.01341 0.00005 0.00103 -0.00076 0.00027 -0.01314 D70 -3.13809 0.00003 0.00115 -0.00163 -0.00048 -3.13857 D71 3.10661 0.00002 -0.00060 0.00158 0.00097 3.10758 D72 -0.01808 -0.00000 -0.00048 0.00071 0.00023 -0.01785 D73 2.86229 0.00003 -0.00181 0.00554 0.00373 2.86601 D74 -0.28222 0.00003 -0.00190 0.00572 0.00382 -0.27840 D75 -0.29712 0.00006 -0.00194 0.00646 0.00452 -0.29260 D76 2.84156 0.00006 -0.00203 0.00664 0.00461 2.84617 D77 3.12845 0.00000 -0.00021 0.00036 0.00015 3.12860 D78 -0.02872 -0.00001 -0.00044 -0.00027 -0.00071 -0.02942 D79 -0.01027 -0.00000 -0.00012 0.00018 0.00006 -0.01021 D80 3.11575 -0.00002 -0.00035 -0.00045 -0.00080 3.11495 D81 -3.13059 -0.00000 0.00021 -0.00015 0.00006 -3.13054 D82 0.00263 0.00001 0.00017 0.00031 0.00048 0.00311 D83 0.00815 0.00000 0.00012 0.00003 0.00015 0.00830 D84 3.14138 0.00001 0.00008 0.00049 0.00057 -3.14124 D85 0.00582 -0.00000 0.00004 -0.00035 -0.00031 0.00551 D86 3.13865 -0.00001 -0.00008 -0.00042 -0.00050 3.13815 D87 -3.12043 0.00001 0.00027 0.00027 0.00055 -3.11989 D88 0.01240 0.00001 0.00015 0.00021 0.00036 0.01276 D89 3.13984 0.00000 -0.00001 0.00015 0.00013 3.13997 D90 0.00091 0.00000 0.00003 0.00032 0.00035 0.00126 D91 0.00699 0.00000 0.00010 0.00021 0.00031 0.00730 D92 -3.13193 0.00001 0.00015 0.00038 0.00053 -3.13140 D93 3.14127 0.00000 0.00002 0.00006 0.00008 3.14134 D94 0.00279 -0.00001 -0.00005 -0.00044 -0.00049 0.00230 D95 -0.00300 -0.00000 -0.00002 -0.00012 -0.00014 -0.00314 D96 -3.14148 -0.00001 -0.00009 -0.00061 -0.00071 3.14100 D97 -0.00162 -0.00000 -0.00005 -0.00006 -0.00011 -0.00173 D98 -3.13484 -0.00001 -0.00001 -0.00051 -0.00052 -3.13537 D99 3.13685 0.00001 0.00002 0.00043 0.00045 3.13731 D100 0.00363 0.00000 0.00006 -0.00002 0.00004 0.00368 D101 -3.13252 -0.00002 -0.00059 0.00049 -0.00009 -3.13261 D102 0.01191 -0.00007 -0.00136 -0.00003 -0.00140 0.01051 D103 -0.00072 0.00004 0.00125 -0.00138 -0.00013 -0.00085 D104 -3.13947 -0.00001 0.00047 -0.00191 -0.00144 -3.14091 D105 -0.00605 -0.00009 -0.00023 -0.00169 -0.00192 -0.00797 D106 3.13346 0.00004 0.00064 -0.00020 0.00044 3.13391 D107 -3.13754 -0.00016 -0.00212 0.00023 -0.00189 -3.13943 D108 0.00197 -0.00003 -0.00125 0.00172 0.00048 0.00244 D109 3.14075 -0.00002 -0.00038 0.00050 0.00012 3.14088 D110 -0.00095 -0.00002 -0.00044 0.00036 -0.00008 -0.00103 D111 -0.00369 0.00003 0.00041 0.00102 0.00143 -0.00226 D112 3.13779 0.00003 0.00034 0.00089 0.00123 3.13902 D113 -3.14028 -0.00002 -0.00053 0.00030 -0.00023 -3.14052 D114 0.00073 0.00001 -0.00005 -0.00001 -0.00005 0.00068 D115 0.00142 -0.00002 -0.00047 0.00043 -0.00003 0.00139 D116 -3.14075 0.00001 0.00002 0.00013 0.00015 -3.14060 D117 -0.00020 0.00003 0.00050 -0.00014 0.00036 0.00016 D118 3.14149 0.00005 0.00077 -0.00002 0.00075 -3.14095 D119 -3.14121 0.00000 0.00001 0.00016 0.00017 -3.14104 D120 0.00048 0.00002 0.00028 0.00028 0.00056 0.00104 D121 3.13802 0.00011 0.00123 0.00049 0.00172 3.13974 D122 -0.00153 -0.00001 0.00037 -0.00097 -0.00060 -0.00213 D123 -0.00366 0.00009 0.00097 0.00037 0.00134 -0.00233 D124 3.13997 -0.00003 0.00011 -0.00109 -0.00098 3.13899 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.080958 0.001800 NO RMS Displacement 0.019144 0.001200 NO Predicted change in Energy=-2.839199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948844 8.038095 6.745431 2 9 0 -2.004593 10.795320 2.719309 3 9 0 2.434029 9.297349 -0.047984 4 8 0 1.102798 8.452357 4.490458 5 7 0 1.103053 11.283625 5.077759 6 7 0 2.092630 11.092543 5.991465 7 7 0 2.648167 12.757754 4.566197 8 7 0 -0.483136 7.376471 6.509904 9 7 0 3.745300 4.077050 11.957299 10 6 0 2.991657 11.995850 5.641607 11 6 0 1.456239 12.281452 4.241709 12 6 0 -0.108970 10.476331 5.100455 13 6 0 -0.047724 9.218364 4.176393 14 6 0 -1.350960 8.361690 4.396775 15 6 0 -1.410526 7.133942 3.464907 16 6 0 -1.460255 7.911923 5.834626 17 6 0 -2.159528 7.312569 8.096740 18 6 0 -0.850519 7.033700 7.799743 19 6 0 2.972783 4.577140 11.256485 20 6 0 0.135322 6.410439 8.699833 21 6 0 -0.082650 6.348651 10.086140 22 6 0 0.840901 5.747576 10.926991 23 6 0 2.016634 5.196074 10.393998 24 6 0 2.250097 5.258348 9.012382 25 6 0 1.317651 5.860442 8.179912 26 6 0 0.082448 9.640829 2.708849 27 6 0 1.209646 9.275311 1.965595 28 6 0 1.322968 9.670684 0.644016 29 6 0 0.360078 10.425727 -0.002873 30 6 0 -0.767899 10.798057 0.723546 31 6 0 -0.880449 10.404081 2.046059 32 1 0 3.919642 12.112347 6.180633 33 1 0 0.827909 12.628460 3.436652 34 1 0 0.923205 7.986945 5.329546 35 1 0 -2.207535 9.001664 4.180414 36 1 0 -2.703020 7.122015 9.008094 37 1 0 -0.973740 6.786338 10.518323 38 1 0 0.661640 5.709826 11.994002 39 1 0 3.156155 4.834462 8.598029 40 1 0 1.499558 5.900827 7.114411 41 1 0 1.987619 8.683947 2.426082 42 1 0 0.485946 10.713943 -1.038289 43 1 0 -1.556521 11.387947 0.274268 44 1 0 -0.950930 11.110684 4.826518 45 1 0 -0.241307 10.157784 6.132769 46 1 0 -0.549814 6.482644 3.623383 47 1 0 -2.318296 6.560503 3.662692 48 1 0 -1.426217 7.442928 2.418707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970267 0.000000 3 F 8.758511 5.440881 0.000000 4 O 4.655353 4.275783 4.804543 0.000000 5 N 5.452748 3.931690 5.655973 2.891540 0.000000 6 N 5.942606 5.251911 6.309850 3.194271 1.360380 7 N 7.638768 5.376832 5.771561 4.574969 2.195935 8 N 2.563773 5.326535 7.430041 2.784040 4.453413 9 N 9.362959 12.788154 13.156662 9.048748 10.307486 10 C 7.223005 5.911312 6.321732 4.177233 2.095713 11 C 6.609043 4.062468 5.316240 3.853409 1.348843 12 C 4.088499 3.060228 5.862018 2.436586 1.456447 13 C 4.050862 2.905034 4.900071 1.417428 2.530227 14 C 2.859043 3.027157 5.912485 2.457219 3.876032 15 C 3.734401 3.783453 5.639267 3.017743 5.112655 16 C 1.749680 4.279659 7.189572 2.944163 4.302531 17 C 1.724948 6.408614 9.559113 4.994713 5.960534 18 C 2.554085 6.425923 8.803362 4.096267 5.411793 19 C 8.209354 11.675762 12.262204 8.018309 9.308571 20 C 3.997628 7.718360 9.494346 4.777476 6.148485 21 C 4.714830 8.816855 10.850297 6.094467 7.130479 22 C 6.090492 10.047020 11.644270 6.986658 8.057921 23 C 6.785653 10.316136 11.226293 6.803695 8.133591 24 C 6.316253 9.400171 9.921571 5.653829 7.287038 25 C 5.000289 8.075179 8.986484 4.514007 6.251426 26 C 5.296365 2.385099 3.639785 2.372280 3.058129 27 C 6.455274 3.634535 2.356714 2.657743 3.705436 28 C 7.625023 4.079743 1.361139 4.040781 4.723137 29 C 7.886022 3.624712 2.361471 4.963451 5.205846 30 C 6.974023 2.347869 3.619355 4.815749 4.763970 31 C 5.653339 1.367492 4.073774 3.703725 3.728148 32 H 8.005912 6.986550 6.994779 4.918011 3.136285 33 H 6.803185 3.449354 5.081201 4.315774 2.139513 34 H 4.123118 4.824137 5.737383 0.976181 3.311169 35 H 2.838541 2.322330 6.285769 3.369891 4.119777 36 H 2.453422 7.316406 10.636442 6.055006 6.874062 37 H 4.438767 8.829452 11.382658 6.589597 7.357880 38 H 6.782620 10.908299 12.689409 8.001205 8.893622 39 H 7.139075 9.834861 9.756657 5.846159 7.628842 40 H 4.948974 7.453325 7.981823 3.681420 5.768855 41 H 6.591097 4.525663 2.587768 2.257917 3.817353 42 H 8.918757 4.508763 2.604318 6.005191 6.173443 43 H 7.418626 2.555426 4.516518 5.784974 5.491607 44 H 4.136990 2.376971 6.205393 3.376009 2.076505 45 H 3.492734 3.894526 6.789659 2.722551 2.046428 46 H 4.233432 4.640356 5.504981 2.713432 5.281723 47 H 3.476226 4.349949 6.621483 3.996022 6.001327 48 H 4.625273 3.415174 4.942160 3.421552 5.312129 6 7 8 9 10 6 N 0.000000 7 N 2.261181 0.000000 8 N 4.551103 6.522366 0.000000 9 N 9.356262 11.453676 7.644603 0.000000 10 C 1.321595 1.361980 5.845236 10.156935 0.000000 11 C 2.209104 1.323952 5.741491 11.492707 2.097329 12 C 2.453702 3.618304 3.425738 10.140143 3.495092 13 C 3.374632 4.466213 3.004567 10.067901 4.370253 14 C 4.675351 5.945343 2.487788 10.074301 5.797849 15 C 5.858849 7.022328 3.192316 10.394607 6.910527 16 C 4.771156 6.478435 1.302870 8.904559 6.044438 17 C 6.066402 8.076429 2.309204 7.761410 7.382107 18 C 5.329747 7.447242 1.384250 6.866484 6.636475 19 C 8.422920 10.572974 6.504588 1.156725 9.304002 20 C 5.752252 7.980585 2.472144 5.393304 6.979126 21 C 6.633454 8.888404 3.742495 4.828520 7.816399 22 C 7.382067 9.636831 4.890505 3.505385 8.461794 23 C 7.359104 9.567711 5.107755 2.585423 8.353014 24 C 6.571800 8.727434 4.268419 3.507654 7.570070 25 C 5.724052 7.899501 2.886192 4.831420 6.847519 26 C 4.113863 4.443858 4.460406 11.397630 4.755070 27 C 4.504399 4.578196 5.207864 11.544938 4.908152 28 C 5.586526 5.164268 6.552409 12.850946 5.759066 29 C 6.275226 5.616948 7.240527 13.957476 6.422667 30 C 6.001693 5.502353 6.728319 13.846953 6.305260 31 C 4.987926 4.933762 5.408345 12.635725 5.518596 32 H 2.100895 2.153973 6.474673 9.897791 1.079479 33 H 3.238152 2.146143 6.224717 12.419308 3.153384 34 H 3.383848 5.130186 1.934869 8.196256 4.521857 35 H 5.113031 6.151006 3.322849 10.962116 6.175097 36 H 6.918338 8.951380 3.351655 7.716893 8.216863 37 H 6.959775 9.176264 4.081222 5.628519 8.163685 38 H 8.188518 10.430334 5.844960 3.489450 9.235583 39 H 6.862130 8.904620 4.905763 3.493632 7.749384 40 H 5.344779 7.404738 2.544412 5.641195 6.445527 41 H 4.303989 4.648905 4.948912 10.731125 4.724024 42 H 7.220956 6.345284 8.309817 14.951824 7.248647 43 H 6.788954 6.162502 7.491812 14.766575 7.061430 44 H 3.258939 3.966624 4.122738 11.062306 4.122121 45 H 2.518134 4.190829 2.817165 9.316304 3.751237 46 H 5.817343 7.105841 3.022478 9.679310 6.856433 47 H 6.739349 7.992997 3.484283 10.570489 7.852051 48 H 6.202142 7.032759 4.199013 11.360390 7.115743 11 12 13 14 15 11 C 0.000000 12 C 2.538854 0.000000 13 C 3.413016 1.562089 0.000000 14 C 4.823790 2.551356 1.575082 0.000000 15 C 5.942947 3.942161 2.590031 1.542495 0.000000 16 C 5.489636 2.990179 2.540033 1.510514 2.494654 17 C 7.254298 4.815798 4.843645 3.929909 4.695402 18 C 6.746824 4.437090 4.306495 3.687030 4.372009 19 C 10.529169 9.066111 8.988444 8.948363 9.298351 20 C 7.489224 5.435686 5.327237 4.953052 5.506138 21 C 8.468983 6.472673 6.569747 6.166832 6.798578 22 C 9.368200 7.563856 7.642421 7.367603 7.916669 23 C 9.400387 7.773089 7.687587 7.571559 7.969508 24 C 8.527221 6.935108 6.659466 6.625872 6.905975 25 C 7.533791 5.729288 5.400745 5.262115 5.594285 26 C 3.348112 2.540568 1.532681 2.557333 3.014146 27 C 3.778675 3.606735 2.543983 3.647197 3.701175 28 C 4.447164 4.749670 3.815898 4.790256 4.675946 29 C 4.760438 5.125087 4.369244 5.152164 5.098664 30 C 4.418680 4.437908 3.864743 4.446173 4.621013 31 C 3.715577 3.151148 2.576370 3.149382 3.603876 32 H 3.139486 4.480295 5.303970 6.710352 7.782697 33 H 1.078579 2.877088 3.597597 4.886167 5.933053 34 H 4.462096 2.704609 1.946498 2.486427 3.106572 35 H 4.917723 2.724902 2.170659 1.090916 2.153035 36 H 8.163189 5.766297 5.898357 4.962774 5.691890 37 H 8.688898 6.611897 6.855095 6.332250 7.075472 38 H 10.193905 8.416318 8.598142 8.294626 8.891988 39 H 8.793456 7.397618 7.002449 7.099715 7.245076 40 H 6.997618 5.251536 4.693834 4.644012 4.827841 41 H 4.064592 3.841952 2.737117 3.890192 3.876733 42 H 5.592578 6.172079 5.451098 6.200584 6.057374 43 H 5.061192 5.120403 4.712764 5.118159 5.319591 44 H 2.739920 1.089193 2.195295 2.810992 4.228439 45 H 3.311757 1.088420 2.178850 2.733306 4.198593 46 H 6.167069 4.280843 2.835856 2.184212 1.090930 47 H 6.878345 4.720381 3.533216 2.172301 1.091786 48 H 5.919730 4.257751 2.853398 2.182324 1.090987 16 17 18 19 20 16 C 0.000000 17 C 2.442411 0.000000 18 C 2.237127 1.370941 0.000000 19 C 7.756878 6.618699 5.709763 0.000000 20 C 3.606900 2.538483 1.473261 4.236584 0.000000 21 C 4.734658 3.033195 2.507294 3.720703 1.404698 22 C 5.992654 4.411587 3.780833 2.454263 2.428469 23 C 6.344483 5.215100 4.281074 1.428701 2.807884 24 C 5.559344 4.950052 3.773088 2.454041 2.428431 25 C 4.174410 3.769133 2.494399 3.721778 1.403823 26 C 3.890955 6.283043 5.795236 10.346839 6.806623 27 C 4.894548 7.265991 6.580758 10.559455 7.396730 28 C 6.146707 8.557546 7.929827 11.886572 8.771311 29 C 6.611295 9.035702 8.593731 12.953970 9.586978 30 C 5.910352 8.273406 8.015596 12.792002 9.148123 31 C 4.571681 6.914061 6.668227 11.559956 7.826473 32 H 6.834221 7.979075 7.153224 9.134559 7.292407 33 H 5.764693 7.674627 7.290749 11.426899 8.175850 34 H 2.437543 4.197069 3.186950 7.138358 3.803284 35 H 2.117163 4.265320 4.337501 9.822570 5.712142 36 H 3.498474 1.078082 2.213520 6.614105 2.942371 37 H 4.841555 2.747194 2.732590 4.582628 2.162920 38 H 6.876743 5.071137 4.650922 2.677366 3.408727 39 H 6.198258 5.886322 4.639757 2.677169 3.408739 40 H 3.800375 4.043130 2.697396 4.591222 2.152768 41 H 4.909382 7.157924 6.297188 9.788383 6.925301 42 H 7.673068 10.100329 9.666496 13.964461 10.652423 43 H 6.558170 8.841007 8.722997 13.693458 9.931166 44 H 3.392310 5.155652 5.046974 9.971319 6.186664 45 H 2.572667 3.953733 3.593027 8.229607 4.557879 46 H 2.785917 4.826062 4.223277 8.619970 5.122984 47 H 2.698123 4.500177 4.415142 9.465460 5.604958 48 H 3.448132 5.726674 5.427195 10.279604 6.554158 21 22 23 24 25 21 C 0.000000 22 C 1.386098 0.000000 23 C 2.414581 1.403775 0.000000 24 C 2.789879 2.427119 1.402586 0.000000 25 C 2.415139 2.790426 2.414982 1.387436 0.000000 26 C 8.080230 9.125270 9.086168 7.977429 6.763844 27 C 8.728036 9.637816 9.398371 8.177758 7.091595 28 C 10.107689 11.016476 10.750137 9.505673 8.444389 29 C 10.890672 11.898665 11.755355 10.561666 9.418956 30 C 10.388693 11.498082 11.517529 10.416404 9.182971 31 C 9.040238 10.174333 10.256925 9.209155 7.943579 32 H 8.030661 8.515684 8.319178 7.601545 7.060722 33 H 9.191344 10.171132 10.249785 9.350397 8.279156 34 H 5.130394 6.029341 5.885000 4.771705 3.578015 35 H 6.814045 8.086925 8.422276 7.565104 6.187907 36 H 2.937109 4.258007 5.282528 5.292130 4.294560 37 H 1.082771 2.130483 3.389208 3.872433 3.402341 38 H 2.145229 1.082623 2.158694 3.408385 3.873025 39 H 3.872609 3.408555 2.157493 1.082732 2.146521 40 H 3.396336 3.872090 3.394073 2.139715 1.081671 41 H 8.271403 9.066571 8.697918 7.428524 6.444191 42 H 11.963778 12.959889 12.786206 11.571159 10.451002 43 H 11.128325 12.289912 12.390143 11.332121 10.065455 44 H 7.148041 8.318014 8.647883 7.875142 6.629989 45 H 5.492159 6.603460 6.919172 6.205139 5.008822 46 H 6.481004 7.471084 7.354124 6.195136 4.963518 47 H 6.804680 7.963129 8.121808 7.154370 5.840845 48 H 7.860797 8.966880 8.972560 7.859022 6.574538 26 27 28 29 30 26 C 0.000000 27 C 1.398787 0.000000 28 C 2.409007 1.384100 0.000000 29 C 2.836649 2.433124 1.384093 0.000000 30 C 2.450243 2.787854 2.376767 1.392353 0.000000 31 C 1.396071 2.376782 2.712681 2.395307 1.384530 32 H 5.734609 5.758419 6.584722 7.331503 7.313016 33 H 3.164071 3.681486 4.097846 4.111111 3.641143 34 H 3.210959 3.613599 4.994895 5.890624 5.654857 35 H 2.796079 4.081351 5.041641 5.110820 4.153254 36 H 7.333741 8.339210 9.626115 10.074453 9.267779 37 H 8.381620 9.171222 10.540221 11.212484 10.586497 38 H 10.099620 10.657483 12.039433 12.894017 12.448167 39 H 8.199468 8.215790 9.487673 10.632770 10.628741 40 H 5.950193 6.162913 7.490595 8.510515 8.364651 41 H 2.150641 1.080278 2.142701 3.403308 3.867941 42 H 3.918600 3.408332 2.149220 1.082126 2.164085 43 H 3.415526 3.869819 3.373005 2.162412 1.082472 44 H 2.777205 4.027600 4.973685 5.050835 4.118934 45 H 3.477828 4.499929 5.728056 6.170863 5.472380 46 H 3.348173 3.693636 4.748425 5.433741 5.203787 47 H 4.020174 4.764105 5.660780 5.962383 5.385088 48 H 2.681608 3.242023 3.958591 4.236979 3.816260 31 32 33 34 35 31 C 0.000000 32 H 6.561535 0.000000 33 H 3.130510 4.165887 0.000000 34 H 4.458362 5.169326 5.013560 0.000000 35 H 2.878090 7.156781 4.787561 3.485927 0.000000 36 H 7.909720 8.761141 8.592401 5.237302 5.204333 37 H 9.212819 8.433689 9.355554 5.653607 6.826347 38 H 11.107459 9.241327 11.005607 7.047601 8.951007 39 H 9.499638 7.706771 9.633636 5.060355 8.102472 40 H 7.185536 6.731399 7.696627 2.805320 5.653854 41 H 3.365871 5.439053 4.233835 3.169999 4.558282 42 H 3.387661 8.115333 4.879283 6.940967 6.117320 43 H 2.136424 8.086919 4.150307 6.578121 4.623434 44 H 2.869706 5.153583 2.720227 3.677385 2.538597 45 H 4.143714 4.597402 3.810053 2.591100 3.002391 46 H 4.239686 7.629490 6.301114 2.709925 3.066558 47 H 4.410669 8.722091 6.838845 3.914136 2.497913 48 H 3.034000 8.033291 5.745175 3.780042 2.478654 36 37 38 39 40 36 H 0.000000 37 H 2.320319 0.000000 38 H 4.714962 2.451729 0.000000 39 H 6.303251 4.955137 4.303661 0.000000 40 H 4.768543 4.299762 4.954695 2.466286 0.000000 41 H 8.231926 8.823545 10.106865 7.367288 5.473974 42 H 11.135586 12.292764 13.961113 11.599868 9.521555 43 H 9.787357 11.245226 13.210355 11.594933 9.286316 44 H 6.038616 7.148226 9.118250 8.395439 6.195318 45 H 4.852156 5.579982 7.413077 6.779234 4.702757 46 H 5.834398 6.914632 8.493064 6.418552 4.089708 47 H 5.388565 6.989887 8.889005 7.570097 5.188983 48 H 6.719616 8.138773 9.952340 8.123191 5.743507 41 42 43 44 45 41 H 0.000000 42 H 4.286930 0.000000 43 H 4.950035 2.519674 0.000000 44 H 4.504023 6.051279 4.600717 0.000000 45 H 4.569446 7.229265 6.129039 1.765750 0.000000 46 H 3.566207 6.380273 6.024286 4.798664 4.460812 47 H 4.957733 6.871249 5.946927 4.891659 4.832762 48 H 3.632418 5.129009 4.492079 4.413149 4.750653 46 47 48 46 H 0.000000 47 H 1.770631 0.000000 48 H 1.772420 1.766912 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): 0.2252296 0.0709216 0.0650164 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 3101.9321149325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= 0.003464 0.002217 -0.003222 Rot= 1.000000 -0.000130 0.000043 -0.000056 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3548 3369. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2804 374. Error on total polarization charges = 0.02050 SCF Done: E(RB3LYP) = -1795.82480526 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000166306 -0.000285519 -0.000048470 2 9 0.000027404 0.000077031 0.000021909 3 9 -0.000103913 0.000044806 0.000053644 4 8 0.000083125 0.000273816 -0.000565957 5 7 -0.000500873 -0.000341170 -0.000256095 6 7 0.000033371 0.000527465 -0.000408191 7 7 -0.000161524 -0.000305409 0.000355958 8 7 -0.000181765 -0.000404669 0.000173319 9 7 0.000008461 -0.000049915 -0.000102091 10 6 0.000891667 0.000053876 0.000344795 11 6 -0.000288734 0.000039310 -0.000135439 12 6 0.000011547 0.000233938 0.000056762 13 6 0.000313396 -0.000274449 0.000186447 14 6 0.000061308 -0.000120850 0.000048136 15 6 -0.000056471 0.000033033 -0.000026607 16 6 -0.000239930 0.000400353 0.000037567 17 6 0.000051789 0.000090804 0.000219402 18 6 -0.000128489 0.000030689 0.000061819 19 6 -0.000095436 0.000135768 0.000146631 20 6 -0.000048013 0.000012490 -0.000004707 21 6 0.000005298 -0.000034056 0.000135757 22 6 -0.000165912 0.000077735 0.000038928 23 6 0.000112543 -0.000079572 -0.000145456 24 6 -0.000020059 0.000028837 -0.000094277 25 6 0.000155616 -0.000038363 -0.000025909 26 6 0.000169272 0.000067055 0.000055391 27 6 -0.000011144 0.000004229 0.000046022 28 6 0.000141164 -0.000060796 -0.000156204 29 6 -0.000062556 0.000042539 0.000062955 30 6 0.000000554 0.000010819 0.000007721 31 6 0.000053755 0.000039843 -0.000106995 32 1 0.000060683 0.000019169 0.000046466 33 1 -0.000087837 -0.000110386 -0.000021538 34 1 -0.000167199 -0.000024371 0.000005076 35 1 0.000024228 -0.000148147 0.000010203 36 1 -0.000012501 0.000014749 0.000022286 37 1 0.000013357 -0.000032766 0.000038875 38 1 -0.000041501 0.000011376 0.000020632 39 1 0.000023371 -0.000011607 -0.000046177 40 1 0.000037232 -0.000031510 0.000010696 41 1 -0.000031168 -0.000004373 0.000024894 42 1 0.000009628 -0.000006265 -0.000008255 43 1 -0.000005243 -0.000002157 -0.000001793 44 1 0.000005614 -0.000023532 -0.000009135 45 1 -0.000088864 0.000068814 -0.000034488 46 1 0.000016584 0.000033316 0.000023437 47 1 0.000026131 0.000025065 -0.000005323 48 1 -0.000004273 -0.000007044 -0.000052620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891667 RMS 0.000164984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662875 RMS 0.000139660 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.45D-06 DEPred=-2.84D-05 R= 2.27D-01 Trust test= 2.27D-01 RLast= 5.62D-02 DXMaxT set to 3.98D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00261 0.00530 0.00670 0.00778 Eigenvalues --- 0.00957 0.01090 0.01247 0.01460 0.01560 Eigenvalues --- 0.01657 0.01693 0.01761 0.01848 0.01921 Eigenvalues --- 0.02035 0.02056 0.02094 0.02117 0.02123 Eigenvalues --- 0.02144 0.02157 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02200 0.02206 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02335 0.02433 Eigenvalues --- 0.02466 0.02524 0.02818 0.04209 0.04377 Eigenvalues --- 0.04931 0.05325 0.05401 0.05431 0.05581 Eigenvalues --- 0.05927 0.06828 0.07798 0.09702 0.12825 Eigenvalues --- 0.15456 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16042 0.16241 0.17192 Eigenvalues --- 0.18187 0.19048 0.20610 0.21935 0.21987 Eigenvalues --- 0.22361 0.22756 0.22966 0.23558 0.23580 Eigenvalues --- 0.23762 0.24101 0.24560 0.24928 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25200 0.25473 Eigenvalues --- 0.26397 0.26813 0.28314 0.28854 0.29270 Eigenvalues --- 0.29494 0.32004 0.32842 0.34348 0.34586 Eigenvalues --- 0.34711 0.34748 0.34901 0.34964 0.35335 Eigenvalues --- 0.35577 0.35645 0.35665 0.35673 0.35721 Eigenvalues --- 0.35772 0.35929 0.36074 0.36201 0.36269 Eigenvalues --- 0.36649 0.37433 0.40767 0.41460 0.42164 Eigenvalues --- 0.42422 0.42737 0.43241 0.45156 0.45206 Eigenvalues --- 0.46228 0.46380 0.46427 0.46787 0.46972 Eigenvalues --- 0.47791 0.48057 0.48205 0.49214 0.50565 Eigenvalues --- 0.51110 0.51539 0.53138 0.53861 0.58629 Eigenvalues --- 0.62604 0.64232 1.30002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.43579378D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65438 0.49553 -0.06307 -0.03100 -0.05495 RFO-DIIS coefs: -0.00088 Iteration 1 RMS(Cart)= 0.01142024 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00004401 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00002 0.00000 -0.00018 -0.00018 3.30624 R2 3.25968 -0.00001 -0.00012 0.00014 0.00002 3.25970 R3 2.58418 0.00001 -0.00011 0.00017 0.00005 2.58424 R4 2.57218 -0.00012 0.00035 -0.00049 -0.00014 2.57204 R5 2.67855 -0.00033 0.00028 -0.00069 -0.00040 2.67815 R6 1.84472 0.00005 0.00033 -0.00039 -0.00006 1.84465 R7 2.57074 0.00031 0.00000 0.00025 0.00025 2.57100 R8 2.54894 -0.00020 -0.00019 0.00005 -0.00014 2.54880 R9 2.75229 -0.00011 0.00039 -0.00064 -0.00025 2.75203 R10 2.49745 0.00007 -0.00003 0.00012 0.00009 2.49754 R11 2.57377 -0.00004 0.00010 -0.00020 -0.00010 2.57367 R12 2.50191 0.00037 0.00019 0.00005 0.00024 2.50214 R13 2.46207 0.00020 0.00013 -0.00001 0.00012 2.46219 R14 2.61585 0.00015 0.00014 -0.00007 0.00007 2.61593 R15 2.18589 -0.00003 0.00011 -0.00018 -0.00007 2.18582 R16 2.03992 0.00008 -0.00002 0.00013 0.00011 2.04003 R17 2.03822 0.00003 -0.00008 0.00016 0.00008 2.03829 R18 2.95192 0.00010 0.00017 -0.00011 0.00006 2.95198 R19 2.05828 -0.00002 -0.00008 0.00010 0.00002 2.05829 R20 2.05682 -0.00004 -0.00018 0.00020 0.00002 2.05684 R21 2.97647 0.00049 0.00089 -0.00057 0.00032 2.97679 R22 2.89635 0.00008 -0.00008 0.00017 0.00009 2.89644 R23 2.91489 -0.00003 0.00002 -0.00008 -0.00006 2.91483 R24 2.85446 0.00050 0.00049 -0.00003 0.00046 2.85492 R25 2.06153 -0.00011 -0.00022 0.00022 -0.00000 2.06153 R26 2.06156 -0.00000 0.00001 -0.00001 -0.00001 2.06155 R27 2.06318 -0.00004 -0.00006 0.00005 -0.00001 2.06317 R28 2.06167 0.00005 0.00001 0.00006 0.00006 2.06173 R29 2.59070 -0.00012 -0.00012 0.00008 -0.00004 2.59066 R30 2.03728 0.00002 0.00001 0.00001 0.00002 2.03730 R31 2.78406 -0.00002 0.00002 -0.00005 -0.00004 2.78402 R32 2.69985 -0.00007 -0.00020 0.00024 0.00004 2.69989 R33 2.65449 0.00010 0.00016 -0.00014 0.00002 2.65451 R34 2.65284 0.00015 0.00021 -0.00019 0.00002 2.65286 R35 2.61935 -0.00016 -0.00002 -0.00010 -0.00013 2.61922 R36 2.04614 -0.00001 -0.00005 0.00007 0.00001 2.04615 R37 2.65275 0.00015 0.00015 -0.00010 0.00005 2.65280 R38 2.04586 0.00003 -0.00002 0.00006 0.00004 2.04590 R39 2.65050 0.00006 0.00013 -0.00015 -0.00002 2.65048 R40 2.62187 -0.00012 -0.00005 -0.00002 -0.00007 2.62180 R41 2.04607 0.00004 -0.00001 0.00006 0.00005 2.04612 R42 2.04406 -0.00001 -0.00002 0.00002 -0.00000 2.04406 R43 2.64332 -0.00002 -0.00001 0.00000 -0.00001 2.64331 R44 2.63819 0.00006 0.00002 0.00004 0.00006 2.63825 R45 2.61557 0.00009 -0.00004 0.00012 0.00008 2.61565 R46 2.04143 -0.00001 0.00003 -0.00006 -0.00003 2.04140 R47 2.61556 0.00002 0.00001 -0.00004 -0.00002 2.61553 R48 2.63117 -0.00004 -0.00008 0.00011 0.00003 2.63120 R49 2.04492 0.00001 0.00002 -0.00003 -0.00001 2.04491 R50 2.61638 -0.00004 0.00003 -0.00010 -0.00006 2.61632 R51 2.04558 0.00000 -0.00003 0.00004 0.00002 2.04559 A1 1.55896 0.00030 0.00025 0.00017 0.00042 1.55938 A2 1.87421 -0.00026 -0.00051 -0.00021 -0.00072 1.87349 A3 1.90683 -0.00028 0.00016 -0.00075 -0.00059 1.90624 A4 2.11417 0.00043 -0.00003 0.00092 0.00089 2.11506 A5 2.26218 -0.00015 -0.00013 -0.00018 -0.00031 2.26187 A6 1.79367 0.00058 -0.00017 0.00133 0.00116 1.79483 A7 1.79191 0.00046 -0.00020 0.00117 0.00097 1.79288 A8 1.96673 0.00015 0.00019 0.00005 0.00024 1.96697 A9 2.00404 -0.00066 0.00019 -0.00154 -0.00135 2.00269 A10 2.12512 0.00033 -0.00010 0.00078 0.00068 2.12579 A11 2.15401 0.00033 -0.00009 0.00076 0.00067 2.15468 A12 1.92832 -0.00010 0.00003 -0.00022 -0.00020 1.92812 A13 2.15090 -0.00008 -0.00012 -0.00001 -0.00013 2.15077 A14 2.20391 0.00018 0.00009 0.00024 0.00033 2.20424 A15 1.98726 -0.00018 0.00004 -0.00035 -0.00031 1.98695 A16 1.89288 0.00000 -0.00006 -0.00055 -0.00061 1.89227 A17 1.85270 0.00013 0.00005 0.00077 0.00082 1.85352 A18 1.92895 0.00000 0.00020 -0.00070 -0.00050 1.92846 A19 1.90725 0.00010 -0.00003 0.00068 0.00065 1.90790 A20 1.89126 -0.00005 -0.00023 0.00024 0.00000 1.89126 A21 1.91342 0.00023 0.00016 0.00050 0.00066 1.91408 A22 1.92482 0.00004 0.00080 -0.00036 0.00044 1.92526 A23 1.86730 -0.00020 -0.00078 0.00022 -0.00056 1.86674 A24 1.89947 -0.00003 0.00019 0.00014 0.00033 1.89980 A25 1.92599 -0.00023 -0.00051 -0.00023 -0.00074 1.92525 A26 1.93281 0.00019 0.00012 -0.00027 -0.00014 1.93267 A27 1.96095 -0.00029 0.00009 -0.00032 -0.00023 1.96072 A28 1.93371 0.00057 0.00149 0.00018 0.00167 1.93539 A29 1.87848 -0.00007 -0.00028 -0.00036 -0.00064 1.87784 A30 1.91269 -0.00010 0.00029 -0.00022 0.00008 1.91277 A31 1.89315 0.00011 -0.00064 0.00017 -0.00047 1.89268 A32 1.88247 -0.00023 -0.00107 0.00059 -0.00049 1.88198 A33 1.93581 -0.00007 0.00021 -0.00050 -0.00029 1.93553 A34 1.91848 -0.00000 -0.00023 0.00034 0.00011 1.91859 A35 1.93313 0.00004 0.00000 0.00010 0.00011 1.93324 A36 1.89242 0.00003 -0.00001 0.00006 0.00005 1.89247 A37 1.89625 0.00001 0.00014 -0.00020 -0.00006 1.89618 A38 1.88653 -0.00001 -0.00012 0.00021 0.00009 1.88662 A39 1.98002 -0.00035 -0.00034 -0.00008 -0.00043 1.97959 A40 2.13602 -0.00016 -0.00037 0.00041 0.00004 2.13605 A41 2.16696 0.00051 0.00068 -0.00037 0.00031 2.16727 A42 1.93132 -0.00017 -0.00007 -0.00024 -0.00031 1.93101 A43 2.10122 0.00007 0.00002 0.00005 0.00008 2.10130 A44 2.25046 0.00009 0.00005 0.00014 0.00019 2.25066 A45 1.98767 0.00006 -0.00004 0.00013 0.00009 1.98776 A46 2.09029 -0.00002 0.00011 -0.00016 -0.00005 2.09024 A47 2.20511 -0.00004 -0.00008 0.00005 -0.00003 2.20508 A48 2.11499 -0.00004 -0.00013 0.00010 -0.00003 2.11495 A49 2.09792 -0.00001 0.00000 0.00002 0.00002 2.09794 A50 2.07028 0.00005 0.00013 -0.00011 0.00001 2.07029 A51 2.11107 -0.00003 -0.00006 0.00006 -0.00000 2.11107 A52 2.09884 0.00006 0.00011 -0.00000 0.00011 2.09895 A53 2.07316 -0.00004 -0.00004 -0.00006 -0.00011 2.07305 A54 2.09219 -0.00004 -0.00017 0.00019 0.00002 2.09221 A55 2.09749 -0.00002 -0.00015 0.00014 -0.00001 2.09749 A56 2.09346 0.00006 0.00032 -0.00033 -0.00001 2.09345 A57 2.09614 -0.00008 -0.00015 0.00009 -0.00005 2.09609 A58 2.09728 -0.00000 -0.00020 0.00029 0.00009 2.09737 A59 2.08976 0.00009 0.00034 -0.00038 -0.00004 2.08972 A60 2.09259 -0.00005 -0.00025 0.00030 0.00005 2.09264 A61 2.09310 0.00006 0.00031 -0.00033 -0.00003 2.09308 A62 2.09749 -0.00001 -0.00006 0.00004 -0.00002 2.09747 A63 2.11044 -0.00002 0.00002 -0.00006 -0.00004 2.11040 A64 2.08499 0.00006 0.00018 -0.00009 0.00009 2.08508 A65 2.08773 -0.00004 -0.00020 0.00015 -0.00005 2.08768 A66 2.10040 -0.00002 -0.00023 0.00033 0.00010 2.10050 A67 2.14921 0.00006 0.00032 -0.00042 -0.00010 2.14911 A68 2.03354 -0.00004 -0.00009 0.00009 -0.00000 2.03353 A69 2.09288 0.00001 0.00005 -0.00010 -0.00005 2.09283 A70 2.09080 -0.00004 0.00007 -0.00020 -0.00013 2.09067 A71 2.09951 0.00003 -0.00012 0.00029 0.00017 2.09968 A72 2.06453 0.00003 -0.00011 0.00017 0.00006 2.06458 A73 2.07131 -0.00000 0.00008 -0.00015 -0.00008 2.07124 A74 2.14734 -0.00003 0.00003 -0.00001 0.00002 2.14736 A75 2.05514 0.00002 -0.00005 0.00007 0.00002 2.05516 A76 2.10781 -0.00002 0.00017 -0.00025 -0.00008 2.10773 A77 2.12023 0.00000 -0.00012 0.00018 0.00006 2.12029 A78 2.08072 -0.00001 0.00002 -0.00006 -0.00004 2.08068 A79 2.11693 0.00001 -0.00015 0.00023 0.00008 2.11702 A80 2.08553 0.00001 0.00013 -0.00017 -0.00004 2.08549 A81 2.08250 -0.00001 0.00007 -0.00015 -0.00008 2.08242 A82 2.04394 -0.00003 -0.00011 0.00014 0.00003 2.04397 A83 2.15675 0.00005 0.00004 0.00001 0.00005 2.15680 A84 3.13889 0.00021 0.00176 0.00224 0.00400 3.14289 A85 3.14113 0.00009 -0.00017 0.00334 0.00317 3.14431 D1 -0.00341 0.00014 0.00037 0.00424 0.00461 0.00120 D2 3.11801 0.00004 -0.00171 0.00238 0.00067 3.11868 D3 0.00919 -0.00011 0.00002 -0.00391 -0.00388 0.00530 D4 -3.11358 -0.00005 -0.00003 -0.00184 -0.00187 -3.11545 D5 1.30959 0.00018 0.00230 -0.00094 0.00136 1.31095 D6 -0.78157 0.00005 0.00146 -0.00120 0.00026 -0.78131 D7 -2.88490 -0.00009 0.00133 -0.00081 0.00052 -2.88438 D8 -0.00280 -0.00003 -0.00004 -0.00076 -0.00080 -0.00361 D9 -3.14120 -0.00002 -0.00030 0.00035 0.00005 -3.14115 D10 0.00289 0.00000 -0.00015 0.00043 0.00028 0.00318 D11 -3.12733 -0.00001 0.00058 -0.00093 -0.00035 -3.12768 D12 3.14093 -0.00001 0.00014 -0.00080 -0.00066 3.14027 D13 0.01071 -0.00003 0.00086 -0.00216 -0.00129 0.00941 D14 -1.63027 -0.00008 -0.00027 0.00001 -0.00026 -1.63053 D15 2.49771 0.00003 -0.00052 0.00157 0.00106 2.49877 D16 0.46868 0.00003 -0.00025 0.00117 0.00093 0.46960 D17 1.51524 -0.00007 -0.00059 0.00137 0.00078 1.51603 D18 -0.63995 0.00005 -0.00084 0.00293 0.00210 -0.63786 D19 -2.66899 0.00004 -0.00057 0.00253 0.00197 -2.66703 D20 0.00191 0.00005 0.00022 0.00087 0.00109 0.00300 D21 3.13751 -0.00001 -0.00006 -0.00007 -0.00013 3.13737 D22 -0.00025 -0.00005 -0.00030 -0.00063 -0.00093 -0.00118 D23 -3.13574 0.00001 -0.00002 0.00034 0.00032 -3.13542 D24 -0.00160 0.00003 0.00026 0.00009 0.00035 -0.00125 D25 3.12819 0.00004 -0.00049 0.00150 0.00101 3.12920 D26 -0.00337 -0.00013 -0.00066 -0.00336 -0.00403 -0.00739 D27 -3.12438 -0.00002 0.00148 -0.00147 0.00001 -3.12437 D28 0.01080 0.00004 0.00069 0.00026 0.00095 0.01175 D29 3.13740 0.00004 0.00032 0.00120 0.00152 3.13892 D30 0.93949 -0.00001 0.00091 0.00639 0.00729 0.94679 D31 3.04609 0.00016 0.00211 0.00634 0.00844 3.05453 D32 -1.11287 0.00023 0.00206 0.00595 0.00801 -1.10486 D33 3.07497 -0.00013 0.00101 0.00488 0.00590 3.08087 D34 -1.10162 0.00003 0.00221 0.00483 0.00704 -1.09457 D35 1.02261 0.00011 0.00217 0.00444 0.00661 1.02922 D36 -1.12850 -0.00014 0.00084 0.00517 0.00600 -1.12249 D37 0.97810 0.00003 0.00204 0.00511 0.00715 0.98525 D38 3.10233 0.00011 0.00199 0.00473 0.00672 3.10905 D39 -1.09572 0.00014 0.00386 0.00069 0.00455 -1.09117 D40 1.05019 0.00022 0.00540 0.00032 0.00572 1.05592 D41 3.10446 0.00023 0.00477 0.00091 0.00569 3.11014 D42 3.08789 -0.00015 0.00305 0.00022 0.00326 3.09115 D43 -1.04938 -0.00006 0.00459 -0.00016 0.00443 -1.04495 D44 1.00489 -0.00006 0.00396 0.00043 0.00440 1.00928 D45 0.96782 0.00004 0.00347 0.00058 0.00405 0.97187 D46 3.11374 0.00012 0.00502 0.00020 0.00522 3.11896 D47 -1.11518 0.00013 0.00439 0.00080 0.00518 -1.10999 D48 -0.01998 0.00007 0.00657 -0.00181 0.00476 -0.01522 D49 3.13212 0.00010 0.00713 -0.00214 0.00499 3.13711 D50 2.06061 0.00010 0.00602 -0.00120 0.00482 2.06543 D51 -1.07048 0.00013 0.00658 -0.00154 0.00505 -1.06543 D52 -2.11820 0.00004 0.00601 -0.00136 0.00465 -2.11355 D53 1.03389 0.00007 0.00657 -0.00169 0.00488 1.03877 D54 1.03166 0.00022 0.00184 -0.00113 0.00070 1.03237 D55 3.12424 0.00021 0.00181 -0.00116 0.00066 3.12490 D56 -1.07538 0.00022 0.00152 -0.00062 0.00090 -1.07447 D57 -1.12603 -0.00024 -0.00037 -0.00098 -0.00135 -1.12738 D58 0.96655 -0.00025 -0.00039 -0.00101 -0.00140 0.96515 D59 3.05011 -0.00024 -0.00068 -0.00047 -0.00115 3.04896 D60 3.10608 0.00002 0.00112 -0.00166 -0.00054 3.10554 D61 -1.08453 0.00002 0.00110 -0.00169 -0.00059 -1.08511 D62 0.99904 0.00003 0.00081 -0.00115 -0.00034 0.99870 D63 2.33699 0.00007 0.00174 -0.00423 -0.00250 2.33449 D64 -0.82696 -0.00005 -0.00059 -0.00630 -0.00688 -0.83385 D65 -1.77258 0.00003 0.00310 -0.00467 -0.00157 -1.77415 D66 1.34665 -0.00009 0.00077 -0.00673 -0.00596 1.34069 D67 0.28516 -0.00003 0.00188 -0.00425 -0.00237 0.28279 D68 -2.87879 -0.00015 -0.00044 -0.00631 -0.00676 -2.88555 D69 -0.01314 0.00007 -0.00039 0.00295 0.00256 -0.01058 D70 -3.13857 0.00006 0.00000 0.00194 0.00195 -3.13662 D71 3.10758 -0.00001 -0.00033 0.00065 0.00032 3.10790 D72 -0.01785 -0.00001 0.00006 -0.00035 -0.00029 -0.01814 D73 2.86601 0.00004 -0.00061 0.00301 0.00240 2.86841 D74 -0.27840 0.00004 -0.00065 0.00309 0.00243 -0.27597 D75 -0.29260 0.00004 -0.00103 0.00407 0.00304 -0.28956 D76 2.84617 0.00004 -0.00107 0.00415 0.00308 2.84925 D77 3.12860 0.00000 0.00001 0.00008 0.00009 3.12869 D78 -0.02942 0.00001 0.00023 -0.00005 0.00018 -0.02924 D79 -0.01021 0.00000 0.00005 0.00000 0.00005 -0.01016 D80 3.11495 0.00001 0.00027 -0.00013 0.00014 3.11509 D81 -3.13054 -0.00000 -0.00004 -0.00009 -0.00013 -3.13067 D82 0.00311 -0.00001 -0.00017 0.00007 -0.00010 0.00301 D83 0.00830 -0.00000 -0.00008 -0.00001 -0.00010 0.00821 D84 -3.14124 -0.00001 -0.00021 0.00015 -0.00007 -3.14130 D85 0.00551 0.00000 0.00004 0.00001 0.00005 0.00556 D86 3.13815 0.00001 0.00010 -0.00005 0.00005 3.13820 D87 -3.11989 -0.00001 -0.00018 0.00014 -0.00004 -3.11993 D88 0.01276 -0.00000 -0.00012 0.00008 -0.00004 0.01271 D89 3.13997 -0.00000 -0.00006 0.00003 -0.00003 3.13994 D90 0.00126 -0.00001 -0.00010 -0.00001 -0.00011 0.00116 D91 0.00730 -0.00000 -0.00012 0.00008 -0.00003 0.00727 D92 -3.13140 -0.00001 -0.00015 0.00004 -0.00011 -3.13151 D93 3.14134 -0.00000 0.00003 -0.00004 -0.00001 3.14134 D94 0.00230 0.00000 0.00016 -0.00019 -0.00002 0.00227 D95 -0.00314 0.00000 0.00006 0.00000 0.00007 -0.00307 D96 3.14100 0.00001 0.00020 -0.00015 0.00005 3.14105 D97 -0.00173 0.00000 0.00003 0.00001 0.00004 -0.00170 D98 -3.13537 0.00000 0.00016 -0.00015 0.00001 -3.13536 D99 3.13731 -0.00000 -0.00011 0.00016 0.00005 3.13736 D100 0.00368 0.00000 0.00002 0.00000 0.00002 0.00370 D101 -3.13261 0.00000 0.00023 -0.00025 -0.00003 -3.13264 D102 0.01051 0.00002 0.00075 -0.00077 -0.00002 0.01050 D103 -0.00085 -0.00002 -0.00029 0.00005 -0.00024 -0.00109 D104 -3.14091 -0.00001 0.00023 -0.00046 -0.00023 -3.14114 D105 -0.00797 0.00004 0.00072 -0.00065 0.00007 -0.00790 D106 3.13391 -0.00002 -0.00035 0.00028 -0.00006 3.13384 D107 -3.13943 0.00007 0.00126 -0.00097 0.00029 -3.13914 D108 0.00244 0.00001 0.00019 -0.00004 0.00015 0.00260 D109 3.14088 0.00001 0.00010 -0.00003 0.00007 3.14094 D110 -0.00103 0.00002 0.00012 0.00012 0.00024 -0.00078 D111 -0.00226 -0.00001 -0.00043 0.00049 0.00006 -0.00220 D112 3.13902 0.00000 -0.00040 0.00064 0.00024 3.13926 D113 -3.14052 0.00001 0.00019 -0.00016 0.00004 -3.14048 D114 0.00068 0.00000 -0.00003 0.00015 0.00012 0.00080 D115 0.00139 -0.00000 0.00016 -0.00031 -0.00014 0.00124 D116 -3.14060 -0.00001 -0.00006 0.00000 -0.00006 -3.14066 D117 0.00016 -0.00001 -0.00026 0.00031 0.00005 0.00020 D118 -3.14095 -0.00001 -0.00047 0.00054 0.00007 -3.14088 D119 -3.14104 -0.00000 -0.00004 0.00000 -0.00004 -3.14107 D120 0.00104 -0.00001 -0.00024 0.00023 -0.00001 0.00103 D121 3.13974 -0.00005 -0.00095 0.00077 -0.00019 3.13955 D122 -0.00213 0.00000 0.00009 -0.00015 -0.00006 -0.00219 D123 -0.00233 -0.00004 -0.00075 0.00054 -0.00021 -0.00254 D124 3.13899 0.00001 0.00029 -0.00037 -0.00008 3.13890 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.060490 0.001800 NO RMS Displacement 0.011423 0.001200 NO Predicted change in Energy=-1.214847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945007 8.038471 6.744525 2 9 0 -1.998168 10.803529 2.729838 3 9 0 2.426069 9.298165 -0.056271 4 8 0 1.110890 8.452430 4.486107 5 7 0 1.103887 11.288459 5.069504 6 7 0 2.103024 11.103871 5.974296 7 7 0 2.634777 12.773120 4.546239 8 7 0 -0.480989 7.370730 6.512755 9 7 0 3.733964 4.062209 11.964132 10 6 0 2.993801 12.012714 5.617562 11 6 0 1.443107 12.289363 4.231471 12 6 0 -0.102883 10.473905 5.102066 13 6 0 -0.041528 9.217008 4.176503 14 6 0 -1.343271 8.357979 4.397745 15 6 0 -1.399801 7.128886 3.467514 16 6 0 -1.455152 7.910186 5.836271 17 6 0 -2.158526 7.315417 8.098825 18 6 0 -0.850478 7.031097 7.802865 19 6 0 2.962322 4.567254 11.265974 20 6 0 0.132637 6.405855 8.704531 21 6 0 -0.087851 6.344310 10.090459 22 6 0 0.833108 5.741502 10.932799 23 6 0 2.008819 5.187964 10.401802 24 6 0 2.244729 5.249914 9.020598 25 6 0 1.314843 5.853717 8.186569 26 6 0 0.085081 9.642355 2.709429 27 6 0 1.208656 9.275169 1.961537 28 6 0 1.318620 9.673218 0.640433 29 6 0 0.355913 10.432799 -0.001368 30 6 0 -0.768436 10.806942 0.729759 31 6 0 -0.877662 10.410215 2.051693 32 1 0 3.925690 12.135027 6.148623 33 1 0 0.805593 12.632518 3.431946 34 1 0 0.933331 7.984899 5.324410 35 1 0 -2.200577 8.996130 4.178917 36 1 0 -2.703317 7.128481 9.010164 37 1 0 -0.978906 6.783456 10.521250 38 1 0 0.651901 5.703921 11.999510 39 1 0 3.150756 4.824418 8.607763 40 1 0 1.498712 5.893792 7.121396 41 1 0 1.986336 8.680465 2.418162 42 1 0 0.479198 10.722976 -1.036541 43 1 0 -1.556799 11.400312 0.284606 44 1 0 -0.950410 11.103530 4.834423 45 1 0 -0.225829 10.154482 6.135283 46 1 0 -0.538030 6.479479 3.627956 47 1 0 -2.306723 6.554056 3.665125 48 1 0 -1.414779 7.436309 2.420809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.965860 0.000000 3 F 8.757060 5.440809 0.000000 4 O 4.660698 4.275324 4.803974 0.000000 5 N 5.455425 3.915602 5.655352 2.895421 0.000000 6 N 5.955884 5.237986 6.303386 3.198309 1.360513 7 N 7.640900 5.351895 5.770786 4.581944 2.195825 8 N 2.563392 5.328828 7.437614 2.794898 4.465805 9 N 9.362885 12.789642 13.176339 9.059548 10.328209 10 C 7.234231 5.892439 6.315337 4.183440 2.096829 11 C 6.606138 4.037942 5.319607 3.859697 1.348768 12 C 4.087381 3.054214 5.863992 2.437008 1.456314 13 C 4.051404 2.904881 4.900204 1.417215 2.529888 14 C 2.859199 3.031752 5.910172 2.457567 3.876539 15 C 3.735479 3.795421 5.635612 3.015439 5.112424 16 C 1.749586 4.279747 7.191134 2.949837 4.306894 17 C 1.724960 6.404581 9.563231 5.003359 5.967008 18 C 2.553809 6.425266 8.811434 4.107071 5.423646 19 C 8.209104 11.677466 12.282602 8.030504 9.328699 20 C 3.997368 7.718603 9.506679 4.789629 6.164136 21 C 4.714743 8.815480 10.862835 6.106546 7.146666 22 C 6.090309 10.046334 11.659633 6.999009 8.075908 23 C 6.785386 10.317439 11.244516 6.816044 8.152812 24 C 6.315846 9.403110 9.940361 5.665978 7.305935 25 C 4.999896 8.077908 9.002414 4.526403 6.268734 26 C 5.294892 2.385094 3.639751 2.371664 3.052471 27 C 6.454402 3.634542 2.356729 2.657049 3.704561 28 C 7.623047 4.079743 1.361067 4.040134 4.719299 29 C 7.882636 3.624724 2.361346 4.962790 5.196669 30 C 6.969885 2.347886 3.619270 4.815158 4.750878 31 C 5.649934 1.367520 4.073672 3.703192 3.715512 32 H 8.021431 6.968004 6.985511 4.924285 3.137475 33 H 6.793044 3.420415 5.090335 4.321758 2.139408 34 H 4.130509 4.823917 5.736259 0.976148 3.317767 35 H 2.837892 2.325402 6.279642 3.369835 4.119151 36 H 2.453491 7.310657 10.640412 6.063671 6.879609 37 H 4.438949 8.826437 11.393049 6.601187 7.372558 38 H 6.782532 10.906681 12.704649 8.013501 8.911585 39 H 7.138636 9.839268 9.777785 5.857608 7.648057 40 H 4.948568 7.457847 7.998040 3.693478 5.785203 41 H 6.591488 4.525574 2.587999 2.257167 3.822298 42 H 8.914972 4.508818 2.604097 6.004503 6.163910 43 H 7.413478 2.555409 4.516465 5.784392 5.476040 44 H 4.125712 2.370038 6.211187 3.376183 2.075957 45 H 3.498944 3.893521 6.789785 2.720952 2.046933 46 H 4.235209 4.651455 5.504943 2.710700 5.282068 47 H 3.477585 4.362109 6.616513 3.994736 6.001593 48 H 4.625875 3.431328 4.935032 3.417156 5.310209 6 7 8 9 10 6 N 0.000000 7 N 2.260198 0.000000 8 N 4.572025 6.539190 0.000000 9 N 9.387391 11.494056 7.643929 0.000000 10 C 1.321642 1.361928 5.867160 10.199869 0.000000 11 C 2.208691 1.324076 5.753203 11.520769 2.098198 12 C 2.454316 3.618026 3.429680 10.144910 3.496158 13 C 3.375117 4.466010 3.009974 10.073403 4.371023 14 C 4.679999 5.944778 2.488265 10.073836 5.801314 15 C 5.861250 7.021314 3.190015 10.390022 6.912180 16 C 4.783231 6.483813 1.302934 8.904186 6.055721 17 C 6.084967 8.085984 2.309287 7.761791 7.400523 18 C 5.352974 7.464814 1.384289 6.866407 6.661122 19 C 8.453852 10.611237 6.504534 1.156688 9.345610 20 C 5.779963 8.005883 2.472125 5.393258 7.010885 21 C 6.663044 8.915193 3.742735 4.829586 7.850745 22 C 7.413127 9.668393 4.890606 3.506941 8.499909 23 C 7.389834 9.602814 5.107671 2.585406 8.392637 24 C 6.600671 8.761886 4.268100 3.506117 7.607708 25 C 5.751479 7.929210 2.885827 4.830282 6.881275 26 C 4.107004 4.435821 4.466095 11.406223 4.747262 27 C 4.499586 4.577135 5.214919 11.558721 4.903816 28 C 5.577827 5.157226 6.559284 12.866370 5.749025 29 C 6.261892 5.599201 7.246411 13.970284 6.405229 30 C 5.986536 5.478434 6.732995 13.855474 6.284818 31 C 4.975184 4.913583 5.412660 12.642022 5.501968 32 H 2.101377 2.154357 6.499996 9.951246 1.079539 33 H 3.237843 2.146469 6.231620 12.442819 3.154255 34 H 3.393895 5.140771 1.946707 8.204690 4.533737 35 H 5.117318 6.146644 3.323508 10.962296 6.176654 36 H 6.936941 8.960124 3.351787 7.717936 8.235451 37 H 6.988496 9.199757 4.081769 5.630119 8.195956 38 H 8.220002 10.462152 5.845184 3.492217 9.274407 39 H 6.889443 8.941145 4.905338 3.490889 7.787011 40 H 5.368981 7.432848 2.543818 5.639427 6.475956 41 H 4.304951 4.658220 4.956692 10.747467 4.728111 42 H 7.206505 6.325902 8.315731 14.965855 7.229366 43 H 6.771614 6.133142 7.495648 14.773330 7.037288 44 H 3.259259 3.965368 4.119582 11.061479 4.122708 45 H 2.520083 4.191109 2.820792 9.315108 3.753276 46 H 5.819405 7.107732 3.019875 9.673932 6.859231 47 H 6.743809 7.991967 3.479836 10.562799 7.855223 48 H 6.201066 7.028364 4.197653 11.356457 7.113247 11 12 13 14 15 11 C 0.000000 12 C 2.538484 0.000000 13 C 3.412700 1.562121 0.000000 14 C 4.821548 2.551818 1.575251 0.000000 15 C 5.941067 3.942450 2.589948 1.542464 0.000000 16 C 5.491126 2.990041 2.541839 1.510760 2.494895 17 C 7.257294 4.814798 4.845857 3.930594 4.696754 18 C 6.757569 4.439161 4.310813 3.687588 4.371108 19 C 10.555719 9.070710 8.994660 8.948760 9.295485 20 C 7.506081 5.438957 5.332536 4.953534 5.504315 21 C 8.486178 6.475944 6.574908 6.167491 6.797071 22 C 9.389056 7.567640 7.647984 7.368142 7.914619 23 C 9.424589 7.777382 7.693598 7.571936 7.966820 24 C 8.551735 6.939471 6.665587 6.626054 6.902889 25 C 7.554918 5.733258 5.406671 5.262328 5.591496 26 C 3.341780 2.539984 1.532729 2.557386 3.016140 27 C 3.780599 3.608327 2.544095 3.645364 3.698453 28 C 4.444690 4.750572 3.816009 4.788832 4.675022 29 C 4.748237 5.124180 4.369293 5.152116 5.102110 30 C 4.398918 4.435193 3.864755 4.447693 4.628394 31 C 3.697106 3.147874 2.576370 3.151574 3.611690 32 H 3.140464 4.481519 5.304989 6.715179 7.785285 33 H 1.078619 2.876497 3.596900 4.880785 5.929165 34 H 4.470212 2.705241 1.945799 2.486125 3.102310 35 H 4.911678 2.726967 2.170320 1.090915 2.152658 36 H 8.164768 5.764318 5.900114 4.963446 5.693867 37 H 8.703015 6.614710 6.859786 6.333182 7.074719 38 H 10.214522 8.420047 8.603607 8.295274 8.890160 39 H 8.820056 7.402215 7.008679 7.099760 7.241567 40 H 7.018410 5.255496 4.699840 4.644068 4.824695 41 H 4.075209 3.845075 2.737128 3.887033 3.869685 42 H 5.579842 6.171170 5.451140 6.200489 6.060911 43 H 5.036625 5.116642 4.712720 5.120478 5.329225 44 H 2.738370 1.089203 2.194970 2.807682 4.227079 45 H 3.311730 1.088432 2.179367 2.737725 4.201123 46 H 6.167972 4.279929 2.835751 2.183976 1.090927 47 H 6.875734 4.720904 3.533261 2.172351 1.091781 48 H 5.915922 4.258779 2.852923 2.182399 1.091021 16 17 18 19 20 16 C 0.000000 17 C 2.442874 0.000000 18 C 2.237391 1.370919 0.000000 19 C 7.756993 6.618634 5.709736 0.000000 20 C 3.607076 2.538426 1.473242 4.236575 0.000000 21 C 4.734933 3.032714 2.507262 3.720661 1.404706 22 C 5.992823 4.411178 3.780741 2.454265 2.428416 23 C 6.344577 5.215029 4.281027 1.428720 2.807855 24 C 5.559326 4.950214 3.773034 2.454114 2.428380 25 C 4.174426 3.769424 2.494407 3.721815 1.403835 26 C 3.892284 6.284425 5.799744 10.356140 6.813108 27 C 4.896184 7.269446 6.587640 10.574136 7.406669 28 C 6.148075 8.560221 7.936386 11.902720 8.781338 29 C 6.612228 9.036238 8.598431 12.967304 9.594728 30 C 5.910942 8.272015 8.018265 12.800941 9.153059 31 C 4.572381 6.912755 6.670469 11.566704 7.830444 32 H 6.848380 8.003100 7.183203 9.186215 7.330985 33 H 5.761264 7.670549 7.295438 11.448666 8.186840 34 H 2.443857 4.207750 3.199133 7.148376 3.815718 35 H 2.117016 4.265236 4.337871 9.823281 5.712669 36 H 3.498939 1.078092 2.213610 6.614230 2.942488 37 H 4.842040 2.746385 2.732661 4.582515 2.163002 38 H 6.876975 5.070578 4.650846 2.677336 3.408700 39 H 6.198187 5.886643 4.639738 2.677260 3.408717 40 H 3.800356 4.043733 2.697509 4.591229 2.152833 41 H 4.911276 7.163321 6.305787 9.805857 6.937470 42 H 7.673920 10.100691 9.671252 13.978937 10.660493 43 H 6.558377 8.838012 8.724286 13.700496 9.934482 44 H 3.384658 5.144479 5.040471 9.969815 6.182141 45 H 2.576336 3.956147 3.595351 8.228330 4.558699 46 H 2.786520 4.828402 4.222768 8.616750 5.121213 47 H 2.697803 4.501036 4.412382 9.459552 5.600719 48 H 3.448416 5.727796 5.426708 10.277521 6.552976 21 22 23 24 25 21 C 0.000000 22 C 1.386030 0.000000 23 C 2.414559 1.403801 0.000000 24 C 2.789844 2.427106 1.402575 0.000000 25 C 2.415166 2.790419 2.414971 1.387397 0.000000 26 C 8.086199 9.132361 9.094777 7.986769 6.772382 27 C 8.737862 9.649424 9.411885 8.191854 7.104128 28 C 10.117449 11.028459 10.764674 9.521054 8.457705 29 C 10.897598 11.907645 11.767172 10.574772 9.430263 30 C 10.392352 11.503289 11.525384 10.425821 9.191219 31 C 9.043071 10.178293 10.262943 9.216488 7.950186 32 H 8.073351 8.563269 8.368131 7.647134 7.101029 33 H 9.201934 10.185757 10.268789 9.370538 8.295656 34 H 5.142914 6.041266 5.895712 4.781392 3.588794 35 H 6.814843 8.087693 8.422912 7.565498 6.188232 36 H 2.936431 4.257528 5.282659 5.292663 4.295223 37 H 1.082778 2.130360 3.389153 3.872406 3.402415 38 H 2.145182 1.082645 2.158728 3.408392 3.873041 39 H 3.872600 3.408567 2.157490 1.082758 2.146494 40 H 3.396393 3.872082 3.394034 2.139647 1.081670 41 H 8.283961 9.081106 8.714160 7.444972 6.458787 42 H 11.970981 12.969404 12.798898 11.585230 10.462970 43 H 11.129947 12.292999 12.396151 11.340043 10.072342 44 H 7.142835 8.313993 8.645615 7.873868 6.627880 45 H 5.493621 6.603931 6.918319 6.203506 5.007796 46 H 6.479574 7.468960 7.351152 6.191620 4.960410 47 H 6.800905 7.958510 8.116214 7.148258 5.835210 48 H 7.859818 8.965453 8.970637 7.856815 6.572627 26 27 28 29 30 26 C 0.000000 27 C 1.398781 0.000000 28 C 2.409007 1.384143 0.000000 29 C 2.836648 2.433162 1.384080 0.000000 30 C 2.450275 2.787920 2.376786 1.392369 0.000000 31 C 1.396101 2.376800 2.712651 2.395262 1.384498 32 H 5.726409 5.752630 6.572479 7.311860 7.291277 33 H 3.159469 3.687323 4.100390 4.102270 3.621065 34 H 3.210112 3.612412 4.993848 5.889783 5.654270 35 H 2.793070 4.076458 5.036275 5.106314 4.150513 36 H 7.334439 8.342358 9.628295 10.073982 9.264985 37 H 8.386294 9.179474 10.547980 11.217171 10.588013 38 H 10.106342 10.668865 12.051077 12.902363 12.452529 39 H 8.209825 8.231237 9.505048 10.648109 10.640189 40 H 5.959491 6.175920 7.504623 8.523048 8.374487 41 H 2.150543 1.080261 2.142831 3.403392 3.867994 42 H 3.918591 3.408332 2.149154 1.082120 2.164130 43 H 3.415545 3.869893 3.373055 2.162482 1.082481 44 H 2.779006 4.032114 4.978337 5.053834 4.119387 45 H 3.477847 4.500121 5.728029 6.170443 5.471729 46 H 3.351976 3.693744 4.751043 5.440576 5.213403 47 H 4.021402 4.760731 5.658714 5.964684 5.391636 48 H 2.683192 3.236471 3.955372 4.240429 3.826039 31 32 33 34 35 31 C 0.000000 32 H 6.544616 0.000000 33 H 3.110800 4.166874 0.000000 34 H 4.457862 5.182384 5.019771 0.000000 35 H 2.876599 7.159859 4.776855 3.486564 0.000000 36 H 7.907155 8.786220 8.586232 5.248185 5.204018 37 H 9.213958 8.474329 9.362381 5.666326 6.827415 38 H 11.110707 9.290301 11.019629 7.059675 8.951924 39 H 9.508487 7.751961 9.656878 5.068137 8.102754 40 H 7.193546 6.766796 7.713811 2.814523 5.653974 41 H 3.365831 5.441639 4.247426 3.168424 4.553037 42 H 3.387636 8.093132 4.870345 6.940101 6.112626 43 H 2.136380 8.061278 4.123709 6.577646 4.621710 44 H 2.868721 5.154363 2.718141 3.676198 2.536482 45 H 4.143186 4.599767 3.809530 2.590031 3.011441 46 H 4.248604 7.633072 6.301081 2.703544 3.066130 47 H 4.417617 8.726854 6.832905 3.911329 2.497794 48 H 3.044480 8.030888 5.740473 3.774318 2.478198 36 37 38 39 40 36 H 0.000000 37 H 2.318624 0.000000 38 H 4.714133 2.451567 0.000000 39 H 6.304031 4.955135 4.303689 0.000000 40 H 4.769587 4.299895 4.954708 2.466191 0.000000 41 H 8.237475 8.834666 10.121401 7.384859 5.488509 42 H 11.134859 12.297496 13.969945 11.616489 9.534797 43 H 9.782556 11.244474 13.212351 11.605103 9.295139 44 H 6.025820 7.141698 9.113816 8.395529 6.194337 45 H 4.853820 5.582799 7.413978 6.776730 4.701057 46 H 5.837622 6.914063 8.491192 6.414425 4.086009 47 H 5.390426 6.987286 8.884715 7.563425 5.182962 48 H 6.721212 8.138387 9.951073 8.120621 5.741368 41 42 43 44 45 41 H 0.000000 42 H 4.286990 0.000000 43 H 4.950094 2.519821 0.000000 44 H 4.509328 6.054487 4.599633 0.000000 45 H 4.569834 7.228783 6.128132 1.765770 0.000000 46 H 3.560949 6.387453 6.035767 4.796610 4.459799 47 H 4.950443 6.873639 5.956215 4.889229 4.836824 48 H 3.621534 5.132504 4.505203 4.414712 4.753881 46 47 48 46 H 0.000000 47 H 1.770655 0.000000 48 H 1.772404 1.766992 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): 0.2256433 0.0707283 0.0649117 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 3101.2274857338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.009095 0.001480 -0.001348 Rot= 1.000000 -0.000023 -0.000072 0.000216 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 3.66D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3608 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2864 2410. Error on total polarization charges = 0.02051 SCF Done: E(RB3LYP) = -1795.82481675 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000096380 0.000118788 0.000098765 2 9 -0.000008451 0.000037271 -0.000012953 3 9 -0.000074998 0.000028088 0.000047218 4 8 -0.000057358 -0.000035213 0.000047946 5 7 -0.000033615 -0.000127961 0.000001156 6 7 0.000025635 0.000070562 -0.000133900 7 7 -0.000057606 -0.000094767 0.000032126 8 7 0.000117509 0.000001551 -0.000013636 9 7 0.000027637 0.000048242 0.000096816 10 6 0.000170984 0.000053008 0.000118851 11 6 -0.000025800 0.000127369 -0.000048940 12 6 -0.000001563 0.000158756 0.000051603 13 6 0.000104097 -0.000090671 0.000102187 14 6 -0.000085890 -0.000075861 -0.000006654 15 6 0.000022588 0.000018933 -0.000032084 16 6 -0.000122604 -0.000064267 -0.000015672 17 6 -0.000049787 -0.000103116 0.000025867 18 6 -0.000042694 0.000106287 -0.000027356 19 6 -0.000068256 -0.000086374 -0.000224215 20 6 -0.000044661 0.000037598 -0.000005322 21 6 -0.000027047 -0.000025503 0.000120772 22 6 -0.000120765 0.000073612 0.000051953 23 6 0.000038016 0.000038849 0.000045708 24 6 0.000055775 -0.000007473 -0.000076649 25 6 0.000129042 -0.000043151 -0.000024329 26 6 0.000070981 0.000038673 -0.000006141 27 6 -0.000042221 0.000004704 0.000025425 28 6 0.000136742 -0.000049349 -0.000109029 29 6 -0.000089918 0.000038461 0.000072197 30 6 0.000003775 0.000014483 -0.000021976 31 6 0.000004412 -0.000061927 -0.000087953 32 1 0.000002604 -0.000003280 0.000010359 33 1 -0.000004097 -0.000030807 0.000020420 34 1 -0.000031948 0.000040728 -0.000096417 35 1 0.000015991 -0.000104563 0.000024326 36 1 -0.000022133 -0.000003121 -0.000001431 37 1 0.000014217 -0.000039945 0.000024654 38 1 -0.000037356 0.000014488 0.000008667 39 1 0.000012944 -0.000002162 -0.000038290 40 1 0.000020898 -0.000019968 0.000014415 41 1 -0.000009868 -0.000002434 0.000003171 42 1 0.000004930 0.000000268 -0.000010903 43 1 0.000006665 -0.000001064 -0.000003759 44 1 0.000009070 -0.000062779 0.000025920 45 1 -0.000053967 0.000022641 -0.000047419 46 1 -0.000004111 0.000001591 0.000007591 47 1 0.000026527 0.000034920 -0.000001283 48 1 -0.000000706 0.000005884 -0.000031798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224215 RMS 0.000062868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156424 RMS 0.000041924 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= -1.15D-05 DEPred=-1.21D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 6.6887D-01 9.9951D-02 Trust test= 9.46D-01 RLast= 3.33D-02 DXMaxT set to 3.98D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00255 0.00409 0.00657 0.00767 Eigenvalues --- 0.00955 0.01066 0.01251 0.01467 0.01560 Eigenvalues --- 0.01666 0.01756 0.01761 0.01909 0.01972 Eigenvalues --- 0.02054 0.02058 0.02116 0.02122 0.02142 Eigenvalues --- 0.02157 0.02158 0.02161 0.02182 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02250 Eigenvalues --- 0.02268 0.02284 0.02304 0.02422 0.02432 Eigenvalues --- 0.02490 0.02794 0.02935 0.04327 0.04467 Eigenvalues --- 0.04982 0.05375 0.05416 0.05470 0.05585 Eigenvalues --- 0.05941 0.06768 0.07981 0.09697 0.12820 Eigenvalues --- 0.15654 0.15893 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16086 0.16303 0.17795 Eigenvalues --- 0.18153 0.19227 0.20639 0.21907 0.22017 Eigenvalues --- 0.22357 0.22806 0.23101 0.23583 0.23699 Eigenvalues --- 0.24079 0.24087 0.24595 0.24920 0.24990 Eigenvalues --- 0.24999 0.25000 0.25048 0.25249 0.25564 Eigenvalues --- 0.26445 0.26947 0.28316 0.28719 0.29311 Eigenvalues --- 0.29470 0.31506 0.32436 0.34573 0.34671 Eigenvalues --- 0.34748 0.34798 0.34960 0.35079 0.35326 Eigenvalues --- 0.35589 0.35635 0.35646 0.35676 0.35723 Eigenvalues --- 0.35780 0.35912 0.36132 0.36139 0.36242 Eigenvalues --- 0.37126 0.37362 0.40987 0.41466 0.42103 Eigenvalues --- 0.42171 0.42771 0.43237 0.45168 0.45786 Eigenvalues --- 0.46261 0.46415 0.46475 0.46802 0.46954 Eigenvalues --- 0.47840 0.48165 0.48218 0.49128 0.50711 Eigenvalues --- 0.51010 0.51571 0.53152 0.53955 0.58868 Eigenvalues --- 0.62648 0.64257 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.07565770D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44246 -0.22350 0.03275 -0.08984 -0.05521 RFO-DIIS coefs: -0.08208 -0.02459 Iteration 1 RMS(Cart)= 0.00654219 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30624 0.00001 -0.00065 0.00032 -0.00033 3.30591 R2 3.25970 -0.00004 0.00009 -0.00008 0.00000 3.25971 R3 2.58424 0.00001 0.00003 0.00008 0.00011 2.58435 R4 2.57204 -0.00009 0.00031 -0.00056 -0.00025 2.57179 R5 2.67815 -0.00009 0.00011 -0.00054 -0.00043 2.67772 R6 1.84465 -0.00010 0.00020 -0.00043 -0.00023 1.84442 R7 2.57100 0.00005 -0.00016 0.00023 0.00006 2.57106 R8 2.54880 0.00004 -0.00003 0.00014 0.00012 2.54892 R9 2.75203 0.00006 -0.00020 -0.00002 -0.00022 2.75182 R10 2.49754 0.00001 0.00009 0.00002 0.00010 2.49764 R11 2.57367 0.00001 -0.00016 0.00002 -0.00013 2.57354 R12 2.50214 0.00004 -0.00009 0.00006 -0.00003 2.50211 R13 2.46219 0.00004 0.00017 -0.00004 0.00013 2.46232 R14 2.61593 0.00003 -0.00009 0.00009 0.00001 2.61593 R15 2.18582 0.00006 -0.00011 0.00002 -0.00009 2.18574 R16 2.04003 0.00001 -0.00001 0.00006 0.00005 2.04008 R17 2.03829 -0.00002 0.00008 -0.00004 0.00004 2.03833 R18 2.95198 0.00011 -0.00038 0.00054 0.00016 2.95214 R19 2.05829 -0.00005 0.00020 -0.00019 0.00002 2.05831 R20 2.05684 -0.00005 0.00019 -0.00015 0.00004 2.05688 R21 2.97679 0.00008 -0.00028 0.00034 0.00006 2.97685 R22 2.89644 0.00011 -0.00030 0.00056 0.00026 2.89670 R23 2.91483 -0.00001 0.00009 -0.00012 -0.00003 2.91480 R24 2.85492 0.00005 -0.00004 0.00020 0.00016 2.85508 R25 2.06153 -0.00008 0.00016 -0.00022 -0.00006 2.06147 R26 2.06155 -0.00000 0.00001 -0.00002 -0.00001 2.06154 R27 2.06317 -0.00004 0.00010 -0.00014 -0.00004 2.06313 R28 2.06173 0.00003 -0.00005 0.00013 0.00009 2.06182 R29 2.59066 0.00001 0.00007 -0.00000 0.00007 2.59073 R30 2.03730 0.00001 -0.00004 0.00005 0.00001 2.03731 R31 2.78402 -0.00000 0.00001 -0.00002 -0.00001 2.78402 R32 2.69989 -0.00009 0.00025 -0.00023 0.00002 2.69991 R33 2.65451 0.00010 -0.00018 0.00024 0.00006 2.65457 R34 2.65286 0.00014 -0.00030 0.00036 0.00007 2.65293 R35 2.61922 -0.00010 0.00006 -0.00026 -0.00019 2.61902 R36 2.04615 -0.00002 0.00003 -0.00003 -0.00000 2.04615 R37 2.65280 0.00014 -0.00025 0.00038 0.00013 2.65293 R38 2.04590 0.00001 -0.00001 0.00007 0.00006 2.04596 R39 2.65048 0.00005 -0.00018 0.00014 -0.00004 2.65044 R40 2.62180 -0.00008 0.00014 -0.00024 -0.00010 2.62170 R41 2.04612 0.00003 -0.00003 0.00010 0.00008 2.04619 R42 2.04406 -0.00001 0.00001 -0.00003 -0.00002 2.04404 R43 2.64331 -0.00001 -0.00006 0.00000 -0.00006 2.64326 R44 2.63825 0.00006 0.00003 0.00013 0.00016 2.63841 R45 2.61565 0.00005 -0.00008 0.00019 0.00011 2.61576 R46 2.04140 -0.00000 -0.00000 -0.00002 -0.00003 2.04137 R47 2.61553 0.00003 -0.00018 0.00015 -0.00003 2.61550 R48 2.63120 -0.00007 0.00024 -0.00022 0.00002 2.63122 R49 2.04491 0.00001 -0.00006 0.00005 -0.00001 2.04490 R50 2.61632 -0.00001 -0.00006 -0.00004 -0.00010 2.61623 R51 2.04559 -0.00000 0.00003 -0.00001 0.00002 2.04561 A1 1.55938 0.00005 0.00005 0.00021 0.00025 1.55963 A2 1.87349 -0.00008 0.00044 -0.00072 -0.00028 1.87321 A3 1.90624 -0.00007 0.00028 -0.00065 -0.00037 1.90587 A4 2.11506 0.00007 0.00040 0.00032 0.00071 2.11577 A5 2.26187 0.00000 -0.00068 0.00033 -0.00035 2.26152 A6 1.79483 0.00013 -0.00056 0.00118 0.00062 1.79545 A7 1.79288 0.00010 -0.00041 0.00096 0.00056 1.79344 A8 1.96697 -0.00005 0.00019 -0.00020 -0.00001 1.96697 A9 2.00269 -0.00013 0.00060 -0.00131 -0.00071 2.00198 A10 2.12579 0.00006 -0.00035 0.00063 0.00029 2.12608 A11 2.15468 0.00007 -0.00025 0.00068 0.00042 2.15510 A12 1.92812 -0.00002 0.00008 -0.00019 -0.00010 1.92802 A13 2.15077 -0.00002 0.00038 -0.00033 0.00005 2.15082 A14 2.20424 0.00004 -0.00046 0.00052 0.00006 2.20429 A15 1.98695 0.00002 0.00031 -0.00006 0.00025 1.98719 A16 1.89227 0.00002 -0.00071 0.00051 -0.00020 1.89207 A17 1.85352 0.00002 0.00009 0.00041 0.00049 1.85401 A18 1.92846 -0.00001 -0.00007 -0.00032 -0.00039 1.92807 A19 1.90790 -0.00002 0.00001 -0.00000 0.00001 1.90791 A20 1.89126 -0.00002 0.00040 -0.00054 -0.00014 1.89112 A21 1.91408 0.00002 -0.00017 0.00046 0.00029 1.91437 A22 1.92526 -0.00006 0.00078 -0.00099 -0.00022 1.92504 A23 1.86674 0.00001 -0.00037 0.00002 -0.00036 1.86639 A24 1.89980 0.00004 -0.00015 0.00055 0.00040 1.90020 A25 1.92525 -0.00002 0.00000 0.00002 0.00002 1.92527 A26 1.93267 0.00000 -0.00009 -0.00006 -0.00015 1.93252 A27 1.96072 -0.00009 0.00041 -0.00080 -0.00039 1.96033 A28 1.93539 -0.00002 0.00054 -0.00010 0.00044 1.93582 A29 1.87784 0.00006 -0.00064 0.00064 -0.00001 1.87783 A30 1.91277 0.00010 -0.00050 0.00069 0.00018 1.91295 A31 1.89268 -0.00002 0.00010 -0.00029 -0.00019 1.89249 A32 1.88198 -0.00004 0.00008 -0.00012 -0.00004 1.88194 A33 1.93553 -0.00000 -0.00015 -0.00013 -0.00029 1.93524 A34 1.91859 -0.00002 0.00021 -0.00012 0.00009 1.91868 A35 1.93324 0.00001 0.00007 0.00007 0.00015 1.93338 A36 1.89247 0.00001 -0.00008 0.00010 0.00003 1.89250 A37 1.89618 0.00000 -0.00014 0.00005 -0.00010 1.89609 A38 1.88662 0.00000 0.00010 0.00003 0.00013 1.88675 A39 1.97959 -0.00002 -0.00001 -0.00010 -0.00011 1.97948 A40 2.13605 0.00005 0.00055 0.00003 0.00057 2.13662 A41 2.16727 -0.00004 -0.00054 0.00012 -0.00043 2.16684 A42 1.93101 -0.00005 0.00009 -0.00036 -0.00027 1.93074 A43 2.10130 0.00001 -0.00022 0.00018 -0.00003 2.10126 A44 2.25066 0.00005 0.00012 0.00023 0.00034 2.25100 A45 1.98776 0.00007 -0.00032 0.00044 0.00012 1.98788 A46 2.09024 -0.00004 0.00009 -0.00026 -0.00016 2.09008 A47 2.20508 -0.00003 0.00023 -0.00020 0.00003 2.20511 A48 2.11495 -0.00001 0.00012 -0.00006 0.00006 2.11502 A49 2.09794 -0.00003 0.00014 -0.00018 -0.00004 2.09790 A50 2.07029 0.00004 -0.00026 0.00024 -0.00002 2.07027 A51 2.11107 -0.00003 0.00016 -0.00016 -0.00001 2.11106 A52 2.09895 0.00005 -0.00011 0.00033 0.00022 2.09917 A53 2.07305 -0.00002 -0.00005 -0.00016 -0.00021 2.07284 A54 2.09221 -0.00003 0.00020 -0.00016 0.00005 2.09226 A55 2.09749 -0.00002 0.00013 -0.00017 -0.00004 2.09745 A56 2.09345 0.00006 -0.00034 0.00033 -0.00001 2.09344 A57 2.09609 -0.00001 0.00017 -0.00009 0.00009 2.09617 A58 2.09737 -0.00007 0.00027 -0.00030 -0.00003 2.09734 A59 2.08972 0.00008 -0.00044 0.00038 -0.00005 2.08967 A60 2.09264 -0.00006 0.00031 -0.00027 0.00004 2.09267 A61 2.09308 0.00006 -0.00034 0.00033 -0.00001 2.09307 A62 2.09747 -0.00000 0.00003 -0.00006 -0.00003 2.09744 A63 2.11040 -0.00000 0.00003 -0.00003 0.00000 2.11040 A64 2.08508 0.00003 -0.00009 0.00018 0.00008 2.08516 A65 2.08768 -0.00003 0.00007 -0.00015 -0.00008 2.08759 A66 2.10050 -0.00002 -0.00013 0.00008 -0.00005 2.10044 A67 2.14911 0.00006 -0.00007 0.00015 0.00008 2.14918 A68 2.03353 -0.00005 0.00019 -0.00021 -0.00002 2.03352 A69 2.09283 0.00002 -0.00023 0.00019 -0.00004 2.09280 A70 2.09067 -0.00002 0.00003 -0.00020 -0.00018 2.09049 A71 2.09968 -0.00000 0.00021 0.00001 0.00021 2.09990 A72 2.06458 0.00001 -0.00011 0.00019 0.00008 2.06467 A73 2.07124 0.00001 -0.00017 0.00008 -0.00008 2.07116 A74 2.14736 -0.00003 0.00028 -0.00028 -0.00000 2.14736 A75 2.05516 0.00003 -0.00015 0.00022 0.00007 2.05523 A76 2.10773 -0.00002 0.00010 -0.00025 -0.00016 2.10757 A77 2.12029 -0.00001 0.00005 0.00004 0.00009 2.12038 A78 2.08068 -0.00001 0.00002 -0.00010 -0.00007 2.08061 A79 2.11702 -0.00000 0.00006 0.00005 0.00012 2.11713 A80 2.08549 0.00001 -0.00009 0.00004 -0.00004 2.08545 A81 2.08242 0.00002 -0.00006 0.00009 0.00002 2.08244 A82 2.04397 -0.00006 0.00018 -0.00026 -0.00009 2.04388 A83 2.15680 0.00004 -0.00011 0.00018 0.00006 2.15686 A84 3.14289 -0.00016 0.00143 -0.00863 -0.00720 3.13569 A85 3.14431 -0.00012 0.00083 -0.00582 -0.00499 3.13932 D1 0.00120 -0.00008 0.00089 -0.00371 -0.00282 -0.00162 D2 3.11868 -0.00005 0.00005 -0.00150 -0.00145 3.11723 D3 0.00530 0.00008 -0.00087 0.00369 0.00282 0.00812 D4 -3.11545 0.00003 -0.00066 0.00158 0.00092 -3.11453 D5 1.31095 0.00003 0.00359 -0.00152 0.00207 1.31302 D6 -0.78131 -0.00000 0.00340 -0.00187 0.00153 -0.77978 D7 -2.88438 0.00002 0.00328 -0.00123 0.00205 -2.88233 D8 -0.00361 0.00001 -0.00026 0.00012 -0.00014 -0.00375 D9 -3.14115 0.00002 0.00116 0.00052 0.00169 -3.13946 D10 0.00318 0.00000 0.00017 0.00012 0.00029 0.00346 D11 -3.12768 -0.00000 -0.00030 -0.00018 -0.00049 -3.12817 D12 3.14027 -0.00001 -0.00141 -0.00033 -0.00174 3.13853 D13 0.00941 -0.00002 -0.00188 -0.00063 -0.00251 0.00690 D14 -1.63053 0.00002 0.00246 0.00027 0.00272 -1.62781 D15 2.49877 0.00001 0.00286 0.00034 0.00321 2.50198 D16 0.46960 0.00001 0.00271 0.00051 0.00322 0.47282 D17 1.51603 0.00003 0.00420 0.00076 0.00496 1.52099 D18 -0.63786 0.00002 0.00461 0.00084 0.00544 -0.63241 D19 -2.66703 0.00003 0.00445 0.00100 0.00545 -2.66157 D20 0.00300 -0.00001 0.00027 -0.00032 -0.00005 0.00295 D21 3.13737 -0.00000 0.00016 -0.00020 -0.00004 3.13733 D22 -0.00118 0.00001 -0.00018 0.00039 0.00022 -0.00097 D23 -3.13542 0.00000 -0.00006 0.00027 0.00021 -3.13521 D24 -0.00125 -0.00001 -0.00000 -0.00029 -0.00030 -0.00154 D25 3.12920 -0.00001 0.00050 0.00001 0.00051 3.12971 D26 -0.00739 0.00006 -0.00065 0.00266 0.00201 -0.00538 D27 -3.12437 0.00003 0.00019 0.00041 0.00060 -3.12377 D28 0.01175 0.00000 -0.00004 0.00028 0.00023 0.01198 D29 3.13892 -0.00002 0.00020 -0.00112 -0.00092 3.13800 D30 0.94679 0.00001 0.00020 0.00186 0.00205 0.94884 D31 3.05453 -0.00002 0.00095 0.00126 0.00221 3.05675 D32 -1.10486 0.00000 0.00075 0.00155 0.00230 -1.10256 D33 3.08087 0.00004 -0.00057 0.00224 0.00167 3.08254 D34 -1.09457 0.00001 0.00019 0.00164 0.00183 -1.09274 D35 1.02922 0.00003 -0.00001 0.00193 0.00192 1.03114 D36 -1.12249 -0.00001 -0.00012 0.00138 0.00127 -1.12123 D37 0.98525 -0.00004 0.00064 0.00079 0.00143 0.98668 D38 3.10905 -0.00002 0.00044 0.00107 0.00151 3.11056 D39 -1.09117 -0.00001 0.00203 -0.00049 0.00154 -1.08963 D40 1.05592 0.00004 0.00207 -0.00025 0.00182 1.05774 D41 3.11014 0.00002 0.00208 -0.00007 0.00201 3.11216 D42 3.09115 -0.00003 0.00186 -0.00080 0.00106 3.09222 D43 -1.04495 0.00002 0.00189 -0.00055 0.00134 -1.04360 D44 1.00928 0.00000 0.00191 -0.00037 0.00153 1.01082 D45 0.97187 -0.00004 0.00201 -0.00113 0.00087 0.97275 D46 3.11896 0.00001 0.00204 -0.00089 0.00115 3.12012 D47 -1.10999 -0.00001 0.00206 -0.00071 0.00134 -1.10865 D48 -0.01522 -0.00002 0.00235 -0.00095 0.00139 -0.01382 D49 3.13711 -0.00003 0.00329 -0.00249 0.00080 3.13791 D50 2.06543 0.00000 0.00192 -0.00038 0.00155 2.06698 D51 -1.06543 -0.00001 0.00287 -0.00191 0.00095 -1.06448 D52 -2.11355 0.00005 0.00168 0.00028 0.00196 -2.11159 D53 1.03877 0.00003 0.00263 -0.00126 0.00137 1.04014 D54 1.03237 -0.00000 -0.00076 0.00122 0.00046 1.03283 D55 3.12490 -0.00001 -0.00082 0.00119 0.00037 3.12527 D56 -1.07447 -0.00001 -0.00052 0.00120 0.00068 -1.07380 D57 -1.12738 0.00001 -0.00137 0.00141 0.00004 -1.12734 D58 0.96515 0.00001 -0.00143 0.00138 -0.00005 0.96510 D59 3.04896 0.00001 -0.00113 0.00139 0.00026 3.04922 D60 3.10554 0.00001 -0.00124 0.00133 0.00010 3.10563 D61 -1.08511 0.00001 -0.00130 0.00130 0.00000 -1.08511 D62 0.99870 0.00000 -0.00100 0.00131 0.00031 0.99901 D63 2.33449 0.00000 -0.00382 -0.00283 -0.00666 2.32784 D64 -0.83385 0.00004 -0.00474 -0.00039 -0.00513 -0.83898 D65 -1.77415 -0.00005 -0.00328 -0.00344 -0.00672 -1.78088 D66 1.34069 -0.00002 -0.00420 -0.00100 -0.00520 1.33549 D67 0.28279 -0.00004 -0.00340 -0.00347 -0.00687 0.27593 D68 -2.88555 -0.00000 -0.00432 -0.00103 -0.00535 -2.89089 D69 -0.01058 -0.00006 0.00071 -0.00307 -0.00235 -0.01293 D70 -3.13662 -0.00004 0.00046 -0.00157 -0.00111 -3.13773 D71 3.10790 -0.00001 0.00048 -0.00073 -0.00025 3.10765 D72 -0.01814 0.00002 0.00022 0.00077 0.00099 -0.01715 D73 2.86841 0.00006 0.00335 0.00402 0.00737 2.87578 D74 -0.27597 0.00005 0.00340 0.00373 0.00712 -0.26885 D75 -0.28956 0.00003 0.00362 0.00244 0.00606 -0.28349 D76 2.84925 0.00003 0.00366 0.00215 0.00582 2.85506 D77 3.12869 -0.00000 0.00025 -0.00018 0.00007 3.12876 D78 -0.02924 0.00001 0.00012 0.00030 0.00042 -0.02883 D79 -0.01016 0.00000 0.00021 0.00010 0.00031 -0.00984 D80 3.11509 0.00002 0.00008 0.00058 0.00066 3.11576 D81 -3.13067 0.00000 -0.00017 0.00010 -0.00008 -3.13074 D82 0.00301 -0.00000 -0.00009 0.00010 0.00001 0.00301 D83 0.00821 -0.00001 -0.00013 -0.00019 -0.00032 0.00789 D84 -3.14130 -0.00001 -0.00005 -0.00019 -0.00024 -3.14154 D85 0.00556 -0.00000 -0.00015 -0.00004 -0.00019 0.00537 D86 3.13820 0.00001 -0.00015 0.00029 0.00014 3.13835 D87 -3.11993 -0.00001 -0.00002 -0.00052 -0.00054 -3.12047 D88 0.01271 -0.00001 -0.00002 -0.00018 -0.00020 0.01251 D89 3.13994 0.00001 -0.00006 0.00047 0.00041 3.14035 D90 0.00116 0.00000 0.00001 0.00006 0.00006 0.00122 D91 0.00727 0.00000 -0.00006 0.00014 0.00008 0.00735 D92 -3.13151 -0.00001 0.00001 -0.00027 -0.00027 -3.13178 D93 3.14134 -0.00001 0.00014 -0.00056 -0.00042 3.14092 D94 0.00227 -0.00000 -0.00003 -0.00029 -0.00032 0.00195 D95 -0.00307 -0.00000 0.00007 -0.00014 -0.00007 -0.00314 D96 3.14105 0.00000 -0.00010 0.00013 0.00003 3.14108 D97 -0.00170 0.00000 -0.00001 0.00021 0.00020 -0.00150 D98 -3.13536 0.00000 -0.00009 0.00021 0.00012 -3.13524 D99 3.13736 -0.00000 0.00016 -0.00006 0.00011 3.13746 D100 0.00370 -0.00000 0.00008 -0.00006 0.00002 0.00372 D101 -3.13264 -0.00001 0.00025 -0.00063 -0.00039 -3.13303 D102 0.01050 -0.00000 0.00026 -0.00079 -0.00053 0.00997 D103 -0.00109 0.00001 -0.00064 0.00081 0.00017 -0.00092 D104 -3.14114 0.00001 -0.00062 0.00065 0.00003 -3.14111 D105 -0.00790 0.00002 -0.00017 0.00105 0.00088 -0.00702 D106 3.13384 0.00000 -0.00017 0.00041 0.00024 3.13408 D107 -3.13914 0.00001 0.00074 -0.00043 0.00031 -3.13884 D108 0.00260 -0.00001 0.00074 -0.00107 -0.00033 0.00227 D109 3.14094 -0.00000 0.00022 -0.00024 -0.00002 3.14093 D110 -0.00078 0.00000 0.00018 -0.00007 0.00012 -0.00066 D111 -0.00220 -0.00000 0.00021 -0.00008 0.00012 -0.00208 D112 3.13926 -0.00000 0.00017 0.00009 0.00026 3.13952 D113 -3.14048 -0.00000 0.00018 -0.00030 -0.00012 -3.14060 D114 0.00080 0.00000 0.00001 0.00003 0.00005 0.00084 D115 0.00124 -0.00001 0.00022 -0.00048 -0.00026 0.00099 D116 -3.14066 -0.00000 0.00005 -0.00014 -0.00009 -3.14075 D117 0.00020 0.00000 -0.00013 0.00024 0.00010 0.00031 D118 -3.14088 0.00000 -0.00018 0.00031 0.00014 -3.14074 D119 -3.14107 -0.00000 0.00003 -0.00010 -0.00007 -3.14114 D120 0.00103 -0.00000 -0.00001 -0.00002 -0.00003 0.00100 D121 3.13955 -0.00001 -0.00036 -0.00007 -0.00043 3.13912 D122 -0.00219 0.00001 -0.00036 0.00056 0.00019 -0.00199 D123 -0.00254 -0.00001 -0.00031 -0.00015 -0.00046 -0.00300 D124 3.13890 0.00001 -0.00032 0.00048 0.00016 3.13907 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.030126 0.001800 NO RMS Displacement 0.006545 0.001200 NO Predicted change in Energy=-3.023857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940346 8.049582 6.749359 2 9 0 -1.996345 10.804965 2.730238 3 9 0 2.424201 9.293276 -0.058094 4 8 0 1.113462 8.454892 4.486465 5 7 0 1.103512 11.293376 5.065447 6 7 0 2.106902 11.110558 5.965934 7 7 0 2.627328 12.784476 4.540009 8 7 0 -0.479862 7.370566 6.514930 9 7 0 3.725375 4.052569 11.969104 10 6 0 2.993431 12.023255 5.608263 11 6 0 1.436095 12.297545 4.228563 12 6 0 -0.101280 10.476251 5.101458 13 6 0 -0.039485 9.218357 4.177132 14 6 0 -1.340319 8.358191 4.399517 15 6 0 -1.394635 7.127583 3.471187 16 6 0 -1.452852 7.912769 5.838818 17 6 0 -2.156304 7.321814 8.102550 18 6 0 -0.849378 7.033199 7.805630 19 6 0 2.957685 4.554954 11.264773 20 6 0 0.132240 6.404337 8.706401 21 6 0 -0.090793 6.336558 10.091666 22 6 0 0.828805 5.730463 10.932964 23 6 0 2.005706 5.179543 10.401700 24 6 0 2.244058 5.247586 9.021226 25 6 0 1.315506 5.854643 8.188163 26 6 0 0.086208 9.642261 2.709419 27 6 0 1.208839 9.273433 1.960974 28 6 0 1.317787 9.669773 0.639212 29 6 0 0.355005 10.429242 -0.002575 30 6 0 -0.768539 10.804891 0.729039 31 6 0 -0.876810 10.409752 2.051475 32 1 0 3.926856 12.147647 6.136187 33 1 0 0.794644 12.640091 3.431906 34 1 0 0.935906 7.986683 5.324249 35 1 0 -2.198259 8.994809 4.178878 36 1 0 -2.701203 7.137275 9.014318 37 1 0 -0.982920 6.773056 10.522921 38 1 0 0.645541 5.687979 11.999171 39 1 0 3.150973 4.824119 8.608149 40 1 0 1.501323 5.899260 7.123519 41 1 0 1.986525 8.678943 2.417833 42 1 0 0.477661 10.718029 -1.038204 43 1 0 -1.557015 11.398162 0.283929 44 1 0 -0.950583 11.103780 4.834485 45 1 0 -0.222020 10.157780 6.135251 46 1 0 -0.532155 6.479622 3.633611 47 1 0 -2.300976 6.551918 3.668918 48 1 0 -1.408850 7.433196 2.423892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963528 0.000000 3 F 8.755944 5.440701 0.000000 4 O 4.660292 4.275287 4.803535 0.000000 5 N 5.450738 3.911632 5.656438 2.896948 0.000000 6 N 5.954665 5.234477 6.300168 3.198173 1.360548 7 N 7.635406 5.345286 5.776875 4.586933 2.195786 8 N 2.563201 5.330920 7.438753 2.798056 4.471746 9 N 9.362355 12.794123 13.183761 9.066004 10.342336 10 C 7.232004 5.887709 6.315410 4.186398 2.097418 11 C 6.599457 4.031677 5.327045 3.864788 1.348830 12 C 4.082229 3.053196 5.865020 2.437151 1.456199 13 C 4.049368 2.905190 4.900255 1.416987 2.530069 14 C 2.859560 3.033738 5.909001 2.457224 3.876994 15 C 3.739748 3.799236 5.632900 3.013816 5.112361 16 C 1.749412 4.280590 7.191030 2.951054 4.308317 17 C 1.724962 6.404660 9.563671 5.005128 5.968559 18 C 2.553603 6.426613 8.812629 4.109843 5.428765 19 C 8.209029 11.680896 12.285912 8.034683 9.342158 20 C 3.997202 7.720811 9.508703 4.793269 6.172731 21 C 4.714384 8.819774 10.866692 6.111942 7.159558 22 C 6.089939 10.050709 11.663717 7.004348 8.090069 23 C 6.785289 10.320519 11.247455 6.820118 8.165078 24 C 6.315901 9.404361 9.941535 5.668255 7.314411 25 C 5.000019 8.078551 9.003008 4.528210 6.275038 26 C 5.293182 2.385233 3.639661 2.371285 3.051550 27 C 6.453075 3.634633 2.356722 2.656541 3.705269 28 C 7.621720 4.079770 1.360933 4.039684 4.719488 29 C 7.881036 3.624676 2.361159 4.962338 5.195367 30 C 6.967979 2.347830 3.619136 4.814839 4.748434 31 C 5.647894 1.367578 4.073509 3.702951 3.713018 32 H 8.020510 6.963304 6.983876 4.926785 3.138078 33 H 6.784424 3.413157 5.102619 4.327774 2.139509 34 H 4.130402 4.823868 5.735140 0.976026 3.321037 35 H 2.837520 2.327228 6.277591 3.369513 4.119600 36 H 2.453473 7.310159 10.640807 6.065413 6.880597 37 H 4.438559 8.832283 11.398152 6.607737 7.387185 38 H 6.782055 10.912205 12.709817 8.019695 8.927863 39 H 7.138828 9.839473 9.777798 5.858518 7.654679 40 H 4.948969 7.456577 7.996663 3.692660 5.787088 41 H 6.590316 4.525573 2.588278 2.256474 3.824242 42 H 8.913446 4.508816 2.603758 6.003999 6.162570 43 H 7.411368 2.555253 4.516370 5.784081 5.472869 44 H 4.117527 2.368705 6.213245 3.376093 2.075716 45 H 3.494413 3.893737 6.790241 2.720631 2.047216 46 H 4.239345 4.654946 5.503215 2.708709 5.281835 47 H 3.484381 4.366043 6.613091 3.993505 6.001855 48 H 4.629803 3.436252 4.930765 3.414693 5.309498 6 7 8 9 10 6 N 0.000000 7 N 2.259670 0.000000 8 N 4.580424 6.547164 0.000000 9 N 9.405993 11.517089 7.644680 0.000000 10 C 1.321695 1.361857 5.876506 10.223888 0.000000 11 C 2.208479 1.324060 5.759643 11.538475 2.098595 12 C 2.454737 3.617793 3.433148 10.152415 3.496757 13 C 3.374494 4.467748 3.012236 10.078411 4.371975 14 C 4.681081 5.945919 2.488124 10.074636 5.803029 15 C 5.860769 7.022749 3.187510 10.386761 6.913018 16 C 4.786842 6.486007 1.303005 8.904807 6.059593 17 C 6.090536 8.087985 2.309409 7.760951 7.405727 18 C 5.361803 7.471877 1.384292 6.866370 6.670552 19 C 8.472158 10.632808 6.504261 1.156643 9.368719 20 C 5.792923 8.018133 2.472005 5.393206 7.025462 21 C 6.681511 8.932229 3.743472 4.827476 7.870950 22 C 7.433057 9.688325 4.890968 3.504146 8.522751 23 C 7.406969 9.621894 5.107407 2.585361 8.413622 24 C 6.612719 8.776839 4.267119 3.508896 7.623619 25 C 5.761011 7.940559 2.884628 4.832231 6.893699 26 C 4.104143 4.436424 4.467992 11.411835 4.745985 27 C 4.496804 4.581588 5.216429 11.565165 4.903978 28 C 5.574275 5.160668 6.560637 12.873070 5.747880 29 C 6.257510 5.598718 7.247784 13.976496 6.401848 30 C 5.982195 5.474866 6.734572 13.861031 6.280417 31 C 4.971586 4.910305 5.414486 12.647263 5.498445 32 H 2.101612 2.154556 6.510232 9.979669 1.079565 33 H 3.237714 2.146502 6.236770 12.458670 3.154628 34 H 3.397290 5.147305 1.949801 8.210511 4.539601 35 H 5.119021 6.146403 3.323882 10.963704 6.178047 36 H 6.942441 8.961225 3.351972 7.716676 8.240320 37 H 7.009069 9.217716 4.083390 5.626770 8.217653 38 H 8.242565 10.484600 5.845898 3.487241 9.300109 39 H 6.898600 8.954956 4.903969 3.495890 7.800749 40 H 5.372555 7.439664 2.541695 5.642373 6.482723 41 H 4.303052 4.665796 4.957935 10.754242 4.730446 42 H 7.201837 6.325166 8.316983 14.972177 7.225526 43 H 6.766992 6.127381 7.497143 14.778521 7.031772 44 H 3.260128 3.963950 4.120966 11.067382 4.123034 45 H 2.521970 4.190836 2.824748 9.321447 3.754576 46 H 5.818068 7.110208 3.016375 9.669416 6.860092 47 H 6.744396 7.993232 3.476554 10.557308 7.856674 48 H 6.199159 7.028861 4.195656 11.353413 7.112590 11 12 13 14 15 11 C 0.000000 12 C 2.538224 0.000000 13 C 3.414876 1.562208 0.000000 14 C 4.822469 2.552276 1.575281 0.000000 15 C 5.942656 3.942604 2.589619 1.542447 0.000000 16 C 5.492285 2.990298 2.542315 1.510845 2.495112 17 C 7.257480 4.814577 4.846308 3.930949 4.697594 18 C 6.762554 4.441487 4.312405 3.687578 4.369623 19 C 10.572190 9.077746 8.998056 8.948139 9.289838 20 C 7.515382 5.443402 5.335023 4.953304 5.501081 21 C 8.499454 6.483775 6.579446 6.168377 6.793855 22 C 9.404486 7.575884 7.652489 7.368580 7.910357 23 C 9.439175 7.783769 7.696757 7.571386 7.961733 24 C 8.562964 6.942919 6.666846 6.624486 6.897638 25 C 7.563330 5.735354 5.407304 5.260703 5.587048 26 C 3.343729 2.540185 1.532865 2.557391 3.016089 27 C 3.786668 3.609130 2.544150 3.644497 3.696416 28 C 4.450014 4.751400 3.816129 4.788076 4.673333 29 C 4.749930 5.124603 4.369418 5.151872 5.101883 30 C 4.397168 4.435232 3.864965 4.448110 4.629683 31 C 3.694997 3.147740 2.576617 3.152308 3.613359 32 H 3.140922 4.482199 5.305704 6.717077 7.785983 33 H 1.078638 2.876158 3.599916 4.881496 5.931460 34 H 4.475963 2.706166 1.945324 2.484823 3.098921 35 H 4.911116 2.728212 2.170319 1.090883 2.152481 36 H 8.163888 5.763578 5.900340 4.963772 5.695043 37 H 8.717256 6.624440 6.865756 6.335334 7.072634 38 H 10.231993 8.429931 8.609130 8.296289 8.886016 39 H 8.830270 7.404094 7.008727 7.097460 7.235805 40 H 7.023038 5.254132 4.698051 4.641277 4.820257 41 H 4.083624 3.845917 2.736935 3.885594 3.866331 42 H 5.581424 6.171635 5.451256 6.200218 6.060644 43 H 5.032666 5.116411 4.712905 5.121176 5.331306 44 H 2.736503 1.089212 2.194774 2.807018 4.226808 45 H 3.311102 1.088453 2.179464 2.738957 4.201709 46 H 6.170591 4.279400 2.835279 2.183749 1.090920 47 H 6.876855 4.721358 3.533062 2.172386 1.091761 48 H 5.917131 4.259024 2.852335 2.182523 1.091067 16 17 18 19 20 16 C 0.000000 17 C 2.443063 0.000000 18 C 2.237448 1.370954 0.000000 19 C 7.756851 6.618765 5.709737 0.000000 20 C 3.607065 2.538470 1.473238 4.236582 0.000000 21 C 4.735648 3.032103 2.507333 3.720686 1.404740 22 C 5.993224 4.410727 3.780693 2.454393 2.428352 23 C 6.344449 5.215145 4.281019 1.428730 2.807852 24 C 5.558603 4.950714 3.772987 2.454080 2.428366 25 C 4.173621 3.770064 2.494403 3.721757 1.403871 26 C 3.892684 6.284839 5.801198 10.359544 6.815429 27 C 4.896292 7.269935 6.588998 10.577484 7.408884 28 C 6.148122 8.560586 7.937611 11.906015 8.783401 29 C 6.612326 9.036362 8.599518 12.970518 9.596653 30 C 5.911218 8.272024 8.019372 12.804224 9.155030 31 C 4.572824 6.912885 6.671744 11.570086 7.832597 32 H 6.853019 8.009999 7.194236 9.213613 7.347838 33 H 5.761252 7.668577 7.298596 11.463071 8.194126 34 H 2.444669 4.209842 3.202128 7.152215 3.819509 35 H 2.117037 4.265662 4.338286 9.823746 5.713163 36 H 3.499082 1.078096 2.213824 6.614828 2.942858 37 H 4.843615 2.745207 2.732980 4.582432 2.163165 38 H 6.877710 5.069853 4.650826 2.677516 3.408663 39 H 6.197108 5.887384 4.639706 2.677212 3.408737 40 H 3.798924 4.044798 2.697570 4.591093 2.152907 41 H 4.911157 7.163856 6.307073 9.809117 6.939617 42 H 7.673969 10.100764 9.672249 13.982033 10.662297 43 H 6.558628 8.837793 8.725229 13.703683 9.936292 44 H 3.382825 5.141720 5.040593 9.975484 6.184578 45 H 2.577381 3.956567 3.598160 8.234937 4.563403 46 H 2.786491 4.828930 4.220524 8.609180 5.116668 47 H 2.698092 4.502306 4.410346 9.451899 5.596298 48 H 3.448716 5.728721 5.425505 10.271907 6.550070 21 22 23 24 25 21 C 0.000000 22 C 1.385927 0.000000 23 C 2.414562 1.403869 0.000000 24 C 2.789844 2.427108 1.402552 0.000000 25 C 2.415210 2.790382 2.414929 1.387343 0.000000 26 C 8.090523 9.136756 9.097885 7.988016 6.773025 27 C 8.741991 9.653686 9.414923 8.193063 7.104743 28 C 10.121428 11.032615 10.767617 9.522178 8.458244 29 C 10.901490 11.911718 11.770008 10.575777 9.430679 30 C 10.396351 11.507450 11.528285 10.426876 9.191666 31 C 9.047287 10.182619 10.265976 9.217658 7.950737 32 H 8.096670 8.589950 8.392848 7.665905 7.115592 33 H 9.212542 10.198529 10.281268 9.380321 8.302745 34 H 5.148328 6.046460 5.899578 4.783467 3.590501 35 H 6.816801 8.089298 8.423366 7.564668 6.187209 36 H 2.935314 4.256910 5.283232 5.294014 4.296700 37 H 1.082776 2.130137 3.389080 3.872407 3.402549 38 H 2.145092 1.082676 2.158812 3.408425 3.873037 39 H 3.872640 3.408620 2.157496 1.082798 2.146463 40 H 3.396462 3.872034 3.393946 2.139539 1.081659 41 H 8.287926 9.085224 8.717127 7.446162 6.459384 42 H 11.974741 12.973356 12.801608 11.586114 10.463286 43 H 11.133792 12.297027 12.398931 11.340991 10.072680 44 H 7.148678 8.320469 8.650440 7.875883 6.628405 45 H 5.502016 6.612369 6.924464 6.206481 5.009533 46 H 6.474700 7.462842 7.344248 6.184793 4.954634 47 H 6.795806 7.952149 8.109333 7.141836 5.829984 48 H 7.857139 8.961624 8.965688 7.851461 6.568163 26 27 28 29 30 26 C 0.000000 27 C 1.398751 0.000000 28 C 2.409004 1.384201 0.000000 29 C 2.836635 2.433198 1.384064 0.000000 30 C 2.450348 2.788019 2.376829 1.392380 0.000000 31 C 1.396187 2.376835 2.712621 2.395176 1.384447 32 H 5.724533 5.751619 6.569920 7.307218 7.286081 33 H 3.163992 3.697239 4.110427 4.108137 3.621738 34 H 3.209402 3.611348 4.992815 5.888853 5.653617 35 H 2.792363 4.074928 5.034619 5.105027 4.149926 36 H 7.334601 8.342736 9.628511 10.073818 9.264580 37 H 8.392031 9.184913 10.553290 11.222469 10.593478 38 H 10.111810 10.674183 12.056337 12.907590 12.457860 39 H 8.209890 8.231233 9.504993 10.647976 10.640139 40 H 5.957926 6.174338 7.503112 8.521502 8.372984 41 H 2.150397 1.080247 2.143000 3.403495 3.868081 42 H 3.918570 3.408306 2.149041 1.082114 2.164187 43 H 3.415606 3.869999 3.373134 2.162570 1.082491 44 H 2.779726 4.033650 4.980180 5.055364 4.120335 45 H 3.478087 4.500446 5.728490 6.170863 5.472162 46 H 3.352430 3.692445 4.750344 5.441360 5.215397 47 H 4.021133 4.758415 5.656464 5.963870 5.392498 48 H 2.682666 3.233120 3.952456 4.239720 3.827644 31 32 33 34 35 31 C 0.000000 32 H 6.540670 0.000000 33 H 3.110266 4.167301 0.000000 34 H 4.457382 5.188318 5.025447 0.000000 35 H 2.876480 7.161598 4.775302 3.485855 0.000000 36 H 7.906877 8.793102 8.582846 5.250397 5.204312 37 H 9.219665 8.499150 9.373597 5.672828 6.830821 38 H 11.116176 9.320350 11.034134 7.065617 8.954290 39 H 9.508539 7.768310 9.666188 5.068760 8.101072 40 H 7.192057 6.774981 7.717914 2.813255 5.651570 41 H 3.365799 5.442696 4.259062 3.167061 4.551205 42 H 3.387586 8.087808 4.876134 6.939096 6.111299 43 H 2.136316 8.055029 4.120976 6.577056 4.621463 44 H 2.869192 5.154949 2.715381 3.676275 2.536587 45 H 4.143606 4.601385 3.808352 2.590787 3.014202 46 H 4.250631 7.633621 6.304954 2.699017 3.065842 47 H 4.418966 8.728430 6.834097 3.908463 2.497665 48 H 3.046580 8.029754 5.743103 3.770451 2.478261 36 37 38 39 40 36 H 0.000000 37 H 2.315391 0.000000 38 H 4.712802 2.451243 0.000000 39 H 6.305841 4.955177 4.303775 0.000000 40 H 4.771690 4.300107 4.954693 2.466049 0.000000 41 H 8.238030 8.839822 10.126507 7.384823 5.486851 42 H 11.134638 12.302671 13.975075 11.616234 9.533212 43 H 9.781820 11.249806 13.217576 11.604990 9.293618 44 H 6.022361 7.149442 9.122020 8.396275 6.191812 45 H 4.853743 5.593476 7.424106 6.777923 4.699104 46 H 5.838603 6.910274 8.485061 6.407195 4.080602 47 H 5.392228 6.983089 8.878146 7.556787 5.178582 48 H 6.722459 8.137043 9.947475 8.114450 5.736598 41 42 43 44 45 41 H 0.000000 42 H 4.287043 0.000000 43 H 4.950188 2.520024 0.000000 44 H 4.510724 6.056167 4.600215 0.000000 45 H 4.569882 7.229238 6.128517 1.765704 0.000000 46 H 3.557931 6.388245 6.038438 4.795833 4.459062 47 H 4.946930 6.872722 5.957995 4.888922 4.838088 48 H 3.616697 5.131780 4.508032 4.415218 4.754588 46 47 48 46 H 0.000000 47 H 1.770650 0.000000 48 H 1.772375 1.767096 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): 0.2257444 0.0706222 0.0648843 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 3100.8623441427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.013908 0.000804 0.001340 Rot= 1.000000 0.000034 -0.000147 0.000333 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1111 317. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3659 733. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82481731 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000084013 -0.000090902 0.000007867 2 9 -0.000002965 -0.000012089 -0.000013716 3 9 0.000003283 -0.000003097 0.000012862 4 8 -0.000007644 -0.000112915 0.000209488 5 7 0.000203682 0.000066633 0.000027318 6 7 -0.000004201 -0.000099484 0.000077954 7 7 0.000007883 0.000100400 -0.000105249 8 7 0.000089722 -0.000011892 -0.000088137 9 7 0.000187965 -0.000224329 -0.000092346 10 6 -0.000170892 -0.000069784 -0.000020463 11 6 0.000066647 0.000072473 -0.000031471 12 6 -0.000058532 0.000027025 0.000043584 13 6 0.000058706 0.000024149 -0.000025911 14 6 -0.000189897 0.000000357 -0.000024713 15 6 0.000055929 -0.000001706 -0.000012875 16 6 0.000084716 0.000088732 0.000047174 17 6 0.000021589 0.000128006 0.000003810 18 6 -0.000036018 -0.000046674 -0.000071208 19 6 -0.000347055 0.000418323 0.000241325 20 6 -0.000043169 0.000006092 -0.000035838 21 6 -0.000018718 0.000008347 0.000080912 22 6 -0.000049153 -0.000008371 0.000154588 23 6 0.000148236 -0.000165874 -0.000226155 24 6 0.000051661 -0.000033283 -0.000057082 25 6 0.000100843 0.000000052 -0.000042254 26 6 -0.000040983 0.000063772 -0.000012766 27 6 -0.000048264 0.000037100 -0.000002346 28 6 0.000086389 -0.000025131 -0.000031373 29 6 -0.000110771 0.000022258 0.000061160 30 6 0.000012888 0.000009032 -0.000045644 31 6 0.000034920 -0.000052829 0.000001733 32 1 -0.000023735 -0.000012114 -0.000010178 33 1 0.000000810 -0.000009452 0.000042668 34 1 0.000034593 0.000000145 -0.000040182 35 1 -0.000003846 -0.000066290 0.000030804 36 1 -0.000003103 0.000033929 0.000002216 37 1 0.000022373 -0.000039610 0.000010700 38 1 -0.000028709 0.000007771 -0.000011403 39 1 -0.000010324 0.000001371 -0.000029305 40 1 0.000004887 -0.000007419 0.000017812 41 1 0.000005354 -0.000009946 -0.000020526 42 1 -0.000003284 0.000008363 -0.000015978 43 1 0.000019328 -0.000000786 -0.000006943 44 1 0.000030644 -0.000052187 0.000038682 45 1 -0.000033269 0.000008588 -0.000046299 46 1 -0.000017233 -0.000021421 -0.000006275 47 1 0.000014158 0.000033924 0.000003720 48 1 -0.000011426 0.000010742 0.000010260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418323 RMS 0.000082728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496755 RMS 0.000053828 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.60D-07 DEPred=-3.02D-06 R= 1.85D-01 Trust test= 1.85D-01 RLast= 2.67D-02 DXMaxT set to 3.98D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00155 0.00232 0.00275 0.00669 0.00791 Eigenvalues --- 0.00941 0.01050 0.01249 0.01522 0.01555 Eigenvalues --- 0.01698 0.01761 0.01764 0.01926 0.02051 Eigenvalues --- 0.02056 0.02116 0.02119 0.02131 0.02151 Eigenvalues --- 0.02157 0.02159 0.02169 0.02186 0.02189 Eigenvalues --- 0.02196 0.02208 0.02228 0.02236 0.02255 Eigenvalues --- 0.02268 0.02285 0.02347 0.02420 0.02482 Eigenvalues --- 0.02571 0.02826 0.04300 0.04383 0.04960 Eigenvalues --- 0.05306 0.05391 0.05477 0.05582 0.05900 Eigenvalues --- 0.06354 0.07059 0.07938 0.09686 0.12833 Eigenvalues --- 0.15597 0.15890 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16165 0.16295 0.17973 Eigenvalues --- 0.18151 0.19451 0.20730 0.21973 0.22025 Eigenvalues --- 0.22361 0.22868 0.23205 0.23566 0.23709 Eigenvalues --- 0.24133 0.24334 0.24662 0.24891 0.24992 Eigenvalues --- 0.24999 0.25007 0.25204 0.25491 0.25758 Eigenvalues --- 0.26510 0.27016 0.28335 0.28777 0.29294 Eigenvalues --- 0.29890 0.32197 0.32880 0.34574 0.34688 Eigenvalues --- 0.34749 0.34832 0.34990 0.35178 0.35404 Eigenvalues --- 0.35621 0.35622 0.35647 0.35681 0.35729 Eigenvalues --- 0.35787 0.35936 0.36136 0.36238 0.36398 Eigenvalues --- 0.37304 0.37552 0.41176 0.41509 0.41941 Eigenvalues --- 0.42170 0.42781 0.43354 0.45180 0.46042 Eigenvalues --- 0.46241 0.46415 0.46692 0.46907 0.46972 Eigenvalues --- 0.47868 0.48195 0.48757 0.49205 0.50633 Eigenvalues --- 0.51241 0.51769 0.53255 0.53996 0.58908 Eigenvalues --- 0.63186 0.64250 1.31072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.05281333D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91889 0.66723 -0.18679 -0.21274 -0.06502 RFO-DIIS coefs: -0.02987 -0.05688 -0.03482 Iteration 1 RMS(Cart)= 0.00441179 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00001053 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 3.30591 0.00003 -0.00071 0.00036 -0.00034 3.30556 R2 3.25971 -0.00004 0.00011 -0.00015 -0.00003 3.25967 R3 2.58435 -0.00001 0.00006 -0.00001 0.00006 2.58441 R4 2.57179 -0.00000 0.00027 -0.00028 -0.00001 2.57178 R5 2.67772 0.00012 0.00004 -0.00010 -0.00006 2.67766 R6 1.84442 -0.00004 0.00010 -0.00020 -0.00009 1.84433 R7 2.57106 -0.00008 -0.00011 0.00004 -0.00006 2.57100 R8 2.54892 0.00007 -0.00004 0.00013 0.00008 2.54900 R9 2.75182 0.00009 -0.00032 0.00025 -0.00006 2.75175 R10 2.49764 -0.00004 0.00011 -0.00005 0.00006 2.49770 R11 2.57354 0.00008 -0.00021 0.00015 -0.00006 2.57347 R12 2.50211 -0.00008 -0.00006 -0.00001 -0.00007 2.50204 R13 2.46232 -0.00001 0.00014 -0.00003 0.00011 2.46244 R14 2.61593 -0.00001 -0.00013 0.00010 -0.00004 2.61590 R15 2.18574 0.00017 -0.00015 0.00012 -0.00003 2.18571 R16 2.04008 -0.00003 0.00002 -0.00002 -0.00000 2.04008 R17 2.03833 -0.00003 0.00012 -0.00011 0.00001 2.03834 R18 2.95214 0.00003 -0.00048 0.00048 -0.00000 2.95214 R19 2.05831 -0.00006 0.00022 -0.00023 -0.00001 2.05831 R20 2.05688 -0.00004 0.00027 -0.00023 0.00004 2.05692 R21 2.97685 0.00003 -0.00071 0.00060 -0.00011 2.97674 R22 2.89670 0.00008 -0.00027 0.00043 0.00017 2.89686 R23 2.91480 -0.00001 0.00008 -0.00008 -0.00001 2.91480 R24 2.85508 -0.00011 -0.00022 0.00011 -0.00011 2.85497 R25 2.06147 -0.00004 0.00026 -0.00028 -0.00002 2.06145 R26 2.06154 -0.00000 0.00001 -0.00001 -0.00000 2.06154 R27 2.06313 -0.00003 0.00013 -0.00015 -0.00002 2.06311 R28 2.06182 -0.00001 -0.00005 0.00007 0.00002 2.06184 R29 2.59073 0.00004 0.00012 -0.00002 0.00010 2.59083 R30 2.03731 -0.00000 -0.00004 0.00003 -0.00001 2.03730 R31 2.78402 0.00003 -0.00001 0.00004 0.00003 2.78404 R32 2.69991 -0.00010 0.00032 -0.00034 -0.00001 2.69990 R33 2.65457 0.00010 -0.00023 0.00031 0.00007 2.65465 R34 2.65293 0.00010 -0.00038 0.00041 0.00004 2.65297 R35 2.61902 -0.00003 0.00007 -0.00018 -0.00011 2.61892 R36 2.04615 -0.00003 0.00005 -0.00007 -0.00003 2.04612 R37 2.65293 0.00008 -0.00031 0.00037 0.00006 2.65299 R38 2.04596 -0.00001 0.00000 0.00002 0.00002 2.04598 R39 2.65044 0.00007 -0.00023 0.00021 -0.00002 2.65042 R40 2.62170 -0.00001 0.00016 -0.00018 -0.00002 2.62168 R41 2.04619 0.00000 -0.00003 0.00006 0.00003 2.04622 R42 2.04404 -0.00002 0.00002 -0.00004 -0.00003 2.04401 R43 2.64326 0.00001 -0.00004 0.00001 -0.00003 2.64322 R44 2.63841 -0.00002 0.00002 0.00006 0.00008 2.63849 R45 2.61576 0.00001 -0.00007 0.00011 0.00004 2.61580 R46 2.04137 0.00000 -0.00003 0.00001 -0.00002 2.04135 R47 2.61550 0.00005 -0.00021 0.00017 -0.00004 2.61546 R48 2.63122 -0.00007 0.00028 -0.00026 0.00003 2.63124 R49 2.04490 0.00002 -0.00008 0.00007 -0.00001 2.04489 R50 2.61623 0.00002 -0.00008 0.00002 -0.00006 2.61617 R51 2.04561 -0.00001 0.00004 -0.00003 0.00000 2.04562 A1 1.55963 -0.00006 -0.00002 0.00006 0.00003 1.55967 A2 1.87321 0.00006 0.00053 -0.00034 0.00018 1.87340 A3 1.90587 0.00008 0.00014 -0.00013 0.00001 1.90588 A4 2.11577 -0.00008 0.00058 -0.00018 0.00040 2.11617 A5 2.26152 0.00000 -0.00072 0.00031 -0.00041 2.26111 A6 1.79545 -0.00012 -0.00030 0.00028 -0.00002 1.79543 A7 1.79344 -0.00011 -0.00018 0.00021 0.00002 1.79346 A8 1.96697 -0.00008 0.00011 -0.00022 -0.00011 1.96686 A9 2.00198 0.00014 0.00031 -0.00029 0.00001 2.00199 A10 2.12608 -0.00008 -0.00019 0.00011 -0.00008 2.12600 A11 2.15510 -0.00006 -0.00012 0.00018 0.00006 2.15516 A12 1.92802 0.00001 0.00004 -0.00006 -0.00002 1.92801 A13 2.15082 -0.00002 0.00042 -0.00032 0.00010 2.15092 A14 2.20429 0.00001 -0.00046 0.00038 -0.00008 2.20422 A15 1.98719 0.00000 0.00023 0.00003 0.00025 1.98745 A16 1.89207 0.00001 -0.00083 0.00062 -0.00021 1.89186 A17 1.85401 0.00002 0.00020 0.00014 0.00034 1.85435 A18 1.92807 0.00001 -0.00016 0.00002 -0.00014 1.92793 A19 1.90791 -0.00003 0.00011 -0.00026 -0.00015 1.90776 A20 1.89112 -0.00002 0.00049 -0.00058 -0.00009 1.89103 A21 1.91437 -0.00003 -0.00023 0.00017 -0.00007 1.91431 A22 1.92504 -0.00005 0.00045 -0.00068 -0.00023 1.92481 A23 1.86639 0.00008 0.00004 0.00012 0.00015 1.86654 A24 1.90020 0.00003 -0.00028 0.00032 0.00004 1.90024 A25 1.92527 0.00000 0.00019 -0.00002 0.00017 1.92545 A26 1.93252 -0.00002 -0.00015 0.00008 -0.00007 1.93245 A27 1.96033 0.00002 0.00041 -0.00051 -0.00010 1.96023 A28 1.93582 -0.00016 -0.00002 -0.00032 -0.00034 1.93548 A29 1.87783 0.00008 -0.00060 0.00084 0.00024 1.87807 A30 1.91295 0.00009 -0.00065 0.00065 -0.00000 1.91295 A31 1.89249 -0.00005 0.00036 -0.00031 0.00005 1.89254 A32 1.88194 0.00002 0.00054 -0.00036 0.00018 1.88213 A33 1.93524 0.00005 -0.00024 0.00019 -0.00005 1.93519 A34 1.91868 -0.00004 0.00028 -0.00030 -0.00003 1.91866 A35 1.93338 -0.00002 0.00009 -0.00002 0.00006 1.93344 A36 1.89250 -0.00000 -0.00008 0.00006 -0.00002 1.89247 A37 1.89609 0.00000 -0.00019 0.00016 -0.00003 1.89605 A38 1.88675 0.00001 0.00015 -0.00008 0.00007 1.88682 A39 1.97948 0.00009 0.00012 -0.00000 0.00012 1.97959 A40 2.13662 0.00002 0.00075 -0.00020 0.00054 2.13717 A41 2.16684 -0.00011 -0.00087 0.00023 -0.00065 2.16620 A42 1.93074 0.00003 0.00010 -0.00015 -0.00005 1.93069 A43 2.10126 -0.00003 -0.00024 0.00007 -0.00018 2.10109 A44 2.25100 -0.00000 0.00013 0.00010 0.00023 2.25123 A45 1.98788 0.00002 -0.00029 0.00031 0.00001 1.98790 A46 2.09008 0.00000 0.00005 -0.00012 -0.00007 2.09001 A47 2.20511 -0.00002 0.00026 -0.00020 0.00006 2.20516 A48 2.11502 -0.00001 0.00016 -0.00010 0.00005 2.11507 A49 2.09790 0.00000 0.00015 -0.00013 0.00002 2.09791 A50 2.07027 0.00001 -0.00030 0.00023 -0.00007 2.07020 A51 2.11106 0.00001 0.00018 -0.00012 0.00006 2.11112 A52 2.09917 0.00002 -0.00014 0.00029 0.00015 2.09932 A53 2.07284 -0.00003 -0.00004 -0.00016 -0.00020 2.07264 A54 2.09226 -0.00005 0.00026 -0.00027 -0.00000 2.09226 A55 2.09745 -0.00001 0.00018 -0.00020 -0.00002 2.09743 A56 2.09344 0.00006 -0.00044 0.00046 0.00002 2.09347 A57 2.09617 -0.00013 0.00022 -0.00032 -0.00010 2.09607 A58 2.09734 0.00005 0.00034 -0.00021 0.00014 2.09748 A59 2.08967 0.00008 -0.00056 0.00053 -0.00003 2.08963 A60 2.09267 -0.00004 0.00040 -0.00036 0.00004 2.09271 A61 2.09307 0.00005 -0.00045 0.00045 0.00001 2.09307 A62 2.09744 -0.00001 0.00005 -0.00009 -0.00004 2.09740 A63 2.11040 -0.00000 0.00002 -0.00001 0.00001 2.11041 A64 2.08516 0.00001 -0.00014 0.00018 0.00004 2.08520 A65 2.08759 -0.00001 0.00013 -0.00017 -0.00005 2.08755 A66 2.10044 0.00004 0.00004 -0.00001 0.00003 2.10048 A67 2.14918 -0.00000 -0.00026 0.00025 -0.00001 2.14917 A68 2.03352 -0.00004 0.00022 -0.00024 -0.00002 2.03350 A69 2.09280 0.00003 -0.00027 0.00023 -0.00004 2.09275 A70 2.09049 0.00001 0.00002 -0.00007 -0.00005 2.09044 A71 2.09990 -0.00004 0.00025 -0.00016 0.00009 2.09999 A72 2.06467 -0.00000 -0.00010 0.00010 -0.00000 2.06466 A73 2.07116 0.00004 -0.00021 0.00017 -0.00004 2.07111 A74 2.14736 -0.00004 0.00031 -0.00027 0.00005 2.14741 A75 2.05523 0.00002 -0.00016 0.00016 0.00000 2.05523 A76 2.10757 -0.00000 0.00008 -0.00011 -0.00004 2.10754 A77 2.12038 -0.00001 0.00009 -0.00005 0.00003 2.12042 A78 2.08061 -0.00000 0.00002 -0.00006 -0.00004 2.08056 A79 2.11713 -0.00002 0.00011 -0.00007 0.00004 2.11717 A80 2.08545 0.00002 -0.00013 0.00013 0.00000 2.08545 A81 2.08244 -0.00001 -0.00013 0.00010 -0.00003 2.08241 A82 2.04388 -0.00002 0.00025 -0.00027 -0.00002 2.04386 A83 2.15686 0.00003 -0.00011 0.00016 0.00005 2.15691 A84 3.13569 0.00050 0.00162 0.00626 0.00787 3.14356 A85 3.13932 0.00021 0.00177 0.00051 0.00227 3.14159 D1 -0.00162 0.00005 0.00159 -0.00195 -0.00037 -0.00198 D2 3.11723 0.00004 0.00112 -0.00080 0.00033 3.11756 D3 0.00812 -0.00006 -0.00167 0.00175 0.00008 0.00820 D4 -3.11453 -0.00003 -0.00104 0.00079 -0.00025 -3.11478 D5 1.31302 -0.00001 0.00334 -0.00094 0.00240 1.31542 D6 -0.77978 0.00001 0.00355 -0.00102 0.00253 -0.77725 D7 -2.88233 0.00002 0.00346 -0.00080 0.00266 -2.87967 D8 -0.00375 0.00000 -0.00036 0.00024 -0.00012 -0.00387 D9 -3.13946 0.00001 0.00124 0.00016 0.00141 -3.13805 D10 0.00346 0.00000 0.00029 -0.00005 0.00024 0.00370 D11 -3.12817 0.00001 -0.00052 0.00036 -0.00016 -3.12833 D12 3.13853 -0.00001 -0.00149 0.00003 -0.00146 3.13708 D13 0.00690 0.00001 -0.00230 0.00045 -0.00185 0.00505 D14 -1.62781 0.00003 0.00256 0.00038 0.00294 -1.62487 D15 2.50198 0.00000 0.00323 -0.00012 0.00310 2.50508 D16 0.47282 0.00001 0.00296 0.00018 0.00314 0.47595 D17 1.52099 0.00003 0.00452 0.00029 0.00481 1.52580 D18 -0.63241 0.00001 0.00519 -0.00021 0.00498 -0.62744 D19 -2.66157 0.00001 0.00492 0.00008 0.00501 -2.65656 D20 0.00295 -0.00000 0.00032 -0.00036 -0.00003 0.00292 D21 3.13733 0.00000 0.00018 -0.00009 0.00009 3.13742 D22 -0.00097 0.00000 -0.00016 0.00033 0.00017 -0.00080 D23 -3.13521 -0.00000 -0.00001 0.00006 0.00005 -3.13517 D24 -0.00154 -0.00000 -0.00009 -0.00015 -0.00024 -0.00178 D25 3.12971 -0.00001 0.00076 -0.00059 0.00017 3.12989 D26 -0.00538 -0.00002 -0.00105 0.00160 0.00055 -0.00483 D27 -3.12377 -0.00002 -0.00060 0.00043 -0.00018 -3.12395 D28 0.01198 -0.00002 -0.00028 -0.00021 -0.00049 0.01149 D29 3.13800 -0.00001 0.00034 -0.00085 -0.00050 3.13749 D30 0.94884 0.00004 0.00104 -0.00017 0.00087 0.94971 D31 3.05675 -0.00003 0.00128 -0.00070 0.00058 3.05732 D32 -1.10256 -0.00004 0.00103 -0.00040 0.00062 -1.10193 D33 3.08254 0.00006 0.00000 0.00067 0.00067 3.08321 D34 -1.09274 -0.00000 0.00024 0.00014 0.00038 -1.09237 D35 1.03114 -0.00001 -0.00001 0.00044 0.00042 1.03156 D36 -1.12123 0.00003 0.00058 -0.00019 0.00038 -1.12084 D37 0.98668 -0.00003 0.00081 -0.00072 0.00009 0.98677 D38 3.11056 -0.00004 0.00056 -0.00042 0.00014 3.11070 D39 -1.08963 -0.00005 0.00085 -0.00053 0.00032 -1.08931 D40 1.05774 -0.00003 0.00028 -0.00029 -0.00001 1.05773 D41 3.11216 -0.00005 0.00056 -0.00039 0.00017 3.11232 D42 3.09222 0.00000 0.00104 -0.00052 0.00052 3.09273 D43 -1.04360 0.00002 0.00047 -0.00028 0.00019 -1.04342 D44 1.01082 0.00000 0.00075 -0.00038 0.00036 1.01118 D45 0.97275 -0.00000 0.00108 -0.00076 0.00032 0.97307 D46 3.12012 0.00002 0.00051 -0.00052 -0.00001 3.12011 D47 -1.10865 -0.00000 0.00079 -0.00063 0.00017 -1.10848 D48 -0.01382 -0.00002 -0.00074 -0.00047 -0.00121 -0.01504 D49 3.13791 -0.00004 -0.00010 -0.00156 -0.00166 3.13625 D50 2.06698 -0.00002 -0.00090 -0.00021 -0.00111 2.06587 D51 -1.06448 -0.00003 -0.00026 -0.00130 -0.00156 -1.06603 D52 -2.11159 0.00000 -0.00123 0.00024 -0.00099 -2.11258 D53 1.04014 -0.00001 -0.00059 -0.00085 -0.00144 1.03871 D54 1.03283 -0.00006 -0.00152 0.00141 -0.00011 1.03272 D55 3.12527 -0.00006 -0.00159 0.00141 -0.00019 3.12508 D56 -1.07380 -0.00008 -0.00118 0.00110 -0.00008 -1.07387 D57 -1.12734 0.00007 -0.00130 0.00171 0.00040 -1.12693 D58 0.96510 0.00007 -0.00137 0.00170 0.00033 0.96543 D59 3.04922 0.00005 -0.00096 0.00140 0.00044 3.04966 D60 3.10563 0.00002 -0.00179 0.00194 0.00016 3.10579 D61 -1.08511 0.00002 -0.00186 0.00194 0.00008 -1.08503 D62 0.99901 -0.00000 -0.00145 0.00163 0.00019 0.99920 D63 2.32784 0.00002 -0.00427 0.00034 -0.00393 2.32391 D64 -0.83898 0.00001 -0.00477 0.00162 -0.00314 -0.84212 D65 -1.78088 0.00000 -0.00423 -0.00007 -0.00430 -1.78517 D66 1.33549 -0.00001 -0.00472 0.00121 -0.00352 1.33198 D67 0.27593 0.00001 -0.00385 -0.00028 -0.00414 0.27179 D68 -2.89089 -0.00000 -0.00435 0.00100 -0.00335 -2.89425 D69 -0.01293 0.00006 0.00147 -0.00127 0.00020 -0.01273 D70 -3.13773 0.00004 0.00080 -0.00058 0.00022 -3.13751 D71 3.10765 0.00002 0.00077 -0.00020 0.00057 3.10821 D72 -0.01715 0.00000 0.00010 0.00048 0.00058 -0.01657 D73 2.87578 0.00003 0.00358 0.00256 0.00615 2.88193 D74 -0.26885 0.00003 0.00368 0.00235 0.00603 -0.26281 D75 -0.28349 0.00005 0.00428 0.00185 0.00613 -0.27736 D76 2.85506 0.00005 0.00438 0.00163 0.00602 2.86108 D77 3.12876 0.00000 0.00029 -0.00015 0.00014 3.12890 D78 -0.02883 0.00001 0.00008 0.00042 0.00050 -0.02833 D79 -0.00984 0.00000 0.00019 0.00006 0.00025 -0.00959 D80 3.11576 0.00001 -0.00002 0.00063 0.00061 3.11637 D81 -3.13074 -0.00000 -0.00020 0.00006 -0.00014 -3.13088 D82 0.00301 -0.00000 -0.00007 -0.00000 -0.00007 0.00294 D83 0.00789 -0.00000 -0.00010 -0.00014 -0.00025 0.00764 D84 -3.14154 -0.00000 0.00003 -0.00021 -0.00018 3.14147 D85 0.00537 0.00000 -0.00014 0.00008 -0.00006 0.00530 D86 3.13835 0.00000 -0.00019 0.00028 0.00009 3.13843 D87 -3.12047 -0.00001 0.00006 -0.00048 -0.00042 -3.12089 D88 0.01251 -0.00001 0.00002 -0.00029 -0.00027 0.01224 D89 3.14035 -0.00001 -0.00009 0.00005 -0.00004 3.14031 D90 0.00122 -0.00001 0.00001 -0.00014 -0.00014 0.00108 D91 0.00735 -0.00001 -0.00005 -0.00014 -0.00019 0.00716 D92 -3.13178 -0.00001 0.00005 -0.00034 -0.00028 -3.13206 D93 3.14092 0.00001 0.00018 -0.00013 0.00004 3.14096 D94 0.00195 0.00001 -0.00006 0.00004 -0.00002 0.00193 D95 -0.00314 0.00001 0.00008 0.00006 0.00014 -0.00300 D96 3.14108 0.00000 -0.00016 0.00023 0.00007 3.14115 D97 -0.00150 -0.00000 -0.00003 0.00008 0.00006 -0.00144 D98 -3.13524 -0.00000 -0.00016 0.00014 -0.00001 -3.13525 D99 3.13746 0.00000 0.00021 -0.00009 0.00012 3.13758 D100 0.00372 0.00000 0.00008 -0.00003 0.00005 0.00377 D101 -3.13303 -0.00000 0.00012 -0.00042 -0.00030 -3.13333 D102 0.00997 -0.00000 -0.00007 -0.00028 -0.00035 0.00962 D103 -0.00092 0.00001 -0.00048 0.00060 0.00012 -0.00080 D104 -3.14111 0.00001 -0.00067 0.00074 0.00007 -3.14104 D105 -0.00702 -0.00000 -0.00059 0.00100 0.00041 -0.00662 D106 3.13408 0.00001 0.00004 0.00026 0.00030 3.13438 D107 -3.13884 -0.00001 0.00003 -0.00005 -0.00003 -3.13886 D108 0.00227 -0.00001 0.00066 -0.00079 -0.00014 0.00214 D109 3.14093 -0.00000 0.00014 -0.00017 -0.00002 3.14090 D110 -0.00066 -0.00001 0.00011 -0.00014 -0.00003 -0.00070 D111 -0.00208 -0.00001 0.00034 -0.00031 0.00003 -0.00205 D112 3.13952 -0.00001 0.00030 -0.00028 0.00002 3.13954 D113 -3.14060 -0.00000 0.00010 -0.00015 -0.00006 -3.14066 D114 0.00084 -0.00000 0.00007 -0.00006 0.00001 0.00085 D115 0.00099 0.00000 0.00014 -0.00019 -0.00005 0.00094 D116 -3.14075 0.00000 0.00011 -0.00009 0.00002 -3.14074 D117 0.00031 -0.00000 0.00002 0.00002 0.00003 0.00034 D118 -3.14074 0.00000 0.00008 -0.00000 0.00008 -3.14066 D119 -3.14114 -0.00000 0.00005 -0.00008 -0.00003 -3.14117 D120 0.00100 0.00000 0.00011 -0.00010 0.00002 0.00102 D121 3.13912 0.00001 0.00019 -0.00023 -0.00005 3.13908 D122 -0.00199 0.00000 -0.00043 0.00049 0.00006 -0.00193 D123 -0.00300 0.00001 0.00012 -0.00022 -0.00010 -0.00310 D124 3.13907 0.00000 -0.00050 0.00051 0.00001 3.13908 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000054 0.000300 YES Maximum Displacement 0.020855 0.001800 NO RMS Displacement 0.004411 0.001200 NO Predicted change in Energy=-3.618414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938268 8.057935 6.752744 2 9 0 -1.997084 10.801335 2.727437 3 9 0 2.427088 9.291473 -0.056067 4 8 0 1.113477 8.455859 4.488604 5 7 0 1.102842 11.295633 5.064247 6 7 0 2.108038 11.112347 5.962569 7 7 0 2.623208 12.790596 4.539820 8 7 0 -0.480214 7.371188 6.515579 9 7 0 3.727182 4.041533 11.959031 10 6 0 2.992402 12.027457 5.605594 11 6 0 1.432233 12.302535 4.229315 12 6 0 -0.101430 10.477830 5.100923 13 6 0 -0.039206 9.219072 4.177806 14 6 0 -1.339990 8.359007 4.400478 15 6 0 -1.393331 7.127181 3.473713 16 6 0 -1.452721 7.915383 5.840257 17 6 0 -2.154621 7.329147 8.105590 18 6 0 -0.848989 7.036113 7.807066 19 6 0 2.955689 4.549262 11.262755 20 6 0 0.131959 6.404884 8.706936 21 6 0 -0.092584 6.332428 10.091758 22 6 0 0.826426 5.724306 10.932143 23 6 0 2.004340 5.175873 10.400465 24 6 0 2.244107 5.248360 9.020471 25 6 0 1.316108 5.857436 8.188286 26 6 0 0.087068 9.641370 2.709587 27 6 0 1.210599 9.272896 1.962351 28 6 0 1.319790 9.667516 0.640071 29 6 0 0.356438 10.424809 -0.003383 30 6 0 -0.768078 10.800011 0.726992 31 6 0 -0.876607 10.406601 2.049889 32 1 0 3.926526 12.152063 6.132230 33 1 0 0.788962 12.645914 3.434481 34 1 0 0.934698 7.986691 5.325533 35 1 0 -2.198052 8.995017 4.178619 36 1 0 -2.698883 7.147649 9.018343 37 1 0 -0.985615 6.766525 10.523529 38 1 0 0.641881 5.678184 11.997990 39 1 0 3.151755 4.826776 8.607033 40 1 0 1.503107 5.905447 7.124010 41 1 0 1.988747 8.680086 2.420581 42 1 0 0.479382 10.712235 -1.039352 43 1 0 -1.557106 11.391557 0.280560 44 1 0 -0.950936 11.104753 4.833189 45 1 0 -0.222432 10.160163 6.134956 46 1 0 -0.530736 6.479736 3.637561 47 1 0 -2.299577 6.551471 3.671688 48 1 0 -1.406948 7.431367 2.425984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961368 0.000000 3 F 8.756059 5.440668 0.000000 4 O 4.658467 4.275342 4.803941 0.000000 5 N 5.446493 3.913381 5.655784 2.897550 0.000000 6 N 5.951388 5.235918 6.296138 3.196663 1.360513 7 N 7.630540 5.346867 5.779662 4.590409 2.195780 8 N 2.563182 5.330743 7.438173 2.797319 4.473668 9 N 9.362966 12.793923 13.176292 9.062285 10.346361 10 C 7.228133 5.889154 6.313445 4.187402 2.097394 11 C 6.594362 4.033540 5.331109 3.868559 1.348874 12 C 4.078242 3.054766 5.864758 2.437068 1.456165 13 C 4.047605 2.905239 4.900360 1.416957 2.530249 14 C 2.859772 3.032458 5.909413 2.456959 3.877085 15 C 3.742349 3.797479 5.633747 3.013217 5.112404 16 C 1.749229 4.279568 7.191187 2.950331 4.308037 17 C 1.724943 6.403549 9.563233 5.003252 5.966058 18 C 2.553586 6.426325 8.811821 4.108424 5.429201 19 C 8.209124 11.682039 12.283473 8.033951 9.347089 20 C 3.997216 7.721141 9.507377 4.792098 6.175049 21 C 4.714267 8.822215 10.866602 6.112191 7.165077 22 C 6.089838 10.053141 11.663085 7.004497 8.096191 23 C 6.785391 10.321462 11.245263 6.819241 8.169418 24 C 6.316116 9.403484 9.937997 5.666057 7.315990 25 C 5.000269 8.077143 8.999790 4.525540 6.275276 26 C 5.292168 2.385272 3.639638 2.371466 3.051689 27 C 6.452680 3.634654 2.356736 2.656865 3.704704 28 C 7.621456 4.079742 1.360928 4.040035 4.719234 29 C 7.880509 3.624667 2.361105 4.962641 5.195799 30 C 6.966950 2.347815 3.619110 4.815082 4.749501 31 C 5.646549 1.367609 4.073446 3.703127 3.714155 32 H 8.017002 6.964641 6.980423 4.927137 3.138033 33 H 6.778840 3.415323 5.110739 4.332787 2.139607 34 H 4.128180 4.823657 5.735094 0.975977 3.323499 35 H 2.837633 2.325748 6.277927 3.369422 4.119839 36 H 2.453337 7.308724 10.640322 6.063335 6.877046 37 H 4.438402 8.836391 11.399550 6.609111 7.394473 38 H 6.781836 10.915767 12.709961 8.020522 8.935604 39 H 7.139128 9.837456 9.772817 5.855449 7.654769 40 H 4.949430 7.453248 7.992022 3.688059 5.784198 41 H 6.590159 4.525561 2.588381 2.256789 3.822942 42 H 8.913046 4.508826 2.603646 6.004298 6.163032 43 H 7.410115 2.555219 4.516356 5.784286 5.474320 44 H 4.113062 2.370797 6.213200 3.375971 2.075531 45 H 3.489526 3.895084 6.789944 2.720253 2.047453 46 H 4.241614 4.653464 5.504314 2.707909 5.281749 47 H 3.488591 4.363996 6.614010 3.992866 6.001896 48 H 4.632319 3.434504 4.931572 3.414165 5.309617 6 7 8 9 10 6 N 0.000000 7 N 2.259676 0.000000 8 N 4.582700 6.550179 0.000000 9 N 9.411460 11.524303 7.643295 0.000000 10 C 1.321725 1.361823 5.879454 10.231375 0.000000 11 C 2.208491 1.324024 5.762174 11.543806 2.098558 12 C 2.454953 3.617647 3.434524 10.154695 3.496832 13 C 3.373504 4.469373 3.012365 10.076708 4.372214 14 C 4.680802 5.946876 2.487701 10.072167 5.803400 15 C 5.859653 7.024488 3.185321 10.379860 6.913196 16 C 4.786914 6.486296 1.303065 8.903792 6.059978 17 C 6.088958 8.085159 2.309446 7.762282 7.403779 18 C 5.363009 7.472960 1.384272 6.866416 6.672052 19 C 8.478477 10.640864 6.504181 1.156629 9.377004 20 C 5.796261 8.021751 2.471951 5.393253 7.029493 21 C 6.688839 8.939099 3.744107 4.829650 7.878843 22 C 7.441114 9.696529 4.891377 3.507223 8.531898 23 C 7.412651 9.628820 5.107324 2.585351 8.420882 24 C 6.614803 8.780961 4.266475 3.505863 7.627417 25 C 5.761515 7.942828 2.883776 4.830042 6.895608 26 C 4.102436 4.438398 4.467786 11.408804 4.745654 27 C 4.493409 4.583996 5.216054 11.560015 4.902617 28 C 5.571163 5.163387 6.560087 12.867248 5.746597 29 C 6.255669 5.601418 7.247168 13.971666 6.401360 30 C 5.981711 5.477308 6.734050 13.857961 6.280812 31 C 4.971443 4.912422 5.414171 12.645159 5.499041 32 H 2.101593 2.154560 6.513301 9.988596 1.079564 33 H 3.237750 2.146431 6.239128 12.463405 3.154580 34 H 3.398863 5.152273 1.948596 8.207651 4.543168 35 H 5.119373 6.146661 3.324029 10.962674 6.178412 36 H 6.939962 8.956823 3.352057 7.719450 8.237117 37 H 7.018490 9.225931 4.084692 5.629983 8.227278 38 H 8.252639 10.494588 5.846554 3.492739 9.311334 39 H 6.898618 8.957902 4.903000 3.490503 7.802809 40 H 5.369049 7.438948 2.540107 5.638981 6.480940 41 H 4.298349 4.667976 4.957620 10.748040 4.728269 42 H 7.199966 6.327932 8.316273 14.966777 7.224984 43 H 6.767308 6.129733 7.496567 14.776103 7.032665 44 H 3.260810 3.962656 4.122078 11.070298 4.122852 45 H 2.523384 4.190622 2.826607 9.325070 3.755286 46 H 5.816345 7.112551 3.013341 9.660308 6.860238 47 H 6.743649 7.994633 3.474152 10.549961 7.856937 48 H 6.197756 7.030775 4.193714 11.345891 7.112542 11 12 13 14 15 11 C 0.000000 12 C 2.537985 0.000000 13 C 3.416948 1.562207 0.000000 14 C 4.823477 2.552267 1.575224 0.000000 15 C 5.944664 3.942546 2.589480 1.542444 0.000000 16 C 5.492285 2.989773 2.541923 1.510787 2.495059 17 C 7.254352 4.812258 4.845026 3.930915 4.698365 18 C 6.763097 4.441562 4.311912 3.687272 4.368357 19 C 10.578443 9.080863 8.998501 8.947507 9.285947 20 C 7.518117 5.444877 5.334975 4.952859 5.498622 21 C 8.505028 6.487902 6.581063 6.168770 6.791325 22 C 9.411058 7.580240 7.654004 7.368695 7.907184 23 C 9.444560 7.786537 7.697079 7.570782 7.958120 24 C 8.565962 6.943469 6.665694 6.623158 6.894016 25 C 7.564803 5.734916 5.405684 5.259297 5.583951 26 C 3.346765 2.540410 1.532954 2.557354 3.016060 27 C 3.790377 3.608867 2.544238 3.644881 3.697128 28 C 4.454059 4.751387 3.816222 4.788245 4.673742 29 C 4.753832 5.125075 4.369517 5.151639 5.101591 30 C 4.400592 4.436158 3.865067 4.447480 4.628725 31 C 3.698000 3.148775 2.576722 3.151607 3.612322 32 H 3.140896 4.482307 5.305586 6.717323 7.785758 33 H 1.078642 2.875833 3.603005 4.882946 5.934674 34 H 4.480597 2.707358 1.945386 2.483657 3.096403 35 H 4.911336 2.728591 2.170442 1.090871 2.152505 36 H 8.159274 5.760473 5.898768 4.963734 5.696297 37 H 8.724135 6.630250 6.868687 6.336666 7.070799 38 H 10.240069 8.435559 8.611448 8.296796 8.882847 39 H 8.832222 7.403406 7.006607 7.095600 7.231918 40 H 7.021896 5.251105 4.694567 4.639051 4.817329 41 H 4.086975 3.845121 2.736958 3.886332 3.867694 42 H 5.585322 6.172136 5.451349 6.199963 6.060315 43 H 5.035741 5.117596 4.712986 5.120275 5.329911 44 H 2.734747 1.089209 2.194669 2.806728 4.226697 45 H 3.310460 1.088475 2.179371 2.738889 4.201451 46 H 6.173201 4.279076 2.835035 2.183712 1.090919 47 H 6.878379 4.721320 3.532920 2.172356 1.091750 48 H 5.919563 4.259181 2.852278 2.182573 1.091077 16 17 18 19 20 16 C 0.000000 17 C 2.442963 0.000000 18 C 2.237397 1.371007 0.000000 19 C 7.756825 6.618966 5.709798 0.000000 20 C 3.607030 2.538567 1.473253 4.236626 0.000000 21 C 4.736136 3.031552 2.507417 3.720602 1.404778 22 C 5.993549 4.410391 3.780735 2.454342 2.428378 23 C 6.344421 5.215361 4.281086 1.428723 2.807903 24 C 5.558176 4.951312 3.773017 2.454164 2.428379 25 C 4.173104 3.770773 2.494445 3.721815 1.403890 26 C 3.892438 6.283979 5.800677 10.359306 6.815060 27 C 4.896352 7.269267 6.588307 10.576179 7.407994 28 C 6.148067 8.559993 7.936858 11.904374 8.782370 29 C 6.611989 9.035706 8.598804 12.969349 9.595824 30 C 5.910608 8.271222 8.018785 12.803929 9.154600 31 C 4.572194 6.911986 6.671284 11.570298 7.832446 32 H 6.853540 8.008434 7.196080 9.223199 7.352409 33 H 5.761148 7.664983 7.298785 11.468756 8.196395 34 H 2.443316 4.207727 3.200491 7.151987 3.818427 35 H 2.117113 4.265925 4.338537 9.823989 5.713440 36 H 3.498937 1.078091 2.213987 6.615375 2.943185 37 H 4.844698 2.744002 2.733224 4.582203 2.163276 38 H 6.878233 5.069209 4.650861 2.677451 3.408688 39 H 6.196430 5.888202 4.639727 2.677371 3.408749 40 H 3.797997 4.045910 2.697652 4.591126 2.152937 41 H 4.911483 7.163230 6.306316 9.807280 6.938477 42 H 7.673619 10.100159 9.671481 13.980564 10.661336 43 H 6.557813 8.836928 8.724655 13.703682 9.935977 44 H 3.382020 5.139326 5.040652 9.978753 6.186061 45 H 2.576721 3.953657 3.598363 8.238749 4.565390 46 H 2.786218 4.829263 4.218484 8.603805 5.113055 47 H 2.698169 4.503919 4.409131 9.447273 5.593530 48 H 3.448714 5.729519 5.424351 10.267796 6.547691 21 22 23 24 25 21 C 0.000000 22 C 1.385870 0.000000 23 C 2.414540 1.403902 0.000000 24 C 2.789800 2.427104 1.402543 0.000000 25 C 2.415210 2.790388 2.414939 1.387332 0.000000 26 C 8.091837 9.137859 9.097593 7.986151 6.770881 27 C 8.742533 9.653872 9.413681 8.190365 7.102024 28 C 10.121858 11.032637 10.766094 9.519161 8.455310 29 C 10.902342 11.912235 11.768898 10.573025 9.427899 30 C 10.397809 11.508707 11.527936 10.424773 9.189329 31 C 9.049046 10.184235 10.266084 9.216036 7.948761 32 H 8.105508 8.600341 8.401182 7.670306 7.117863 33 H 9.217189 10.204166 10.286088 9.383206 8.304215 34 H 5.148669 6.046832 5.899133 4.781796 3.588112 35 H 6.818181 8.090433 8.423617 7.563977 6.186369 36 H 2.934212 4.256329 5.283793 5.295324 4.298115 37 H 1.082761 2.129948 3.388974 3.872352 3.402606 38 H 2.145039 1.082688 2.158864 3.408444 3.873056 39 H 3.872612 3.408643 2.157505 1.082815 2.146441 40 H 3.396479 3.872026 3.393917 2.139488 1.081645 41 H 8.287967 9.084840 8.715407 7.443152 6.456487 42 H 11.975453 12.973687 12.800243 11.583101 10.460329 43 H 11.135494 12.298584 12.398834 11.339053 10.070450 44 H 7.152930 8.324991 8.653314 7.876483 6.628009 45 H 5.506787 6.617396 6.927931 6.207723 5.009663 46 H 6.470729 7.458115 7.339178 6.179948 4.950473 47 H 6.792356 7.947975 8.105086 7.138113 5.827051 48 H 7.854891 8.958613 8.961946 7.847483 6.564785 26 27 28 29 30 26 C 0.000000 27 C 1.398734 0.000000 28 C 2.408980 1.384224 0.000000 29 C 2.836643 2.433229 1.384042 0.000000 30 C 2.450389 2.788074 2.376824 1.392394 0.000000 31 C 1.396227 2.376842 2.712562 2.395132 1.384416 32 H 5.723591 5.749239 6.567485 7.305797 7.285873 33 H 3.169449 3.704348 4.118417 4.115737 3.627978 34 H 3.209301 3.611293 4.992698 5.888646 5.653388 35 H 2.792419 4.075286 5.034759 5.104788 4.149284 36 H 7.333523 8.341926 9.627819 10.073047 9.263598 37 H 8.394824 9.186893 10.555254 11.224972 10.596625 38 H 10.113807 10.675178 12.057225 12.909100 12.460196 39 H 8.206856 8.227263 9.500597 10.643826 10.636713 40 H 5.953941 6.169926 7.498549 8.516995 8.368804 41 H 2.150343 1.080237 2.143067 3.403540 3.868127 42 H 3.918572 3.408313 2.148996 1.082110 2.164216 43 H 3.415645 3.870056 3.373143 2.162608 1.082494 44 H 2.780041 4.033565 4.980370 5.056083 4.121548 45 H 3.478230 4.500161 5.728430 6.171250 5.472952 46 H 3.352424 3.693280 4.750930 5.441245 5.214645 47 H 4.021093 4.759130 5.656877 5.963497 5.391364 48 H 2.682654 3.233842 3.952842 4.239345 3.826551 31 32 33 34 35 31 C 0.000000 32 H 6.540812 0.000000 33 H 3.115403 4.167259 0.000000 34 H 4.457200 5.191543 5.030475 0.000000 35 H 2.875809 7.161983 4.775463 3.485148 0.000000 36 H 7.905745 8.790327 8.577616 5.248213 5.204472 37 H 9.223047 8.509798 9.379283 5.674113 6.833305 38 H 11.118833 9.333121 11.041041 7.066585 8.955957 39 H 9.505697 7.770763 9.668351 5.066423 8.099723 40 H 7.188193 6.773242 7.717288 2.808769 5.649721 41 H 3.365786 5.439297 4.265591 3.167107 4.551831 42 H 3.387555 8.086253 4.883659 6.938852 6.111032 43 H 2.136292 8.055471 4.126095 6.576773 4.620506 44 H 2.870488 5.154998 2.712712 3.677001 2.536681 45 H 4.144448 4.602340 3.807157 2.591929 3.014614 46 H 4.249776 7.633207 6.309089 2.695859 3.065832 47 H 4.417816 8.728417 6.836489 3.905841 2.497639 48 H 3.045444 8.029145 5.747225 3.768166 2.478422 36 37 38 39 40 36 H 0.000000 37 H 2.312169 0.000000 38 H 4.711510 2.450973 0.000000 39 H 6.307581 4.955139 4.303829 0.000000 40 H 4.773707 4.300223 4.954698 2.465954 0.000000 41 H 8.237275 8.841171 10.126808 7.380568 5.482401 42 H 11.133951 12.305082 13.976421 11.611759 9.528573 43 H 9.780759 11.253263 13.220300 11.601718 9.289516 44 H 6.019095 7.155515 9.127930 8.395652 6.188940 45 H 4.849945 5.599892 7.430366 6.778002 4.696628 46 H 5.839502 6.906932 8.480229 6.402239 4.076966 47 H 5.394589 6.980005 8.873676 7.553094 5.176513 48 H 6.723747 8.135709 9.944579 8.109934 5.733088 41 42 43 44 45 41 H 0.000000 42 H 4.287067 0.000000 43 H 4.950235 2.520105 0.000000 44 H 4.510147 6.056948 4.601752 0.000000 45 H 4.569084 7.229662 6.129570 1.765663 0.000000 46 H 3.559547 6.388106 6.037290 4.795506 4.458427 47 H 4.948333 6.872297 5.956294 4.888793 4.837859 48 H 3.618021 5.131364 4.506495 4.415467 4.754564 46 47 48 46 H 0.000000 47 H 1.770624 0.000000 48 H 1.772362 1.767139 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): 0.2256611 0.0706060 0.0649015 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 3100.8514931740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.007754 0.001064 -0.000626 Rot= 1.000000 -0.000019 -0.000098 0.000184 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3475 3398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2216 1165. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82481996 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000122230 -0.000114782 0.000002818 2 9 0.000015014 -0.000002168 -0.000013118 3 9 0.000014380 -0.000007743 0.000010678 4 8 0.000042964 -0.000081733 0.000100786 5 7 0.000170029 0.000129467 -0.000007062 6 7 -0.000003491 -0.000075864 0.000095397 7 7 0.000019333 0.000129766 -0.000110737 8 7 -0.000002972 -0.000032916 -0.000052943 9 7 0.000059198 -0.000098868 0.000193874 10 6 -0.000167128 -0.000120009 -0.000001181 11 6 0.000076858 0.000027802 -0.000049484 12 6 -0.000078120 -0.000018869 0.000031824 13 6 0.000083985 0.000032328 -0.000061702 14 6 -0.000245223 -0.000009277 -0.000025064 15 6 0.000059886 -0.000001942 -0.000013897 16 6 0.000181095 0.000101109 0.000031097 17 6 0.000037823 0.000136363 -0.000019862 18 6 -0.000030365 -0.000059860 -0.000025798 19 6 -0.000042353 0.000150835 -0.000343328 20 6 -0.000055723 0.000010053 -0.000018672 21 6 -0.000049616 0.000020137 0.000064112 22 6 -0.000025171 -0.000001788 0.000104782 23 6 -0.000058354 -0.000024968 0.000100105 24 6 0.000132710 -0.000065730 -0.000046141 25 6 0.000076865 -0.000001281 -0.000012888 26 6 -0.000072341 0.000066416 0.000007915 27 6 -0.000052602 0.000059681 -0.000001637 28 6 0.000099546 -0.000031887 -0.000016407 29 6 -0.000127048 0.000023035 0.000060713 30 6 0.000022739 0.000007141 -0.000059093 31 6 0.000052452 -0.000040168 0.000053672 32 1 -0.000020781 -0.000008325 -0.000013547 33 1 -0.000021050 -0.000017781 0.000049314 34 1 0.000032784 -0.000005673 0.000017255 35 1 0.000004492 -0.000065444 0.000040834 36 1 0.000007661 0.000034122 0.000003664 37 1 0.000016067 -0.000037602 -0.000002631 38 1 -0.000024771 0.000010639 -0.000019665 39 1 -0.000016631 0.000005930 -0.000020366 40 1 0.000006446 -0.000009406 0.000018333 41 1 0.000012401 -0.000021137 -0.000024722 42 1 -0.000005280 0.000010548 -0.000018571 43 1 0.000022697 -0.000000851 -0.000007658 44 1 0.000027420 -0.000035081 0.000036519 45 1 -0.000019249 0.000016345 -0.000049139 46 1 -0.000022550 -0.000022860 -0.000010023 47 1 0.000004917 0.000030869 0.000002217 48 1 -0.000016713 0.000011426 0.000019428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343328 RMS 0.000069379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219549 RMS 0.000040700 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= -2.64D-06 DEPred=-3.62D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 6.6887D-01 6.3523D-02 Trust test= 7.31D-01 RLast= 2.12D-02 DXMaxT set to 3.98D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00232 0.00278 0.00664 0.00809 Eigenvalues --- 0.00942 0.01053 0.01254 0.01536 0.01573 Eigenvalues --- 0.01707 0.01761 0.01841 0.01927 0.02049 Eigenvalues --- 0.02056 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02162 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02235 0.02254 0.02268 Eigenvalues --- 0.02284 0.02332 0.02411 0.02480 0.02527 Eigenvalues --- 0.02707 0.03685 0.04305 0.04420 0.05027 Eigenvalues --- 0.05380 0.05468 0.05554 0.05627 0.05957 Eigenvalues --- 0.06876 0.07942 0.08477 0.09698 0.12843 Eigenvalues --- 0.15630 0.15916 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16042 0.16180 0.16320 0.17895 Eigenvalues --- 0.18200 0.19370 0.20783 0.22033 0.22173 Eigenvalues --- 0.22458 0.22912 0.23248 0.23599 0.23779 Eigenvalues --- 0.24152 0.24294 0.24664 0.24971 0.24999 Eigenvalues --- 0.25005 0.25019 0.25471 0.25564 0.25810 Eigenvalues --- 0.26552 0.26917 0.28336 0.28879 0.29324 Eigenvalues --- 0.29829 0.32242 0.33956 0.34575 0.34727 Eigenvalues --- 0.34755 0.34840 0.34986 0.35158 0.35460 Eigenvalues --- 0.35616 0.35645 0.35671 0.35701 0.35752 Eigenvalues --- 0.35813 0.35948 0.36127 0.36239 0.36639 Eigenvalues --- 0.37527 0.37886 0.41246 0.41564 0.42163 Eigenvalues --- 0.42358 0.42762 0.43740 0.45183 0.46039 Eigenvalues --- 0.46230 0.46414 0.46641 0.46842 0.47035 Eigenvalues --- 0.47984 0.48158 0.48522 0.49249 0.50605 Eigenvalues --- 0.51373 0.52074 0.53532 0.53937 0.59015 Eigenvalues --- 0.64202 0.64798 1.31790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.11443528D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99686 0.17775 0.22382 -0.15823 -0.16354 RFO-DIIS coefs: -0.02034 -0.01252 -0.01023 -0.03358 Iteration 1 RMS(Cart)= 0.00390636 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000703 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 3.30556 0.00006 -0.00050 0.00029 -0.00021 3.30535 R2 3.25967 -0.00004 0.00001 -0.00009 -0.00008 3.25959 R3 2.58441 -0.00002 0.00003 -0.00001 0.00002 2.58443 R4 2.57178 0.00001 0.00021 -0.00018 0.00004 2.57182 R5 2.67766 0.00013 -0.00001 0.00008 0.00007 2.67773 R6 1.84433 0.00001 0.00004 -0.00007 -0.00003 1.84430 R7 2.57100 -0.00007 0.00004 -0.00012 -0.00008 2.57092 R8 2.54900 0.00003 -0.00012 0.00016 0.00005 2.54905 R9 2.75175 0.00008 -0.00014 0.00018 0.00004 2.75179 R10 2.49770 -0.00005 0.00009 -0.00008 0.00002 2.49771 R11 2.57347 0.00011 -0.00014 0.00017 0.00002 2.57350 R12 2.50204 -0.00006 0.00012 -0.00015 -0.00004 2.50200 R13 2.46244 -0.00001 0.00013 -0.00003 0.00010 2.46253 R14 2.61590 0.00001 -0.00005 0.00005 -0.00001 2.61589 R15 2.18571 0.00020 -0.00008 0.00012 0.00004 2.18575 R16 2.04008 -0.00003 0.00005 -0.00007 -0.00002 2.04006 R17 2.03834 -0.00003 0.00007 -0.00009 -0.00002 2.03832 R18 2.95214 0.00001 -0.00022 0.00023 0.00001 2.95215 R19 2.05831 -0.00005 0.00009 -0.00014 -0.00006 2.05825 R20 2.05692 -0.00005 0.00014 -0.00016 -0.00002 2.05690 R21 2.97674 0.00012 -0.00045 0.00058 0.00014 2.97688 R22 2.89686 0.00002 -0.00003 0.00017 0.00015 2.89701 R23 2.91480 -0.00001 0.00002 -0.00004 -0.00002 2.91478 R24 2.85497 -0.00005 -0.00008 -0.00000 -0.00008 2.85489 R25 2.06145 -0.00005 0.00011 -0.00018 -0.00008 2.06137 R26 2.06154 -0.00001 0.00001 -0.00002 -0.00000 2.06153 R27 2.06311 -0.00002 0.00004 -0.00008 -0.00004 2.06307 R28 2.06184 -0.00002 -0.00000 0.00000 -0.00000 2.06184 R29 2.59083 0.00001 0.00009 -0.00001 0.00007 2.59090 R30 2.03730 -0.00001 -0.00001 -0.00000 -0.00001 2.03728 R31 2.78404 0.00004 -0.00002 0.00008 0.00006 2.78410 R32 2.69990 -0.00010 0.00014 -0.00024 -0.00010 2.69979 R33 2.65465 0.00008 -0.00008 0.00019 0.00012 2.65476 R34 2.65297 0.00011 -0.00015 0.00027 0.00012 2.65309 R35 2.61892 0.00001 -0.00003 -0.00005 -0.00008 2.61884 R36 2.04612 -0.00003 0.00001 -0.00006 -0.00005 2.04607 R37 2.65299 0.00008 -0.00010 0.00021 0.00012 2.65311 R38 2.04598 -0.00002 0.00001 -0.00001 0.00000 2.04599 R39 2.65042 0.00004 -0.00010 0.00012 0.00002 2.65044 R40 2.62168 0.00000 0.00004 -0.00006 -0.00002 2.62166 R41 2.04622 -0.00001 0.00001 0.00001 0.00001 2.04624 R42 2.04401 -0.00002 0.00000 -0.00004 -0.00004 2.04397 R43 2.64322 0.00002 -0.00002 0.00001 -0.00001 2.64321 R44 2.63849 -0.00006 0.00006 -0.00004 0.00001 2.63850 R45 2.61580 -0.00000 -0.00002 0.00005 0.00003 2.61583 R46 2.04135 0.00001 -0.00003 0.00003 -0.00000 2.04135 R47 2.61546 0.00006 -0.00014 0.00014 0.00001 2.61547 R48 2.63124 -0.00007 0.00015 -0.00018 -0.00003 2.63121 R49 2.04489 0.00002 -0.00004 0.00006 0.00001 2.04490 R50 2.61617 0.00003 -0.00007 0.00004 -0.00002 2.61614 R51 2.04562 -0.00001 0.00002 -0.00003 -0.00001 2.04561 A1 1.55967 -0.00004 0.00008 -0.00007 0.00001 1.55967 A2 1.87340 0.00006 0.00001 0.00020 0.00021 1.87361 A3 1.90588 0.00009 -0.00012 0.00022 0.00010 1.90598 A4 2.11617 -0.00009 0.00069 -0.00043 0.00026 2.11643 A5 2.26111 -0.00000 -0.00057 0.00021 -0.00036 2.26074 A6 1.79543 -0.00012 0.00025 -0.00039 -0.00013 1.79530 A7 1.79346 -0.00012 0.00023 -0.00032 -0.00008 1.79338 A8 1.96686 -0.00004 0.00000 -0.00011 -0.00010 1.96675 A9 2.00199 0.00014 -0.00031 0.00045 0.00013 2.00213 A10 2.12600 -0.00007 0.00012 -0.00025 -0.00012 2.12588 A11 2.15516 -0.00007 0.00019 -0.00020 -0.00001 2.15516 A12 1.92801 0.00001 -0.00005 0.00003 -0.00001 1.92799 A13 2.15092 -0.00004 0.00021 -0.00024 -0.00004 2.15088 A14 2.20422 0.00004 -0.00015 0.00021 0.00005 2.20427 A15 1.98745 -0.00004 0.00010 0.00002 0.00012 1.98757 A16 1.89186 0.00001 -0.00062 0.00041 -0.00021 1.89164 A17 1.85435 0.00003 0.00041 -0.00001 0.00040 1.85475 A18 1.92793 0.00002 -0.00018 0.00010 -0.00009 1.92784 A19 1.90776 0.00000 0.00015 -0.00022 -0.00007 1.90769 A20 1.89103 -0.00002 0.00018 -0.00033 -0.00015 1.89088 A21 1.91431 -0.00000 -0.00007 0.00004 -0.00004 1.91427 A22 1.92481 -0.00003 0.00004 -0.00016 -0.00013 1.92469 A23 1.86654 0.00005 0.00010 0.00011 0.00021 1.86675 A24 1.90024 0.00002 -0.00009 0.00009 0.00000 1.90024 A25 1.92545 -0.00005 0.00009 -0.00018 -0.00009 1.92536 A26 1.93245 0.00002 -0.00006 0.00010 0.00003 1.93248 A27 1.96023 0.00001 0.00012 -0.00019 -0.00007 1.96016 A28 1.93548 -0.00008 -0.00001 -0.00029 -0.00030 1.93518 A29 1.87807 0.00005 -0.00029 0.00063 0.00034 1.87842 A30 1.91295 0.00006 -0.00030 0.00037 0.00006 1.91301 A31 1.89254 -0.00003 0.00014 -0.00018 -0.00004 1.89249 A32 1.88213 -0.00000 0.00037 -0.00035 0.00002 1.88214 A33 1.93519 0.00006 -0.00016 0.00029 0.00012 1.93531 A34 1.91866 -0.00004 0.00011 -0.00026 -0.00014 1.91851 A35 1.93344 -0.00003 0.00010 -0.00010 -0.00000 1.93344 A36 1.89247 -0.00001 -0.00005 0.00003 -0.00002 1.89245 A37 1.89605 0.00000 -0.00010 0.00014 0.00004 1.89610 A38 1.88682 0.00001 0.00010 -0.00010 0.00000 1.88682 A39 1.97959 0.00004 0.00005 0.00005 0.00010 1.97969 A40 2.13717 -0.00006 0.00062 -0.00032 0.00030 2.13747 A41 2.16620 0.00002 -0.00067 0.00026 -0.00041 2.16579 A42 1.93069 0.00005 -0.00004 0.00006 0.00001 1.93070 A43 2.10109 -0.00003 -0.00016 -0.00003 -0.00019 2.10090 A44 2.25123 -0.00002 0.00020 -0.00004 0.00016 2.25140 A45 1.98790 -0.00001 -0.00008 0.00008 -0.00000 1.98789 A46 2.09001 0.00002 -0.00003 0.00001 -0.00002 2.08999 A47 2.20516 -0.00001 0.00012 -0.00009 0.00003 2.20519 A48 2.11507 -0.00001 0.00007 -0.00005 0.00002 2.11509 A49 2.09791 0.00001 0.00007 -0.00004 0.00002 2.09793 A50 2.07020 0.00000 -0.00013 0.00009 -0.00005 2.07015 A51 2.11112 -0.00001 0.00008 -0.00005 0.00003 2.11115 A52 2.09932 0.00002 0.00002 0.00014 0.00016 2.09948 A53 2.07264 -0.00001 -0.00009 -0.00008 -0.00018 2.07246 A54 2.09226 -0.00003 0.00012 -0.00016 -0.00004 2.09222 A55 2.09743 -0.00002 0.00005 -0.00012 -0.00007 2.09736 A56 2.09347 0.00005 -0.00016 0.00028 0.00012 2.09358 A57 2.09607 0.00001 0.00011 -0.00013 -0.00002 2.09605 A58 2.09748 -0.00008 0.00013 -0.00020 -0.00007 2.09741 A59 2.08963 0.00007 -0.00024 0.00033 0.00009 2.08972 A60 2.09271 -0.00006 0.00017 -0.00025 -0.00008 2.09263 A61 2.09307 0.00005 -0.00017 0.00029 0.00012 2.09319 A62 2.09740 0.00000 0.00000 -0.00004 -0.00004 2.09736 A63 2.11041 0.00002 0.00001 0.00005 0.00006 2.11046 A64 2.08520 0.00000 -0.00001 0.00006 0.00005 2.08526 A65 2.08755 -0.00002 0.00000 -0.00011 -0.00011 2.08744 A66 2.10048 0.00002 0.00009 -0.00003 0.00005 2.10053 A67 2.14917 0.00001 -0.00016 0.00016 0.00001 2.14917 A68 2.03350 -0.00003 0.00007 -0.00013 -0.00006 2.03344 A69 2.09275 0.00004 -0.00016 0.00019 0.00002 2.09278 A70 2.09044 0.00001 -0.00000 0.00000 -0.00000 2.09044 A71 2.09999 -0.00005 0.00017 -0.00019 -0.00002 2.09997 A72 2.06466 0.00000 -0.00007 0.00006 -0.00001 2.06465 A73 2.07111 0.00005 -0.00014 0.00017 0.00003 2.07114 A74 2.14741 -0.00005 0.00021 -0.00023 -0.00002 2.14739 A75 2.05523 0.00001 -0.00011 0.00012 0.00002 2.05525 A76 2.10754 0.00000 0.00007 -0.00007 -0.00000 2.10753 A77 2.12042 -0.00002 0.00004 -0.00005 -0.00001 2.12041 A78 2.08056 0.00000 -0.00001 -0.00002 -0.00003 2.08053 A79 2.11717 -0.00002 0.00005 -0.00007 -0.00002 2.11715 A80 2.08545 0.00002 -0.00005 0.00010 0.00005 2.08550 A81 2.08241 -0.00000 -0.00010 0.00007 -0.00003 2.08238 A82 2.04386 -0.00002 0.00011 -0.00014 -0.00003 2.04383 A83 2.15691 0.00002 -0.00001 0.00007 0.00006 2.15698 A84 3.14356 -0.00022 -0.00047 -0.00200 -0.00247 3.14109 A85 3.14159 0.00006 0.00009 0.00193 0.00201 3.14360 D1 -0.00198 0.00006 0.00064 0.00059 0.00123 -0.00075 D2 3.11756 0.00004 0.00054 0.00025 0.00079 3.11834 D3 0.00820 -0.00007 -0.00064 -0.00082 -0.00147 0.00673 D4 -3.11478 -0.00003 -0.00058 -0.00038 -0.00096 -3.11575 D5 1.31542 0.00000 0.00307 -0.00105 0.00202 1.31744 D6 -0.77725 -0.00000 0.00320 -0.00109 0.00212 -0.77513 D7 -2.87967 -0.00003 0.00320 -0.00118 0.00202 -2.87765 D8 -0.00387 -0.00000 -0.00030 0.00011 -0.00019 -0.00407 D9 -3.13805 -0.00001 0.00106 -0.00016 0.00090 -3.13715 D10 0.00370 -0.00000 0.00029 -0.00011 0.00018 0.00388 D11 -3.12833 0.00002 -0.00035 0.00045 0.00009 -3.12823 D12 3.13708 0.00000 -0.00123 0.00019 -0.00103 3.13605 D13 0.00505 0.00002 -0.00187 0.00075 -0.00112 0.00393 D14 -1.62487 0.00001 0.00204 0.00037 0.00241 -1.62246 D15 2.50508 0.00000 0.00268 -0.00008 0.00260 2.50768 D16 0.47595 0.00001 0.00256 0.00010 0.00267 0.47862 D17 1.52580 0.00001 0.00371 0.00003 0.00375 1.52955 D18 -0.62744 -0.00000 0.00435 -0.00041 0.00394 -0.62350 D19 -2.65656 0.00000 0.00424 -0.00023 0.00401 -2.65255 D20 0.00292 0.00001 0.00023 -0.00008 0.00015 0.00307 D21 3.13742 0.00000 0.00007 0.00004 0.00011 3.13753 D22 -0.00080 -0.00001 -0.00006 0.00002 -0.00005 -0.00085 D23 -3.13517 -0.00000 0.00010 -0.00011 -0.00001 -3.13517 D24 -0.00178 0.00000 -0.00014 0.00006 -0.00008 -0.00186 D25 3.12989 -0.00001 0.00053 -0.00052 0.00001 3.12989 D26 -0.00483 -0.00004 -0.00044 -0.00020 -0.00064 -0.00547 D27 -3.12395 -0.00001 -0.00037 0.00017 -0.00020 -3.12415 D28 0.01149 -0.00002 -0.00007 -0.00046 -0.00053 0.01096 D29 3.13749 0.00000 0.00013 -0.00023 -0.00010 3.13739 D30 0.94971 0.00002 0.00268 -0.00068 0.00200 0.95171 D31 3.05732 -0.00000 0.00263 -0.00080 0.00183 3.05915 D32 -1.10193 0.00000 0.00255 -0.00073 0.00182 -1.10012 D33 3.08321 0.00003 0.00180 -0.00005 0.00175 3.08495 D34 -1.09237 -0.00000 0.00174 -0.00017 0.00157 -1.09080 D35 1.03156 0.00000 0.00167 -0.00011 0.00156 1.03312 D36 -1.12084 0.00001 0.00200 -0.00054 0.00147 -1.11938 D37 0.98677 -0.00001 0.00195 -0.00065 0.00129 0.98806 D38 3.11070 -0.00001 0.00187 -0.00059 0.00128 3.11198 D39 -1.08931 -0.00004 0.00020 -0.00017 0.00003 -1.08928 D40 1.05773 -0.00002 -0.00012 -0.00004 -0.00016 1.05757 D41 3.11232 -0.00003 0.00015 -0.00025 -0.00010 3.11222 D42 3.09273 -0.00003 0.00033 -0.00018 0.00015 3.09288 D43 -1.04342 -0.00001 0.00001 -0.00005 -0.00004 -1.04346 D44 1.01118 -0.00002 0.00027 -0.00025 0.00002 1.01120 D45 0.97307 0.00001 0.00031 -0.00008 0.00023 0.97330 D46 3.12011 0.00003 -0.00001 0.00006 0.00004 3.12015 D47 -1.10848 0.00002 0.00025 -0.00015 0.00010 -1.10838 D48 -0.01504 0.00000 -0.00001 0.00019 0.00017 -0.01486 D49 3.13625 0.00001 0.00008 -0.00004 0.00005 3.13629 D50 2.06587 -0.00000 0.00001 0.00020 0.00021 2.06608 D51 -1.06603 0.00000 0.00011 -0.00003 0.00008 -1.06595 D52 -2.11258 0.00000 -0.00008 0.00026 0.00018 -2.11240 D53 1.03871 0.00001 0.00001 0.00004 0.00005 1.03875 D54 1.03272 -0.00003 -0.00064 0.00084 0.00020 1.03292 D55 3.12508 -0.00002 -0.00073 0.00089 0.00016 3.12524 D56 -1.07387 -0.00005 -0.00047 0.00055 0.00007 -1.07380 D57 -1.12693 0.00003 -0.00049 0.00108 0.00059 -1.12634 D58 0.96543 0.00004 -0.00058 0.00113 0.00054 0.96597 D59 3.04966 0.00001 -0.00032 0.00078 0.00046 3.05011 D60 3.10579 0.00002 -0.00084 0.00140 0.00056 3.10635 D61 -1.08503 0.00002 -0.00093 0.00145 0.00051 -1.08452 D62 0.99920 -0.00000 -0.00067 0.00110 0.00043 0.99963 D63 2.32391 0.00003 -0.00356 0.00152 -0.00204 2.32187 D64 -0.84212 0.00000 -0.00365 0.00113 -0.00252 -0.84465 D65 -1.78517 0.00002 -0.00363 0.00134 -0.00229 -1.78747 D66 1.33198 -0.00001 -0.00373 0.00095 -0.00277 1.32920 D67 0.27179 0.00001 -0.00342 0.00112 -0.00230 0.26949 D68 -2.89425 -0.00002 -0.00352 0.00073 -0.00278 -2.89703 D69 -0.01273 0.00006 0.00055 0.00090 0.00145 -0.01128 D70 -3.13751 0.00004 0.00034 0.00064 0.00098 -3.13653 D71 3.10821 0.00002 0.00047 0.00041 0.00089 3.10910 D72 -0.01657 0.00000 0.00026 0.00015 0.00042 -0.01616 D73 2.88193 0.00003 0.00385 0.00195 0.00580 2.88773 D74 -0.26281 0.00003 0.00387 0.00187 0.00574 -0.25707 D75 -0.27736 0.00005 0.00407 0.00222 0.00630 -0.27107 D76 2.86108 0.00005 0.00410 0.00214 0.00624 2.86732 D77 3.12890 0.00000 0.00021 -0.00003 0.00018 3.12908 D78 -0.02833 0.00001 0.00024 0.00040 0.00065 -0.02768 D79 -0.00959 0.00000 0.00019 0.00005 0.00024 -0.00935 D80 3.11637 0.00001 0.00022 0.00049 0.00071 3.11707 D81 -3.13088 -0.00000 -0.00018 -0.00000 -0.00018 -3.13106 D82 0.00294 -0.00000 -0.00010 -0.00003 -0.00013 0.00281 D83 0.00764 -0.00000 -0.00016 -0.00009 -0.00024 0.00740 D84 3.14147 -0.00000 -0.00008 -0.00011 -0.00019 3.14127 D85 0.00530 0.00000 -0.00010 0.00006 -0.00005 0.00526 D86 3.13843 0.00000 -0.00004 0.00016 0.00012 3.13855 D87 -3.12089 -0.00001 -0.00014 -0.00037 -0.00051 -3.12140 D88 0.01224 -0.00001 -0.00007 -0.00027 -0.00034 0.01190 D89 3.14031 -0.00001 0.00002 -0.00010 -0.00008 3.14023 D90 0.00108 -0.00000 -0.00002 -0.00013 -0.00015 0.00094 D91 0.00716 -0.00001 -0.00005 -0.00020 -0.00025 0.00691 D92 -3.13206 -0.00001 -0.00008 -0.00023 -0.00031 -3.13238 D93 3.14096 0.00001 0.00001 0.00007 0.00008 3.14104 D94 0.00193 0.00000 -0.00007 0.00012 0.00005 0.00198 D95 -0.00300 0.00000 0.00005 0.00010 0.00015 -0.00286 D96 3.14115 0.00000 -0.00003 0.00014 0.00011 3.14126 D97 -0.00144 -0.00000 0.00004 0.00001 0.00005 -0.00139 D98 -3.13525 -0.00000 -0.00004 0.00004 -0.00000 -3.13525 D99 3.13758 0.00000 0.00012 -0.00003 0.00009 3.13767 D100 0.00377 -0.00000 0.00004 -0.00001 0.00003 0.00380 D101 -3.13333 0.00000 -0.00008 -0.00008 -0.00016 -3.13348 D102 0.00962 0.00001 -0.00016 0.00015 -0.00001 0.00961 D103 -0.00080 -0.00000 -0.00017 0.00013 -0.00004 -0.00084 D104 -3.14104 0.00001 -0.00025 0.00036 0.00011 -3.14094 D105 -0.00662 0.00000 -0.00012 0.00041 0.00029 -0.00633 D106 3.13438 0.00000 0.00015 0.00002 0.00017 3.13455 D107 -3.13886 0.00000 -0.00003 0.00019 0.00016 -3.13870 D108 0.00214 0.00000 0.00024 -0.00020 0.00004 0.00218 D109 3.14090 0.00000 0.00003 -0.00001 0.00002 3.14092 D110 -0.00070 -0.00000 0.00006 -0.00009 -0.00003 -0.00073 D111 -0.00205 -0.00001 0.00011 -0.00024 -0.00012 -0.00217 D112 3.13954 -0.00001 0.00014 -0.00032 -0.00017 3.13936 D113 -3.14066 0.00000 0.00003 0.00002 0.00004 -3.14062 D114 0.00085 -0.00000 0.00009 -0.00012 -0.00002 0.00083 D115 0.00094 0.00001 -0.00000 0.00010 0.00009 0.00103 D116 -3.14074 0.00000 0.00007 -0.00004 0.00003 -3.14071 D117 0.00034 -0.00001 0.00007 -0.00015 -0.00008 0.00026 D118 -3.14066 -0.00001 0.00012 -0.00021 -0.00009 -3.14075 D119 -3.14117 0.00000 -0.00000 -0.00002 -0.00002 -3.14119 D120 0.00102 -0.00000 0.00005 -0.00008 -0.00002 0.00099 D121 3.13908 0.00000 0.00007 -0.00017 -0.00010 3.13898 D122 -0.00193 0.00000 -0.00019 0.00021 0.00002 -0.00191 D123 -0.00310 0.00000 0.00002 -0.00011 -0.00010 -0.00320 D124 3.13908 0.00000 -0.00025 0.00027 0.00002 3.13910 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.019431 0.001800 NO RMS Displacement 0.003907 0.001200 NO Predicted change in Energy=-1.627217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936730 8.062823 6.755222 2 9 0 -1.995828 10.801241 2.726824 3 9 0 2.428382 9.288545 -0.055066 4 8 0 1.113824 8.456165 4.490415 5 7 0 1.102267 11.297869 5.062159 6 7 0 2.110041 11.114773 5.957567 7 7 0 2.618377 12.796728 4.536557 8 7 0 -0.480287 7.370916 6.516135 9 7 0 3.723197 4.034237 11.958838 10 6 0 2.991740 12.032190 5.599891 11 6 0 1.427501 12.307050 4.228310 12 6 0 -0.101065 10.478737 5.100796 13 6 0 -0.038655 9.219329 4.178569 14 6 0 -1.339605 8.359447 4.401489 15 6 0 -1.392562 7.126902 3.475675 16 6 0 -1.452339 7.917006 5.841587 17 6 0 -2.152894 7.334616 8.108219 18 6 0 -0.848451 7.037612 7.808250 19 6 0 2.954503 4.544258 11.261111 20 6 0 0.131961 6.404508 8.707436 21 6 0 -0.094360 6.327351 10.091777 22 6 0 0.824217 5.717698 10.931456 23 6 0 2.003534 5.172341 10.399563 24 6 0 2.245041 5.249275 9.020102 25 6 0 1.317411 5.859865 8.188632 26 6 0 0.088030 9.640748 2.710052 27 6 0 1.211594 9.271598 1.963212 28 6 0 1.321030 9.665275 0.640653 29 6 0 0.357849 10.422227 -0.003463 30 6 0 -0.766666 10.798167 0.726503 31 6 0 -0.875397 10.405695 2.049649 32 1 0 3.927008 12.157470 6.124309 33 1 0 0.781444 12.650694 3.435868 34 1 0 0.934108 7.986082 5.326612 35 1 0 -2.197771 8.995033 4.179022 36 1 0 -2.696496 7.155935 9.021912 37 1 0 -0.988640 6.758533 10.523817 38 1 0 0.638153 5.667901 11.996875 39 1 0 3.153682 4.830006 8.606470 40 1 0 1.505782 5.911291 7.124779 41 1 0 1.989539 8.678889 2.421910 42 1 0 0.480959 10.708892 -1.039630 43 1 0 -1.555501 11.389560 0.279544 44 1 0 -0.951386 11.104634 4.833367 45 1 0 -0.221049 10.161688 6.135127 46 1 0 -0.530172 6.479413 3.640421 47 1 0 -2.298980 6.551532 3.673739 48 1 0 -1.405699 7.430264 2.427702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961071 0.000000 3 F 8.755960 5.440660 0.000000 4 O 4.657366 4.275462 4.804406 0.000000 5 N 5.444766 3.911345 5.655259 2.898674 0.000000 6 N 5.951516 5.233943 6.291916 3.195807 1.360473 7 N 7.628337 5.343032 5.781561 4.594159 2.195774 8 N 2.563203 5.331310 7.437629 2.796872 4.476548 9 N 9.362785 12.795690 13.176426 9.063090 10.353444 10 C 7.227545 5.886050 6.310587 4.188731 2.097258 11 C 6.591301 4.030025 5.334833 3.872520 1.348899 12 C 4.076121 3.054485 5.864944 2.437072 1.456186 13 C 4.046663 2.905260 4.900483 1.416995 2.530367 14 C 2.859869 3.032736 5.909470 2.456945 3.877312 15 C 3.743772 3.798088 5.633688 3.013073 5.112540 16 C 1.749116 4.279712 7.191080 2.949839 4.308567 17 C 1.724901 6.403247 9.562696 5.001782 5.965059 18 C 2.553592 6.426684 8.811133 4.107413 5.431031 19 C 8.209138 11.682879 12.281731 8.033270 9.352488 20 C 3.997250 7.721817 9.506454 4.791306 6.178553 21 C 4.714184 8.824614 10.866984 6.112840 7.171822 22 C 6.089767 10.055399 11.663103 7.005004 8.103349 23 C 6.785449 10.322322 11.243794 6.818585 8.174488 24 C 6.316366 9.402906 9.935190 5.664085 7.318247 25 C 5.000540 8.076268 8.997148 4.523166 6.276385 26 C 5.291731 2.385265 3.639666 2.371747 3.050759 27 C 6.452371 3.634620 2.356757 2.657301 3.704214 28 C 7.621307 4.079714 1.360947 4.040489 4.718361 29 C 7.880409 3.624625 2.361145 4.963047 5.194365 30 C 6.966831 2.347793 3.619135 4.815418 4.747686 31 C 5.646287 1.367621 4.073426 3.703378 3.712458 32 H 8.017174 6.961483 6.975764 4.927806 3.137872 33 H 6.774325 3.411225 5.118894 4.337813 2.139599 34 H 4.126767 4.823747 5.735130 0.975961 3.326581 35 H 2.837584 2.326381 6.278132 3.369571 4.119859 36 H 2.453170 7.308032 10.639734 6.061650 6.875018 37 H 4.438303 8.840307 11.401305 6.610919 7.403186 38 H 6.781619 10.918923 12.710754 8.021696 8.944396 39 H 7.139421 9.835819 9.768667 5.852517 7.655305 40 H 4.949906 7.450831 7.987942 3.683732 5.782079 41 H 6.589784 4.525538 2.588373 2.257254 3.823248 42 H 8.913024 4.508789 2.603690 6.004723 6.161554 43 H 7.410087 2.555227 4.516365 5.784596 5.472252 44 H 4.109468 2.370745 6.214321 3.375959 2.075373 45 H 3.487790 3.895561 6.789724 2.719517 2.047762 46 H 4.242722 4.654137 5.504624 2.707907 5.282396 47 H 3.490884 4.364467 6.613862 3.992720 6.001992 48 H 4.633748 3.435289 4.931279 3.413979 5.309296 6 7 8 9 10 6 N 0.000000 7 N 2.259789 0.000000 8 N 4.586748 6.554378 0.000000 9 N 9.420803 11.536556 7.643672 0.000000 10 C 1.321733 1.361835 5.884042 10.243949 0.000000 11 C 2.208555 1.324004 5.765346 11.552953 2.098482 12 C 2.455114 3.617569 3.435920 10.158213 3.496820 13 C 3.372600 4.470543 3.012620 10.078159 4.372143 14 C 4.681160 5.947548 2.487438 10.072385 5.803943 15 C 5.859277 7.025669 3.183737 10.377843 6.913483 16 C 4.788498 6.487335 1.303117 8.904091 6.061600 17 C 6.089952 8.084334 2.309473 7.761972 7.404470 18 C 5.366651 7.475980 1.384268 6.866412 6.676056 19 C 8.486010 10.650627 6.504043 1.156649 9.387221 20 C 5.801825 8.027389 2.471961 5.393216 7.036049 21 C 6.698544 8.948310 3.744755 4.828875 7.889629 22 C 7.451264 9.707029 4.891822 3.506229 8.543802 23 C 7.419917 9.637642 5.107261 2.585316 8.430358 24 C 6.618264 8.786672 4.265985 3.506769 7.633043 25 C 5.763677 7.946712 2.883096 4.830650 6.899460 26 C 4.099711 4.438354 4.467817 11.409971 4.743595 27 C 4.489919 4.585595 5.215761 11.560737 4.900533 28 C 5.567149 5.164027 6.559734 12.867801 5.743483 29 C 6.251694 5.600002 7.246939 13.972424 6.397417 30 C 5.978270 5.474420 6.734085 13.859111 6.276809 31 C 4.968647 4.910011 5.414378 12.646524 5.495858 32 H 2.101521 2.154558 6.518349 10.003508 1.079554 33 H 3.237775 2.146431 6.241479 12.471498 3.154512 34 H 3.401416 5.157835 1.947796 8.208686 4.547474 35 H 5.119938 6.146218 3.324095 10.963252 6.178529 36 H 6.940131 8.954598 3.352122 7.719002 8.236755 37 H 7.030596 9.236755 4.085946 5.628719 8.240141 38 H 8.264872 10.507035 5.847194 3.491104 9.325500 39 H 6.899578 8.962109 4.902188 3.492272 7.806228 40 H 5.366911 7.439489 2.538783 5.639893 6.480645 41 H 4.295221 4.671592 4.957167 10.748551 4.727431 42 H 7.195791 6.326253 8.315988 14.967408 7.220691 43 H 6.763997 6.125646 7.496710 14.777393 7.028262 44 H 3.261328 3.961626 4.122413 11.073146 4.122639 45 H 2.524653 4.190608 2.828566 9.328363 3.755964 46 H 5.816051 7.115117 3.011145 9.657438 6.861248 47 H 6.743775 7.995456 3.472499 10.547334 7.857442 48 H 6.196449 7.031315 4.192278 11.343771 7.111819 11 12 13 14 15 11 C 0.000000 12 C 2.537809 0.000000 13 C 3.418494 1.562212 0.000000 14 C 4.823944 2.552333 1.575298 0.000000 15 C 5.945851 3.942560 2.589474 1.542434 0.000000 16 C 5.492597 2.989511 2.541687 1.510743 2.495071 17 C 7.252450 4.810415 4.843996 3.930848 4.699118 18 C 6.764828 4.441873 4.311640 3.687072 4.367520 19 C 10.585507 9.083172 8.998759 8.947035 9.283320 20 C 7.522034 5.446237 5.335069 4.952623 5.497030 21 C 8.511940 6.491837 6.582756 6.169233 6.789508 22 C 9.418900 7.584210 7.655550 7.368951 7.904975 23 C 9.450939 7.788716 7.697364 7.570411 7.955753 24 C 8.569821 6.943518 6.664611 6.622269 6.891902 25 C 7.567196 5.734177 5.404213 5.258336 5.582231 26 C 3.347903 2.540401 1.533032 2.557505 3.016248 27 C 3.793580 3.608974 2.544340 3.644974 3.697147 28 C 4.456634 4.751521 3.816342 4.788325 4.673785 29 C 4.754431 5.125159 4.369619 5.151700 5.101716 30 C 4.399289 4.436158 3.865164 4.447599 4.629026 31 C 3.696628 3.148718 2.576801 3.151788 3.612685 32 H 3.140816 4.482309 5.305191 6.717909 7.785865 33 H 1.078631 2.875448 3.605333 4.883244 5.936342 34 H 4.485584 2.708487 1.945551 2.482947 3.094762 35 H 4.910650 2.728960 2.170736 1.090830 2.152435 36 H 8.155977 5.757815 5.897431 4.963658 5.697529 37 H 8.732536 6.636028 6.871692 6.337902 7.069311 38 H 10.249486 8.440763 8.613745 8.297339 8.880503 39 H 8.834827 7.402114 7.004533 7.094255 7.229738 40 H 7.021495 5.247859 4.691327 4.637456 4.816021 41 H 4.091762 3.845323 2.737060 3.886384 3.867517 42 H 5.585807 6.172241 5.451459 6.200010 6.060422 43 H 5.033174 5.117564 4.713080 5.120413 5.330296 44 H 2.733313 1.089179 2.194587 2.805937 4.226147 45 H 3.310022 1.088465 2.179318 2.739479 4.201792 46 H 6.175714 4.279184 2.835195 2.183789 1.090916 47 H 6.878967 4.721256 3.532855 2.172228 1.091729 48 H 5.920494 4.259189 2.852210 2.182564 1.091077 16 17 18 19 20 16 C 0.000000 17 C 2.442862 0.000000 18 C 2.237360 1.371045 0.000000 19 C 7.756734 6.619088 5.709774 0.000000 20 C 3.607041 2.538646 1.473283 4.236570 0.000000 21 C 4.736584 3.030948 2.507513 3.720528 1.404840 22 C 5.993866 4.410021 3.780795 2.454333 2.428414 23 C 6.344398 5.215514 4.281117 1.428669 2.807903 24 C 5.557910 4.951970 3.773119 2.454079 2.428463 25 C 4.172765 3.771521 2.494542 3.721695 1.403954 26 C 3.892368 6.283327 5.800425 10.359125 6.814968 27 C 4.896249 7.268617 6.587788 10.575273 7.407454 28 C 6.147986 8.559478 7.936354 11.903242 8.781769 29 C 6.611922 9.035295 8.598467 12.968567 9.595460 30 C 5.910611 8.270886 8.018703 12.803766 9.154620 31 C 4.572223 6.911570 6.671296 11.570462 7.832649 32 H 6.855570 8.010058 7.200945 9.235447 7.360129 33 H 5.760648 7.661716 7.299381 11.474794 8.199152 34 H 2.442356 4.206106 3.199319 7.151673 3.817694 35 H 2.117058 4.265863 4.338601 9.824017 5.713581 36 H 3.498804 1.078084 2.214102 6.615788 2.943417 37 H 4.845653 2.742713 2.733467 4.582029 2.163405 38 H 6.878677 5.068483 4.650879 2.677573 3.408699 39 H 6.195932 5.889064 4.639800 2.677394 3.408819 40 H 3.797361 4.047087 2.697803 4.590949 2.153009 41 H 4.911331 7.162467 6.305603 9.806008 6.937668 42 H 7.673553 10.099805 9.671122 13.979605 10.660901 43 H 6.557865 8.836719 8.724723 13.703763 9.936178 44 H 3.380596 5.136274 5.039959 9.980500 6.186536 45 H 2.576983 3.951893 3.599003 8.241078 4.567033 46 H 2.786072 4.829681 4.217071 8.600157 5.110643 47 H 2.698312 4.505461 4.408457 9.444387 5.591887 48 H 3.448725 5.730247 5.423560 10.264965 6.546116 21 22 23 24 25 21 C 0.000000 22 C 1.385829 0.000000 23 C 2.414527 1.403964 0.000000 24 C 2.789899 2.427228 1.402554 0.000000 25 C 2.415285 2.790436 2.414885 1.387321 0.000000 26 C 8.093314 9.139134 9.097494 7.984639 6.769143 27 C 8.743437 9.654516 9.412922 8.188211 7.099787 28 C 10.122688 11.033169 10.765156 9.516828 8.452997 29 C 10.903503 11.913125 11.768285 10.570982 9.425833 30 C 10.399450 11.510132 11.527880 10.423261 9.187686 31 C 9.050897 10.185897 10.266319 9.214826 7.947332 32 H 8.118035 8.614327 8.412465 7.677095 7.122587 33 H 9.222409 10.210392 10.291370 9.386522 8.306105 34 H 5.149363 6.047473 5.898783 4.780223 3.585928 35 H 6.819204 8.091274 8.423721 7.563422 6.185690 36 H 2.932963 4.255620 5.284208 5.296616 4.299489 37 H 1.082733 2.129778 3.388886 3.872429 3.402729 38 H 2.144958 1.082689 2.158993 3.408594 3.873106 39 H 3.872719 3.408806 2.157594 1.082823 2.146413 40 H 3.396563 3.872054 3.393820 2.139397 1.081625 41 H 8.288500 9.085098 8.714300 7.440677 6.453970 42 H 11.976524 12.974465 12.799483 11.580916 10.458180 43 H 11.137362 12.300257 12.399005 11.337751 10.069004 44 H 7.155963 8.328177 8.654836 7.875984 6.626676 45 H 5.511196 6.621662 6.930207 6.207776 5.008935 46 H 6.467848 7.454782 7.335810 6.177056 4.948094 47 H 6.789832 7.945068 8.102500 7.136358 5.825886 48 H 7.853285 8.956520 8.959445 7.845021 6.562759 26 27 28 29 30 26 C 0.000000 27 C 1.398727 0.000000 28 C 2.409005 1.384240 0.000000 29 C 2.836666 2.433236 1.384045 0.000000 30 C 2.450427 2.788077 2.376823 1.392377 0.000000 31 C 1.396234 2.376800 2.712523 2.395086 1.384403 32 H 5.720908 5.745995 6.562975 7.300654 7.281112 33 H 3.172918 3.711069 4.125179 4.120012 3.628934 34 H 3.209385 3.611372 4.992755 5.888681 5.653446 35 H 2.792796 4.075546 5.035002 5.105022 4.149608 36 H 7.332630 8.341130 9.627191 10.072491 9.263041 37 H 8.397696 9.189151 10.557493 11.227613 10.599777 38 H 10.115889 10.676603 12.058569 12.910859 12.462521 39 H 8.204218 8.223888 9.496983 10.640515 10.634000 40 H 5.950519 6.166035 7.494693 8.513408 8.365615 41 H 2.150333 1.080235 2.143068 3.403538 3.868127 42 H 3.918602 3.408328 2.149001 1.082116 2.164201 43 H 3.415686 3.870054 3.373128 2.162576 1.082488 44 H 2.780614 4.034389 4.981413 5.057143 4.122424 45 H 3.478224 4.499956 5.728322 6.171328 5.473209 46 H 3.352879 3.693654 4.751344 5.441714 5.215216 47 H 4.021164 4.759074 5.656808 5.963457 5.391483 48 H 2.682757 3.233649 3.952704 4.239399 3.826906 31 32 33 34 35 31 C 0.000000 32 H 6.537176 0.000000 33 H 3.115566 4.167200 0.000000 34 H 4.457277 5.195599 5.035555 0.000000 35 H 2.876259 7.162267 4.774081 3.484769 0.000000 36 H 7.905049 8.791033 8.572767 5.246492 5.204286 37 H 9.226383 8.524540 9.385615 5.675807 6.835229 38 H 11.121368 9.349765 11.048564 7.067812 8.957181 39 H 9.503351 7.775016 9.670873 5.064069 8.098629 40 H 7.185167 6.773332 7.717012 2.804456 5.648296 41 H 3.365753 5.437102 4.273505 3.167208 4.552028 42 H 3.387518 8.080573 4.887839 6.938881 6.111239 43 H 2.136306 8.050396 4.124822 6.576831 4.620844 44 H 2.871129 5.154970 2.710351 3.677464 2.536150 45 H 4.144737 4.603220 3.806066 2.592556 3.015769 46 H 4.250343 7.633904 6.312439 2.693958 3.065831 47 H 4.418011 8.728961 6.837058 3.904200 2.497249 48 H 3.045871 8.028022 5.749163 3.766604 2.478509 36 37 38 39 40 36 H 0.000000 37 H 2.308770 0.000000 38 H 4.710046 2.450680 0.000000 39 H 6.309288 4.955225 4.304044 0.000000 40 H 4.775708 4.300397 4.954728 2.465798 0.000000 41 H 8.236404 8.842975 10.127795 7.376850 5.478192 42 H 11.133479 12.307655 13.978081 11.608273 9.524957 43 H 9.780310 11.256682 13.222910 11.599218 9.286556 44 H 6.015110 7.160391 9.132389 8.393976 6.185389 45 H 4.847260 5.606359 7.435889 6.776664 4.693317 46 H 5.840470 6.904292 8.476665 6.399451 4.075368 47 H 5.396877 6.977350 8.870296 7.551623 5.176466 48 H 6.724956 8.134633 9.942451 8.107187 5.731189 41 42 43 44 45 41 H 0.000000 42 H 4.287072 0.000000 43 H 4.950230 2.520060 0.000000 44 H 4.510920 6.058079 4.602548 0.000000 45 H 4.568739 7.229757 6.129950 1.765536 0.000000 46 H 3.559692 6.388564 6.037908 4.795123 4.458505 47 H 4.948142 6.872230 5.956495 4.887892 4.838332 48 H 3.617559 5.131400 4.507000 4.415271 4.754900 46 47 48 46 H 0.000000 47 H 1.770590 0.000000 48 H 1.772386 1.767125 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): 0.2256795 0.0705725 0.0649008 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 3100.7986747013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.005489 0.000217 0.000393 Rot= 1.000000 0.000011 -0.000050 0.000141 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 1041. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2467 585. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82482143 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000101524 -0.000006427 0.000038276 2 9 0.000008224 -0.000010058 -0.000011429 3 9 0.000000902 -0.000002535 0.000015973 4 8 0.000041882 -0.000047322 0.000003539 5 7 0.000078259 0.000130368 -0.000007329 6 7 0.000011226 -0.000039371 0.000060309 7 7 0.000021601 0.000100740 -0.000095018 8 7 -0.000067056 0.000014511 -0.000011725 9 7 0.000129508 -0.000036980 0.000100591 10 6 -0.000119607 -0.000112836 0.000034769 11 6 0.000081113 0.000002191 -0.000040357 12 6 -0.000068677 -0.000050774 0.000013544 13 6 0.000077420 0.000051251 -0.000062722 14 6 -0.000219068 -0.000028773 -0.000031268 15 6 0.000052497 0.000002079 -0.000014314 16 6 0.000218551 -0.000011776 -0.000015410 17 6 0.000013347 0.000038555 -0.000064711 18 6 0.000002066 -0.000021091 0.000031292 19 6 -0.000190042 0.000033700 -0.000145830 20 6 -0.000034572 0.000015684 -0.000017349 21 6 -0.000032792 0.000000126 0.000020899 22 6 0.000015367 -0.000008239 0.000088677 23 6 0.000028113 0.000010910 0.000016157 24 6 0.000089994 -0.000040718 -0.000015480 25 6 0.000028084 0.000012371 -0.000008004 26 6 -0.000074376 0.000043253 0.000022462 27 6 -0.000048565 0.000052164 -0.000004801 28 6 0.000101844 -0.000039251 -0.000007252 29 6 -0.000105610 0.000023325 0.000044252 30 6 0.000026143 0.000002062 -0.000058708 31 6 0.000043935 -0.000037673 0.000085127 32 1 -0.000010906 -0.000000910 -0.000013434 33 1 -0.000026629 -0.000011492 0.000042696 34 1 0.000021236 0.000003978 0.000041606 35 1 0.000007692 -0.000026992 0.000026220 36 1 0.000011182 0.000019313 0.000000322 37 1 0.000008170 -0.000031611 -0.000006307 38 1 -0.000008340 0.000006744 -0.000020192 39 1 -0.000017855 0.000008694 -0.000007529 40 1 -0.000001550 -0.000003375 0.000010270 41 1 0.000017013 -0.000020974 -0.000019620 42 1 -0.000004896 0.000008874 -0.000014736 43 1 0.000017695 -0.000000024 -0.000005110 44 1 0.000019123 -0.000017780 0.000023664 45 1 0.000002864 0.000013595 -0.000032201 46 1 -0.000021524 -0.000015845 -0.000009647 47 1 -0.000006422 0.000016690 0.000000379 48 1 -0.000015042 0.000011648 0.000019457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219068 RMS 0.000053568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162845 RMS 0.000028644 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= -1.47D-06 DEPred=-1.63D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 6.6887D-01 5.3048D-02 Trust test= 9.03D-01 RLast= 1.77D-02 DXMaxT set to 3.98D-01 ITU= 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00093 0.00231 0.00288 0.00648 0.00823 Eigenvalues --- 0.00947 0.01051 0.01254 0.01548 0.01580 Eigenvalues --- 0.01758 0.01769 0.01921 0.02043 0.02057 Eigenvalues --- 0.02073 0.02118 0.02121 0.02146 0.02156 Eigenvalues --- 0.02158 0.02160 0.02188 0.02194 0.02200 Eigenvalues --- 0.02228 0.02232 0.02247 0.02260 0.02283 Eigenvalues --- 0.02289 0.02335 0.02455 0.02483 0.02519 Eigenvalues --- 0.02722 0.04256 0.04368 0.04898 0.05161 Eigenvalues --- 0.05387 0.05461 0.05592 0.05751 0.06000 Eigenvalues --- 0.06854 0.07966 0.08675 0.09705 0.12855 Eigenvalues --- 0.15674 0.15933 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16050 0.16135 0.16352 0.17642 Eigenvalues --- 0.18193 0.19300 0.20851 0.22041 0.22144 Eigenvalues --- 0.22467 0.22898 0.23174 0.23610 0.23887 Eigenvalues --- 0.24188 0.24355 0.24645 0.24986 0.25001 Eigenvalues --- 0.25005 0.25020 0.25323 0.25549 0.25758 Eigenvalues --- 0.26658 0.27020 0.28318 0.28836 0.29493 Eigenvalues --- 0.30062 0.32190 0.34121 0.34580 0.34740 Eigenvalues --- 0.34789 0.34805 0.35005 0.35093 0.35459 Eigenvalues --- 0.35607 0.35645 0.35675 0.35708 0.35759 Eigenvalues --- 0.35786 0.35941 0.36130 0.36237 0.36668 Eigenvalues --- 0.37535 0.38499 0.41059 0.41488 0.42165 Eigenvalues --- 0.42324 0.42837 0.43600 0.45195 0.45627 Eigenvalues --- 0.46323 0.46416 0.46485 0.46794 0.47147 Eigenvalues --- 0.47923 0.48187 0.48535 0.49231 0.50649 Eigenvalues --- 0.51365 0.51652 0.53318 0.54223 0.59076 Eigenvalues --- 0.64201 0.64582 1.30981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.70034118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66250 -0.25517 -0.14634 -0.14192 -0.04958 RFO-DIIS coefs: -0.12439 0.02177 0.01412 0.03573 -0.01671 Iteration 1 RMS(Cart)= 0.00706632 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30535 0.00007 -0.00039 0.00021 -0.00018 3.30517 R2 3.25959 -0.00003 -0.00010 -0.00003 -0.00013 3.25946 R3 2.58443 -0.00002 0.00006 -0.00001 0.00005 2.58448 R4 2.57182 -0.00001 -0.00000 -0.00005 -0.00006 2.57176 R5 2.67773 0.00008 -0.00010 0.00015 0.00004 2.67778 R6 1.84430 0.00003 -0.00016 0.00009 -0.00007 1.84423 R7 2.57092 -0.00004 0.00005 -0.00015 -0.00009 2.57083 R8 2.54905 0.00002 -0.00000 0.00010 0.00010 2.54915 R9 2.75179 0.00007 -0.00005 0.00008 0.00004 2.75183 R10 2.49771 -0.00005 0.00008 -0.00008 -0.00001 2.49771 R11 2.57350 0.00009 -0.00006 0.00015 0.00009 2.57358 R12 2.50200 -0.00003 0.00008 -0.00016 -0.00007 2.50193 R13 2.46253 -0.00003 0.00015 -0.00004 0.00011 2.46264 R14 2.61589 0.00002 -0.00002 0.00003 0.00001 2.61590 R15 2.18575 0.00016 -0.00001 0.00009 0.00008 2.18583 R16 2.04006 -0.00002 0.00004 -0.00006 -0.00002 2.04004 R17 2.03832 -0.00002 0.00001 -0.00004 -0.00003 2.03829 R18 2.95215 0.00000 0.00004 -0.00003 0.00001 2.95217 R19 2.05825 -0.00003 -0.00007 -0.00002 -0.00009 2.05816 R20 2.05690 -0.00004 0.00003 -0.00007 -0.00004 2.05686 R21 2.97688 0.00011 -0.00014 0.00051 0.00037 2.97725 R22 2.89701 -0.00004 0.00034 -0.00023 0.00010 2.89711 R23 2.91478 -0.00001 -0.00005 0.00000 -0.00004 2.91473 R24 2.85489 -0.00001 -0.00011 0.00004 -0.00007 2.85482 R25 2.06137 -0.00003 -0.00007 -0.00004 -0.00011 2.06126 R26 2.06153 -0.00001 0.00000 -0.00003 -0.00002 2.06151 R27 2.06307 -0.00000 -0.00006 0.00002 -0.00004 2.06303 R28 2.06184 -0.00002 0.00004 -0.00005 -0.00001 2.06183 R29 2.59090 -0.00001 0.00013 -0.00003 0.00009 2.59099 R30 2.03728 -0.00001 0.00000 -0.00003 -0.00003 2.03725 R31 2.78410 0.00003 0.00002 0.00009 0.00011 2.78421 R32 2.69979 -0.00007 -0.00009 -0.00008 -0.00017 2.69962 R33 2.65476 0.00004 0.00015 0.00003 0.00018 2.65494 R34 2.65309 0.00005 0.00014 0.00003 0.00017 2.65325 R35 2.61884 0.00003 -0.00018 0.00008 -0.00009 2.61874 R36 2.04607 -0.00002 -0.00005 -0.00004 -0.00009 2.04598 R37 2.65311 0.00003 0.00017 -0.00002 0.00015 2.65326 R38 2.04599 -0.00002 0.00003 -0.00005 -0.00001 2.04597 R39 2.65044 0.00002 0.00001 0.00001 0.00002 2.65046 R40 2.62166 0.00002 -0.00007 0.00008 0.00000 2.62166 R41 2.04624 -0.00002 0.00005 -0.00005 0.00000 2.04624 R42 2.04397 -0.00001 -0.00004 -0.00002 -0.00006 2.04391 R43 2.64321 0.00001 -0.00001 0.00000 -0.00001 2.64320 R44 2.63850 -0.00007 0.00009 -0.00015 -0.00006 2.63844 R45 2.61583 -0.00001 0.00008 -0.00004 0.00004 2.61588 R46 2.04135 0.00002 -0.00004 0.00005 0.00001 2.04136 R47 2.61547 0.00005 -0.00003 0.00010 0.00006 2.61553 R48 2.63121 -0.00005 -0.00001 -0.00006 -0.00008 2.63113 R49 2.04490 0.00002 0.00000 0.00003 0.00003 2.04494 R50 2.61614 0.00004 -0.00007 0.00007 -0.00000 2.61614 R51 2.04561 -0.00001 0.00000 -0.00002 -0.00002 2.04558 A1 1.55967 -0.00003 0.00010 -0.00010 -0.00001 1.55967 A2 1.87361 0.00003 -0.00005 0.00036 0.00031 1.87392 A3 1.90598 0.00006 -0.00023 0.00032 0.00009 1.90606 A4 2.11643 -0.00009 0.00079 -0.00046 0.00033 2.11675 A5 2.26074 0.00003 -0.00057 0.00015 -0.00042 2.26032 A6 1.79530 -0.00007 0.00049 -0.00060 -0.00010 1.79519 A7 1.79338 -0.00008 0.00044 -0.00051 -0.00007 1.79330 A8 1.96675 0.00001 -0.00021 0.00014 -0.00006 1.96669 A9 2.00213 0.00009 -0.00059 0.00069 0.00011 2.00223 A10 2.12588 -0.00004 0.00022 -0.00032 -0.00010 2.12578 A11 2.15516 -0.00005 0.00037 -0.00037 -0.00000 2.15515 A12 1.92799 0.00001 -0.00012 0.00010 -0.00002 1.92798 A13 2.15088 -0.00004 -0.00001 -0.00017 -0.00019 2.15069 A14 2.20427 0.00003 0.00014 0.00007 0.00020 2.20447 A15 1.98757 -0.00002 0.00012 -0.00000 0.00011 1.98768 A16 1.89164 0.00001 -0.00040 0.00009 -0.00031 1.89133 A17 1.85475 0.00001 0.00078 -0.00020 0.00058 1.85533 A18 1.92784 0.00001 -0.00030 0.00013 -0.00017 1.92767 A19 1.90769 0.00001 0.00004 -0.00005 -0.00001 1.90768 A20 1.89088 -0.00001 -0.00021 0.00002 -0.00019 1.89069 A21 1.91427 -0.00000 0.00004 0.00002 0.00007 1.91434 A22 1.92469 0.00000 -0.00057 0.00053 -0.00004 1.92465 A23 1.86675 0.00001 0.00040 -0.00017 0.00023 1.86699 A24 1.90024 0.00001 0.00007 -0.00004 0.00003 1.90028 A25 1.92536 -0.00002 0.00005 -0.00030 -0.00025 1.92511 A26 1.93248 0.00000 0.00000 -0.00005 -0.00005 1.93244 A27 1.96016 -0.00000 -0.00025 0.00013 -0.00012 1.96004 A28 1.93518 -0.00003 -0.00053 0.00024 -0.00029 1.93490 A29 1.87842 0.00002 0.00042 -0.00002 0.00039 1.87881 A30 1.91301 0.00003 0.00008 0.00012 0.00020 1.91322 A31 1.89249 -0.00002 0.00002 -0.00016 -0.00013 1.89236 A32 1.88214 -0.00001 0.00031 -0.00035 -0.00004 1.88210 A33 1.93531 0.00005 -0.00003 0.00029 0.00026 1.93557 A34 1.91851 -0.00002 -0.00011 -0.00012 -0.00023 1.91829 A35 1.93344 -0.00003 0.00009 -0.00017 -0.00008 1.93337 A36 1.89245 -0.00001 -0.00002 0.00000 -0.00002 1.89243 A37 1.89610 0.00000 -0.00000 0.00009 0.00009 1.89618 A38 1.88682 0.00001 0.00008 -0.00010 -0.00002 1.88680 A39 1.97969 0.00001 0.00013 -0.00006 0.00008 1.97977 A40 2.13747 -0.00010 0.00070 -0.00049 0.00021 2.13768 A41 2.16579 0.00010 -0.00083 0.00052 -0.00030 2.16549 A42 1.93070 0.00005 -0.00013 0.00021 0.00007 1.93078 A43 2.10090 -0.00002 -0.00021 -0.00006 -0.00027 2.10062 A44 2.25140 -0.00002 0.00035 -0.00015 0.00020 2.25160 A45 1.98789 -0.00003 0.00012 -0.00019 -0.00007 1.98782 A46 2.08999 0.00003 -0.00013 0.00014 0.00000 2.08999 A47 2.20519 0.00000 0.00002 0.00005 0.00007 2.20526 A48 2.11509 0.00001 0.00004 0.00005 0.00009 2.11518 A49 2.09793 0.00001 -0.00000 0.00004 0.00003 2.09797 A50 2.07015 -0.00001 -0.00003 -0.00009 -0.00012 2.07003 A51 2.11115 0.00001 0.00002 0.00005 0.00008 2.11123 A52 2.09948 0.00000 0.00026 -0.00005 0.00022 2.09969 A53 2.07246 -0.00001 -0.00028 -0.00001 -0.00029 2.07218 A54 2.09222 -0.00002 -0.00004 -0.00003 -0.00006 2.09215 A55 2.09736 -0.00001 -0.00009 0.00000 -0.00009 2.09727 A56 2.09358 0.00002 0.00013 0.00002 0.00015 2.09374 A57 2.09605 -0.00002 -0.00005 -0.00003 -0.00008 2.09597 A58 2.09741 -0.00002 -0.00002 -0.00001 -0.00002 2.09739 A59 2.08972 0.00004 0.00007 0.00003 0.00010 2.08982 A60 2.09263 -0.00003 -0.00005 -0.00005 -0.00010 2.09253 A61 2.09319 0.00003 0.00012 0.00005 0.00016 2.09335 A62 2.09736 0.00000 -0.00007 0.00000 -0.00006 2.09729 A63 2.11046 0.00002 0.00003 0.00007 0.00011 2.11057 A64 2.08526 -0.00001 0.00010 -0.00007 0.00003 2.08529 A65 2.08744 -0.00001 -0.00013 -0.00000 -0.00013 2.08731 A66 2.10053 0.00000 0.00017 -0.00009 0.00009 2.10062 A67 2.14917 0.00000 -0.00008 0.00005 -0.00003 2.14915 A68 2.03344 -0.00000 -0.00009 0.00003 -0.00006 2.03338 A69 2.09278 0.00003 -0.00002 0.00010 0.00008 2.09286 A70 2.09044 0.00001 -0.00007 0.00007 0.00001 2.09045 A71 2.09997 -0.00004 0.00008 -0.00017 -0.00009 2.09988 A72 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 A73 2.07114 0.00004 -0.00004 0.00014 0.00010 2.07124 A74 2.14739 -0.00005 0.00004 -0.00016 -0.00012 2.14727 A75 2.05525 0.00001 0.00001 0.00006 0.00007 2.05531 A76 2.10753 0.00000 -0.00004 -0.00001 -0.00005 2.10749 A77 2.12041 -0.00001 0.00003 -0.00005 -0.00002 2.12039 A78 2.08053 0.00001 -0.00006 0.00003 -0.00003 2.08050 A79 2.11715 -0.00002 0.00003 -0.00007 -0.00004 2.11711 A80 2.08550 0.00001 0.00004 0.00004 0.00007 2.08557 A81 2.08238 0.00000 -0.00008 0.00004 -0.00004 2.08234 A82 2.04383 -0.00000 -0.00004 0.00002 -0.00002 2.04381 A83 2.15698 0.00000 0.00012 -0.00006 0.00006 2.15704 A84 3.14109 0.00000 -0.00017 0.00044 0.00027 3.14137 A85 3.14360 -0.00007 0.00132 -0.00352 -0.00220 3.14140 D1 -0.00075 0.00000 0.00045 0.00033 0.00077 0.00002 D2 3.11834 -0.00000 0.00090 -0.00061 0.00030 3.11864 D3 0.00673 -0.00001 -0.00073 -0.00033 -0.00106 0.00567 D4 -3.11575 -0.00001 -0.00078 -0.00042 -0.00120 -3.11695 D5 1.31744 -0.00001 0.00325 -0.00120 0.00205 1.31950 D6 -0.77513 -0.00002 0.00349 -0.00150 0.00200 -0.77313 D7 -2.87765 -0.00003 0.00357 -0.00164 0.00193 -2.87572 D8 -0.00407 -0.00000 -0.00032 0.00001 -0.00031 -0.00437 D9 -3.13715 -0.00001 0.00163 -0.00061 0.00102 -3.13613 D10 0.00388 0.00000 0.00040 -0.00013 0.00027 0.00415 D11 -3.12823 0.00001 -0.00020 0.00041 0.00020 -3.12803 D12 3.13605 0.00001 -0.00176 0.00056 -0.00120 3.13485 D13 0.00393 0.00002 -0.00236 0.00109 -0.00126 0.00267 D14 -1.62246 0.00001 0.00346 0.00010 0.00356 -1.61890 D15 2.50768 0.00000 0.00407 -0.00013 0.00394 2.51161 D16 0.47862 0.00001 0.00411 -0.00010 0.00401 0.48263 D17 1.52955 -0.00000 0.00584 -0.00066 0.00518 1.53473 D18 -0.62350 -0.00001 0.00645 -0.00089 0.00556 -0.61794 D19 -2.65255 -0.00001 0.00649 -0.00086 0.00563 -2.64692 D20 0.00307 0.00000 0.00014 0.00012 0.00026 0.00333 D21 3.13753 0.00000 0.00007 0.00011 0.00018 3.13771 D22 -0.00085 -0.00000 0.00009 -0.00019 -0.00010 -0.00095 D23 -3.13517 -0.00000 0.00016 -0.00018 -0.00002 -3.13519 D24 -0.00186 0.00000 -0.00029 0.00019 -0.00010 -0.00197 D25 3.12989 -0.00001 0.00033 -0.00037 -0.00004 3.12986 D26 -0.00547 0.00000 -0.00004 -0.00022 -0.00026 -0.00574 D27 -3.12415 0.00001 -0.00053 0.00074 0.00021 -3.12394 D28 0.01096 -0.00001 -0.00054 -0.00004 -0.00059 0.01037 D29 3.13739 -0.00000 -0.00036 0.00002 -0.00034 3.13706 D30 0.95171 -0.00000 0.00431 -0.00103 0.00328 0.95500 D31 3.05915 0.00000 0.00369 -0.00040 0.00329 3.06244 D32 -1.10012 -0.00000 0.00377 -0.00066 0.00310 -1.09702 D33 3.08495 0.00000 0.00364 -0.00082 0.00283 3.08778 D34 -1.09080 0.00001 0.00302 -0.00018 0.00284 -1.08796 D35 1.03312 -0.00000 0.00310 -0.00045 0.00265 1.03577 D36 -1.11938 0.00000 0.00322 -0.00074 0.00248 -1.11690 D37 0.98806 0.00001 0.00260 -0.00011 0.00249 0.99055 D38 3.11198 -0.00000 0.00268 -0.00038 0.00230 3.11428 D39 -1.08928 -0.00002 -0.00018 -0.00007 -0.00025 -1.08953 D40 1.05757 -0.00000 -0.00065 0.00036 -0.00029 1.05728 D41 3.11222 -0.00001 -0.00033 0.00006 -0.00027 3.11195 D42 3.09288 -0.00002 0.00007 -0.00040 -0.00033 3.09255 D43 -1.04346 -0.00001 -0.00040 0.00003 -0.00037 -1.04382 D44 1.01120 -0.00002 -0.00008 -0.00027 -0.00035 1.01085 D45 0.97330 -0.00000 -0.00004 0.00002 -0.00002 0.97328 D46 3.12015 0.00002 -0.00050 0.00045 -0.00005 3.12010 D47 -1.10838 0.00001 -0.00019 0.00015 -0.00003 -1.10841 D48 -0.01486 0.00000 -0.00085 0.00003 -0.00081 -0.01567 D49 3.13629 0.00001 -0.00151 0.00056 -0.00096 3.13534 D50 2.06608 -0.00001 -0.00053 -0.00020 -0.00073 2.06535 D51 -1.06595 -0.00000 -0.00120 0.00032 -0.00088 -1.06683 D52 -2.11240 -0.00001 -0.00041 -0.00047 -0.00088 -2.11328 D53 1.03875 -0.00001 -0.00107 0.00005 -0.00103 1.03773 D54 1.03292 -0.00001 0.00003 0.00056 0.00059 1.03351 D55 3.12524 0.00000 -0.00009 0.00067 0.00058 3.12582 D56 -1.07380 -0.00002 -0.00001 0.00036 0.00036 -1.07344 D57 -1.12634 0.00001 0.00083 0.00007 0.00090 -1.12545 D58 0.96597 0.00002 0.00071 0.00018 0.00089 0.96686 D59 3.05011 -0.00001 0.00080 -0.00013 0.00067 3.05078 D60 3.10635 0.00001 0.00040 0.00051 0.00091 3.10726 D61 -1.08452 0.00002 0.00028 0.00062 0.00090 -1.08361 D62 0.99963 -0.00001 0.00037 0.00031 0.00068 1.00031 D63 2.32187 0.00001 -0.00469 0.00154 -0.00315 2.31872 D64 -0.84465 0.00001 -0.00416 0.00050 -0.00367 -0.84832 D65 -1.78747 0.00002 -0.00532 0.00196 -0.00336 -1.79083 D66 1.32920 0.00001 -0.00480 0.00092 -0.00388 1.32532 D67 0.26949 0.00001 -0.00507 0.00164 -0.00343 0.26606 D68 -2.89703 0.00000 -0.00455 0.00059 -0.00395 -2.90098 D69 -0.01128 0.00001 0.00087 0.00029 0.00116 -0.01012 D70 -3.13653 0.00000 0.00067 0.00021 0.00089 -3.13565 D71 3.10910 0.00001 0.00092 0.00038 0.00131 3.11040 D72 -0.01616 0.00001 0.00073 0.00031 0.00104 -0.01512 D73 2.88773 0.00004 0.00867 0.00209 0.01076 2.89849 D74 -0.25707 0.00004 0.00855 0.00207 0.01062 -0.24645 D75 -0.27107 0.00004 0.00888 0.00216 0.01104 -0.26002 D76 2.86732 0.00004 0.00876 0.00215 0.01091 2.87822 D77 3.12908 0.00000 0.00022 0.00013 0.00035 3.12943 D78 -0.02768 0.00001 0.00082 0.00034 0.00116 -0.02652 D79 -0.00935 0.00000 0.00034 0.00014 0.00048 -0.00887 D80 3.11707 0.00001 0.00094 0.00035 0.00130 3.11837 D81 -3.13106 -0.00000 -0.00024 -0.00007 -0.00031 -3.13137 D82 0.00281 -0.00000 -0.00015 -0.00003 -0.00018 0.00263 D83 0.00740 -0.00000 -0.00036 -0.00008 -0.00044 0.00696 D84 3.14127 -0.00000 -0.00027 -0.00005 -0.00031 3.14096 D85 0.00526 -0.00000 -0.00008 -0.00015 -0.00023 0.00503 D86 3.13855 0.00000 0.00018 -0.00000 0.00018 3.13873 D87 -3.12140 -0.00001 -0.00068 -0.00036 -0.00103 -3.12243 D88 0.01190 -0.00001 -0.00041 -0.00021 -0.00063 0.01127 D89 3.14023 0.00000 0.00003 0.00007 0.00010 3.14033 D90 0.00094 0.00000 -0.00016 0.00009 -0.00008 0.00086 D91 0.00691 -0.00000 -0.00024 -0.00007 -0.00031 0.00661 D92 -3.13238 -0.00000 -0.00043 -0.00005 -0.00048 -3.13286 D93 3.14104 -0.00000 -0.00005 -0.00001 -0.00006 3.14098 D94 0.00198 0.00000 -0.00006 -0.00000 -0.00006 0.00191 D95 -0.00286 -0.00000 0.00015 -0.00003 0.00012 -0.00274 D96 3.14126 0.00000 0.00013 -0.00002 0.00011 3.14138 D97 -0.00139 0.00000 0.00012 0.00002 0.00014 -0.00125 D98 -3.13525 0.00000 0.00002 -0.00001 0.00001 -3.13524 D99 3.13767 0.00000 0.00013 0.00002 0.00015 3.13782 D100 0.00380 -0.00000 0.00004 -0.00002 0.00002 0.00383 D101 -3.13348 0.00000 -0.00044 0.00028 -0.00016 -3.13364 D102 0.00961 0.00001 -0.00043 0.00047 0.00004 0.00964 D103 -0.00084 -0.00000 0.00019 -0.00021 -0.00002 -0.00086 D104 -3.14094 0.00000 0.00019 -0.00002 0.00017 -3.14076 D105 -0.00633 -0.00001 0.00048 -0.00034 0.00014 -0.00619 D106 3.13455 -0.00000 0.00043 -0.00020 0.00023 3.13477 D107 -3.13870 -0.00000 -0.00016 0.00016 -0.00000 -3.13870 D108 0.00218 0.00000 -0.00021 0.00030 0.00008 0.00226 D109 3.14092 -0.00000 -0.00007 0.00007 -0.00000 3.14092 D110 -0.00073 -0.00000 -0.00004 -0.00006 -0.00010 -0.00083 D111 -0.00217 -0.00001 -0.00007 -0.00013 -0.00020 -0.00237 D112 3.13936 -0.00001 -0.00004 -0.00026 -0.00030 3.13906 D113 -3.14062 0.00000 -0.00007 0.00013 0.00006 -3.14056 D114 0.00083 -0.00000 0.00006 -0.00010 -0.00004 0.00079 D115 0.00103 0.00001 -0.00010 0.00026 0.00017 0.00119 D116 -3.14071 0.00000 0.00003 0.00003 0.00007 -3.14064 D117 0.00026 -0.00000 0.00007 -0.00017 -0.00010 0.00016 D118 -3.14075 -0.00000 0.00015 -0.00026 -0.00011 -3.14085 D119 -3.14119 0.00000 -0.00005 0.00005 -0.00000 -3.14119 D120 0.00099 -0.00000 0.00002 -0.00003 -0.00001 0.00099 D121 3.13898 0.00000 0.00004 0.00003 0.00006 3.13904 D122 -0.00191 -0.00000 0.00008 -0.00011 -0.00002 -0.00193 D123 -0.00320 0.00001 -0.00004 0.00011 0.00007 -0.00313 D124 3.13910 0.00000 0.00001 -0.00003 -0.00002 3.13908 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.039710 0.001800 NO RMS Displacement 0.007066 0.001200 NO Predicted change in Energy=-1.198033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934056 8.071379 6.759606 2 9 0 -1.994973 10.798977 2.725721 3 9 0 2.430901 9.285581 -0.053159 4 8 0 1.114850 8.456955 4.493112 5 7 0 1.102154 11.301962 5.057846 6 7 0 2.114274 11.119547 5.948401 7 7 0 2.611888 12.806031 4.528785 8 7 0 -0.480263 7.370941 6.517885 9 7 0 3.720272 4.024276 11.956452 10 6 0 2.991993 12.039977 5.588693 11 6 0 1.420916 12.313989 4.224862 12 6 0 -0.099661 10.480769 5.100456 13 6 0 -0.037334 9.220077 4.179967 14 6 0 -1.338727 8.360715 4.403686 15 6 0 -1.391769 7.127254 3.479135 16 6 0 -1.451363 7.920036 5.844294 17 6 0 -2.150709 7.342397 8.112383 18 6 0 -0.847881 7.039839 7.810729 19 6 0 2.951177 4.534859 11.259508 20 6 0 0.131386 6.403462 8.708947 21 6 0 -0.099078 6.316563 10.092122 22 6 0 0.818612 5.704273 10.930770 23 6 0 2.001211 5.165710 10.399027 24 6 0 2.246806 5.251989 9.020830 25 6 0 1.319978 5.865222 8.190410 26 6 0 0.089610 9.639833 2.710940 27 6 0 1.213578 9.270480 1.964821 28 6 0 1.323142 9.662491 0.641754 29 6 0 0.359490 10.417895 -0.003545 30 6 0 -0.765380 10.794093 0.725662 31 6 0 -0.874102 10.403296 2.049304 32 1 0 3.929298 12.166413 6.109155 33 1 0 0.770213 12.657619 3.436245 34 1 0 0.934361 7.986457 5.328864 35 1 0 -2.196899 8.995961 4.180549 36 1 0 -2.693607 7.167539 9.027215 37 1 0 -0.996285 6.741443 10.524220 38 1 0 0.629108 5.646887 11.995192 39 1 0 3.157865 4.837927 8.607268 40 1 0 1.511542 5.923829 7.127532 41 1 0 1.991740 8.678717 2.424391 42 1 0 0.482622 10.703267 -1.040085 43 1 0 -1.554460 11.384393 0.277720 44 1 0 -0.951400 11.104930 4.833684 45 1 0 -0.217478 10.165090 6.135433 46 1 0 -0.529958 6.479285 3.644925 47 1 0 -2.298684 6.552771 3.677378 48 1 0 -1.404277 7.429616 2.430870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959223 0.000000 3 F 8.756187 5.440671 0.000000 4 O 4.656104 4.275481 4.804913 0.000000 5 N 5.442760 3.909476 5.652763 2.900543 0.000000 6 N 5.952732 5.232050 6.283503 3.194700 1.360423 7 N 7.625679 5.338771 5.781049 4.599658 2.195774 8 N 2.563228 5.331631 7.437698 2.797056 4.482040 9 N 9.363029 12.797148 13.174770 9.063019 10.363880 10 C 7.227645 5.882731 6.303334 4.190705 2.097130 11 C 6.587142 4.026287 5.337864 3.878446 1.348951 12 C 4.073295 3.054969 5.864466 2.437155 1.456205 13 C 4.045372 2.905186 4.900595 1.417019 2.530484 14 C 2.859921 3.031724 5.910071 2.457091 3.877726 15 C 3.745866 3.796450 5.634561 3.013202 5.112745 16 C 1.749022 4.278938 7.191428 2.949479 4.310032 17 C 1.724834 6.402212 9.562593 5.000524 5.965691 18 C 2.553636 6.426838 8.811044 4.106959 5.435687 19 C 8.209266 11.684566 12.280736 8.033620 9.363395 20 C 3.997350 7.722755 9.506255 4.791378 6.186132 21 C 4.714037 8.828948 10.869342 6.115866 7.186174 22 C 6.089689 10.059578 11.664988 7.007744 8.118236 23 C 6.785658 10.323895 11.243049 6.818927 8.184748 24 C 6.316916 9.401604 9.931819 5.661569 7.322407 25 C 5.001112 8.074259 8.993855 4.519864 6.278419 26 C 5.290964 2.385229 3.639695 2.372015 3.048916 27 C 6.452184 3.634567 2.356766 2.657785 3.702180 28 C 7.621252 4.079756 1.360917 4.040997 4.715778 29 C 7.879961 3.624584 2.361216 4.963443 5.191416 30 C 6.965974 2.347798 3.619169 4.815719 4.744832 31 C 5.645192 1.367646 4.073412 3.703562 3.710056 32 H 8.018604 6.958053 6.965522 4.928772 3.137717 33 H 6.767565 3.406707 5.128788 4.345264 2.139529 34 H 4.125394 4.823652 5.735288 0.975924 3.330793 35 H 2.837215 2.325546 6.278909 3.369852 4.119592 36 H 2.452916 7.306453 10.639543 6.060118 6.874383 37 H 4.438018 8.847460 11.406103 6.616203 7.421794 38 H 6.781273 10.924877 12.714139 8.025811 8.962724 39 H 7.140068 9.832520 9.762842 5.847868 7.655592 40 H 4.950826 7.445714 7.981787 3.676175 5.777154 41 H 6.589872 4.525504 2.588320 2.257813 3.822023 42 H 8.912670 4.508761 2.603776 6.005155 6.158491 43 H 7.409061 2.555283 4.516370 5.784862 5.469369 44 H 4.103966 2.371953 6.215402 3.375966 2.075127 45 H 3.486117 3.897106 6.788676 2.718463 2.048195 46 H 4.244489 4.653057 5.506161 2.708503 5.283781 47 H 3.494281 4.362128 6.614691 3.992938 6.002183 48 H 4.635734 3.433431 4.931896 3.413834 5.308320 6 7 8 9 10 6 N 0.000000 7 N 2.259902 0.000000 8 N 4.594342 6.561868 0.000000 9 N 9.434976 11.554997 7.643472 0.000000 10 C 1.321730 1.361882 5.892356 10.263050 0.000000 11 C 2.208625 1.323967 5.771148 11.566497 2.098427 12 C 2.455312 3.617478 3.438749 10.162818 3.496831 13 C 3.371167 4.472037 3.013528 10.079170 4.371861 14 C 4.681935 5.948432 2.487258 10.071864 5.804856 15 C 5.859011 7.027057 3.181859 10.374311 6.913931 16 C 4.791814 6.489493 1.303175 8.904001 6.064871 17 C 6.094240 8.085530 2.309465 7.762423 7.408350 18 C 5.374630 7.482655 1.384274 6.866488 6.684568 19 C 8.500963 10.669115 6.503932 1.156690 9.406732 20 C 5.813253 8.038627 2.472020 5.393229 7.049068 21 C 6.718482 8.967343 3.745956 4.828844 7.911577 22 C 7.471809 9.728115 4.892690 3.506286 8.567527 23 C 7.434314 9.654386 5.107252 2.585269 8.448462 24 C 6.624622 8.796323 4.265161 3.506602 7.642751 25 C 5.767619 7.953072 2.881908 4.830483 6.905951 26 C 4.095116 4.437483 4.468273 11.410332 4.739830 27 C 4.483215 4.585772 5.216104 11.560227 4.895439 28 C 5.559622 5.162530 6.559908 12.866937 5.736698 29 C 6.244777 5.596294 7.246941 13.971926 6.390176 30 C 5.972883 5.469696 6.734174 13.859369 6.270498 31 C 4.964511 4.906433 5.414657 12.647203 5.491147 32 H 2.101448 2.154588 6.527468 10.026414 1.079541 33 H 3.237762 2.146494 6.245731 12.483244 3.154492 34 H 3.404743 5.165512 1.947766 8.208843 4.553283 35 H 5.120658 6.145106 3.324255 10.963358 6.178471 36 H 6.943571 8.954147 3.352164 7.719998 8.239547 37 H 7.055600 9.259772 4.088186 5.628516 8.266816 38 H 8.289717 10.532426 5.848415 3.491369 9.354039 39 H 6.900536 8.967875 4.900781 3.492186 7.810815 40 H 5.361820 7.438343 2.536354 5.639615 6.478196 41 H 4.288509 4.674160 4.957597 10.747643 4.723492 42 H 7.188499 6.322001 8.315916 14.966672 7.212797 43 H 6.759170 6.119728 7.496756 14.777919 7.021856 44 H 3.262080 3.960268 4.123249 11.076733 4.122462 45 H 2.526468 4.190608 2.832418 9.332724 3.756971 46 H 5.816356 7.118996 3.008558 9.652616 6.863211 47 H 6.744419 7.996366 3.470524 10.543442 7.858360 48 H 6.194257 7.031121 4.190577 11.339931 7.110166 11 12 13 14 15 11 C 0.000000 12 C 2.537619 0.000000 13 C 3.420643 1.562219 0.000000 14 C 4.824519 2.552529 1.575492 0.000000 15 C 5.947228 3.942624 2.589510 1.542411 0.000000 16 C 5.493575 2.989607 2.541568 1.510707 2.495201 17 C 7.251624 4.809146 4.843132 3.930740 4.699921 18 C 6.769234 4.443581 4.311943 3.686948 4.366481 19 C 10.599188 9.088200 9.000131 8.946661 9.279865 20 C 7.530221 5.449681 5.336051 4.952508 5.494980 21 C 8.526677 6.500565 6.586940 6.170380 6.786742 22 C 9.435058 7.592806 7.659430 7.369778 7.901742 23 C 9.463347 7.793483 7.698718 7.570162 7.952664 24 C 8.576435 6.943730 6.663105 6.621045 6.889574 25 C 7.571152 5.732928 5.401944 5.256945 5.580538 26 C 3.348947 2.540233 1.533086 2.557671 3.016232 27 C 3.796541 3.608546 2.544444 3.645545 3.697891 28 C 4.458549 4.751207 3.816488 4.788768 4.674280 29 C 4.754075 5.124997 4.369669 5.151661 5.101400 30 C 4.397087 4.436234 3.865204 4.447237 4.628140 31 C 3.694714 3.148855 2.576803 3.151370 3.611765 32 H 3.140751 4.482341 5.304417 6.718933 7.786134 33 H 1.078617 2.874883 3.608594 4.883335 5.938092 34 H 4.492559 2.709791 1.945758 2.482529 3.093639 35 H 4.909161 2.729339 2.171163 1.090774 2.152273 36 H 8.153394 5.755475 5.896144 4.963506 5.698912 37 H 8.750888 6.648588 6.878427 6.340366 7.066717 38 H 10.269140 8.451918 8.619140 8.298687 8.876861 39 H 8.838210 7.399383 7.000966 7.092212 7.227581 40 H 7.019105 5.241251 4.685340 4.634845 4.815418 41 H 4.096673 3.844824 2.737199 3.887254 3.868805 42 H 5.585203 6.172098 5.451527 6.199960 6.060079 43 H 5.029607 5.117789 4.713117 5.119840 5.329048 44 H 2.731368 1.089130 2.194432 2.804575 4.225001 45 H 3.309438 1.088444 2.179300 2.740787 4.202775 46 H 6.179482 4.279673 2.835646 2.183942 1.090903 47 H 6.879447 4.721231 3.532820 2.172027 1.091708 48 H 5.920914 4.258902 2.851951 2.182485 1.091072 16 17 18 19 20 16 C 0.000000 17 C 2.442740 0.000000 18 C 2.237365 1.371094 0.000000 19 C 7.756695 6.619359 5.709802 0.000000 20 C 3.607122 2.538788 1.473341 4.236539 0.000000 21 C 4.737494 3.029999 2.507706 3.720391 1.404934 22 C 5.994551 4.409493 3.780952 2.454268 2.428507 23 C 6.344460 5.215856 4.281235 1.428578 2.807961 24 C 5.557455 4.953103 3.773306 2.453995 2.428614 25 C 4.172152 3.772771 2.494693 3.721564 1.404042 26 C 3.892327 6.282741 5.800578 10.359891 6.815565 27 C 4.896521 7.268318 6.587868 10.575280 7.407710 28 C 6.148207 8.559251 7.936362 11.902932 8.781865 29 C 6.611785 9.034825 8.598364 12.968550 9.595583 30 C 5.910259 8.270247 8.018690 12.804402 9.155035 31 C 4.571844 6.910843 6.671398 11.571481 7.833296 32 H 6.859547 8.015644 7.211002 9.258697 7.375274 33 H 5.760104 7.658305 7.301629 11.486483 8.205118 34 H 2.441671 4.204812 3.198769 7.152175 3.817801 35 H 2.116952 4.265645 4.338717 9.824244 5.713873 36 H 3.498630 1.078069 2.214238 6.616473 2.943755 37 H 4.847462 2.740584 2.733880 4.581715 2.163582 38 H 6.879616 5.067381 4.650973 2.677656 3.408745 39 H 6.195031 5.890522 4.639924 2.677489 3.408932 40 H 3.796097 4.048994 2.697984 4.590753 2.153080 41 H 4.911852 7.162324 6.305712 9.805680 6.937820 42 H 7.673418 10.099383 9.670979 13.979378 10.660924 43 H 6.557373 8.836016 8.724713 13.704617 9.936666 44 H 3.378587 5.132725 5.039691 9.984346 6.188206 45 H 2.578275 3.951368 3.601558 8.245970 4.571053 46 H 2.786032 4.830112 4.215355 8.595403 5.107587 47 H 2.698683 4.507180 4.407567 9.440428 5.589652 48 H 3.448795 5.730999 5.422580 10.261308 6.544119 21 22 23 24 25 21 C 0.000000 22 C 1.385779 0.000000 23 C 2.414511 1.404045 0.000000 24 C 2.790010 2.427380 1.402565 0.000000 25 C 2.415354 2.790492 2.414826 1.387323 0.000000 26 C 8.097011 9.142521 9.098279 7.982568 6.766542 27 C 8.746526 9.657229 9.413040 8.185541 7.096834 28 C 10.125581 11.035665 10.764998 9.513916 8.449938 29 C 10.906589 11.915883 11.768355 10.568249 9.422858 30 C 10.403019 11.513450 11.528517 10.421036 9.185039 31 C 9.054776 10.189531 10.267308 9.212937 7.944890 32 H 8.143254 8.641968 8.433882 7.688816 7.130581 33 H 9.233924 10.223467 10.301670 9.392086 8.309090 34 H 5.152200 6.050051 5.899266 4.778121 3.582845 35 H 6.821050 8.092837 8.424038 7.562550 6.184572 36 H 2.930831 4.254451 5.284932 5.298779 4.301759 37 H 1.082687 2.129520 3.388744 3.872505 3.402867 38 H 2.144854 1.082681 2.159153 3.408772 3.873157 39 H 3.872833 3.409006 2.157705 1.082825 2.146378 40 H 3.396636 3.872077 3.393700 2.139289 1.081592 41 H 8.291284 9.087466 8.714134 7.437777 6.450891 42 H 11.979465 12.977065 12.799372 11.578030 10.455136 43 H 11.141074 12.303768 12.399825 11.335695 10.066494 44 H 7.162827 8.335137 8.658250 7.875128 6.624297 45 H 5.520921 6.630810 6.935028 6.207800 5.007551 46 H 6.463628 7.450022 7.331452 6.173899 4.945783 47 H 6.785499 7.940351 8.098987 7.134843 5.825366 48 H 7.850937 8.953566 8.956235 7.842196 6.560578 26 27 28 29 30 26 C 0.000000 27 C 1.398721 0.000000 28 C 2.409075 1.384262 0.000000 29 C 2.836660 2.433206 1.384078 0.000000 30 C 2.450439 2.788044 2.376865 1.392336 0.000000 31 C 1.396202 2.376725 2.712540 2.395026 1.384402 32 H 5.716177 5.739083 6.553941 7.291498 7.273600 33 H 3.177471 3.719459 4.133485 4.125192 3.630156 34 H 3.209484 3.611573 4.992919 5.888714 5.653442 35 H 2.793285 4.076293 5.035674 5.105258 4.149550 36 H 7.331703 8.340616 9.626787 10.071784 9.262059 37 H 8.403998 9.194718 10.562926 11.233355 10.606084 38 H 10.120871 10.680842 12.062641 12.915297 12.467583 39 H 8.199950 8.218873 9.491682 10.635461 10.629556 40 H 5.944482 6.159743 7.488551 8.507415 8.359891 41 H 2.150338 1.080242 2.143042 3.403506 3.868101 42 H 3.918614 3.408319 2.149017 1.082134 2.164167 43 H 3.415701 3.870010 3.373138 2.162506 1.082476 44 H 2.781412 4.035184 4.982614 5.058579 4.123962 45 H 3.478125 4.499139 5.727706 6.171211 5.473706 46 H 3.353395 3.695055 4.752453 5.441975 5.214891 47 H 4.020933 4.759704 5.657119 5.962740 5.390033 48 H 2.682386 3.234061 3.952909 4.238757 3.825654 31 32 33 34 35 31 C 0.000000 32 H 6.531740 0.000000 33 H 3.115983 4.167200 0.000000 34 H 4.457260 5.201013 5.042689 0.000000 35 H 2.876211 7.162512 4.771319 3.484611 0.000000 36 H 7.903921 8.795834 8.567262 5.245053 5.203847 37 H 9.233001 8.554792 9.400056 5.680597 6.838603 38 H 11.126714 9.383012 11.064622 7.071542 8.959423 39 H 9.499315 7.780898 9.674086 5.060152 8.096826 40 H 7.179508 6.771447 7.714862 2.796923 5.645816 41 H 3.365697 5.430989 4.283414 3.167529 4.552958 42 H 3.387478 8.070440 4.892824 6.938922 6.111443 43 H 2.136340 8.042935 4.123286 6.576797 4.620542 44 H 2.872462 5.155074 2.706959 3.677795 2.534878 45 H 4.145400 4.604535 3.804452 2.593015 3.017704 46 H 4.249977 7.635497 6.317104 2.692851 3.065819 47 H 4.416628 8.730079 6.837064 3.903260 2.496542 48 H 3.044578 8.025837 5.750757 3.765324 2.478519 36 37 38 39 40 36 H 0.000000 37 H 2.302929 0.000000 38 H 4.707622 2.450248 0.000000 39 H 6.312145 4.955304 4.304307 0.000000 40 H 4.779006 4.300602 4.954746 2.465599 0.000000 41 H 8.236105 8.848082 10.131584 7.371532 5.471703 42 H 11.132849 12.313260 13.982378 11.603041 9.519016 43 H 9.779222 11.263184 13.228231 11.594981 9.281059 44 H 6.010328 7.171070 9.141961 8.390550 6.178320 45 H 4.845506 5.620441 7.447661 6.773594 4.686370 46 H 5.841586 6.900065 8.471322 6.396791 4.074899 47 H 5.399506 6.972165 8.864459 7.551055 5.178509 48 H 6.726278 8.132795 9.939267 8.104189 5.729575 41 42 43 44 45 41 H 0.000000 42 H 4.287054 0.000000 43 H 4.950193 2.519969 0.000000 44 H 4.511460 6.059613 4.604192 0.000000 45 H 4.567469 7.229649 6.130825 1.765359 0.000000 46 H 3.561764 6.388792 6.037198 4.794513 4.459308 47 H 4.949481 6.871444 5.954504 4.886141 4.839659 48 H 3.618457 5.130761 4.505427 4.414357 4.755533 46 47 48 46 H 0.000000 47 H 1.770549 0.000000 48 H 1.772426 1.767089 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): 0.2257043 0.0705170 0.0648852 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 3100.6552750543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.009687 0.000136 0.001049 Rot= 1.000000 0.000032 -0.000105 0.000242 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3537 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2796 375. Error on total polarization charges = 0.02052 SCF Done: E(RB3LYP) = -1795.82482241 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000085908 0.000063710 0.000060107 2 9 0.000013255 0.000004043 -0.000014394 3 9 0.000003231 -0.000002073 0.000007081 4 8 0.000034110 -0.000011994 -0.000079461 5 7 -0.000009879 0.000148076 0.000011271 6 7 0.000032767 -0.000020113 0.000029812 7 7 0.000033982 0.000066632 -0.000073989 8 7 -0.000122720 0.000075192 0.000011633 9 7 0.000030105 -0.000069342 0.000049386 10 6 -0.000089522 -0.000087348 0.000052852 11 6 0.000072117 -0.000049269 -0.000017171 12 6 -0.000049486 -0.000100517 -0.000020559 13 6 0.000015579 0.000068329 -0.000072834 14 6 -0.000137240 -0.000031089 -0.000013919 15 6 0.000029231 0.000004283 -0.000000841 16 6 0.000271004 -0.000115845 -0.000053664 17 6 -0.000009041 -0.000022925 -0.000091326 18 6 0.000027545 -0.000012280 0.000079370 19 6 -0.000011625 0.000103851 -0.000059775 20 6 -0.000009366 0.000014265 -0.000015279 21 6 -0.000007958 -0.000006286 -0.000028630 22 6 0.000042867 -0.000024786 0.000019690 23 6 -0.000030746 -0.000031026 0.000020840 24 6 0.000034648 -0.000031732 0.000017660 25 6 -0.000022303 0.000040927 0.000014959 26 6 -0.000061489 0.000004295 0.000031584 27 6 -0.000022175 0.000035320 -0.000008445 28 6 0.000049985 -0.000029566 0.000027283 29 6 -0.000047544 0.000018506 0.000008459 30 6 0.000024918 -0.000001732 -0.000043261 31 6 0.000013935 -0.000029967 0.000097781 32 1 -0.000000582 0.000008292 -0.000012565 33 1 -0.000024565 0.000004154 0.000027675 34 1 -0.000003081 0.000005645 0.000053144 35 1 0.000018600 0.000017205 0.000013911 36 1 0.000011952 0.000008125 -0.000000367 37 1 -0.000002607 -0.000016334 -0.000008136 38 1 0.000007906 -0.000002480 -0.000016517 39 1 -0.000016941 0.000004587 0.000007408 40 1 -0.000005342 0.000003328 0.000000739 41 1 0.000016943 -0.000017748 -0.000013473 42 1 -0.000007055 0.000005993 -0.000005354 43 1 0.000007832 0.000001275 -0.000002985 44 1 -0.000001067 0.000011320 0.000003433 45 1 0.000027046 0.000001526 -0.000001807 46 1 -0.000012103 -0.000006137 -0.000006026 47 1 -0.000017566 -0.000004853 -0.000001482 48 1 -0.000011647 0.000006563 0.000016181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271004 RMS 0.000047587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152741 RMS 0.000025000 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= -9.86D-07 DEPred=-1.20D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 6.6887D-01 8.4910D-02 Trust test= 8.23D-01 RLast= 2.83D-02 DXMaxT set to 3.98D-01 ITU= 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00231 0.00282 0.00640 0.00827 Eigenvalues --- 0.00883 0.01033 0.01255 0.01540 0.01640 Eigenvalues --- 0.01761 0.01804 0.01917 0.02043 0.02055 Eigenvalues --- 0.02114 0.02119 0.02144 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02198 0.02202 Eigenvalues --- 0.02228 0.02237 0.02253 0.02270 0.02284 Eigenvalues --- 0.02324 0.02419 0.02464 0.02498 0.02719 Eigenvalues --- 0.03246 0.04284 0.04509 0.04865 0.05093 Eigenvalues --- 0.05404 0.05455 0.05581 0.05777 0.06053 Eigenvalues --- 0.06861 0.08006 0.08673 0.09717 0.12842 Eigenvalues --- 0.15644 0.15883 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16024 0.16143 0.16556 0.17530 Eigenvalues --- 0.18186 0.19231 0.20917 0.21956 0.22040 Eigenvalues --- 0.22437 0.22917 0.22961 0.23603 0.23771 Eigenvalues --- 0.24244 0.24524 0.24660 0.24971 0.24996 Eigenvalues --- 0.25004 0.25018 0.25395 0.25742 0.26209 Eigenvalues --- 0.26637 0.27365 0.28309 0.28764 0.29521 Eigenvalues --- 0.30480 0.32150 0.33895 0.34591 0.34714 Eigenvalues --- 0.34750 0.34831 0.35061 0.35143 0.35441 Eigenvalues --- 0.35599 0.35646 0.35676 0.35719 0.35753 Eigenvalues --- 0.35779 0.35941 0.36138 0.36240 0.36563 Eigenvalues --- 0.37486 0.37967 0.41048 0.41463 0.42169 Eigenvalues --- 0.42368 0.42841 0.43512 0.45192 0.45786 Eigenvalues --- 0.46371 0.46412 0.46570 0.46811 0.47248 Eigenvalues --- 0.47806 0.48203 0.49163 0.49479 0.50824 Eigenvalues --- 0.51307 0.51613 0.53246 0.54251 0.59179 Eigenvalues --- 0.63768 0.64697 1.30405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.88866673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32079 0.47595 -0.56814 -0.28202 -0.20090 RFO-DIIS coefs: 0.16251 0.04022 -0.00463 0.00874 0.04748 Iteration 1 RMS(Cart)= 0.00557298 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30517 0.00009 0.00004 0.00015 0.00019 3.30536 R2 3.25946 -0.00002 -0.00011 -0.00000 -0.00011 3.25935 R3 2.58448 -0.00002 0.00005 -0.00002 0.00003 2.58451 R4 2.57176 0.00000 -0.00023 0.00001 -0.00021 2.57155 R5 2.67778 0.00002 -0.00002 -0.00004 -0.00006 2.67771 R6 1.84423 0.00004 -0.00022 0.00013 -0.00008 1.84415 R7 2.57083 -0.00000 -0.00008 0.00004 -0.00004 2.57078 R8 2.54915 -0.00001 0.00017 -0.00006 0.00012 2.54926 R9 2.75183 0.00005 0.00001 0.00002 0.00004 2.75186 R10 2.49771 -0.00005 -0.00002 -0.00004 -0.00007 2.49764 R11 2.57358 0.00006 0.00010 0.00005 0.00016 2.57374 R12 2.50193 -0.00000 -0.00013 0.00004 -0.00009 2.50185 R13 2.46264 -0.00007 0.00002 -0.00005 -0.00003 2.46261 R14 2.61590 0.00003 -0.00001 0.00006 0.00005 2.61595 R15 2.18583 0.00008 0.00008 0.00001 0.00009 2.18592 R16 2.04004 -0.00001 -0.00003 0.00001 -0.00002 2.04001 R17 2.03829 -0.00000 -0.00004 0.00002 -0.00002 2.03827 R18 2.95217 -0.00001 0.00011 -0.00008 0.00003 2.95220 R19 2.05816 0.00001 -0.00013 0.00006 -0.00006 2.05809 R20 2.05686 -0.00001 -0.00006 0.00001 -0.00005 2.05681 R21 2.97725 0.00004 0.00020 0.00023 0.00043 2.97768 R22 2.89711 -0.00008 0.00031 -0.00039 -0.00008 2.89703 R23 2.91473 -0.00000 -0.00006 -0.00000 -0.00006 2.91468 R24 2.85482 0.00001 -0.00022 0.00022 -0.00001 2.85482 R25 2.06126 -0.00001 -0.00014 0.00005 -0.00009 2.06118 R26 2.06151 -0.00001 -0.00002 -0.00002 -0.00004 2.06147 R27 2.06303 0.00002 -0.00007 0.00007 -0.00000 2.06303 R28 2.06183 -0.00001 0.00000 -0.00003 -0.00002 2.06180 R29 2.59099 -0.00001 0.00010 -0.00006 0.00004 2.59103 R30 2.03725 -0.00001 -0.00001 -0.00002 -0.00003 2.03722 R31 2.78421 0.00001 0.00009 0.00001 0.00010 2.78431 R32 2.69962 -0.00001 -0.00020 0.00006 -0.00014 2.69948 R33 2.65494 -0.00001 0.00020 -0.00008 0.00012 2.65506 R34 2.65325 -0.00002 0.00023 -0.00012 0.00010 2.65336 R35 2.61874 0.00004 -0.00012 0.00009 -0.00002 2.61872 R36 2.04598 -0.00001 -0.00007 0.00001 -0.00007 2.04591 R37 2.65326 -0.00003 0.00021 -0.00014 0.00008 2.65334 R38 2.04597 -0.00002 0.00000 -0.00004 -0.00004 2.04594 R39 2.65046 -0.00001 0.00007 -0.00007 0.00000 2.65047 R40 2.62166 0.00004 -0.00005 0.00010 0.00004 2.62170 R41 2.04624 -0.00002 0.00003 -0.00005 -0.00003 2.04622 R42 2.04391 -0.00000 -0.00005 0.00001 -0.00005 2.04387 R43 2.64320 0.00001 0.00001 0.00000 0.00001 2.64321 R44 2.63844 -0.00006 -0.00002 -0.00012 -0.00014 2.63830 R45 2.61588 -0.00003 0.00008 -0.00007 0.00001 2.61589 R46 2.04136 0.00002 0.00000 0.00004 0.00004 2.04140 R47 2.61553 0.00003 0.00010 0.00003 0.00013 2.61566 R48 2.63113 -0.00002 -0.00014 0.00002 -0.00011 2.63102 R49 2.04494 0.00001 0.00004 -0.00000 0.00004 2.04498 R50 2.61614 0.00004 -0.00000 0.00006 0.00006 2.61620 R51 2.04558 -0.00000 -0.00002 -0.00000 -0.00002 2.04556 A1 1.55967 -0.00002 -0.00010 0.00004 -0.00006 1.55961 A2 1.87392 -0.00001 0.00042 -0.00028 0.00014 1.87406 A3 1.90606 0.00002 0.00006 -0.00004 0.00002 1.90608 A4 2.11675 -0.00007 0.00009 -0.00010 -0.00001 2.11674 A5 2.26032 0.00005 -0.00016 0.00015 -0.00001 2.26031 A6 1.79519 -0.00003 -0.00007 0.00004 -0.00002 1.79517 A7 1.79330 -0.00006 -0.00002 -0.00004 -0.00006 1.79324 A8 1.96669 0.00004 -0.00024 0.00031 0.00007 1.96676 A9 2.00223 0.00005 0.00006 -0.00001 0.00005 2.00228 A10 2.12578 -0.00001 -0.00009 0.00010 0.00001 2.12579 A11 2.15515 -0.00004 0.00002 -0.00008 -0.00006 2.15509 A12 1.92798 0.00002 -0.00004 0.00005 0.00001 1.92799 A13 2.15069 -0.00003 -0.00022 -0.00010 -0.00032 2.15037 A14 2.20447 0.00001 0.00026 0.00005 0.00030 2.20478 A15 1.98768 0.00002 0.00005 -0.00001 0.00004 1.98772 A16 1.89133 -0.00000 0.00005 -0.00011 -0.00007 1.89127 A17 1.85533 -0.00003 0.00048 -0.00027 0.00021 1.85554 A18 1.92767 -0.00000 -0.00016 0.00004 -0.00012 1.92755 A19 1.90768 0.00000 -0.00011 0.00014 0.00003 1.90771 A20 1.89069 0.00001 -0.00030 0.00021 -0.00009 1.89060 A21 1.91434 0.00001 0.00005 0.00014 0.00018 1.91452 A22 1.92465 0.00001 -0.00065 0.00058 -0.00007 1.92458 A23 1.86699 -0.00003 0.00051 -0.00049 0.00003 1.86701 A24 1.90028 -0.00003 -0.00003 0.00005 0.00001 1.90029 A25 1.92511 0.00000 -0.00010 -0.00013 -0.00023 1.92489 A26 1.93244 0.00003 0.00022 -0.00015 0.00007 1.93251 A27 1.96004 0.00001 -0.00024 0.00014 -0.00011 1.95993 A28 1.93490 -0.00001 -0.00105 0.00086 -0.00018 1.93471 A29 1.87881 -0.00001 0.00086 -0.00064 0.00022 1.87903 A30 1.91322 0.00001 0.00028 0.00000 0.00029 1.91350 A31 1.89236 -0.00000 0.00008 -0.00019 -0.00010 1.89226 A32 1.88210 -0.00000 0.00011 -0.00023 -0.00012 1.88198 A33 1.93557 0.00002 0.00021 0.00007 0.00028 1.93584 A34 1.91829 -0.00000 -0.00023 0.00007 -0.00017 1.91812 A35 1.93337 -0.00002 -0.00004 -0.00012 -0.00016 1.93321 A36 1.89243 -0.00001 0.00000 0.00001 0.00001 1.89244 A37 1.89618 0.00000 0.00009 0.00002 0.00010 1.89629 A38 1.88680 0.00000 -0.00003 -0.00005 -0.00007 1.88673 A39 1.97977 -0.00002 0.00022 -0.00025 -0.00003 1.97974 A40 2.13768 -0.00013 0.00017 -0.00049 -0.00032 2.13737 A41 2.16549 0.00015 -0.00037 0.00072 0.00035 2.16583 A42 1.93078 0.00004 0.00004 0.00011 0.00015 1.93092 A43 2.10062 -0.00001 -0.00018 0.00001 -0.00016 2.10046 A44 2.25160 -0.00003 0.00014 -0.00010 0.00004 2.25164 A45 1.98782 -0.00004 0.00010 -0.00023 -0.00013 1.98769 A46 2.08999 0.00002 -0.00009 0.00012 0.00003 2.09002 A47 2.20526 0.00002 -0.00001 0.00011 0.00009 2.20536 A48 2.11518 0.00002 0.00005 0.00008 0.00012 2.11531 A49 2.09797 0.00001 -0.00004 0.00006 0.00002 2.09799 A50 2.07003 -0.00003 -0.00001 -0.00014 -0.00015 2.06988 A51 2.11123 0.00001 0.00001 0.00007 0.00008 2.11132 A52 2.09969 -0.00001 0.00022 -0.00010 0.00012 2.09981 A53 2.07218 -0.00000 -0.00022 0.00003 -0.00020 2.07198 A54 2.09215 0.00001 -0.00010 0.00008 -0.00003 2.09213 A55 2.09727 0.00000 -0.00010 0.00006 -0.00004 2.09722 A56 2.09374 -0.00001 0.00021 -0.00014 0.00007 2.09381 A57 2.09597 0.00001 -0.00011 0.00006 -0.00005 2.09592 A58 2.09739 0.00000 -0.00009 0.00010 0.00001 2.09740 A59 2.08982 -0.00001 0.00020 -0.00016 0.00004 2.08987 A60 2.09253 0.00000 -0.00016 0.00009 -0.00007 2.09247 A61 2.09335 -0.00000 0.00022 -0.00011 0.00010 2.09346 A62 2.09729 0.00000 -0.00006 0.00002 -0.00003 2.09726 A63 2.11057 0.00002 0.00006 0.00006 0.00012 2.11069 A64 2.08529 -0.00002 0.00004 -0.00008 -0.00005 2.08524 A65 2.08731 -0.00000 -0.00010 0.00003 -0.00007 2.08723 A66 2.10062 -0.00004 0.00011 -0.00011 -0.00001 2.10061 A67 2.14915 0.00003 0.00002 0.00001 0.00003 2.14918 A68 2.03338 0.00001 -0.00013 0.00011 -0.00002 2.03336 A69 2.09286 0.00002 0.00014 -0.00000 0.00014 2.09300 A70 2.09045 0.00001 -0.00003 0.00006 0.00003 2.09047 A71 2.09988 -0.00003 -0.00011 -0.00006 -0.00017 2.09971 A72 2.06467 0.00000 0.00008 -0.00000 0.00007 2.06475 A73 2.07124 0.00002 0.00012 0.00003 0.00015 2.07139 A74 2.14727 -0.00002 -0.00019 -0.00003 -0.00022 2.14705 A75 2.05531 -0.00000 0.00012 -0.00001 0.00011 2.05542 A76 2.10749 0.00001 -0.00011 0.00004 -0.00008 2.10741 A77 2.12039 -0.00001 -0.00000 -0.00002 -0.00003 2.12036 A78 2.08050 0.00001 -0.00005 0.00005 0.00000 2.08050 A79 2.11711 -0.00001 -0.00002 -0.00003 -0.00005 2.11706 A80 2.08557 0.00000 0.00007 -0.00002 0.00005 2.08562 A81 2.08234 0.00002 -0.00000 0.00004 0.00004 2.08237 A82 2.04381 -0.00000 -0.00010 0.00007 -0.00003 2.04378 A83 2.15704 -0.00002 0.00011 -0.00011 -0.00001 2.15703 A84 3.14137 -0.00002 -0.00031 0.00008 -0.00022 3.14114 A85 3.14140 0.00007 0.00079 0.00045 0.00124 3.14264 D1 0.00002 -0.00004 0.00021 -0.00078 -0.00056 -0.00054 D2 3.11864 -0.00003 0.00108 -0.00167 -0.00059 3.11805 D3 0.00567 0.00004 -0.00073 0.00111 0.00038 0.00606 D4 -3.11695 0.00000 -0.00069 0.00003 -0.00066 -3.11761 D5 1.31950 -0.00002 0.00070 -0.00115 -0.00045 1.31904 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-0.00000 -0.00021 0.00018 -0.00003 -0.00199 D25 3.12986 -0.00001 -0.00017 -0.00008 -0.00026 3.12960 D26 -0.00574 0.00003 0.00036 0.00022 0.00058 -0.00515 D27 -3.12394 0.00002 -0.00053 0.00115 0.00062 -3.12331 D28 0.01037 0.00000 -0.00095 0.00067 -0.00028 0.01009 D29 3.13706 -0.00000 -0.00062 0.00024 -0.00038 3.13668 D30 0.95500 -0.00002 0.00241 -0.00116 0.00126 0.95625 D31 3.06244 -0.00002 0.00162 -0.00033 0.00130 3.06374 D32 -1.09702 0.00000 0.00181 -0.00057 0.00125 -1.09577 D33 3.08778 -0.00001 0.00239 -0.00128 0.00111 3.08889 D34 -1.08796 -0.00001 0.00160 -0.00045 0.00115 -1.08681 D35 1.03577 0.00001 0.00179 -0.00069 0.00110 1.03687 D36 -1.11690 -0.00000 0.00185 -0.00090 0.00095 -1.11595 D37 0.99055 -0.00000 0.00106 -0.00008 0.00098 0.99154 D38 3.11428 0.00002 0.00125 -0.00031 0.00094 3.11521 D39 -1.08953 0.00000 -0.00005 -0.00012 -0.00018 -1.08971 D40 1.05728 0.00001 -0.00063 0.00062 -0.00002 1.05726 D41 3.11195 0.00000 -0.00057 0.00044 -0.00013 3.11182 D42 3.09255 -0.00000 0.00031 -0.00068 -0.00037 3.09218 D43 -1.04382 0.00001 -0.00027 0.00006 -0.00021 -1.04403 D44 1.01085 -0.00000 -0.00021 -0.00011 -0.00032 1.01053 D45 0.97328 -0.00001 0.00031 -0.00045 -0.00014 0.97315 D46 3.12010 0.00000 -0.00027 0.00029 0.00002 3.12012 D47 -1.10841 -0.00001 -0.00021 0.00011 -0.00009 -1.10851 D48 -0.01567 0.00000 -0.00056 0.00004 -0.00053 -0.01620 D49 3.13534 0.00001 -0.00086 0.00050 -0.00036 3.13498 D50 2.06535 0.00001 -0.00026 -0.00016 -0.00042 2.06493 D51 -1.06683 0.00001 -0.00055 0.00030 -0.00025 -1.06708 D52 -2.11328 -0.00001 -0.00022 -0.00029 -0.00051 -2.11379 D53 1.03773 0.00000 -0.00052 0.00018 -0.00034 1.03739 D54 1.03351 0.00000 0.00013 0.00040 0.00053 1.03404 D55 3.12582 0.00001 0.00011 0.00050 0.00062 3.12644 D56 -1.07344 -0.00001 -0.00010 0.00042 0.00032 -1.07312 D57 -1.12545 0.00000 0.00144 -0.00080 0.00064 -1.12481 D58 0.96686 0.00001 0.00142 -0.00070 0.00072 0.96758 D59 3.05078 -0.00001 0.00122 -0.00079 0.00043 3.05121 D60 3.10726 0.00000 0.00110 -0.00043 0.00068 3.10794 D61 -1.08361 0.00001 0.00109 -0.00033 0.00076 -1.08285 D62 1.00031 -0.00001 0.00088 -0.00041 0.00047 1.00078 D63 2.31872 0.00000 -0.00159 0.00082 -0.00077 2.31795 D64 -0.84832 0.00001 -0.00062 -0.00019 -0.00080 -0.84912 D65 -1.79083 0.00001 -0.00242 0.00159 -0.00083 -1.79165 D66 1.32532 0.00003 -0.00145 0.00059 -0.00087 1.32446 D67 0.26606 0.00002 -0.00210 0.00124 -0.00086 0.26519 D68 -2.90098 0.00003 -0.00114 0.00024 -0.00090 -2.90188 D69 -0.01012 -0.00003 0.00109 -0.00124 -0.00015 -0.01027 D70 -3.13565 -0.00002 0.00073 -0.00078 -0.00004 -3.13569 D71 3.11040 0.00001 0.00104 -0.00003 0.00101 3.11142 D72 -0.01512 0.00001 0.00069 0.00043 0.00112 -0.01400 D73 2.89849 0.00004 0.00754 0.00204 0.00958 2.90807 D74 -0.24645 0.00004 0.00741 0.00206 0.00946 -0.23699 D75 -0.26002 0.00003 0.00791 0.00155 0.00947 -0.25056 D76 2.87822 0.00003 0.00778 0.00157 0.00935 2.88757 D77 3.12943 0.00000 0.00015 0.00016 0.00032 3.12975 D78 -0.02652 0.00001 0.00084 0.00018 0.00103 -0.02549 D79 -0.00887 0.00000 0.00028 0.00015 0.00043 -0.00844 D80 3.11837 0.00001 0.00097 0.00017 0.00114 3.11951 D81 -3.13137 -0.00000 -0.00016 -0.00006 -0.00023 -3.13160 D82 0.00263 -0.00000 -0.00007 -0.00002 -0.00010 0.00253 D83 0.00696 -0.00000 -0.00029 -0.00005 -0.00034 0.00662 D84 3.14096 -0.00000 -0.00020 -0.00001 -0.00021 3.14075 D85 0.00503 -0.00000 -0.00007 -0.00014 -0.00020 0.00482 D86 3.13873 -0.00000 0.00020 -0.00011 0.00009 3.13882 D87 -3.12243 -0.00001 -0.00075 -0.00015 -0.00091 -3.12334 D88 0.01127 -0.00001 -0.00048 -0.00013 -0.00061 0.01066 D89 3.14033 -0.00000 -0.00000 -0.00006 -0.00006 3.14026 D90 0.00086 -0.00000 -0.00014 0.00002 -0.00012 0.00074 D91 0.00661 -0.00001 -0.00027 -0.00008 -0.00036 0.00625 D92 -3.13286 -0.00000 -0.00041 -0.00000 -0.00041 -3.13327 D93 3.14098 0.00001 -0.00000 0.00016 0.00015 3.14114 D94 0.00191 0.00000 -0.00000 0.00004 0.00004 0.00195 D95 -0.00274 0.00000 0.00013 0.00008 0.00021 -0.00253 D96 3.14138 0.00000 0.00013 -0.00003 0.00009 3.14147 D97 -0.00125 -0.00000 0.00009 -0.00006 0.00002 -0.00122 D98 -3.13524 -0.00000 -0.00000 -0.00010 -0.00011 -3.13534 D99 3.13782 0.00000 0.00009 0.00005 0.00014 3.13796 D100 0.00383 0.00000 -0.00000 0.00001 0.00001 0.00383 D101 -3.13364 0.00001 -0.00022 0.00033 0.00011 -3.13353 D102 0.00964 0.00001 -0.00005 0.00034 0.00029 0.00993 D103 -0.00086 -0.00000 0.00006 -0.00011 -0.00005 -0.00091 D104 -3.14076 0.00000 0.00023 -0.00010 0.00013 -3.14063 D105 -0.00619 -0.00000 0.00036 -0.00050 -0.00014 -0.00633 D106 3.13477 -0.00001 0.00020 -0.00025 -0.00005 3.13472 D107 -3.13870 0.00001 0.00007 -0.00005 0.00003 -3.13867 D108 0.00226 0.00000 -0.00009 0.00020 0.00011 0.00237 D109 3.14092 -0.00000 0.00000 -0.00001 -0.00001 3.14091 D110 -0.00083 -0.00000 -0.00007 -0.00002 -0.00008 -0.00091 D111 -0.00237 -0.00000 -0.00016 -0.00002 -0.00018 -0.00256 D112 3.13906 -0.00000 -0.00023 -0.00003 -0.00026 3.13880 D113 -3.14056 0.00000 0.00002 0.00005 0.00007 -3.14048 D114 0.00079 -0.00000 -0.00007 0.00003 -0.00004 0.00075 D115 0.00119 0.00000 0.00009 0.00006 0.00015 0.00134 D116 -3.14064 0.00000 -0.00000 0.00004 0.00003 -3.14061 D117 0.00016 -0.00000 -0.00011 0.00003 -0.00008 0.00007 D118 -3.14085 -0.00000 -0.00012 -0.00003 -0.00015 -3.14100 D119 -3.14119 0.00000 -0.00002 0.00005 0.00003 -3.14116 D120 0.00099 -0.00000 -0.00002 -0.00001 -0.00003 0.00096 D121 3.13904 -0.00000 -0.00004 0.00008 0.00004 3.13908 D122 -0.00193 -0.00000 0.00012 -0.00017 -0.00005 -0.00198 D123 -0.00313 -0.00000 -0.00004 0.00014 0.00010 -0.00303 D124 3.13908 0.00000 0.00013 -0.00011 0.00002 3.13910 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.034860 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-8.531802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932924 8.075437 6.761820 2 9 0 -1.994575 10.798681 2.725736 3 9 0 2.430784 9.283725 -0.053171 4 8 0 1.115041 8.456638 4.493365 5 7 0 1.103208 11.303121 5.055230 6 7 0 2.117526 11.120090 5.943119 7 7 0 2.611168 12.808218 4.523947 8 7 0 -0.480101 7.371699 6.519310 9 7 0 3.718373 4.019983 11.956500 10 6 0 2.994065 12.041119 5.582198 11 6 0 1.419635 12.316152 4.222478 12 6 0 -0.098295 10.481552 5.099967 13 6 0 -0.036811 9.220220 4.180271 14 6 0 -1.338721 8.361470 4.404927 15 6 0 -1.392682 7.127791 3.480772 16 6 0 -1.450775 7.921654 5.845841 17 6 0 -2.150102 7.345359 8.114232 18 6 0 -0.847707 7.041108 7.812317 19 6 0 2.950102 4.532178 11.259750 20 6 0 0.131036 6.403428 8.710270 21 6 0 -0.104147 6.306642 10.092057 22 6 0 0.813300 5.693497 10.930328 23 6 0 2.000400 5.163764 10.399640 24 6 0 2.250636 5.259558 9.022906 25 6 0 1.324000 5.873675 8.192887 26 6 0 0.089845 9.639289 2.711066 27 6 0 1.213667 9.269569 1.964897 28 6 0 1.323222 9.660988 0.641647 29 6 0 0.359370 10.416187 -0.003741 30 6 0 -0.765277 10.792814 0.725472 31 6 0 -0.873819 10.402589 2.049331 32 1 0 3.932631 12.167267 6.100430 33 1 0 0.766579 12.660301 3.436048 34 1 0 0.934915 7.986995 5.329625 35 1 0 -2.196788 8.996851 4.181996 36 1 0 -2.692806 7.172050 9.029454 37 1 0 -1.005243 6.723813 10.523483 38 1 0 0.619972 5.628440 11.993601 39 1 0 3.165077 4.852282 8.610108 40 1 0 1.519223 5.939713 7.131136 41 1 0 1.991812 8.677767 2.424496 42 1 0 0.482343 10.701149 -1.040438 43 1 0 -1.554301 11.383060 0.277392 44 1 0 -0.950493 11.105244 4.833702 45 1 0 -0.214963 10.166614 6.135273 46 1 0 -0.531479 6.479046 3.646557 47 1 0 -2.300121 6.554217 3.679250 48 1 0 -1.405160 7.430009 2.432478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958480 0.000000 3 F 8.756336 5.440700 0.000000 4 O 4.655880 4.275440 4.804814 0.000000 5 N 5.442495 3.908614 5.651210 2.901431 0.000000 6 N 5.953757 5.231083 6.279001 3.193860 1.360400 7 N 7.625238 5.337103 5.779671 4.601694 2.195797 8 N 2.563279 5.331888 7.438185 2.797503 4.484025 9 N 9.363288 12.798262 13.175623 9.064195 10.368737 10 C 7.228232 5.881289 6.299039 4.191037 2.097064 11 C 6.586099 4.024896 5.338465 3.880980 1.349013 12 C 4.072624 3.055065 5.863946 2.437299 1.456223 13 C 4.045046 2.905176 4.900518 1.416985 2.530548 14 C 2.859763 3.031472 5.910530 2.457199 3.878044 15 C 3.746419 3.795759 5.635219 3.013279 5.112902 16 C 1.749123 4.278791 7.191667 2.949375 4.310709 17 C 1.724773 6.401992 9.562857 5.000677 5.967026 18 C 2.553725 6.427128 8.811568 4.107499 5.438047 19 C 8.209510 11.685387 12.281249 8.034476 9.367644 20 C 3.997490 7.723413 9.506989 4.792309 6.189622 21 C 4.713926 8.832599 10.872651 6.119988 7.196675 22 C 6.089687 10.062921 11.668043 7.011454 8.128266 23 C 6.785961 10.324772 11.243690 6.819895 8.188979 24 C 6.317513 9.399895 9.929831 5.659296 7.320088 25 C 5.001711 8.072073 8.991712 4.516838 6.274753 26 C 5.290688 2.385207 3.639701 2.371978 3.048007 27 C 6.452181 3.634540 2.356729 2.657768 3.701040 28 C 7.621370 4.079896 1.360805 4.040982 4.714311 29 C 7.879793 3.624556 2.361285 4.963349 5.189715 30 C 6.965653 2.347821 3.619177 4.815634 4.743253 31 C 5.644741 1.367664 4.073423 3.703456 3.708776 32 H 8.019748 6.956533 6.959680 4.928513 3.137647 33 H 6.765209 3.405018 5.132786 4.348577 2.139394 34 H 4.125431 4.823663 5.735296 0.975880 3.331712 35 H 2.836617 2.325547 6.279598 3.370014 4.119635 36 H 2.452739 7.305945 10.639756 6.060195 6.875313 37 H 4.437674 8.853710 11.411618 6.622734 7.437567 38 H 6.781032 10.929801 12.718682 8.031024 8.976442 39 H 7.140765 9.828911 9.758549 5.843082 7.648646 40 H 4.951700 7.440692 7.976693 3.668258 5.766160 41 H 6.590008 4.525517 2.588188 2.257840 3.821369 42 H 8.912555 4.508736 2.603883 6.005090 6.156705 43 H 7.408697 2.555334 4.516346 5.784787 5.467768 44 H 4.102121 2.372258 6.215504 3.376000 2.075071 45 H 3.486100 3.897623 6.787953 2.718233 2.048345 46 H 4.245029 4.652720 5.507196 2.709055 5.284720 47 H 3.495252 4.360965 6.615333 3.993158 6.002337 48 H 4.636146 3.432399 4.932462 3.413595 5.307706 6 7 8 9 10 6 N 0.000000 7 N 2.259980 0.000000 8 N 4.596749 6.564538 0.000000 9 N 9.441132 11.562950 7.643574 0.000000 10 C 1.321695 1.361964 5.895039 10.271074 0.000000 11 C 2.208670 1.323920 5.773392 11.572627 2.098407 12 C 2.455300 3.617508 3.439694 10.165179 3.496782 13 C 3.370209 4.472543 3.014074 10.080357 4.371394 14 C 4.682057 5.948896 2.487466 10.072187 5.805068 15 C 5.858597 7.027537 3.181981 10.373973 6.913778 16 C 4.792935 6.490400 1.303157 8.904116 6.065979 17 C 6.097128 8.087192 2.309409 7.762741 7.411060 18 C 5.378160 7.485770 1.384302 6.866624 6.688255 19 C 8.506488 10.676083 6.503918 1.156739 9.413858 20 C 5.818090 8.043488 2.472113 5.393311 7.054454 21 C 6.731924 8.980383 3.747027 4.828728 7.926031 22 C 7.484729 9.741319 4.893498 3.506156 8.581989 23 C 7.439900 9.660977 5.107331 2.585242 8.455360 24 C 6.621830 8.795049 4.264511 3.506676 7.640728 25 C 5.763333 7.950209 2.880924 4.830525 6.902331 26 C 4.092729 4.436859 4.468728 11.411435 4.737793 27 C 4.479691 4.585170 5.216650 11.561307 4.892461 28 C 5.555673 5.161019 6.560469 12.867929 5.732869 29 C 6.241133 5.593958 7.247332 13.972891 6.386293 30 C 5.970050 5.467234 6.734531 13.860387 6.267273 31 C 4.962311 4.904683 5.414981 12.648236 5.488757 32 H 2.101412 2.154618 6.530325 10.035820 1.079529 33 H 3.237701 2.146605 6.247401 12.488645 3.154527 34 H 3.404589 5.167507 1.948387 8.209768 4.554098 35 H 5.120840 6.144908 3.324330 10.963634 6.178437 36 H 6.946350 8.955341 3.352125 7.720514 8.242081 37 H 7.075215 9.278623 4.090101 5.628213 8.287611 38 H 8.307179 10.550346 5.849528 3.491218 9.373625 39 H 6.891706 8.961052 4.899615 3.492448 7.802362 40 H 5.348426 7.427392 2.534209 5.639659 6.465410 41 H 4.285026 4.674604 4.958192 10.748723 4.720988 42 H 7.184664 6.319337 8.316329 14.967640 7.208577 43 H 6.756621 6.116816 7.497098 14.778957 7.018664 44 H 3.262479 3.959987 4.123336 11.078514 4.122578 45 H 2.527162 4.190640 2.833608 9.334821 3.757329 46 H 5.816417 7.120707 3.008684 9.652118 6.863878 47 H 6.744471 7.996674 3.470833 10.543124 7.858479 48 H 6.192787 7.030667 4.190624 11.339571 7.108886 11 12 13 14 15 11 C 0.000000 12 C 2.537687 0.000000 13 C 3.421668 1.562236 0.000000 14 C 4.825073 2.552741 1.575720 0.000000 15 C 5.947970 3.942708 2.589583 1.542380 0.000000 16 C 5.494195 2.989751 2.541593 1.510704 2.495424 17 C 7.252417 4.809513 4.843258 3.930618 4.699996 18 C 6.771549 4.444673 4.312522 3.687107 4.366554 19 C 10.604517 9.090143 9.001023 8.946847 9.279519 20 C 7.533995 5.451420 5.336983 4.952786 5.494913 21 C 8.537452 6.507755 6.591107 6.171704 6.785550 22 C 9.445764 7.599315 7.663141 7.370897 7.900597 23 C 9.468436 7.795507 7.699715 7.570445 7.952430 24 C 8.574975 6.940904 6.661109 6.620503 6.890523 25 C 7.568277 5.729015 5.399283 5.256220 5.581863 26 C 3.349374 2.540011 1.533044 2.557888 3.016282 27 C 3.797468 3.608159 2.544408 3.645967 3.698398 28 C 4.458872 4.750859 3.816520 4.789256 4.674811 29 C 4.753416 5.124605 4.369583 5.151867 5.101477 30 C 4.395845 4.435984 3.865145 4.447320 4.627927 31 C 3.693809 3.148659 2.576719 3.151370 3.611446 32 H 3.140703 4.482290 5.303637 6.719075 7.785749 33 H 1.078606 2.874644 3.610188 4.883745 5.939114 34 H 4.494700 2.709812 1.945793 2.482885 3.094220 35 H 4.908963 2.729594 2.171497 1.090728 2.152135 36 H 8.153587 5.755446 5.896091 4.963317 5.699136 37 H 8.766810 6.660156 6.885219 6.342700 7.064919 38 H 10.283740 8.461134 8.624406 8.300235 8.875082 39 H 8.832170 7.393198 6.996744 7.090991 7.229191 40 H 7.009222 5.231665 4.678737 4.633030 4.818286 41 H 4.098533 3.844520 2.737208 3.887751 3.869489 42 H 5.584356 6.171705 5.451465 6.200191 6.060194 43 H 5.027789 5.117608 4.713080 5.119867 5.328704 44 H 2.730825 1.089096 2.194335 2.804080 4.224463 45 H 3.309262 1.088419 2.179320 2.741437 4.203313 46 H 6.181451 4.280199 2.836121 2.184098 1.090883 47 H 6.879794 4.721274 3.532869 2.171879 1.091707 48 H 5.920977 4.258558 2.851669 2.182336 1.091060 16 17 18 19 20 16 C 0.000000 17 C 2.442697 0.000000 18 C 2.237428 1.371114 0.000000 19 C 7.756719 6.619694 5.709892 0.000000 20 C 3.607228 2.538914 1.473395 4.236574 0.000000 21 C 4.738357 3.029300 2.507894 3.720305 1.404996 22 C 5.995225 4.409171 3.781135 2.454202 2.428609 23 C 6.344577 5.216236 4.281398 1.428504 2.808071 24 C 5.557062 4.954063 3.773482 2.453937 2.428762 25 C 4.171598 3.773781 2.494803 3.721488 1.404097 26 C 3.892377 6.282808 5.801062 10.360678 6.816373 27 C 4.896719 7.268552 6.588446 10.576028 7.408570 28 C 6.148494 8.559535 7.936953 11.903594 8.782693 29 C 6.611878 9.034873 8.598777 12.969183 9.596269 30 C 5.910299 8.270215 8.019069 12.805101 9.155713 31 C 4.571805 6.910757 6.671750 11.572204 7.833973 32 H 6.860839 8.019092 7.215240 9.267067 7.381411 33 H 5.760081 7.657743 7.302943 11.491060 8.207910 34 H 2.441775 4.205123 3.199407 7.152840 3.818726 35 H 2.116829 4.265219 4.338686 9.824378 5.714008 36 H 3.498562 1.078052 2.214263 6.617065 2.943933 37 H 4.849088 2.738889 2.734211 4.581496 2.163681 38 H 6.880536 5.066619 4.651112 2.677655 3.408801 39 H 6.194216 5.891728 4.640028 2.677552 3.409031 40 H 3.794861 4.050464 2.698043 4.590645 2.153081 41 H 4.912099 7.162671 6.306357 9.806423 6.938736 42 H 7.673550 10.099459 9.671412 13.980009 10.661619 43 H 6.557414 8.835954 8.725075 13.705343 9.937331 44 H 3.377862 5.132024 5.039833 9.985686 6.189068 45 H 2.578924 3.952280 3.603003 8.247713 4.572952 46 H 2.786230 4.830172 4.215386 8.594906 5.107430 47 H 2.699145 4.507490 4.407813 9.440204 5.589671 48 H 3.448890 5.731006 5.422607 10.260919 6.544039 21 22 23 24 25 21 C 0.000000 22 C 1.385768 0.000000 23 C 2.414518 1.404085 0.000000 24 C 2.790066 2.427447 1.402566 0.000000 25 C 2.415349 2.790495 2.414798 1.387344 0.000000 26 C 8.100815 9.145979 9.099160 7.980625 6.764122 27 C 8.750217 9.660618 9.413898 8.183580 7.094514 28 C 10.129130 11.038930 10.765781 9.512002 8.447779 29 C 10.910012 11.919049 11.769081 10.566365 9.420703 30 C 10.406524 11.516684 11.529297 10.419215 9.182880 31 C 9.058400 10.192841 10.268110 9.211065 7.942591 32 H 8.159387 8.658397 8.441906 7.686769 7.126895 33 H 9.242813 10.232437 10.305920 9.390761 8.306415 34 H 5.155967 6.053329 5.900080 4.776019 3.579913 35 H 6.822404 8.093996 8.424254 7.561835 6.183643 36 H 2.929029 4.253494 5.285528 5.300498 4.303528 37 H 1.082651 2.129359 3.388654 3.872533 3.402908 38 H 2.144802 1.082663 2.159217 3.408837 3.873141 39 H 3.872875 3.409094 2.157758 1.082811 2.146365 40 H 3.396618 3.872054 3.393633 2.139244 1.081567 41 H 8.294984 9.090871 8.714999 7.435735 6.448507 42 H 11.982825 12.980190 12.800098 11.576211 10.453094 43 H 11.144534 12.306978 12.400624 11.333969 10.064443 44 H 7.168904 8.340672 8.659597 7.872020 6.620178 45 H 5.528816 6.637669 6.936942 6.204579 5.003150 46 H 6.461951 7.448412 7.331065 6.175147 4.947565 47 H 6.782896 7.938032 8.098857 7.137239 5.828405 48 H 7.850079 8.952681 8.955969 7.842795 6.561464 26 27 28 29 30 26 C 0.000000 27 C 1.398727 0.000000 28 C 2.409187 1.384270 0.000000 29 C 2.836616 2.433125 1.384147 0.000000 30 C 2.450395 2.787951 2.376949 1.392276 0.000000 31 C 1.396127 2.376650 2.712663 2.395005 1.384435 32 H 5.713621 5.735159 6.548951 7.286658 7.269775 33 H 3.179635 3.723068 4.136956 4.127229 3.630608 34 H 3.209528 3.611661 4.993013 5.888720 5.653450 35 H 2.793753 4.076899 5.036429 5.105767 4.149971 36 H 7.331606 8.340748 9.626973 10.071684 9.261825 37 H 8.410296 9.200751 10.568795 11.239139 10.612038 38 H 10.125878 10.685747 12.067430 12.920010 12.472385 39 H 8.195803 8.214576 9.487490 10.631436 10.625681 40 H 5.938603 6.153969 7.483300 8.502386 8.354883 41 H 2.150378 1.080264 2.142963 3.403426 3.868029 42 H 3.918594 3.408269 2.149051 1.082158 2.164116 43 H 3.415659 3.869906 3.373182 2.162410 1.082463 44 H 2.781531 4.035262 4.982870 5.058795 4.124254 45 H 3.477956 4.498635 5.727269 6.170871 5.473657 46 H 3.353852 3.696016 4.753331 5.442368 5.214977 47 H 4.020819 4.760131 5.657532 5.962561 5.389457 48 H 2.682083 3.234327 3.953279 4.238631 3.825151 31 32 33 34 35 31 C 0.000000 32 H 6.528970 0.000000 33 H 3.116273 4.167241 0.000000 34 H 4.457234 5.201453 5.045171 0.000000 35 H 2.876560 7.162521 4.770623 3.484886 0.000000 36 H 7.903620 8.799306 8.565887 5.245305 5.203248 37 H 9.239150 8.577714 9.413446 5.686475 6.841122 38 H 11.131595 9.405288 11.077015 7.076055 8.961111 39 H 9.495387 7.771527 9.668963 5.055850 8.095384 40 H 7.174166 6.757908 7.706260 2.788947 5.643782 41 H 3.365651 5.427326 4.287774 3.167645 4.553569 42 H 3.387475 8.065109 4.894690 6.938959 6.111971 43 H 2.136387 8.039227 4.122492 6.576817 4.620900 44 H 2.872686 5.155327 2.705545 3.677524 2.534422 45 H 4.145443 4.605037 3.803645 2.592687 3.018488 46 H 4.250002 7.635812 6.319587 2.693871 3.065827 47 H 4.415986 8.730156 6.837254 3.904106 2.495975 48 H 3.043905 8.024182 5.751483 3.765587 2.478403 36 37 38 39 40 36 H 0.000000 37 H 2.298022 0.000000 38 H 4.705677 2.449982 0.000000 39 H 6.314426 4.955320 4.304418 0.000000 40 H 4.781574 4.300669 4.954706 2.465502 0.000000 41 H 8.236401 8.854030 10.136474 7.366999 5.465596 42 H 11.132782 12.318944 13.987047 11.599110 9.514254 43 H 9.778926 11.269092 13.233015 11.591280 9.276336 44 H 6.009160 7.181472 9.150185 8.384432 6.169313 45 H 4.845967 5.633276 7.457355 6.766950 4.676092 46 H 5.841847 6.897570 8.468915 6.399041 4.079038 47 H 5.400055 6.967710 8.860724 7.555020 5.184643 48 H 6.726416 8.131605 9.937901 8.105237 5.731526 41 42 43 44 45 41 H 0.000000 42 H 4.286997 0.000000 43 H 4.950110 2.519841 0.000000 44 H 4.511550 6.059855 4.604534 0.000000 45 H 4.566880 7.229301 6.130934 1.765253 0.000000 46 H 3.562977 6.389202 6.037118 4.794434 4.460051 47 H 4.950208 6.871288 5.953706 4.885294 4.840386 48 H 3.618893 5.130709 4.504804 4.413610 4.755657 46 47 48 46 H 0.000000 47 H 1.770540 0.000000 48 H 1.772466 1.767033 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): 0.2257600 0.0704941 0.0648648 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 3100.5838333709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.34D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.007569 -0.000795 0.001909 Rot= 1.000000 0.000057 -0.000094 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3109 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3602 1041. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482354 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000064429 0.000018481 0.000036243 2 9 0.000021558 0.000004526 -0.000014866 3 9 0.000040899 -0.000013209 -0.000025723 4 8 0.000043437 0.000004102 -0.000086335 5 7 -0.000030004 0.000143749 0.000013646 6 7 0.000036216 -0.000012251 0.000024903 7 7 0.000050068 0.000040296 -0.000031172 8 7 -0.000122977 0.000076063 -0.000013045 9 7 -0.000009403 0.000014876 -0.000011604 10 6 -0.000062552 -0.000047201 0.000019167 11 6 0.000013344 -0.000106848 0.000014403 12 6 -0.000031160 -0.000117990 -0.000035566 13 6 -0.000070385 0.000064937 -0.000073039 14 6 0.000001713 0.000002277 0.000010211 15 6 -0.000011388 0.000004260 0.000016428 16 6 0.000230612 -0.000103778 -0.000029995 17 6 -0.000007100 0.000012186 -0.000062996 18 6 0.000028084 -0.000044179 0.000079879 19 6 0.000029742 -0.000039967 0.000029725 20 6 0.000012642 0.000006806 -0.000022730 21 6 0.000008559 -0.000022263 -0.000050216 22 6 0.000045768 -0.000010838 -0.000037358 23 6 -0.000019304 0.000012199 0.000010690 24 6 -0.000015609 0.000002328 0.000031108 25 6 -0.000046157 0.000042626 0.000027519 26 6 -0.000028989 -0.000021227 0.000030470 27 6 0.000023267 0.000001461 -0.000018686 28 6 -0.000071529 0.000009784 0.000079267 29 6 0.000033372 0.000003488 -0.000034774 30 6 0.000011781 -0.000003202 -0.000008383 31 6 -0.000027871 -0.000005036 0.000060032 32 1 0.000005235 0.000011937 -0.000007551 33 1 -0.000007265 0.000022271 0.000005766 34 1 -0.000025733 -0.000007907 0.000054344 35 1 0.000016803 0.000050339 0.000000972 36 1 0.000004254 0.000010576 0.000000080 37 1 -0.000006430 -0.000005239 0.000001194 38 1 0.000015429 -0.000005776 -0.000005581 39 1 -0.000007292 0.000000887 0.000011579 40 1 -0.000001945 0.000000692 -0.000003935 41 1 0.000006206 -0.000004729 -0.000007775 42 1 -0.000011177 0.000003126 0.000006272 43 1 -0.000003009 0.000002399 -0.000002017 44 1 -0.000011964 0.000030805 -0.000006851 45 1 0.000033718 -0.000008456 0.000021508 46 1 0.000002685 0.000001837 0.000000735 47 1 -0.000016543 -0.000018753 -0.000002411 48 1 -0.000005174 -0.000000468 0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230612 RMS 0.000041436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110918 RMS 0.000021695 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= -1.13D-06 DEPred=-8.53D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 6.6887D-01 6.1569D-02 Trust test= 1.32D+00 RLast= 2.05D-02 DXMaxT set to 3.98D-01 ITU= 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00074 0.00231 0.00291 0.00558 0.00727 Eigenvalues --- 0.00834 0.00998 0.01257 0.01527 0.01593 Eigenvalues --- 0.01761 0.01841 0.01994 0.02039 0.02055 Eigenvalues --- 0.02113 0.02119 0.02141 0.02154 0.02158 Eigenvalues --- 0.02162 0.02185 0.02188 0.02193 0.02203 Eigenvalues --- 0.02228 0.02236 0.02258 0.02272 0.02284 Eigenvalues --- 0.02325 0.02420 0.02469 0.02502 0.02736 Eigenvalues --- 0.03661 0.04309 0.04441 0.04874 0.05135 Eigenvalues --- 0.05407 0.05471 0.05587 0.05811 0.06097 Eigenvalues --- 0.06904 0.08076 0.08630 0.09731 0.12826 Eigenvalues --- 0.15712 0.15867 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16020 0.16069 0.16138 0.16724 0.18031 Eigenvalues --- 0.18174 0.19314 0.20615 0.22019 0.22060 Eigenvalues --- 0.22387 0.22848 0.22939 0.23598 0.23699 Eigenvalues --- 0.24227 0.24491 0.24674 0.24971 0.24997 Eigenvalues --- 0.25016 0.25037 0.25389 0.25721 0.26680 Eigenvalues --- 0.26766 0.27906 0.28392 0.28846 0.29457 Eigenvalues --- 0.30521 0.32084 0.33418 0.34583 0.34705 Eigenvalues --- 0.34757 0.34858 0.35049 0.35286 0.35509 Eigenvalues --- 0.35611 0.35646 0.35670 0.35694 0.35762 Eigenvalues --- 0.35857 0.35939 0.36151 0.36254 0.36584 Eigenvalues --- 0.37160 0.37582 0.41244 0.41467 0.42172 Eigenvalues --- 0.42602 0.42809 0.43620 0.45191 0.46017 Eigenvalues --- 0.46340 0.46407 0.46696 0.46966 0.47273 Eigenvalues --- 0.47874 0.48236 0.49053 0.49718 0.51004 Eigenvalues --- 0.51362 0.53098 0.53625 0.54611 0.59478 Eigenvalues --- 0.63395 0.66569 1.31517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.20286173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11230 -0.53948 -0.18712 -0.62847 -0.21392 RFO-DIIS coefs: 0.07282 0.30461 0.16856 -0.06662 -0.02268 Iteration 1 RMS(Cart)= 0.00869642 RMS(Int)= 0.00003498 Iteration 2 RMS(Cart)= 0.00005779 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30536 0.00006 0.00045 -0.00001 0.00044 3.30580 R2 3.25935 -0.00002 -0.00017 -0.00003 -0.00020 3.25915 R3 2.58451 -0.00002 0.00004 -0.00004 -0.00000 2.58451 R4 2.57155 0.00005 -0.00033 0.00012 -0.00021 2.57134 R5 2.67771 0.00001 0.00018 -0.00027 -0.00009 2.67762 R6 1.84415 0.00006 -0.00010 0.00005 -0.00004 1.84410 R7 2.57078 0.00002 -0.00030 0.00030 -0.00000 2.57078 R8 2.54926 -0.00004 0.00033 -0.00025 0.00008 2.54934 R9 2.75186 0.00003 0.00010 0.00002 0.00012 2.75198 R10 2.49764 -0.00003 -0.00017 0.00005 -0.00012 2.49752 R11 2.57374 0.00001 0.00035 -0.00013 0.00021 2.57395 R12 2.50185 0.00002 -0.00039 0.00032 -0.00007 2.50177 R13 2.46261 -0.00009 -0.00012 -0.00006 -0.00018 2.46243 R14 2.61595 0.00003 0.00002 0.00011 0.00012 2.61608 R15 2.18592 -0.00002 0.00020 -0.00011 0.00010 2.18601 R16 2.04001 0.00000 -0.00013 0.00011 -0.00002 2.04000 R17 2.03827 0.00001 -0.00008 0.00006 -0.00001 2.03826 R18 2.95220 -0.00002 -0.00006 0.00009 0.00003 2.95223 R19 2.05809 0.00003 -0.00010 0.00008 -0.00003 2.05806 R20 2.05681 0.00002 -0.00009 0.00005 -0.00004 2.05678 R21 2.97768 -0.00005 0.00072 -0.00037 0.00035 2.97803 R22 2.89703 -0.00007 -0.00017 -0.00004 -0.00021 2.89682 R23 2.91468 0.00000 -0.00005 -0.00003 -0.00009 2.91459 R24 2.85482 -0.00000 -0.00031 0.00031 0.00000 2.85482 R25 2.06118 0.00002 -0.00015 0.00006 -0.00008 2.06109 R26 2.06147 0.00000 -0.00006 0.00002 -0.00004 2.06143 R27 2.06303 0.00002 0.00000 0.00003 0.00004 2.06306 R28 2.06180 -0.00001 -0.00010 0.00008 -0.00002 2.06178 R29 2.59103 0.00000 0.00008 -0.00002 0.00006 2.59109 R30 2.03722 -0.00000 -0.00007 0.00003 -0.00004 2.03718 R31 2.78431 -0.00001 0.00022 -0.00012 0.00010 2.78441 R32 2.69948 0.00004 -0.00026 0.00014 -0.00012 2.69936 R33 2.65506 -0.00003 0.00018 -0.00007 0.00011 2.65517 R34 2.65336 -0.00006 0.00016 -0.00009 0.00007 2.65343 R35 2.61872 0.00003 0.00007 -0.00008 -0.00002 2.61870 R36 2.04591 0.00000 -0.00012 0.00005 -0.00007 2.04584 R37 2.65334 -0.00006 0.00009 -0.00007 0.00002 2.65336 R38 2.04594 -0.00001 -0.00009 0.00004 -0.00005 2.04589 R39 2.65047 -0.00003 0.00002 -0.00006 -0.00004 2.65043 R40 2.62170 0.00003 0.00013 -0.00006 0.00006 2.62177 R41 2.04622 -0.00001 -0.00008 0.00003 -0.00004 2.04617 R42 2.04387 0.00000 -0.00008 0.00002 -0.00006 2.04381 R43 2.64321 0.00001 0.00003 0.00002 0.00004 2.64325 R44 2.63830 -0.00001 -0.00031 0.00014 -0.00017 2.63812 R45 2.61589 -0.00004 -0.00001 -0.00003 -0.00004 2.61585 R46 2.04140 0.00000 0.00009 -0.00004 0.00005 2.04145 R47 2.61566 -0.00001 0.00025 -0.00010 0.00016 2.61581 R48 2.63102 0.00001 -0.00021 0.00007 -0.00014 2.63088 R49 2.04498 -0.00001 0.00009 -0.00005 0.00004 2.04502 R50 2.61620 0.00003 0.00014 -0.00002 0.00012 2.61632 R51 2.04556 0.00000 -0.00005 0.00003 -0.00002 2.04554 A1 1.55961 -0.00001 -0.00038 0.00028 -0.00009 1.55952 A2 1.87406 -0.00004 0.00108 -0.00127 -0.00019 1.87387 A3 1.90608 0.00001 0.00055 -0.00055 0.00000 1.90609 A4 2.11674 -0.00004 -0.00067 0.00051 -0.00016 2.11658 A5 2.26031 0.00004 0.00012 0.00004 0.00016 2.26047 A6 1.79517 -0.00002 -0.00101 0.00099 -0.00003 1.79514 A7 1.79324 -0.00003 -0.00085 0.00074 -0.00011 1.79313 A8 1.96676 0.00004 -0.00000 0.00020 0.00020 1.96696 A9 2.00228 0.00003 0.00117 -0.00109 0.00008 2.00237 A10 2.12579 0.00000 -0.00055 0.00063 0.00008 2.12587 A11 2.15509 -0.00003 -0.00062 0.00046 -0.00016 2.15493 A12 1.92799 0.00001 0.00014 -0.00009 0.00005 1.92804 A13 2.15037 0.00000 -0.00050 0.00012 -0.00038 2.15000 A14 2.20478 -0.00002 0.00035 -0.00004 0.00032 2.20509 A15 1.98772 0.00003 0.00009 0.00004 0.00013 1.98785 A16 1.89127 -0.00001 0.00014 -0.00014 0.00001 1.89128 A17 1.85554 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0.00007 2.06482 A73 2.07139 -0.00001 0.00033 -0.00017 0.00015 2.07155 A74 2.14705 0.00002 -0.00044 0.00021 -0.00022 2.14682 A75 2.05542 -0.00002 0.00019 -0.00011 0.00008 2.05550 A76 2.10741 0.00002 -0.00012 0.00010 -0.00002 2.10738 A77 2.12036 -0.00000 -0.00007 0.00001 -0.00006 2.12030 A78 2.08050 0.00001 0.00003 0.00002 0.00004 2.08055 A79 2.11706 -0.00001 -0.00012 0.00003 -0.00009 2.11697 A80 2.08562 -0.00000 0.00009 -0.00005 0.00005 2.08567 A81 2.08237 0.00002 0.00009 0.00002 0.00011 2.08248 A82 2.04378 0.00000 -0.00004 -0.00002 -0.00007 2.04372 A83 2.15703 -0.00002 -0.00005 0.00000 -0.00004 2.15699 A84 3.14114 -0.00000 -0.00054 0.00036 -0.00018 3.14096 A85 3.14264 -0.00002 0.00102 -0.00088 0.00014 3.14278 D1 -0.00054 -0.00002 -0.00049 0.00048 -0.00001 -0.00055 D2 3.11805 -0.00001 0.00013 -0.00054 -0.00041 3.11764 D3 0.00606 0.00001 -0.00022 -0.00002 -0.00024 0.00581 D4 -3.11761 -0.00000 -0.00119 -0.00028 -0.00147 -3.11908 D5 1.31904 -0.00003 -0.00160 0.00005 -0.00155 1.31749 D6 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D115 0.00134 -0.00000 0.00054 -0.00048 0.00007 0.00141 D116 -3.14061 -0.00000 0.00006 -0.00004 0.00002 -3.14059 D117 0.00007 0.00000 -0.00039 0.00037 -0.00002 0.00005 D118 -3.14100 -0.00000 -0.00057 0.00043 -0.00014 -3.14114 D119 -3.14116 0.00000 0.00010 -0.00007 0.00003 -3.14113 D120 0.00096 -0.00000 -0.00008 -0.00001 -0.00009 0.00086 D121 3.13908 -0.00001 -0.00005 -0.00012 -0.00018 3.13890 D122 -0.00198 -0.00000 -0.00016 0.00014 -0.00003 -0.00201 D123 -0.00303 -0.00001 0.00012 -0.00018 -0.00006 -0.00309 D124 3.13910 0.00000 0.00001 0.00008 0.00009 3.13919 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.055406 0.001800 NO RMS Displacement 0.008700 0.001200 NO Predicted change in Energy=-1.039848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.933662 8.076308 6.762443 2 9 0 -1.994122 10.800910 2.726025 3 9 0 2.428130 9.280498 -0.054902 4 8 0 1.113436 8.454512 4.491606 5 7 0 1.105911 11.300730 5.054724 6 7 0 2.120708 11.114238 5.941341 7 7 0 2.616636 12.803273 4.523884 8 7 0 -0.480622 7.373096 6.520114 9 7 0 3.720503 4.024760 11.957474 10 6 0 2.998802 12.033867 5.580871 11 6 0 1.423818 12.314129 4.222915 12 6 0 -0.096971 10.481056 5.099197 13 6 0 -0.037566 9.219659 4.179427 14 6 0 -1.340346 8.362219 4.405353 15 6 0 -1.396534 7.128761 3.481112 16 6 0 -1.451224 7.922722 5.846456 17 6 0 -2.150682 7.346594 8.114825 18 6 0 -0.848234 7.042226 7.813119 19 6 0 2.951824 4.536221 11.260552 20 6 0 0.130694 6.404796 8.711132 21 6 0 -0.111612 6.293160 10.090627 22 6 0 0.806524 5.680956 10.928813 23 6 0 2.001479 5.166735 10.400472 24 6 0 2.258719 5.276929 9.026129 25 6 0 1.331348 5.890138 8.196204 26 6 0 0.088658 9.638593 2.710262 27 6 0 1.211689 9.267573 1.963506 28 6 0 1.321381 9.659030 0.640299 29 6 0 0.358101 10.415615 -0.004494 30 6 0 -0.765684 10.793547 0.725230 31 6 0 -0.874223 10.403237 2.049130 32 1 0 3.938141 12.157380 6.098315 33 1 0 0.770341 12.660711 3.437915 34 1 0 0.933642 7.986211 5.328663 35 1 0 -2.197991 8.998448 4.183428 36 1 0 -2.693171 7.174584 9.030394 37 1 0 -1.019364 6.697151 10.520540 38 1 0 0.607442 5.604380 11.990229 39 1 0 3.179120 4.881602 8.615024 40 1 0 1.532196 5.967384 7.136290 41 1 0 1.989243 8.674490 2.422519 42 1 0 0.480958 10.700661 -1.041204 43 1 0 -1.554025 11.384985 0.277542 44 1 0 -0.948121 11.106136 4.832898 45 1 0 -0.214253 10.166280 6.134462 46 1 0 -0.536094 6.478786 3.645910 47 1 0 -2.304609 6.556385 3.680244 48 1 0 -1.409692 7.431345 2.432946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959724 0.000000 3 F 8.756431 5.440728 0.000000 4 O 4.656044 4.275486 4.804312 0.000000 5 N 5.443469 3.909331 5.651361 2.901400 0.000000 6 N 5.953981 5.231469 6.277901 3.192252 1.360399 7 N 7.626346 5.338619 5.780204 4.601345 2.195840 8 N 2.563325 5.332514 7.438405 2.797379 4.482273 9 N 9.363830 12.798156 13.175363 9.064143 10.364545 10 C 7.228591 5.882145 6.298305 4.189617 2.096988 11 C 6.587561 4.026516 5.339595 3.881389 1.349055 12 C 4.073821 3.055067 5.863634 2.437444 1.456286 13 C 4.045565 2.905313 4.900296 1.416938 2.530720 14 C 2.859419 3.032289 5.910882 2.457032 3.878235 15 C 3.745363 3.796307 5.635728 3.013082 5.113102 16 C 1.749355 4.279696 7.191591 2.948882 4.310072 17 C 1.724668 6.402810 9.562947 5.000967 5.966977 18 C 2.553871 6.428009 8.811934 4.107937 5.437121 19 C 8.210003 11.685327 12.280958 8.034382 9.363669 20 C 3.997702 7.724129 9.507430 4.792861 6.187935 21 C 4.713851 8.837478 10.876867 6.125456 7.205445 22 C 6.089774 10.066941 11.671689 7.016014 8.134890 23 C 6.786493 10.325013 11.243662 6.820029 8.185656 24 C 6.318356 9.396400 9.925845 5.654255 7.306655 25 C 5.002531 8.068289 8.987671 4.510825 6.260529 26 C 5.291061 2.385205 3.639711 2.371794 3.048607 27 C 6.452352 3.634527 2.356664 2.657445 3.701425 28 C 7.621748 4.080037 1.360693 4.040628 4.714738 29 C 7.880324 3.624519 2.361367 4.963001 5.190216 30 C 6.966453 2.347828 3.619167 4.815368 4.743904 31 C 5.645459 1.367664 4.073454 3.703243 3.709450 32 H 8.019844 6.957306 6.958352 4.926632 3.137588 33 H 6.766748 3.407038 5.135550 4.349723 2.139212 34 H 4.125516 4.823697 5.735106 0.975856 3.330279 35 H 2.835996 2.326898 6.280445 3.369925 4.120125 36 H 2.452457 7.306434 10.639794 6.060451 6.874887 37 H 4.437331 8.862588 11.419233 6.632134 7.455527 38 H 6.780826 10.936066 12.724541 8.037949 8.988777 39 H 7.141731 9.822472 9.750995 5.833979 7.627526 40 H 4.952899 7.432923 7.968229 3.654520 5.741013 41 H 6.589974 4.525591 2.587949 2.257554 3.821769 42 H 8.913124 4.508668 2.604061 6.004765 6.157190 43 H 7.409769 2.555366 4.516297 5.784579 5.468438 44 H 4.104311 2.371960 6.214710 3.376035 2.075120 45 H 3.486765 3.897196 6.787859 2.718802 2.048328 46 H 4.244195 4.653256 5.507470 2.709178 5.285082 47 H 3.493684 4.361528 6.615960 3.993022 6.002470 48 H 4.634977 3.432408 4.933319 3.413375 5.307930 6 7 8 9 10 6 N 0.000000 7 N 2.260081 0.000000 8 N 4.593261 6.562375 0.000000 9 N 9.434718 11.555911 7.643670 0.000000 10 C 1.321630 1.362078 5.891635 10.262929 0.000000 11 C 2.208707 1.323880 5.772160 11.567706 2.098373 12 C 2.455245 3.617642 3.438839 10.163308 3.496719 13 C 3.369262 4.472777 3.014118 10.080083 4.370738 14 C 4.681001 5.949346 2.487912 10.072750 5.804400 15 C 5.857282 7.028015 3.183414 10.376300 6.912889 16 C 4.790979 6.489720 1.303062 8.904236 6.064222 17 C 6.096224 8.086873 2.309308 7.763463 7.410037 18 C 5.375821 7.484254 1.384368 6.866887 6.685739 19 C 8.500298 10.669545 6.503945 1.156789 9.406152 20 C 5.814701 8.040738 2.472220 5.393518 7.050604 21 C 6.741114 8.989635 3.748465 4.828651 7.935256 22 C 7.491496 9.748181 4.894560 3.506052 8.588717 23 C 7.434437 9.655538 5.107449 2.585229 8.448711 24 C 6.603722 8.777481 4.263569 3.506783 7.620613 25 C 5.744451 7.932801 2.879527 4.830616 6.882280 26 C 4.092265 4.437916 4.468952 11.411238 4.737792 27 C 4.478801 4.585912 5.216861 11.561169 4.891982 28 C 5.554962 5.161994 6.560864 12.867760 5.732612 29 C 6.240819 5.595365 7.247820 13.972740 6.386576 30 C 5.970086 5.468900 6.735090 13.860219 6.267935 31 C 4.962302 4.906188 5.415383 12.647994 5.489305 32 H 2.101392 2.154620 6.526313 10.025798 1.079519 33 H 3.237625 2.146732 6.246898 12.484631 3.154558 34 H 3.401331 5.165677 1.948233 8.209801 4.551046 35 H 5.120351 6.145994 3.324339 10.963665 6.178453 36 H 6.945254 8.954598 3.352057 7.721685 8.240777 37 H 7.095053 9.298661 4.092744 5.627859 8.308221 38 H 8.320911 10.564432 5.851017 3.491049 9.388119 39 H 6.864006 8.933459 4.897950 3.492742 7.771326 40 H 5.316424 7.397977 2.531233 5.639706 6.432145 41 H 4.283896 4.675062 4.958241 10.748611 4.720150 42 H 7.184412 6.320784 8.316902 14.967563 7.208943 43 H 6.756892 6.118608 7.497810 14.778849 7.019585 44 H 3.262886 3.960209 4.123207 11.077072 4.122906 45 H 2.527442 4.190659 2.832235 9.333168 3.757402 46 H 5.815069 7.121073 3.010635 9.655204 6.862835 47 H 6.743146 7.997124 3.472579 10.546262 7.857567 48 H 6.191629 7.031426 4.191839 11.341974 7.108268 11 12 13 14 15 11 C 0.000000 12 C 2.537878 0.000000 13 C 3.422467 1.562251 0.000000 14 C 4.826125 2.552817 1.575907 0.000000 15 C 5.949176 3.942708 2.589650 1.542334 0.000000 16 C 5.494198 2.989561 2.541547 1.510705 2.495639 17 C 7.252615 4.810052 4.843655 3.930436 4.699733 18 C 6.770875 4.444696 4.313017 3.687469 4.367425 19 C 10.599953 9.088373 9.000743 8.947332 9.281657 20 C 7.532362 5.451037 5.337426 4.953302 5.496331 21 C 8.546324 6.515601 6.596375 6.173584 6.784905 22 C 9.452467 7.605373 7.667407 7.372501 7.900497 23 C 9.464732 7.794166 7.699695 7.571022 7.954469 24 C 8.560965 6.932028 6.656468 6.619959 6.894734 25 C 7.554021 5.719097 5.393898 5.255443 5.586377 26 C 3.351009 2.539923 1.532933 2.558226 3.016499 27 C 3.798872 3.608003 2.544256 3.646254 3.698713 28 C 4.460401 4.750707 3.816439 4.789795 4.675419 29 C 4.755113 5.124357 4.369446 5.152467 5.102118 30 C 4.397714 4.435811 3.865069 4.448022 4.628555 31 C 3.695652 3.148505 2.576628 3.151953 3.611866 32 H 3.140624 4.482235 5.302697 6.718021 7.784312 33 H 1.078599 2.874541 3.611564 4.885486 5.941354 34 H 4.493754 2.709072 1.945606 2.482923 3.094896 35 H 4.910479 2.729660 2.171724 1.090684 2.152048 36 H 8.153305 5.755634 5.896308 4.963025 5.698938 37 H 8.785196 6.675306 6.894686 6.345944 7.062725 38 H 10.296523 8.471393 8.631043 8.302404 8.873822 39 H 8.809891 7.378869 6.988586 7.089542 7.234873 40 H 6.984317 5.213173 4.667386 4.630848 4.825617 41 H 4.099768 3.844551 2.737132 3.887841 3.869545 42 H 5.585984 6.171446 5.451351 6.200842 6.060924 43 H 5.029594 5.117465 4.713065 5.120702 5.329457 44 H 2.730828 1.089081 2.194295 2.804588 4.224679 45 H 3.309161 1.088400 2.179329 2.740902 4.202925 46 H 6.182671 4.280542 2.836469 2.184238 1.090863 47 H 6.880936 4.721243 3.532944 2.171778 1.091727 48 H 5.922360 4.258271 2.851489 2.182137 1.091047 16 17 18 19 20 16 C 0.000000 17 C 2.442675 0.000000 18 C 2.237551 1.371145 0.000000 19 C 7.756781 6.620375 5.710105 0.000000 20 C 3.607344 2.539142 1.473446 4.236731 0.000000 21 C 4.739516 3.028419 2.508137 3.720242 1.405055 22 C 5.996107 4.408849 3.781380 2.454135 2.428745 23 C 6.344737 5.216935 4.281673 1.428440 2.808292 24 C 5.556457 4.955483 3.773701 2.453913 2.428950 25 C 4.170781 3.775238 2.494922 3.721460 1.404135 26 C 3.892450 6.283089 5.801555 10.360472 6.816865 27 C 4.896635 7.268730 6.588887 10.575861 7.409082 28 C 6.148673 8.559855 7.937521 11.903415 8.783286 29 C 6.612246 9.035277 8.599423 12.969038 9.596902 30 C 5.910885 8.270782 8.019813 12.804961 9.156379 31 C 4.572261 6.911228 6.672379 11.571983 7.834517 32 H 6.858646 8.017714 7.212125 9.257623 7.376699 33 H 5.760640 7.658049 7.302710 11.487379 8.206854 34 H 2.441255 4.205338 3.199799 7.152818 3.819254 35 H 2.116722 4.264592 4.338584 9.824345 5.714010 36 H 3.498514 1.078030 2.214288 6.618197 2.944268 37 H 4.851349 2.736626 2.734683 4.581220 2.163808 38 H 6.881770 5.065700 4.651306 2.677596 3.408876 39 H 6.193018 5.893486 4.640143 2.677642 3.409144 40 H 3.793127 4.052572 2.698116 4.590545 2.153059 41 H 4.911753 7.162726 6.306673 9.806257 6.939191 42 H 7.673991 10.099910 9.672122 13.979940 10.662326 43 H 6.558249 8.836719 8.725974 13.705282 9.938108 44 H 3.378541 5.133357 5.040541 9.984392 6.189276 45 H 2.578100 3.952496 3.602712 8.246114 4.572414 46 H 2.786543 4.830238 4.216696 8.597785 5.109458 47 H 2.699559 4.507065 4.408824 9.443104 5.591379 48 H 3.448946 5.730620 5.423367 10.263099 6.545397 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.414538 1.404096 0.000000 24 C 2.790045 2.427410 1.402546 0.000000 25 C 2.415243 2.790404 2.414785 1.387378 0.000000 26 C 8.105666 9.150017 9.099216 7.976431 6.759493 27 C 8.754904 9.664612 9.413981 8.179374 7.089986 28 C 10.133669 11.042811 10.765883 9.508078 8.443716 29 C 10.914520 11.922890 11.769230 10.562699 9.416932 30 C 10.411146 11.520571 11.529463 10.415614 9.179129 31 C 9.063111 10.196746 10.268180 9.207218 7.938458 32 H 8.168729 8.665150 8.433762 7.663756 7.104564 33 H 9.251061 10.238743 10.303038 9.378894 8.294378 34 H 5.160938 6.057396 5.900252 4.771509 3.574141 35 H 6.823969 8.095251 8.424323 7.560669 6.182248 36 H 2.926679 4.252386 5.286616 5.303049 4.306092 37 H 1.082612 2.129133 3.388522 3.872483 3.402890 38 H 2.144749 1.082636 2.159213 3.408787 3.873026 39 H 3.872831 3.409076 2.157768 1.082787 2.146350 40 H 3.396519 3.871934 3.393545 2.139171 1.081537 41 H 8.299651 9.094895 8.715058 7.431265 6.443670 42 H 11.987279 12.984019 12.800324 11.572748 10.449593 43 H 11.149164 12.310878 12.400885 11.330628 10.061010 44 H 7.176921 8.346948 8.658782 7.864265 6.611689 45 H 5.537403 6.644240 6.935687 6.195408 4.992499 46 H 6.461348 7.448479 7.333817 6.180793 4.953688 47 H 6.780231 7.936453 8.101542 7.144190 5.835920 48 H 7.849876 8.952946 8.958015 7.846580 6.565346 26 27 28 29 30 26 C 0.000000 27 C 1.398749 0.000000 28 C 2.409309 1.384250 0.000000 29 C 2.836594 2.433031 1.384229 0.000000 30 C 2.450342 2.787818 2.377011 1.392200 0.000000 31 C 1.396036 2.376572 2.712808 2.395026 1.384498 32 H 5.713292 5.734210 6.548216 7.286612 7.270217 33 H 3.182352 3.725863 4.140095 4.130445 3.633777 34 H 3.209421 3.611576 4.992937 5.888618 5.653357 35 H 2.794417 4.077548 5.037470 5.106923 4.151267 36 H 7.331711 8.340830 9.627190 10.071929 9.262173 37 H 8.419040 9.209099 10.576908 11.247255 10.620401 38 H 10.132216 10.692019 12.073558 12.926080 12.478507 39 H 8.188171 8.206718 9.480045 10.624480 10.618919 40 H 5.928854 6.144239 7.474664 8.494473 8.347084 41 H 2.150468 1.080291 2.142817 3.403312 3.867921 42 H 3.918595 3.408224 2.149130 1.082179 2.164031 43 H 3.415614 3.869765 3.373199 2.162278 1.082453 44 H 2.781039 4.034663 4.982233 5.058004 4.123583 45 H 3.477838 4.498651 5.727242 6.170620 5.473330 46 H 3.354122 3.696291 4.753721 5.442762 5.215386 47 H 4.021020 4.760471 5.658221 5.963302 5.390171 48 H 2.682146 3.234772 3.954102 4.239349 3.825630 31 32 33 34 35 31 C 0.000000 32 H 6.529301 0.000000 33 H 3.119215 4.167257 0.000000 34 H 4.457098 5.197887 5.045052 0.000000 35 H 2.877676 7.162246 4.772730 3.484726 0.000000 36 H 7.903848 8.797707 8.565590 5.245505 5.202381 37 H 9.247752 8.599246 9.430306 5.694866 6.844277 38 H 11.137765 9.420723 11.088752 7.082090 8.963052 39 H 9.488362 7.736077 9.649830 5.047865 8.093256 40 H 7.165671 6.721757 7.684988 2.775148 5.641014 41 H 3.365623 5.425883 4.290304 3.167601 4.553973 42 H 3.387498 8.065165 4.897759 6.938902 6.113189 43 H 2.136465 8.040017 4.125300 6.576775 4.622358 44 H 2.872088 5.155769 2.704773 3.677057 2.535021 45 H 4.145075 4.605232 3.803023 2.592233 3.017546 46 H 4.250335 7.634102 6.321886 2.695202 3.065865 47 H 4.416424 8.728696 6.839359 3.904863 2.495643 48 H 3.044041 8.023071 5.754023 3.766201 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.291312 0.000000 38 H 4.703213 2.449619 0.000000 39 H 6.317761 4.955248 4.304410 0.000000 40 H 4.785257 4.300717 4.954560 2.465347 0.000000 41 H 8.236427 8.862254 10.142782 7.358596 5.454994 42 H 11.133077 12.326922 13.993082 11.592424 9.506863 43 H 9.779445 11.277440 13.239123 11.584915 9.269174 44 H 6.010097 7.196770 9.160594 8.371584 6.153402 45 H 4.845792 5.649844 7.468341 6.752480 4.656659 46 H 5.842071 6.895055 8.467581 6.406709 4.089268 47 H 5.399746 6.961417 8.856761 7.564935 5.197331 48 H 6.726036 8.130227 9.937218 8.110271 5.737538 41 42 43 44 45 41 H 0.000000 42 H 4.286918 0.000000 43 H 4.949995 2.519632 0.000000 44 H 4.511201 6.059023 4.603927 0.000000 45 H 4.567204 7.229044 6.130558 1.765209 0.000000 46 H 3.563022 6.389653 6.037622 4.794901 4.460279 47 H 4.950293 6.872152 5.954589 4.885581 4.839846 48 H 3.619154 5.131540 4.505315 4.413265 4.755015 46 47 48 46 H 0.000000 47 H 1.770549 0.000000 48 H 1.772519 1.766970 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): 0.2257817 0.0705225 0.0648511 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 3100.6344066239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.007414 -0.002341 0.003821 Rot= 1.000000 0.000116 -0.000116 0.000163 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3650 149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2289 2157. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482489 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000563 0.000025294 0.000015116 2 9 0.000023422 -0.000018967 -0.000002449 3 9 0.000080328 -0.000026137 -0.000061550 4 8 0.000059842 0.000015969 -0.000063835 5 7 -0.000039979 0.000083899 -0.000018487 6 7 0.000014387 0.000001087 0.000030025 7 7 0.000054645 -0.000006391 0.000032725 8 7 -0.000083532 0.000065744 -0.000032893 9 7 -0.000072286 0.000066450 -0.000079192 10 6 -0.000008231 0.000019024 -0.000041397 11 6 -0.000071799 -0.000141964 0.000041586 12 6 0.000001728 -0.000081294 -0.000027049 13 6 -0.000132498 0.000023251 -0.000044589 14 6 0.000160718 0.000047576 0.000015308 15 6 -0.000066840 -0.000000230 0.000019285 16 6 0.000056857 -0.000105083 0.000003839 17 6 -0.000006863 -0.000002168 -0.000032497 18 6 0.000027356 -0.000040421 0.000074045 19 6 0.000105519 -0.000114730 0.000121069 20 6 0.000035039 0.000005465 -0.000027165 21 6 0.000022295 -0.000032620 -0.000049927 22 6 0.000022048 0.000010499 -0.000085444 23 6 -0.000009608 0.000022153 -0.000007180 24 6 -0.000068472 0.000029977 0.000031154 25 6 -0.000049855 0.000031715 0.000028936 26 6 0.000012169 -0.000029251 0.000020576 27 6 0.000070840 -0.000042875 -0.000027303 28 6 -0.000197344 0.000062430 0.000112532 29 6 0.000114125 -0.000024654 -0.000073956 30 6 -0.000011298 -0.000004214 0.000041013 31 6 -0.000059477 0.000052637 -0.000006594 32 1 0.000009789 0.000007623 0.000001311 33 1 0.000016067 0.000033349 -0.000022896 34 1 -0.000015062 -0.000024815 0.000057868 35 1 -0.000003941 0.000077235 -0.000012566 36 1 -0.000006758 0.000003300 -0.000006238 37 1 -0.000009609 0.000004420 0.000016237 38 1 0.000016522 -0.000008929 0.000009976 39 1 0.000006885 -0.000003743 0.000008699 40 1 0.000006046 -0.000004078 -0.000004659 41 1 -0.000010541 0.000015829 0.000002594 42 1 -0.000010575 -0.000000588 0.000017385 43 1 -0.000014633 0.000003451 0.000002637 44 1 -0.000014128 0.000039601 -0.000006065 45 1 0.000029013 -0.000012425 0.000034072 46 1 0.000018337 0.000010148 0.000007915 47 1 -0.000004778 -0.000023054 -0.000004256 48 1 0.000004694 -0.000009494 -0.000007712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197344 RMS 0.000049449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125328 RMS 0.000024486 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.35D-06 DEPred=-1.04D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 6.6887D-01 8.7167D-02 Trust test= 1.30D+00 RLast= 2.91D-02 DXMaxT set to 3.98D-01 ITU= 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00073 0.00233 0.00282 0.00403 0.00705 Eigenvalues --- 0.00834 0.01010 0.01262 0.01521 0.01581 Eigenvalues --- 0.01761 0.01835 0.01993 0.02040 0.02056 Eigenvalues --- 0.02113 0.02121 0.02143 0.02155 0.02158 Eigenvalues --- 0.02163 0.02185 0.02188 0.02194 0.02204 Eigenvalues --- 0.02228 0.02237 0.02260 0.02273 0.02285 Eigenvalues --- 0.02330 0.02424 0.02473 0.02510 0.02753 Eigenvalues --- 0.03675 0.04324 0.04508 0.04920 0.05109 Eigenvalues --- 0.05402 0.05488 0.05635 0.05798 0.06046 Eigenvalues --- 0.06881 0.08042 0.08636 0.09725 0.12844 Eigenvalues --- 0.15707 0.15927 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16021 0.16132 0.16389 0.16673 0.18185 Eigenvalues --- 0.18387 0.19554 0.21227 0.22030 0.22108 Eigenvalues --- 0.22366 0.22943 0.23202 0.23611 0.23706 Eigenvalues --- 0.24256 0.24485 0.24683 0.24973 0.24999 Eigenvalues --- 0.25015 0.25088 0.25385 0.25720 0.26781 Eigenvalues --- 0.26918 0.27624 0.28416 0.29221 0.29287 Eigenvalues --- 0.30218 0.32149 0.33554 0.34587 0.34712 Eigenvalues --- 0.34763 0.34883 0.35046 0.35264 0.35527 Eigenvalues --- 0.35640 0.35654 0.35664 0.35691 0.35771 Eigenvalues --- 0.35867 0.35997 0.36141 0.36250 0.37046 Eigenvalues --- 0.37167 0.37587 0.41317 0.41479 0.42171 Eigenvalues --- 0.42761 0.43197 0.43681 0.45191 0.46076 Eigenvalues --- 0.46311 0.46407 0.46725 0.47067 0.47171 Eigenvalues --- 0.48064 0.48364 0.48973 0.49558 0.50937 Eigenvalues --- 0.51375 0.53028 0.53913 0.56690 0.59645 Eigenvalues --- 0.63492 0.69637 1.34314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.29397196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30381 0.33516 -0.46501 -0.40537 -0.02454 RFO-DIIS coefs: 0.04471 0.14855 0.04522 0.03204 -0.01457 Iteration 1 RMS(Cart)= 0.00596593 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30580 0.00000 0.00048 -0.00016 0.00032 3.30612 R2 3.25915 -0.00001 -0.00012 0.00000 -0.00012 3.25903 R3 2.58451 -0.00003 -0.00001 -0.00003 -0.00004 2.58447 R4 2.57134 0.00011 -0.00021 0.00017 -0.00004 2.57130 R5 2.67762 0.00004 0.00001 0.00002 0.00004 2.67766 R6 1.84410 0.00006 -0.00002 0.00005 0.00003 1.84413 R7 2.57078 0.00004 -0.00005 0.00007 0.00002 2.57080 R8 2.54934 -0.00008 0.00010 -0.00011 -0.00001 2.54933 R9 2.75198 -0.00003 0.00010 -0.00006 0.00003 2.75201 R10 2.49752 0.00001 -0.00013 0.00006 -0.00007 2.49745 R11 2.57395 -0.00005 0.00023 -0.00014 0.00008 2.57404 R12 2.50177 0.00004 -0.00011 0.00008 -0.00003 2.50174 R13 2.46243 -0.00008 -0.00016 -0.00004 -0.00020 2.46224 R14 2.61608 0.00002 0.00008 0.00002 0.00010 2.61617 R15 2.18601 -0.00013 0.00012 -0.00011 0.00001 2.18602 R16 2.04000 0.00001 -0.00004 0.00003 -0.00001 2.03999 R17 2.03826 0.00002 -0.00003 0.00003 0.00001 2.03826 R18 2.95223 -0.00003 -0.00000 0.00001 0.00001 2.95223 R19 2.05806 0.00004 -0.00005 0.00006 0.00001 2.05808 R20 2.05678 0.00003 -0.00006 0.00005 -0.00001 2.05677 R21 2.97803 -0.00011 0.00043 -0.00041 0.00002 2.97805 R22 2.89682 -0.00003 -0.00023 0.00013 -0.00010 2.89672 R23 2.91459 0.00001 -0.00006 0.00003 -0.00002 2.91457 R24 2.85482 0.00000 -0.00003 0.00004 0.00001 2.85483 R25 2.06109 0.00005 -0.00006 0.00008 0.00002 2.06111 R26 2.06143 0.00001 -0.00004 0.00004 -0.00000 2.06143 R27 2.06306 0.00001 0.00003 -0.00001 0.00002 2.06309 R28 2.06178 0.00000 -0.00005 0.00005 0.00000 2.06178 R29 2.59109 0.00001 0.00000 0.00003 0.00004 2.59112 R30 2.03718 -0.00000 -0.00004 0.00001 -0.00002 2.03716 R31 2.78441 -0.00002 0.00010 -0.00008 0.00002 2.78443 R32 2.69936 0.00007 -0.00013 0.00012 -0.00001 2.69935 R33 2.65517 -0.00004 0.00007 -0.00002 0.00005 2.65522 R34 2.65343 -0.00007 0.00006 -0.00005 0.00001 2.65344 R35 2.61870 -0.00000 0.00006 -0.00009 -0.00003 2.61867 R36 2.04584 0.00002 -0.00006 0.00004 -0.00002 2.04582 R37 2.65336 -0.00006 0.00001 -0.00002 -0.00002 2.65334 R38 2.04589 0.00001 -0.00006 0.00005 -0.00001 2.04588 R39 2.65043 -0.00004 -0.00000 -0.00004 -0.00004 2.65039 R40 2.62177 0.00000 0.00008 -0.00007 0.00001 2.62178 R41 2.04617 0.00000 -0.00006 0.00005 -0.00001 2.04616 R42 2.04381 0.00000 -0.00004 0.00001 -0.00003 2.04378 R43 2.64325 0.00001 0.00004 0.00001 0.00005 2.64330 R44 2.63812 0.00003 -0.00022 0.00017 -0.00005 2.63808 R45 2.61585 -0.00003 -0.00003 -0.00001 -0.00004 2.61581 R46 2.04145 -0.00001 0.00006 -0.00006 0.00000 2.04146 R47 2.61581 -0.00005 0.00017 -0.00012 0.00005 2.61586 R48 2.63088 0.00005 -0.00014 0.00009 -0.00004 2.63083 R49 2.04502 -0.00002 0.00005 -0.00005 0.00000 2.04502 R50 2.61632 -0.00001 0.00012 -0.00006 0.00006 2.61638 R51 2.04554 0.00001 -0.00003 0.00003 0.00000 2.04554 A1 1.55952 -0.00000 -0.00016 0.00008 -0.00007 1.55944 A2 1.87387 -0.00001 0.00015 -0.00024 -0.00009 1.87378 A3 1.90609 0.00000 0.00012 -0.00007 0.00005 1.90614 A4 2.11658 0.00001 -0.00040 0.00021 -0.00019 2.11640 A5 2.26047 -0.00001 0.00029 -0.00015 0.00014 2.26062 A6 1.79514 -0.00000 -0.00022 0.00012 -0.00010 1.79504 A7 1.79313 0.00001 -0.00025 0.00015 -0.00010 1.79303 A8 1.96696 0.00004 0.00014 0.00000 0.00015 1.96710 A9 2.00237 -0.00001 0.00029 -0.00017 0.00012 2.00248 A10 2.12587 0.00001 -0.00004 0.00007 0.00003 2.12589 A11 2.15493 -0.00001 -0.00024 0.00010 -0.00014 2.15478 A12 1.92804 0.00000 0.00006 -0.00003 0.00003 1.92807 A13 2.15000 0.00004 -0.00038 0.00030 -0.00008 2.14992 A14 2.20509 -0.00004 0.00031 -0.00027 0.00005 2.20514 A15 1.98785 -0.00001 -0.00005 -0.00002 -0.00007 1.98779 A16 1.89128 -0.00001 0.00012 -0.00010 0.00002 1.89129 A17 1.85546 -0.00001 -0.00013 0.00002 -0.00012 1.85534 A18 1.92749 0.00001 0.00002 -0.00001 0.00001 1.92751 A19 1.90772 0.00002 0.00004 0.00008 0.00012 1.90784 A20 1.89058 0.00001 -0.00001 0.00004 0.00004 1.89061 A21 1.91472 -0.00000 0.00016 -0.00006 0.00010 1.91482 A22 1.92424 0.00002 -0.00005 -0.00002 -0.00007 1.92418 A23 1.86695 -0.00001 0.00002 -0.00001 0.00001 1.86696 A24 1.90020 -0.00003 -0.00013 0.00001 -0.00012 1.90007 A25 1.92487 0.00002 -0.00021 0.00018 -0.00003 1.92485 A26 1.93282 -0.00000 0.00022 -0.00010 0.00012 1.93293 A27 1.95988 0.00003 0.00003 0.00000 0.00003 1.95990 A28 1.93448 0.00004 -0.00027 0.00033 0.00006 1.93454 A29 1.87916 -0.00004 0.00016 -0.00024 -0.00008 1.87908 A30 1.91379 -0.00006 0.00027 -0.00021 0.00006 1.91385 A31 1.89224 0.00002 -0.00002 0.00006 0.00004 1.89227 A32 1.88188 0.00001 -0.00017 0.00006 -0.00011 1.88177 A33 1.93611 -0.00004 0.00035 -0.00036 -0.00001 1.93611 A34 1.91802 0.00003 -0.00015 0.00021 0.00006 1.91808 A35 1.93301 0.00002 -0.00023 0.00019 -0.00004 1.93297 A36 1.89245 0.00000 0.00002 -0.00001 0.00001 1.89246 A37 1.89641 -0.00000 0.00014 -0.00011 0.00002 1.89643 A38 1.88662 -0.00001 -0.00013 0.00009 -0.00005 1.88658 A39 1.97964 -0.00000 -0.00005 -0.00001 -0.00006 1.97958 A40 2.13666 -0.00002 -0.00075 0.00027 -0.00048 2.13618 A41 2.16663 0.00002 0.00080 -0.00025 0.00054 2.16718 A42 1.93117 0.00000 0.00026 -0.00010 0.00016 1.93133 A43 2.10020 -0.00001 -0.00012 -0.00005 -0.00017 2.10003 A44 2.25167 0.00001 -0.00012 0.00015 0.00003 2.25169 A45 1.98745 -0.00003 -0.00020 0.00003 -0.00017 1.98728 A46 2.09003 -0.00002 0.00008 -0.00012 -0.00004 2.08999 A47 2.20560 0.00005 0.00012 0.00010 0.00022 2.20582 A48 2.11551 0.00002 0.00013 -0.00001 0.00012 2.11563 A49 2.09805 0.00001 0.00003 0.00001 0.00004 2.09809 A50 2.06962 -0.00002 -0.00016 0.00000 -0.00016 2.06946 A51 2.11145 0.00001 0.00009 -0.00002 0.00006 2.11151 A52 2.09999 0.00001 0.00003 0.00012 0.00015 2.10014 A53 2.07168 -0.00001 -0.00011 -0.00010 -0.00021 2.07147 A54 2.09215 0.00003 -0.00001 0.00007 0.00006 2.09222 A55 2.09719 0.00000 -0.00001 0.00000 -0.00001 2.09717 A56 2.09382 -0.00003 0.00003 -0.00008 -0.00005 2.09378 A57 2.09589 0.00002 -0.00004 0.00005 0.00001 2.09590 A58 2.09747 0.00003 0.00001 0.00006 0.00007 2.09754 A59 2.08982 -0.00005 0.00002 -0.00011 -0.00008 2.08974 A60 2.09243 0.00004 -0.00006 0.00008 0.00002 2.09245 A61 2.09354 -0.00003 0.00008 -0.00007 0.00001 2.09355 A62 2.09722 -0.00001 -0.00001 -0.00002 -0.00003 2.09719 A63 2.11087 0.00000 0.00013 -0.00003 0.00010 2.11097 A64 2.08519 0.00001 -0.00010 0.00012 0.00002 2.08521 A65 2.08710 -0.00001 -0.00004 -0.00009 -0.00012 2.08698 A66 2.10051 0.00001 -0.00005 0.00004 -0.00001 2.10050 A67 2.14930 -0.00002 0.00005 -0.00002 0.00003 2.14933 A68 2.03334 0.00001 -0.00001 -0.00001 -0.00002 2.03332 A69 2.09317 -0.00003 0.00018 -0.00015 0.00003 2.09321 A70 2.09055 0.00001 0.00009 -0.00004 0.00005 2.09060 A71 2.09946 0.00002 -0.00027 0.00019 -0.00008 2.09938 A72 2.06482 -0.00002 0.00007 -0.00006 0.00001 2.06483 A73 2.07155 -0.00004 0.00019 -0.00018 0.00001 2.07156 A74 2.14682 0.00006 -0.00026 0.00024 -0.00002 2.14680 A75 2.05550 -0.00003 0.00010 -0.00011 -0.00001 2.05549 A76 2.10738 0.00002 -0.00004 0.00008 0.00004 2.10742 A77 2.12030 0.00001 -0.00006 0.00003 -0.00003 2.12027 A78 2.08055 0.00000 0.00004 -0.00002 0.00003 2.08057 A79 2.11697 0.00001 -0.00009 0.00006 -0.00003 2.11694 A80 2.08567 -0.00001 0.00005 -0.00005 0.00000 2.08567 A81 2.08248 -0.00001 0.00008 -0.00006 0.00002 2.08250 A82 2.04372 0.00002 -0.00002 0.00001 -0.00001 2.04371 A83 2.15699 -0.00001 -0.00006 0.00005 -0.00001 2.15697 A84 3.14096 0.00001 -0.00023 0.00020 -0.00003 3.14093 A85 3.14278 -0.00003 0.00020 -0.00034 -0.00014 3.14265 D1 -0.00055 -0.00002 -0.00017 -0.00014 -0.00031 -0.00086 D2 3.11764 -0.00001 -0.00044 0.00007 -0.00036 3.11727 D3 0.00581 0.00002 0.00001 0.00015 0.00016 0.00597 D4 -3.11908 0.00000 -0.00082 0.00009 -0.00073 -3.11981 D5 1.31749 -0.00002 -0.00223 0.00056 -0.00167 1.31582 D6 -0.77503 0.00001 -0.00214 0.00059 -0.00154 -0.77657 D7 -2.87782 0.00000 -0.00238 0.00073 -0.00165 -2.87947 D8 -0.00418 0.00000 0.00017 -0.00002 0.00014 -0.00404 D9 -3.13668 -0.00001 -0.00095 0.00008 -0.00087 -3.13755 D10 0.00399 0.00000 -0.00018 0.00002 -0.00017 0.00382 D11 -3.12741 -0.00000 0.00042 -0.00030 0.00012 -3.12729 D12 3.13551 0.00001 0.00105 -0.00010 0.00095 3.13646 D13 0.00411 0.00001 0.00165 -0.00042 0.00124 0.00534 D14 -1.61481 -0.00001 0.00054 -0.00075 -0.00021 -1.61502 D15 2.51586 -0.00001 0.00046 -0.00065 -0.00019 2.51567 D16 0.48697 -0.00001 0.00048 -0.00066 -0.00018 0.48679 D17 1.53792 -0.00003 -0.00082 -0.00063 -0.00145 1.53647 D18 -0.61460 -0.00002 -0.00090 -0.00052 -0.00143 -0.61603 D19 -2.64349 -0.00002 -0.00088 -0.00053 -0.00142 -2.64490 D20 0.00316 -0.00000 -0.00010 0.00002 -0.00007 0.00309 D21 3.13772 -0.00000 0.00003 -0.00015 -0.00012 3.13761 D22 -0.00088 0.00000 -0.00001 -0.00001 -0.00002 -0.00090 D23 -3.13530 0.00000 -0.00014 0.00016 0.00002 -3.13528 D24 -0.00191 -0.00000 0.00012 -0.00000 0.00011 -0.00180 D25 3.12909 0.00000 -0.00052 0.00033 -0.00019 3.12891 D26 -0.00489 0.00001 0.00029 0.00008 0.00037 -0.00452 D27 -3.12262 0.00000 0.00058 -0.00014 0.00044 -3.12217 D28 0.00963 0.00000 -0.00029 0.00004 -0.00025 0.00938 D29 3.13666 0.00001 -0.00008 0.00026 0.00017 3.13684 D30 0.95541 -0.00000 -0.00047 0.00014 -0.00033 0.95508 D31 3.06255 0.00001 -0.00052 0.00009 -0.00043 3.06212 D32 -1.09664 -0.00000 -0.00047 0.00009 -0.00038 -1.09702 D33 3.08811 -0.00002 -0.00033 -0.00002 -0.00035 3.08776 D34 -1.08794 -0.00001 -0.00038 -0.00007 -0.00045 -1.08838 D35 1.03605 -0.00001 -0.00033 -0.00007 -0.00040 1.03566 D36 -1.11679 0.00001 -0.00030 0.00008 -0.00022 -1.11701 D37 0.99035 0.00002 -0.00035 0.00003 -0.00032 0.99003 D38 3.11434 0.00001 -0.00030 0.00003 -0.00027 3.11407 D39 -1.08991 0.00002 -0.00020 -0.00005 -0.00025 -1.09015 D40 1.05722 -0.00001 -0.00003 -0.00008 -0.00011 1.05711 D41 3.11161 -0.00000 -0.00029 0.00004 -0.00026 3.11135 D42 3.09201 0.00002 -0.00028 0.00003 -0.00025 3.09176 D43 -1.04405 -0.00000 -0.00011 0.00000 -0.00011 -1.04416 D44 1.01033 0.00001 -0.00037 0.00011 -0.00026 1.01007 D45 0.97285 0.00001 -0.00007 -0.00014 -0.00021 0.97264 D46 3.11998 -0.00001 0.00010 -0.00017 -0.00007 3.11991 D47 -1.10882 -0.00000 -0.00016 -0.00005 -0.00022 -1.10904 D48 -0.01648 0.00000 -0.00053 0.00020 -0.00033 -0.01681 D49 3.13502 0.00001 -0.00002 -0.00020 -0.00023 3.13479 D50 2.06484 0.00001 -0.00045 0.00022 -0.00022 2.06462 D51 -1.06684 0.00001 0.00006 -0.00018 -0.00012 -1.06697 D52 -2.11380 -0.00002 -0.00061 0.00029 -0.00032 -2.11412 D53 1.03770 -0.00002 -0.00010 -0.00012 -0.00022 1.03748 D54 1.03428 0.00001 0.00031 -0.00046 -0.00015 1.03412 D55 3.12679 0.00001 0.00045 -0.00056 -0.00011 3.12669 D56 -1.07309 0.00003 0.00005 -0.00020 -0.00015 -1.07324 D57 -1.12445 -0.00002 0.00044 -0.00073 -0.00029 -1.12474 D58 0.96807 -0.00002 0.00059 -0.00084 -0.00024 0.96783 D59 3.05137 -0.00001 0.00019 -0.00048 -0.00029 3.05108 D60 3.10828 -0.00001 0.00051 -0.00072 -0.00021 3.10807 D61 -1.08239 -0.00001 0.00066 -0.00082 -0.00017 -1.08255 D62 1.00091 0.00000 0.00026 -0.00046 -0.00021 1.00071 D63 2.31972 -0.00001 0.00256 -0.00011 0.00246 2.32217 D64 -0.84783 0.00000 0.00226 0.00013 0.00239 -0.84544 D65 -1.78993 0.00002 0.00260 -0.00002 0.00257 -1.78735 D66 1.32572 0.00003 0.00229 0.00022 0.00251 1.32822 D67 0.26699 0.00002 0.00262 -0.00004 0.00259 0.26958 D68 -2.90055 0.00003 0.00232 0.00020 0.00252 -2.89803 D69 -0.00983 -0.00002 0.00015 -0.00014 0.00001 -0.00982 D70 -3.13572 -0.00002 -0.00007 -0.00037 -0.00044 -3.13617 D71 3.11322 0.00000 0.00107 -0.00008 0.00099 3.11421 D72 -0.01268 -0.00000 0.00085 -0.00031 0.00054 -0.01214 D73 2.92170 0.00001 0.00742 0.00010 0.00751 2.92922 D74 -0.22333 0.00002 0.00741 0.00021 0.00762 -0.21571 D75 -0.23643 0.00002 0.00765 0.00034 0.00799 -0.22844 D76 2.90173 0.00002 0.00764 0.00045 0.00810 2.90982 D77 3.13038 0.00001 0.00034 0.00011 0.00046 3.13084 D78 -0.02396 0.00000 0.00092 -0.00006 0.00085 -0.02310 D79 -0.00783 0.00000 0.00034 0.00001 0.00035 -0.00748 D80 3.12102 -0.00000 0.00092 -0.00017 0.00075 3.12177 D81 -3.13208 -0.00000 -0.00023 -0.00015 -0.00037 -3.13245 D82 0.00225 -0.00000 -0.00010 -0.00013 -0.00023 0.00202 D83 0.00616 -0.00000 -0.00023 -0.00004 -0.00027 0.00589 D84 3.14049 0.00000 -0.00011 -0.00002 -0.00013 3.14036 D85 0.00448 -0.00000 -0.00021 0.00000 -0.00021 0.00427 D86 3.13890 -0.00000 0.00003 -0.00000 0.00002 3.13893 D87 -3.12457 0.00000 -0.00078 0.00018 -0.00060 -3.12517 D88 0.00985 0.00000 -0.00054 0.00017 -0.00037 0.00948 D89 3.14027 0.00000 -0.00007 0.00012 0.00005 3.14032 D90 0.00066 0.00000 -0.00004 0.00002 -0.00002 0.00063 D91 0.00583 0.00000 -0.00030 0.00013 -0.00018 0.00566 D92 -3.13378 0.00000 -0.00028 0.00003 -0.00025 -3.13403 D93 3.14128 -0.00000 0.00018 -0.00015 0.00003 3.14131 D94 0.00197 -0.00000 0.00007 -0.00011 -0.00004 0.00192 D95 -0.00230 -0.00000 0.00016 -0.00005 0.00010 -0.00219 D96 3.14158 -0.00000 0.00005 -0.00001 0.00003 -3.14157 D97 -0.00118 0.00000 -0.00002 0.00006 0.00004 -0.00114 D98 -3.13550 -0.00000 -0.00014 0.00004 -0.00010 -3.13560 D99 3.13813 0.00000 0.00009 0.00002 0.00011 3.13824 D100 0.00381 -0.00000 -0.00003 0.00000 -0.00003 0.00378 D101 -3.13322 0.00000 0.00036 -0.00022 0.00014 -3.13309 D102 0.01043 -0.00000 0.00057 -0.00042 0.00015 0.01058 D103 -0.00090 -0.00000 -0.00012 0.00016 0.00004 -0.00086 D104 -3.14043 -0.00000 0.00010 -0.00004 0.00006 -3.14038 D105 -0.00645 -0.00001 -0.00046 0.00028 -0.00017 -0.00662 D106 3.13445 -0.00000 -0.00028 0.00014 -0.00014 3.13430 D107 -3.13848 -0.00001 0.00003 -0.00011 -0.00007 -3.13856 D108 0.00241 -0.00000 0.00021 -0.00026 -0.00005 0.00236 D109 3.14086 0.00000 0.00000 -0.00003 -0.00002 3.14084 D110 -0.00097 0.00000 -0.00009 0.00009 0.00000 -0.00097 D111 -0.00280 0.00000 -0.00021 0.00017 -0.00004 -0.00284 D112 3.13855 0.00001 -0.00030 0.00028 -0.00002 3.13853 D113 -3.14043 -0.00000 0.00011 -0.00013 -0.00001 -3.14044 D114 0.00076 0.00000 -0.00006 0.00009 0.00003 0.00079 D115 0.00141 -0.00000 0.00020 -0.00024 -0.00004 0.00137 D116 -3.14059 0.00000 0.00003 -0.00003 0.00001 -3.14059 D117 0.00005 0.00000 -0.00011 0.00014 0.00003 0.00008 D118 -3.14114 0.00000 -0.00022 0.00025 0.00004 -3.14110 D119 -3.14113 -0.00000 0.00006 -0.00007 -0.00001 -3.14114 D120 0.00086 0.00000 -0.00005 0.00004 -0.00001 0.00086 D121 3.13890 0.00000 0.00007 -0.00004 0.00004 3.13894 D122 -0.00201 -0.00000 -0.00010 0.00011 0.00001 -0.00200 D123 -0.00309 0.00000 0.00018 -0.00015 0.00003 -0.00306 D124 3.13919 -0.00000 0.00001 -0.00000 0.00000 3.13919 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.038700 0.001800 NO RMS Displacement 0.005967 0.001200 NO Predicted change in Energy=-6.001458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935163 8.074566 6.761806 2 9 0 -1.993931 10.802338 2.727178 3 9 0 2.425885 9.279622 -0.056323 4 8 0 1.112363 8.452329 4.490198 5 7 0 1.108331 11.298144 5.054832 6 7 0 2.122905 11.109969 5.941367 7 7 0 2.621876 12.797522 4.523067 8 7 0 -0.481233 7.374047 6.520495 9 7 0 3.722882 4.031132 11.958874 10 6 0 3.002643 12.027759 5.580355 11 6 0 1.428114 12.310494 4.222478 12 6 0 -0.095607 10.479992 5.099315 13 6 0 -0.037980 9.218905 4.179001 14 6 0 -1.341543 8.362782 4.405471 15 6 0 -1.399857 7.129897 3.480616 16 6 0 -1.451959 7.922731 5.846448 17 6 0 -2.152160 7.344957 8.114151 18 6 0 -0.849186 7.042043 7.813166 19 6 0 2.953565 4.541284 11.261688 20 6 0 0.130155 6.405624 8.711461 21 6 0 -0.116589 6.284904 10.089431 22 6 0 0.802308 5.674145 10.927812 23 6 0 2.002489 5.170314 10.401337 24 6 0 2.264077 5.289383 9.028577 25 6 0 1.335936 5.901139 8.198433 26 6 0 0.087866 9.638335 2.710001 27 6 0 1.210267 9.266720 1.962549 28 6 0 1.319761 9.658741 0.639515 29 6 0 0.356850 10.416512 -0.004491 30 6 0 -0.766291 10.794999 0.725890 31 6 0 -0.874631 10.404102 2.049665 32 1 0 3.942285 12.149780 6.097595 33 1 0 0.775073 12.658035 3.437535 34 1 0 0.933013 7.985077 5.327955 35 1 0 -2.198607 9.000159 4.184557 36 1 0 -2.694874 7.172689 9.029522 37 1 0 -1.028672 6.680259 10.518182 38 1 0 0.599673 5.590521 11.988018 39 1 0 3.188474 4.902080 8.618816 40 1 0 1.540362 5.985255 7.139742 41 1 0 1.987525 8.672710 2.420866 42 1 0 0.479475 10.701997 -1.041108 43 1 0 -1.554315 11.387324 0.278815 44 1 0 -0.946039 11.106257 4.833475 45 1 0 -0.212921 10.165050 6.134524 46 1 0 -0.539939 6.478946 3.644276 47 1 0 -2.308357 6.558328 3.680191 48 1 0 -1.413658 7.433110 2.432638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960330 0.000000 3 F 8.756704 5.440709 0.000000 4 O 4.656755 4.275493 4.804227 0.000000 5 N 5.445646 3.909965 5.651043 2.901292 0.000000 6 N 5.955740 5.232016 6.278077 3.192200 1.360410 7 N 7.628823 5.339630 5.777962 4.600045 2.195843 8 N 2.563343 5.332043 7.438890 2.797204 4.480338 9 N 9.364210 12.796694 13.175500 9.063273 10.359109 10 C 7.230567 5.882860 6.297384 4.188712 2.096886 11 C 6.590103 4.027512 5.337590 3.880310 1.349047 12 C 4.075908 3.055254 5.863395 2.437546 1.456303 13 C 4.046488 2.905305 4.900233 1.416958 2.530681 14 C 2.859197 3.032113 5.911151 2.457000 3.878132 15 C 3.743764 3.795710 5.636272 3.013193 5.113067 16 C 1.749523 4.279686 7.191767 2.948836 4.309891 17 C 1.724605 6.402968 9.563371 5.001642 5.968076 18 C 2.553970 6.427872 8.812588 4.108369 5.436421 19 C 8.210368 11.684022 12.281191 8.033641 9.358692 20 C 3.997837 7.723632 9.508116 4.792995 6.185833 21 C 4.713846 8.839366 10.879744 6.128578 7.209729 22 C 6.089853 10.068153 11.674189 7.018356 8.137254 23 C 6.786846 10.323942 11.244035 6.819495 8.181377 24 C 6.318829 9.393133 9.923890 5.650449 7.296000 25 C 5.002996 8.065010 8.985717 4.506613 6.249935 26 C 5.291616 2.385179 3.639719 2.371773 3.048696 27 C 6.452805 3.634511 2.356637 2.657409 3.701255 28 C 7.622101 4.080038 1.360674 4.040569 4.714591 29 C 7.880662 3.624507 2.361379 4.962967 5.190255 30 C 6.966853 2.347831 3.619145 4.815335 4.744165 31 C 5.645954 1.367643 4.073456 3.703209 3.709782 32 H 8.021710 6.958015 6.957584 4.925782 3.137504 33 H 6.769403 3.408168 5.132825 4.348543 2.139162 34 H 4.126345 4.823692 5.735413 0.975873 3.328926 35 H 2.835745 2.326734 6.280851 3.369874 4.119946 36 H 2.452277 7.306519 10.640203 6.061188 6.876185 37 H 4.437247 8.866961 11.424132 6.637835 7.465912 38 H 6.780770 10.938600 12.728341 8.041773 8.994708 39 H 7.142274 9.817421 9.746919 5.827520 7.611741 40 H 4.953623 7.427398 7.963690 3.645508 5.723661 41 H 6.590477 4.525609 2.587849 2.257568 3.821474 42 H 8.913395 4.508635 2.604124 6.004740 6.157219 43 H 7.410147 2.555378 4.516273 5.784558 5.468819 44 H 4.106850 2.372115 6.214225 3.376120 2.075152 45 H 3.489156 3.897196 6.787773 2.719117 2.048254 46 H 4.242888 4.652621 5.507661 2.709230 5.284992 47 H 3.491162 4.361045 6.616647 3.993078 6.002437 48 H 4.633372 3.431497 4.934230 3.413670 5.307997 6 7 8 9 10 6 N 0.000000 7 N 2.260173 0.000000 8 N 4.590647 6.559961 0.000000 9 N 9.427632 11.547859 7.643666 0.000000 10 C 1.321593 1.362123 5.888828 10.254281 0.000000 11 C 2.208750 1.323864 5.770182 11.561385 2.098312 12 C 2.455142 3.617696 3.437347 10.159833 3.496590 13 C 3.369196 4.472104 3.013730 10.078864 4.370222 14 C 4.680643 5.948903 2.488183 10.073008 5.803824 15 C 5.857143 7.027305 3.185018 10.379097 6.912306 16 C 4.790318 6.489303 1.302959 8.904228 6.063460 17 C 6.096925 8.088125 2.309238 7.763984 7.410854 18 C 5.374475 7.483219 1.384419 6.867043 6.684265 19 C 8.493729 10.662294 6.503945 1.156793 9.398259 20 C 5.811656 8.037891 2.472240 5.393661 7.047228 21 C 6.745593 8.994320 3.749200 4.828647 7.939884 22 C 7.493783 9.750594 4.895057 3.506042 8.590994 23 C 7.428683 9.649456 5.107470 2.585229 8.441962 24 C 6.590146 8.763550 4.262984 3.506842 7.605356 25 C 5.731106 7.919725 2.878721 4.830669 6.867875 26 C 4.092532 4.437215 4.468864 11.410334 4.737532 27 C 4.479003 4.584261 5.217112 11.560758 4.891265 28 C 5.555245 5.160370 6.561199 12.867512 5.732037 29 C 6.241239 5.594491 7.248064 13.972307 6.386458 30 C 5.970583 5.468850 6.735104 13.859383 6.268205 31 C 4.962743 4.906296 5.415193 12.646908 5.489562 32 H 2.101370 2.154574 6.523341 10.015746 1.079515 33 H 3.237644 2.146745 6.245277 12.479033 3.154520 34 H 3.399569 5.163306 1.948230 8.208906 4.548665 35 H 5.119878 6.145861 3.324187 10.963360 6.177995 36 H 6.946213 8.956267 3.352010 7.722569 8.241976 37 H 7.106476 9.310683 4.094207 5.627676 8.320420 38 H 8.327456 10.571455 5.851763 3.490985 9.395235 39 H 6.844125 8.912586 4.896970 3.492869 7.748682 40 H 5.295107 7.377238 2.529636 5.639683 6.409509 41 H 4.283981 4.672871 4.958655 10.748457 4.719025 42 H 7.184864 6.319901 8.317215 14.967287 7.208870 43 H 6.757468 6.119061 7.497764 14.777894 7.020140 44 H 3.262799 3.960650 4.122071 11.073731 4.122995 45 H 2.527106 4.190796 2.830312 9.329445 3.757212 46 H 5.814959 7.119954 3.012854 9.658985 6.862042 47 H 6.742881 7.996573 3.474350 10.549842 7.856973 48 H 6.191749 7.030814 4.193266 11.344896 7.107929 11 12 13 14 15 11 C 0.000000 12 C 2.537973 0.000000 13 C 3.421877 1.562254 0.000000 14 C 4.825860 2.552715 1.575917 0.000000 15 C 5.948644 3.942637 2.589673 1.542323 0.000000 16 C 5.494048 2.989562 2.541611 1.510712 2.495688 17 C 7.253967 4.811142 4.844259 3.930315 4.699133 18 C 6.770208 4.444363 4.313229 3.687703 4.368289 19 C 10.594249 9.085183 8.999663 8.947598 9.284303 20 C 7.530151 5.449683 5.337230 4.953576 5.497931 21 C 8.550730 6.519238 6.599070 6.174584 6.785074 22 C 9.454854 7.607482 7.669280 7.373316 7.901232 23 C 9.459935 7.791413 7.698836 7.571315 7.956903 24 C 8.549470 6.924568 6.652744 6.619622 6.898680 25 C 7.542980 5.711369 5.389902 5.255010 5.590367 26 C 3.350266 2.539856 1.532880 2.558294 3.016527 27 C 3.797274 3.607857 2.544222 3.646465 3.699094 28 C 4.458829 4.750530 3.816395 4.790039 4.675814 29 C 4.754160 5.124215 4.369412 5.152680 5.102337 30 C 4.397529 4.435751 3.865034 4.448136 4.628488 31 C 3.695684 3.148492 2.576577 3.151954 3.611634 32 H 3.140533 4.482112 5.302220 6.717401 7.783719 33 H 1.078602 2.874625 3.610878 4.885301 5.940748 34 H 4.491819 2.708309 1.945573 2.483393 3.096171 35 H 4.910485 2.729340 2.171679 1.090693 2.152072 36 H 8.154983 5.756820 5.896919 4.962830 5.698180 37 H 8.796092 6.683764 6.900102 6.347756 7.061677 38 H 10.302814 8.476118 8.634380 8.303539 8.873764 39 H 8.792681 7.367847 6.982617 7.088708 7.239961 40 H 6.966468 5.200230 4.659790 4.629714 4.831594 41 H 4.097831 3.844450 2.737158 3.888111 3.870104 42 H 5.585026 6.171288 5.451317 6.201069 6.061170 43 H 5.029871 5.117451 4.713042 5.120783 5.329266 44 H 2.731320 1.089088 2.194312 2.804687 4.224644 45 H 3.309357 1.088397 2.179418 2.740727 4.202880 46 H 6.181788 4.280530 2.836419 2.184221 1.090862 47 H 6.880603 4.721188 3.533001 2.171822 1.091738 48 H 5.921831 4.258159 2.851551 2.182100 1.091048 16 17 18 19 20 16 C 0.000000 17 C 2.442659 0.000000 18 C 2.237617 1.371164 0.000000 19 C 7.756781 6.620876 5.710255 0.000000 20 C 3.607354 2.539309 1.473456 4.236870 0.000000 21 C 4.740105 3.028035 2.508254 3.720248 1.405082 22 C 5.996509 4.408761 3.781480 2.454131 2.428798 23 C 6.344763 5.217413 4.281828 1.428436 2.808434 24 C 5.556023 4.956280 3.773785 2.453941 2.429029 25 C 4.170254 3.776046 2.494965 3.721487 1.404140 26 C 3.892513 6.283482 5.801819 10.359707 6.816872 27 C 4.896777 7.269202 6.589405 10.575577 7.409476 28 C 6.148846 8.560258 7.938054 11.903287 8.783749 29 C 6.612429 9.035593 8.599845 12.968733 9.597211 30 C 5.911022 8.271023 8.020040 12.804270 9.156396 31 C 4.572315 6.911471 6.672483 11.571045 7.834344 32 H 6.857761 8.018421 7.210433 9.248494 7.372921 33 H 5.760698 7.659519 7.302310 11.482372 8.205052 34 H 2.441477 4.206059 3.200284 7.152030 3.819341 35 H 2.116652 4.264219 4.338428 9.824064 5.713809 36 H 3.498481 1.078017 2.214307 6.619042 2.944544 37 H 4.852629 2.735582 2.734997 4.581074 2.163919 38 H 6.882389 5.065321 4.651397 2.677548 3.408909 39 H 6.192251 5.894464 4.640173 2.677710 3.409185 40 H 3.792150 4.053761 2.698192 4.590494 2.153066 41 H 4.911937 7.163339 6.307370 9.806226 6.939820 42 H 7.674189 10.100198 9.672579 13.979782 10.662714 43 H 6.558385 8.836891 8.726117 13.704480 9.938023 44 H 3.378891 5.134680 5.040414 9.981368 6.188128 45 H 2.578023 3.953796 3.602200 8.242645 4.570733 46 H 2.786728 4.830012 4.218099 8.601400 5.111827 47 H 2.699570 4.505906 4.409609 9.446449 5.593151 48 H 3.448955 5.729986 5.424172 10.265838 6.546962 21 22 23 24 25 21 C 0.000000 22 C 1.385741 0.000000 23 C 2.414557 1.404086 0.000000 24 C 2.789990 2.427325 1.402524 0.000000 25 C 2.415156 2.790304 2.414785 1.387384 0.000000 26 C 8.108224 9.151921 9.098662 7.973312 6.756271 27 C 8.757739 9.666900 9.413889 8.176704 7.087254 28 C 10.136409 11.045081 10.765931 9.505756 8.441390 29 C 10.917033 11.924921 11.769111 10.560365 9.414625 30 C 10.413404 11.522277 11.528985 10.412952 9.176498 31 C 9.065333 10.198338 10.267462 9.204187 7.935403 32 H 8.173493 8.667427 8.426028 7.646705 7.088870 33 H 9.255246 10.241080 10.298886 9.368774 8.284706 34 H 5.163711 6.059364 5.899650 4.767925 3.569984 35 H 6.824584 8.095637 8.424089 7.559758 6.181271 36 H 2.925598 4.251990 5.287400 5.304530 4.307549 37 H 1.082603 2.128979 3.388440 3.872423 3.402886 38 H 2.144721 1.082631 2.159172 3.408697 3.872922 39 H 3.872770 3.409008 2.157751 1.082782 2.146331 40 H 3.396459 3.871819 3.393477 2.139089 1.081522 41 H 8.302759 9.097487 8.715212 7.428677 6.440998 42 H 11.989784 12.986091 12.800337 11.570643 10.447530 43 H 11.151230 12.312401 12.400303 11.327990 10.058435 44 H 7.180425 8.348982 8.656230 7.857465 6.604816 45 H 5.541309 6.646392 6.932613 6.187342 4.983935 46 H 6.461958 7.449781 7.337188 6.186136 4.959144 47 H 6.779157 7.936374 8.104553 7.150008 5.841855 48 H 7.850302 8.953906 8.960495 7.850333 6.568987 26 27 28 29 30 26 C 0.000000 27 C 1.398773 0.000000 28 C 2.409334 1.384228 0.000000 29 C 2.836614 2.433021 1.384254 0.000000 30 C 2.450337 2.787785 2.377006 1.392176 0.000000 31 C 1.396009 2.376558 2.712829 2.395049 1.384528 32 H 5.713116 5.733634 6.547789 7.286633 7.270580 33 H 3.181218 3.723707 4.137797 4.128786 3.633142 34 H 3.209552 3.611847 4.993215 5.888873 5.653521 35 H 2.794556 4.077842 5.037853 5.107303 4.151549 36 H 7.332081 8.341295 9.627563 10.072180 9.262336 37 H 8.424047 9.214200 10.581802 11.251929 10.624919 38 H 10.135500 10.695667 12.077146 12.929402 12.481505 39 H 8.182907 8.201784 9.475608 10.620192 10.614374 40 H 5.922614 6.138429 7.469680 8.489807 8.342169 41 H 2.150520 1.080292 2.142749 3.403278 3.867888 42 H 3.918616 3.408230 2.149176 1.082180 2.163993 43 H 3.415609 3.869734 3.373191 2.162242 1.082454 44 H 2.780808 4.034324 4.981812 5.057587 4.123281 45 H 3.477824 4.498648 5.727179 6.170525 5.473242 46 H 3.353916 3.696365 4.753753 5.442624 5.215029 47 H 4.021144 4.760924 5.658755 5.963707 5.390291 48 H 2.682261 3.235444 3.954783 4.239693 3.825490 31 32 33 34 35 31 C 0.000000 32 H 6.529610 0.000000 33 H 3.118962 4.167190 0.000000 34 H 4.457179 5.195461 5.043329 0.000000 35 H 2.877799 7.161730 4.772931 3.484938 0.000000 36 H 7.904032 8.798836 8.567373 5.246250 5.201886 37 H 9.252378 8.612065 9.440491 5.699931 6.845837 38 H 11.140691 9.428362 11.094651 7.085298 8.963816 39 H 9.483396 7.710638 9.634573 5.041997 8.091819 40 H 7.160118 6.697512 7.669289 2.765996 5.639384 41 H 3.365627 5.424891 4.287944 3.167965 4.554287 42 H 3.387510 8.065247 4.896091 6.939187 6.113588 43 H 2.136494 8.040656 4.125320 6.576922 4.622606 44 H 2.871884 5.155836 2.705345 3.676562 2.534890 45 H 4.145006 4.605024 3.803269 2.591525 3.017000 46 H 4.249900 7.633313 6.320850 2.696812 3.065876 47 H 4.416351 8.728041 6.839068 3.906049 2.495790 48 H 3.043684 8.022781 5.753278 3.767545 2.478106 36 37 38 39 40 36 H 0.000000 37 H 2.287973 0.000000 38 H 4.702126 2.449379 0.000000 39 H 6.319662 4.955183 4.304343 0.000000 40 H 4.787326 4.300793 4.954441 2.465197 0.000000 41 H 8.237067 8.867572 10.146745 7.353537 5.448869 42 H 11.133289 12.331507 13.996420 11.588435 9.502602 43 H 9.779515 11.281728 13.241904 11.580503 9.264540 44 H 6.011505 7.205010 9.165154 8.361507 6.142126 45 H 4.847199 5.659123 7.473287 6.740923 4.642753 46 H 5.841738 6.894198 8.467942 6.413549 4.097520 47 H 5.398350 6.957771 8.855127 7.572868 5.206683 48 H 6.725193 8.129638 9.937501 8.115080 5.742765 41 42 43 44 45 41 H 0.000000 42 H 4.286896 0.000000 43 H 4.949964 2.519559 0.000000 44 H 4.510945 6.058568 4.603686 0.000000 45 H 4.567307 7.228929 6.130466 1.765237 0.000000 46 H 3.563342 6.389537 6.037173 4.794905 4.460453 47 H 4.950870 6.872602 5.954590 4.885655 4.839736 48 H 3.620055 5.131909 4.504948 4.413014 4.754916 46 47 48 46 H 0.000000 47 H 1.770563 0.000000 48 H 1.772535 1.766951 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): 0.2258048 0.0705589 0.0648405 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 3100.7418574393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 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-106576.chk" B after Tr= -0.002785 -0.001890 0.002688 Rot= 1.000000 0.000083 -0.000053 0.000055 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2432 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2758 2611. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482554 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033598 0.000007788 -0.000009356 2 9 0.000017875 -0.000014226 0.000002769 3 9 0.000087878 -0.000029490 -0.000067664 4 8 0.000058436 0.000028480 -0.000048636 5 7 -0.000056144 0.000025712 -0.000026097 6 7 0.000003594 0.000023129 -0.000000734 7 7 0.000055410 -0.000041795 0.000073190 8 7 -0.000037992 0.000024002 -0.000030842 9 7 -0.000078251 0.000065271 -0.000084226 10 6 0.000059624 0.000069322 -0.000041902 11 6 -0.000113872 -0.000133332 0.000041007 12 6 0.000016469 -0.000035671 -0.000029086 13 6 -0.000155780 -0.000005889 -0.000006606 14 6 0.000200253 0.000060798 0.000010487 15 6 -0.000075215 -0.000006815 0.000015651 16 6 -0.000048346 -0.000049723 0.000018962 17 6 0.000005318 -0.000000174 -0.000001557 18 6 0.000017929 -0.000030755 0.000055810 19 6 0.000109783 -0.000109022 0.000124062 20 6 0.000034496 0.000003515 -0.000024649 21 6 0.000021552 -0.000028234 -0.000040927 22 6 0.000009351 0.000014899 -0.000081202 23 6 -0.000001031 0.000015376 -0.000011344 24 6 -0.000071339 0.000029447 0.000028559 25 6 -0.000044189 0.000023382 0.000021515 26 6 0.000035017 -0.000042244 0.000003151 27 6 0.000069303 -0.000049770 -0.000015745 28 6 -0.000217311 0.000079620 0.000101264 29 6 0.000128393 -0.000036355 -0.000072503 30 6 -0.000023527 -0.000003555 0.000059639 31 6 -0.000062446 0.000062368 -0.000036462 32 1 0.000013510 0.000002473 0.000007007 33 1 0.000024921 0.000031412 -0.000027859 34 1 -0.000024735 -0.000014550 0.000030732 35 1 -0.000005786 0.000064783 -0.000016077 36 1 -0.000009183 0.000000594 -0.000006973 37 1 -0.000009022 0.000006432 0.000015721 38 1 0.000014143 -0.000009253 0.000012589 39 1 0.000010079 -0.000004045 0.000006142 40 1 0.000006020 -0.000007986 -0.000001055 41 1 -0.000013151 0.000018159 0.000009170 42 1 -0.000006653 -0.000001863 0.000017920 43 1 -0.000015353 0.000003193 0.000005577 44 1 -0.000016611 0.000032129 -0.000003491 45 1 0.000021884 -0.000017117 0.000028070 46 1 0.000021649 0.000009321 0.000008343 47 1 0.000001502 -0.000018249 -0.000003267 48 1 0.000007953 -0.000011495 -0.000009077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217311 RMS 0.000050905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131755 RMS 0.000025326 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= -6.46D-07 DEPred=-6.00D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.76D-02 DXMaxT set to 3.98D-01 ITU= 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00232 0.00245 0.00374 0.00695 Eigenvalues --- 0.00832 0.01002 0.01281 0.01532 0.01579 Eigenvalues --- 0.01762 0.01830 0.01972 0.02039 0.02056 Eigenvalues --- 0.02113 0.02121 0.02146 0.02158 0.02159 Eigenvalues --- 0.02165 0.02185 0.02189 0.02194 0.02205 Eigenvalues --- 0.02228 0.02238 0.02259 0.02273 0.02285 Eigenvalues --- 0.02330 0.02428 0.02479 0.02513 0.02746 Eigenvalues --- 0.03688 0.04334 0.04514 0.04964 0.05118 Eigenvalues --- 0.05402 0.05486 0.05637 0.05784 0.06001 Eigenvalues --- 0.06850 0.08074 0.08639 0.09718 0.12857 Eigenvalues --- 0.15703 0.15937 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16030 0.16132 0.16439 0.16666 0.18192 Eigenvalues --- 0.18259 0.19519 0.21395 0.22039 0.22230 Eigenvalues --- 0.22392 0.22948 0.23333 0.23545 0.23741 Eigenvalues --- 0.24275 0.24540 0.24689 0.24969 0.25005 Eigenvalues --- 0.25051 0.25109 0.25504 0.25703 0.26591 Eigenvalues --- 0.26819 0.27155 0.28380 0.28958 0.29533 Eigenvalues --- 0.30118 0.32201 0.34120 0.34592 0.34717 Eigenvalues --- 0.34784 0.34881 0.35024 0.35244 0.35535 Eigenvalues --- 0.35641 0.35650 0.35673 0.35696 0.35781 Eigenvalues --- 0.35851 0.36000 0.36141 0.36245 0.37157 Eigenvalues --- 0.37609 0.37832 0.41361 0.41506 0.42170 Eigenvalues --- 0.42651 0.42938 0.43813 0.45192 0.46089 Eigenvalues --- 0.46324 0.46406 0.46727 0.47045 0.47163 Eigenvalues --- 0.48120 0.48577 0.48829 0.49381 0.50851 Eigenvalues --- 0.51388 0.52941 0.54002 0.56020 0.59424 Eigenvalues --- 0.63936 0.70393 1.34271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.98701456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56943 -0.44948 -0.22080 -0.03367 0.04732 RFO-DIIS coefs: 0.03216 0.04004 0.03552 -0.00680 -0.01371 Iteration 1 RMS(Cart)= 0.00360217 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30612 -0.00003 0.00027 -0.00016 0.00010 3.30622 R2 3.25903 0.00001 -0.00005 0.00001 -0.00004 3.25899 R3 2.58447 -0.00002 -0.00003 -0.00003 -0.00006 2.58441 R4 2.57130 0.00012 -0.00003 0.00021 0.00018 2.57148 R5 2.67766 0.00002 -0.00000 0.00012 0.00012 2.67778 R6 1.84413 0.00004 0.00003 0.00005 0.00008 1.84421 R7 2.57080 0.00005 0.00004 0.00004 0.00008 2.57088 R8 2.54933 -0.00008 -0.00003 -0.00010 -0.00012 2.54920 R9 2.75201 -0.00003 0.00001 0.00001 0.00002 2.75203 R10 2.49745 0.00003 -0.00005 0.00005 0.00000 2.49745 R11 2.57404 -0.00008 0.00004 -0.00010 -0.00006 2.57398 R12 2.50174 0.00008 -0.00001 0.00010 0.00009 2.50183 R13 2.46224 -0.00003 -0.00016 0.00003 -0.00013 2.46211 R14 2.61617 0.00002 0.00006 0.00002 0.00008 2.61626 R15 2.18602 -0.00013 -0.00001 -0.00004 -0.00005 2.18597 R16 2.03999 0.00001 0.00000 0.00001 0.00002 2.04000 R17 2.03826 0.00002 0.00001 0.00000 0.00001 2.03828 R18 2.95223 -0.00002 -0.00001 -0.00002 -0.00004 2.95220 R19 2.05808 0.00003 0.00004 0.00002 0.00006 2.05813 R20 2.05677 0.00003 0.00001 0.00001 0.00002 2.05680 R21 2.97805 -0.00013 -0.00007 -0.00025 -0.00033 2.97773 R22 2.89672 -0.00001 -0.00012 0.00006 -0.00006 2.89666 R23 2.91457 0.00002 -0.00001 0.00007 0.00006 2.91463 R24 2.85483 0.00001 0.00002 0.00001 0.00003 2.85486 R25 2.06111 0.00004 0.00004 0.00004 0.00008 2.06119 R26 2.06143 0.00001 0.00000 0.00003 0.00004 2.06147 R27 2.06309 0.00001 0.00003 -0.00002 0.00001 2.06309 R28 2.06178 0.00001 -0.00000 0.00000 0.00000 2.06179 R29 2.59112 0.00000 0.00000 0.00000 0.00001 2.59113 R30 2.03716 -0.00000 -0.00001 -0.00000 -0.00002 2.03714 R31 2.78443 -0.00002 -0.00001 -0.00002 -0.00003 2.78440 R32 2.69935 0.00006 0.00004 0.00004 0.00008 2.69943 R33 2.65522 -0.00003 -0.00002 0.00001 -0.00000 2.65522 R34 2.65344 -0.00006 -0.00004 -0.00001 -0.00006 2.65338 R35 2.61867 -0.00001 0.00001 -0.00002 -0.00001 2.61866 R36 2.04582 0.00002 0.00001 0.00001 0.00002 2.04585 R37 2.65334 -0.00004 -0.00006 0.00000 -0.00006 2.65328 R38 2.04588 0.00001 -0.00001 0.00002 0.00001 2.04589 R39 2.65039 -0.00004 -0.00004 -0.00001 -0.00005 2.65033 R40 2.62178 -0.00000 0.00002 -0.00001 0.00000 2.62178 R41 2.04616 0.00001 -0.00001 0.00002 0.00001 2.04617 R42 2.04378 0.00000 -0.00000 -0.00001 -0.00002 2.04376 R43 2.64330 0.00000 0.00003 -0.00001 0.00002 2.64332 R44 2.63808 0.00004 -0.00003 0.00008 0.00005 2.63812 R45 2.61581 -0.00002 -0.00004 -0.00001 -0.00005 2.61576 R46 2.04146 -0.00001 0.00000 -0.00003 -0.00002 2.04143 R47 2.61586 -0.00006 0.00002 -0.00009 -0.00007 2.61579 R48 2.63083 0.00006 -0.00001 0.00008 0.00007 2.63090 R49 2.04502 -0.00002 -0.00001 -0.00003 -0.00003 2.04499 R50 2.61638 -0.00003 0.00004 -0.00006 -0.00001 2.61637 R51 2.04554 0.00001 0.00001 0.00001 0.00001 2.04556 A1 1.55944 0.00001 -0.00005 0.00001 -0.00005 1.55940 A2 1.87378 -0.00003 -0.00014 -0.00006 -0.00019 1.87359 A3 1.90614 -0.00003 0.00001 -0.00002 -0.00001 1.90612 A4 2.11640 0.00004 -0.00021 0.00011 -0.00010 2.11630 A5 2.26062 -0.00001 0.00021 -0.00009 0.00012 2.26074 A6 1.79504 0.00004 -0.00003 0.00005 0.00001 1.79506 A7 1.79303 0.00004 -0.00005 0.00005 0.00001 1.79304 A8 1.96710 0.00002 0.00012 -0.00002 0.00010 1.96720 A9 2.00248 -0.00005 0.00005 -0.00007 -0.00002 2.00246 A10 2.12589 0.00003 0.00005 -0.00001 0.00004 2.12594 A11 2.15478 0.00002 -0.00010 0.00007 -0.00002 2.15476 A12 1.92807 -0.00000 0.00003 -0.00001 0.00001 1.92808 A13 2.14992 0.00005 -0.00003 0.00021 0.00019 2.15010 A14 2.20514 -0.00004 -0.00000 -0.00020 -0.00020 2.20494 A15 1.98779 -0.00001 -0.00007 -0.00003 -0.00010 1.98768 A16 1.89129 -0.00000 0.00008 0.00001 0.00009 1.89138 A17 1.85534 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D60 3.10807 -0.00001 -0.00040 -0.00026 -0.00066 3.10741 D61 -1.08255 -0.00001 -0.00035 -0.00034 -0.00069 -1.08324 D62 1.00071 0.00000 -0.00034 -0.00018 -0.00052 1.00019 D63 2.32217 -0.00001 0.00245 -0.00028 0.00217 2.32434 D64 -0.84544 -0.00001 0.00240 -0.00049 0.00191 -0.84353 D65 -1.78735 0.00001 0.00257 -0.00016 0.00241 -1.78494 D66 1.32822 0.00001 0.00252 -0.00037 0.00215 1.33037 D67 0.26958 0.00001 0.00262 -0.00021 0.00241 0.27199 D68 -2.89803 0.00001 0.00257 -0.00042 0.00215 -2.89588 D69 -0.00982 -0.00001 -0.00013 0.00004 -0.00009 -0.00991 D70 -3.13617 -0.00001 -0.00042 -0.00001 -0.00042 -3.13659 D71 3.11421 -0.00000 0.00042 -0.00010 0.00032 3.11453 D72 -0.01214 -0.00000 0.00013 -0.00014 -0.00001 -0.01215 D73 2.92922 0.00001 0.00265 0.00017 0.00282 2.93203 D74 -0.21571 0.00001 0.00276 0.00012 0.00288 -0.21284 D75 -0.22844 0.00001 0.00295 0.00022 0.00317 -0.22527 D76 2.90982 0.00001 0.00306 0.00017 0.00323 2.91305 D77 3.13084 0.00000 0.00024 0.00004 0.00028 3.13111 D78 -0.02310 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-0.00000 -0.00002 0.00001 -0.00000 -3.14158 D97 -0.00114 0.00000 -0.00000 0.00006 0.00006 -0.00108 D98 -3.13560 0.00000 -0.00007 0.00009 0.00002 -3.13558 D99 3.13824 0.00000 0.00004 0.00006 0.00010 3.13835 D100 0.00378 0.00000 -0.00003 0.00009 0.00006 0.00384 D101 -3.13309 -0.00000 0.00016 -0.00012 0.00004 -3.13305 D102 0.01058 -0.00001 0.00012 -0.00017 -0.00005 0.01053 D103 -0.00086 -0.00000 0.00002 -0.00006 -0.00005 -0.00091 D104 -3.14038 -0.00001 -0.00002 -0.00012 -0.00014 -3.14051 D105 -0.00662 -0.00000 -0.00020 0.00004 -0.00017 -0.00679 D106 3.13430 0.00000 -0.00017 0.00012 -0.00005 3.13425 D107 -3.13856 -0.00000 -0.00006 -0.00002 -0.00008 -3.13864 D108 0.00236 0.00000 -0.00003 0.00006 0.00004 0.00240 D109 3.14084 0.00000 -0.00002 0.00004 0.00003 3.14087 D110 -0.00097 0.00000 0.00002 0.00002 0.00004 -0.00093 D111 -0.00284 0.00000 0.00002 0.00010 0.00012 -0.00272 D112 3.13853 0.00001 0.00006 0.00008 0.00013 3.13867 D113 -3.14044 -0.00000 -0.00002 0.00001 -0.00001 -3.14045 D114 0.00079 0.00000 0.00003 -0.00002 0.00001 0.00080 D115 0.00137 -0.00000 -0.00006 0.00003 -0.00002 0.00135 D116 -3.14059 0.00000 -0.00001 0.00001 0.00000 -3.14058 D117 0.00008 0.00000 0.00005 -0.00004 0.00001 0.00009 D118 -3.14110 0.00000 0.00005 0.00002 0.00007 -3.14104 D119 -3.14114 -0.00000 -0.00000 -0.00001 -0.00001 -3.14116 D120 0.00086 0.00000 -0.00000 0.00005 0.00004 0.00090 D121 3.13894 0.00000 0.00002 0.00007 0.00009 3.13903 D122 -0.00200 -0.00000 -0.00001 -0.00001 -0.00002 -0.00202 D123 -0.00306 0.00000 0.00003 0.00001 0.00004 -0.00302 D124 3.13919 -0.00000 -0.00001 -0.00007 -0.00007 3.13912 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.021412 0.001800 NO RMS Displacement 0.003602 0.001200 NO Predicted change in Energy=-3.455722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936483 8.072192 6.760731 2 9 0 -1.994135 10.803418 2.727933 3 9 0 2.423877 9.279341 -0.057681 4 8 0 1.111732 8.451499 4.489096 5 7 0 1.109867 11.296123 5.055714 6 7 0 2.122927 11.107504 5.943945 7 7 0 2.626863 12.791926 4.523741 8 7 0 -0.481565 7.374867 6.520449 9 7 0 3.725005 4.036656 11.960003 10 6 0 3.004770 12.023214 5.582780 11 6 0 1.432632 12.306498 4.222218 12 6 0 -0.095118 10.479446 5.099310 13 6 0 -0.038459 9.218674 4.178536 14 6 0 -1.342263 8.363316 4.405307 15 6 0 -1.402010 7.130734 3.480086 16 6 0 -1.452525 7.922624 5.846116 17 6 0 -2.153388 7.342600 8.113005 18 6 0 -0.849821 7.041518 7.812735 19 6 0 2.955147 4.545591 11.262567 20 6 0 0.129946 6.406153 8.711289 21 6 0 -0.118926 6.281224 10.088498 22 6 0 0.800563 5.671759 10.927159 23 6 0 2.003481 5.173336 10.401863 24 6 0 2.267100 5.296518 9.029884 25 6 0 1.338383 5.906962 8.199414 26 6 0 0.087060 9.638419 2.709631 27 6 0 1.209022 9.266447 1.961674 28 6 0 1.318141 9.658854 0.638750 29 6 0 0.355487 10.417324 -0.004738 30 6 0 -0.767212 10.796179 0.726201 31 6 0 -0.875286 10.404932 2.049889 32 1 0 3.943897 12.144448 6.101154 33 1 0 0.781450 12.654098 3.435748 34 1 0 0.932684 7.984882 5.327321 35 1 0 -2.198914 9.001557 4.185071 36 1 0 -2.696457 7.169331 9.027967 37 1 0 -1.033216 6.672211 10.516586 38 1 0 0.596251 5.584891 11.986790 39 1 0 3.193608 4.913411 8.620941 40 1 0 1.544584 5.994150 7.141327 41 1 0 1.986183 8.671986 2.419541 42 1 0 0.477867 10.703059 -1.041298 43 1 0 -1.555135 11.389020 0.279613 44 1 0 -0.944739 11.106841 4.833424 45 1 0 -0.213039 10.164249 6.134386 46 1 0 -0.542110 6.479494 3.642815 47 1 0 -2.310487 6.559337 3.680278 48 1 0 -1.416597 7.434199 2.432190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960955 0.000000 3 F 8.756792 5.440706 0.000000 4 O 4.657493 4.275468 4.804189 0.000000 5 N 5.447363 3.911029 5.651622 2.900507 0.000000 6 N 5.956332 5.233106 6.281104 3.192720 1.360450 7 N 7.630913 5.341602 5.776581 4.597404 2.195837 8 N 2.563322 5.331605 7.439113 2.797164 4.478209 9 N 9.364475 12.795653 13.175864 9.062808 10.354130 10 C 7.231641 5.884480 6.299292 4.187706 2.096931 11 C 6.592614 4.029252 5.335146 3.877527 1.348981 12 C 4.077812 3.055266 5.863458 2.437501 1.456314 13 C 4.047308 2.905225 4.900236 1.417019 2.530590 14 C 2.859076 3.031933 5.911106 2.457008 3.877800 15 C 3.742136 3.795386 5.636463 3.013540 5.112983 16 C 1.749578 4.279648 7.191800 2.949004 4.309418 17 C 1.724583 6.403251 9.563599 5.002337 5.968769 18 C 2.554047 6.427796 8.812968 4.108809 5.435366 19 C 8.210649 11.683141 12.281639 8.033319 9.354132 20 C 3.997918 7.723225 9.508531 4.793147 6.183469 21 C 4.713834 8.839941 10.881153 6.130082 7.210274 22 C 6.089887 10.068345 11.675466 7.019433 8.136524 23 C 6.787080 10.323176 11.244469 6.819266 8.177309 24 C 6.319074 9.391414 9.923270 5.648676 7.288929 25 C 5.003250 8.063377 8.985035 4.504719 6.243246 26 C 5.292097 2.385148 3.639734 2.371756 3.049299 27 C 6.453093 3.634508 2.356657 2.657342 3.701688 28 C 7.622203 4.079937 1.360771 4.040479 4.715251 29 C 7.880881 3.624539 2.361365 4.962955 5.191295 30 C 6.967165 2.347833 3.619160 4.815322 4.745318 31 C 5.646436 1.367610 4.073485 3.703224 3.710800 32 H 8.022341 6.959684 6.960643 4.925217 3.137567 33 H 6.772917 3.410262 5.127436 4.345165 2.139215 34 H 4.127074 4.823612 5.735637 0.975916 3.327083 35 H 2.835798 2.326347 6.280789 3.369773 4.119597 36 H 2.452169 7.306865 10.640440 6.061981 6.877304 37 H 4.437209 8.868673 11.426449 6.640580 7.469571 38 H 6.780750 10.939358 12.730218 8.043543 8.995654 39 H 7.142569 9.814907 9.745373 5.824467 7.602094 40 H 4.954096 7.424933 7.961868 3.641463 5.713989 41 H 6.590776 4.525598 2.587872 2.257507 3.821444 42 H 8.913524 4.508655 2.604118 6.004712 6.158303 43 H 7.410422 2.555371 4.516309 5.784544 5.470101 44 H 4.109824 2.372001 6.213714 3.376162 2.075246 45 H 3.490868 3.896763 6.788083 2.719468 2.048110 46 H 4.241593 4.652065 5.507258 2.709279 5.284433 47 H 3.488522 4.361109 6.617021 3.993250 6.002315 48 H 4.631777 3.431130 4.934900 3.414412 5.308517 6 7 8 9 10 6 N 0.000000 7 N 2.260135 0.000000 8 N 4.587844 6.556957 0.000000 9 N 9.421066 11.539439 7.643797 0.000000 10 C 1.321595 1.362092 5.885651 10.245624 0.000000 11 C 2.208718 1.323912 5.767755 11.555023 2.098331 12 C 2.455114 3.617737 3.436188 10.157361 3.496608 13 C 3.369856 4.471156 3.013391 10.078105 4.370193 14 C 4.680333 5.948158 2.488305 10.073263 5.803275 15 C 5.857515 7.026388 3.186005 10.381165 6.912120 16 C 4.789247 6.488465 1.302891 8.904334 6.062315 17 C 6.096408 8.088805 2.309171 7.764288 7.410586 18 C 5.372322 7.481444 1.384463 6.867173 6.681906 19 C 8.487581 10.654651 6.504113 1.156768 9.390277 20 C 5.808000 8.034192 2.472273 5.393803 7.042979 21 C 6.745086 8.994171 3.749471 4.828708 7.939107 22 C 7.491888 9.748636 4.895256 3.506093 8.588475 23 C 7.423049 9.642813 5.107599 2.585244 8.434867 24 C 6.581137 8.753051 4.262858 3.506898 7.594414 25 C 5.722611 7.910340 2.878520 4.830739 6.857999 26 C 4.094356 4.436914 4.468706 11.409810 4.738699 27 C 4.481428 4.582954 5.217143 11.560599 4.892533 28 C 5.557999 5.159656 6.561243 12.867512 5.733964 29 C 6.243959 5.595088 7.248121 13.972173 6.388892 30 C 5.972828 5.470289 6.735003 13.858913 6.270552 31 C 4.964530 4.907416 5.414999 12.646263 5.491356 32 H 2.101405 2.154539 6.519926 10.005514 1.079523 33 H 3.237679 2.146690 6.243466 12.473481 3.154507 34 H 3.398186 5.159812 1.948274 8.208411 4.546089 35 H 5.119273 6.145707 3.324064 10.963240 6.177567 36 H 6.945996 8.957643 3.351961 7.723060 8.242177 37 H 7.109297 9.314573 4.094772 5.627634 8.323521 38 H 8.327423 10.571747 5.852059 3.490967 9.394909 39 H 6.832236 8.898271 4.896706 3.492910 7.734040 40 H 5.283425 7.364294 2.529258 5.639651 6.396157 41 H 4.286243 4.670336 4.958805 10.748498 4.719569 42 H 7.187727 6.320697 8.317294 14.967253 7.211550 43 H 6.759589 6.121265 7.497600 14.777301 7.022714 44 H 3.262489 3.961282 4.121676 11.071682 4.123093 45 H 2.526407 4.190931 2.828746 9.327025 3.756902 46 H 5.815161 7.117951 3.014322 9.661850 6.861243 47 H 6.742787 7.995876 3.475142 10.552010 7.856553 48 H 6.193046 7.030604 4.194242 11.347184 7.108711 11 12 13 14 15 11 C 0.000000 12 C 2.537997 0.000000 13 C 3.420624 1.562235 0.000000 14 C 4.825169 2.552454 1.575744 0.000000 15 C 5.947646 3.942554 2.589711 1.542356 0.000000 16 C 5.493589 2.989584 2.541683 1.510728 2.495544 17 C 7.255208 4.812342 4.844855 3.930243 4.698233 18 C 6.769152 4.444277 4.313435 3.687847 4.368607 19 C 10.588496 9.082978 8.999049 8.947893 9.286270 20 C 7.527471 5.448739 5.337085 4.953723 5.498854 21 C 8.551286 6.520554 6.600207 6.174975 6.785210 22 C 9.453862 7.607886 7.669973 7.373652 7.901825 23 C 9.454940 7.789480 7.698317 7.571570 7.958629 24 C 8.541066 6.920421 6.650901 6.619628 6.901230 25 C 7.535318 5.707291 5.388004 5.254977 5.592801 26 C 3.349199 2.539898 1.532848 2.558158 3.016524 27 C 3.794993 3.607895 2.544203 3.646374 3.699234 28 C 4.456946 4.750501 3.816308 4.789897 4.675875 29 C 4.753565 5.124276 4.369410 5.152650 5.102399 30 C 4.398012 4.435776 3.864999 4.448069 4.628427 31 C 3.696140 3.148521 2.576553 3.151866 3.611548 32 H 3.140559 4.482139 5.302431 6.716871 7.783705 33 H 1.078610 2.874877 3.609171 4.884774 5.939446 34 H 4.488604 2.707622 1.945526 2.483689 3.097200 35 H 4.910412 2.728726 2.171348 1.090737 2.152218 36 H 8.156904 5.758314 5.897605 4.962704 5.697023 37 H 8.800265 6.687447 6.902528 6.348471 7.061061 38 H 10.303791 8.477738 8.635744 8.303998 8.873934 39 H 8.781089 7.361952 6.979721 7.088550 7.243246 40 H 6.955534 5.193874 4.656362 4.629540 4.835176 41 H 4.094599 3.844462 2.737171 3.888071 3.870409 42 H 5.584550 6.171335 5.451299 6.201030 6.061217 43 H 5.031168 5.117465 4.712993 5.120697 5.329115 44 H 2.732150 1.089118 2.194401 2.805038 4.224932 45 H 3.309660 1.088410 2.179435 2.740114 4.202520 46 H 6.179749 4.280280 2.836155 2.184130 1.090882 47 H 6.880007 4.721098 3.533051 2.171972 1.091743 48 H 5.921284 4.258329 2.851902 2.182195 1.091050 16 17 18 19 20 16 C 0.000000 17 C 2.442626 0.000000 18 C 2.237675 1.371167 0.000000 19 C 7.756924 6.621189 5.710410 0.000000 20 C 3.607369 2.539388 1.473442 4.237036 0.000000 21 C 4.740304 3.027892 2.508256 3.720321 1.405080 22 C 5.996649 4.408742 3.781488 2.454177 2.428816 23 C 6.344871 5.217675 4.281941 1.428476 2.808561 24 C 5.555935 4.956595 3.773814 2.454012 2.429037 25 C 4.170140 3.776372 2.494990 3.721582 1.404111 26 C 3.892533 6.283856 5.802010 10.359322 6.816838 27 C 4.896793 7.269515 6.589693 10.575540 7.409655 28 C 6.148800 8.560434 7.938297 11.903392 8.783948 29 C 6.612483 9.035825 8.600100 12.968719 9.597369 30 C 5.911049 8.271249 8.020178 12.803938 9.156355 31 C 4.572351 6.911787 6.672600 11.570546 7.834218 32 H 6.856400 8.017617 7.207576 9.239072 7.367976 33 H 5.760847 7.661724 7.302062 11.477454 8.203207 34 H 2.441771 4.206709 3.200710 7.151659 3.819425 35 H 2.116664 4.264138 4.338404 9.823998 5.713699 36 H 3.498428 1.078009 2.214315 6.619523 2.944704 37 H 4.853106 2.735217 2.735111 4.581053 2.163985 38 H 6.882613 5.065202 4.651411 2.677505 3.408933 39 H 6.192056 5.894856 4.640189 2.677750 3.409174 40 H 3.791997 4.054315 2.698323 4.590494 2.153074 41 H 4.911993 7.163718 6.307765 9.806383 6.940152 42 H 7.674223 10.100369 9.672825 13.979858 10.662898 43 H 6.558382 8.837049 8.726177 13.704030 9.937887 44 H 3.379738 5.136730 5.041047 9.979629 6.187831 45 H 2.577655 3.954945 3.601915 8.240447 4.569612 46 H 2.786757 4.829469 4.218862 8.604151 5.113361 47 H 2.699167 4.504136 4.409449 9.448449 5.593768 48 H 3.448876 5.729128 5.424546 10.267998 6.547958 21 22 23 24 25 21 C 0.000000 22 C 1.385735 0.000000 23 C 2.414585 1.404055 0.000000 24 C 2.789879 2.427177 1.402496 0.000000 25 C 2.415048 2.790191 2.414818 1.387385 0.000000 26 C 8.109307 9.152664 9.098356 7.971843 6.754798 27 C 8.759010 9.667913 9.413900 8.175540 7.086061 28 C 10.137617 11.046093 10.766055 9.504821 8.440423 29 C 10.918141 11.925807 11.769140 10.559419 9.413690 30 C 10.414302 11.522897 11.528727 10.411747 9.175340 31 C 9.066216 10.198889 10.267053 9.202761 7.934023 32 H 8.172077 8.664098 8.417703 7.634348 7.077968 33 H 9.256526 10.240833 10.294752 9.361383 8.278075 34 H 5.164991 6.060213 5.899354 4.766229 3.568088 35 H 6.824735 8.095689 8.424008 7.559419 6.180933 36 H 2.925257 4.251918 5.287816 5.305123 4.308133 37 H 1.082616 2.128901 3.388409 3.872325 3.402848 38 H 2.144731 1.082639 2.159089 3.408546 3.872817 39 H 3.872663 3.408871 2.157696 1.082785 2.146320 40 H 3.396394 3.871696 3.393438 2.139011 1.081512 41 H 8.304223 9.098716 8.715408 7.427607 6.439871 42 H 11.990877 12.986997 12.800440 11.569820 10.446711 43 H 11.151972 12.312864 12.399936 11.326751 10.057268 44 H 7.182224 8.349839 8.654825 7.854046 6.601611 45 H 5.542719 6.646844 6.930623 6.183025 4.979532 46 H 6.462602 7.450965 7.339674 6.189637 4.962523 47 H 6.778316 7.936228 8.106234 7.153132 5.844864 48 H 7.850628 8.954692 8.962373 7.852953 6.571395 26 27 28 29 30 26 C 0.000000 27 C 1.398786 0.000000 28 C 2.409258 1.384203 0.000000 29 C 2.836643 2.433068 1.384218 0.000000 30 C 2.450343 2.787827 2.376942 1.392213 0.000000 31 C 1.396034 2.376610 2.712760 2.395088 1.384523 32 H 5.714701 5.735654 6.550620 7.289826 7.273410 33 H 3.178639 3.719125 4.133125 4.125718 3.632060 34 H 3.209606 3.611973 4.993341 5.889040 5.653613 35 H 2.794315 4.077707 5.037669 5.107236 4.151411 36 H 7.332512 8.341652 9.627756 10.072417 9.262577 37 H 8.426266 9.216518 10.583976 11.254005 10.626829 38 H 10.136866 10.697303 12.078754 12.930860 12.482685 39 H 8.180460 8.199593 9.473751 10.618396 10.612349 40 H 5.919881 6.135904 7.467585 8.487913 8.340127 41 H 2.150538 1.080279 2.142756 3.403308 3.867916 42 H 3.918629 3.408267 2.149183 1.082163 2.164012 43 H 3.415610 3.869782 3.373154 2.162296 1.082462 44 H 2.780534 4.033942 4.981223 5.057058 4.122779 45 H 3.477859 4.498870 5.727298 6.170584 5.473107 46 H 3.353430 3.695917 4.753238 5.442135 5.214506 47 H 4.021335 4.761196 5.659050 5.964129 5.390649 48 H 2.682637 3.236108 3.955288 4.240039 3.825573 31 32 33 34 35 31 C 0.000000 32 H 6.531706 0.000000 33 H 3.118353 4.167158 0.000000 34 H 4.457237 5.193093 5.040089 0.000000 35 H 2.877578 7.161234 4.773375 3.485007 0.000000 36 H 7.904388 8.798428 8.570380 5.246958 5.201754 37 H 9.254356 8.614701 9.445329 5.702310 6.846370 38 H 11.141823 9.427367 11.096320 7.086725 8.964005 39 H 9.481108 7.694164 9.624082 5.039210 8.091303 40 H 7.157758 6.683175 7.659542 2.761892 5.638947 41 H 3.365672 5.426317 4.282672 3.168148 4.554202 42 H 3.387527 8.068803 4.893123 6.939356 6.113526 43 H 2.136469 8.043654 4.125681 6.576987 4.622448 44 H 2.871509 5.155826 2.706886 3.676314 2.534864 45 H 4.144829 4.604608 3.804077 2.591076 3.015855 46 H 4.249410 7.632785 6.318261 2.697920 3.065917 47 H 4.416625 8.727625 6.838566 3.906800 2.496339 48 H 3.043752 8.023880 5.752033 3.768841 2.478150 36 37 38 39 40 36 H 0.000000 37 H 2.286807 0.000000 38 H 4.701809 2.449271 0.000000 39 H 6.320420 4.955087 4.304195 0.000000 40 H 4.788203 4.300836 4.954326 2.465063 0.000000 41 H 8.237499 8.870063 10.148612 7.351335 5.446198 42 H 11.133448 12.333523 13.997883 11.586808 9.500897 43 H 9.779677 11.283452 13.242899 11.578506 9.262612 44 H 6.013875 7.209168 9.167182 8.356421 6.136998 45 H 4.848681 5.663100 7.475032 6.734946 4.636042 46 H 5.840972 6.893987 8.468654 6.417939 4.102369 47 H 5.396188 6.955521 8.854197 7.577221 5.211513 48 H 6.724023 8.129273 9.937902 8.118436 5.746156 41 42 43 44 45 41 H 0.000000 42 H 4.286919 0.000000 43 H 4.949999 2.519613 0.000000 44 H 4.510616 6.057987 4.603194 0.000000 45 H 4.567658 7.228977 6.130224 1.765324 0.000000 46 H 3.563101 6.389035 6.036621 4.794998 4.460228 47 H 4.951174 6.873037 5.954907 4.886185 4.839145 48 H 3.620937 5.132208 4.504818 4.413261 4.754785 46 47 48 46 H 0.000000 47 H 1.770575 0.000000 48 H 1.772513 1.766961 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): 0.2258041 0.0705892 0.0648359 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 3100.8195186358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.000469 -0.001099 0.001408 Rot= 1.000000 0.000043 -0.000022 0.000001 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2769 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2597 2528. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482603 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000041868 -0.000005005 -0.000015019 2 9 0.000006350 -0.000002808 0.000002872 3 9 0.000049036 -0.000016353 -0.000038751 4 8 0.000024228 0.000017334 -0.000010004 5 7 -0.000032603 -0.000010312 -0.000018629 6 7 -0.000012773 0.000015415 0.000001935 7 7 0.000026169 -0.000033281 0.000065214 8 7 0.000007522 -0.000011585 -0.000018795 9 7 -0.000044883 0.000034261 -0.000050058 10 6 0.000058337 0.000058749 -0.000044927 11 6 -0.000074120 -0.000071259 0.000015888 12 6 0.000021651 0.000010648 -0.000009945 13 6 -0.000100528 -0.000018038 0.000014032 14 6 0.000138546 0.000044275 0.000003660 15 6 -0.000043360 -0.000005383 0.000007061 16 6 -0.000086704 -0.000008352 0.000021517 17 6 0.000005760 0.000000635 0.000022496 18 6 0.000003234 -0.000007945 0.000018419 19 6 0.000058601 -0.000057010 0.000068854 20 6 0.000016675 -0.000000935 -0.000015764 21 6 0.000014347 -0.000015845 -0.000013345 22 6 -0.000007293 0.000012374 -0.000043731 23 6 0.000008641 0.000002806 -0.000011670 24 6 -0.000041759 0.000015592 0.000015151 25 6 -0.000021206 0.000011997 0.000008900 26 6 0.000040711 -0.000028997 -0.000008034 27 6 0.000034594 -0.000033180 -0.000000004 28 6 -0.000129887 0.000051209 0.000043000 29 6 0.000079082 -0.000022628 -0.000035223 30 6 -0.000020145 -0.000001263 0.000043462 31 6 -0.000038406 0.000037887 -0.000039477 32 1 0.000007390 -0.000002968 0.000007995 33 1 0.000019146 0.000015357 -0.000018362 34 1 -0.000017265 -0.000002735 -0.000006699 35 1 -0.000003918 0.000026447 -0.000011730 36 1 -0.000007896 0.000001244 -0.000001737 37 1 -0.000002308 0.000002681 0.000007238 38 1 0.000006506 -0.000005701 0.000007799 39 1 0.000007312 -0.000003524 0.000000688 40 1 0.000003719 -0.000005004 -0.000001963 41 1 -0.000009455 0.000011343 0.000008384 42 1 -0.000001830 -0.000001582 0.000009788 43 1 -0.000009074 0.000002394 0.000004507 44 1 -0.000007728 0.000014563 0.000005079 45 1 0.000012062 -0.000012030 0.000012511 46 1 0.000012151 0.000007062 0.000005580 47 1 0.000003206 -0.000005645 -0.000000253 48 1 0.000006297 -0.000004905 -0.000007908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138546 RMS 0.000032020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080052 RMS 0.000015642 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= -4.84D-07 DEPred=-3.46D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.10D-02 DXMaxT set to 3.98D-01 ITU= 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00229 0.00250 0.00376 0.00686 Eigenvalues --- 0.00834 0.00992 0.01271 0.01547 0.01592 Eigenvalues --- 0.01762 0.01824 0.01949 0.02040 0.02055 Eigenvalues --- 0.02113 0.02121 0.02145 0.02158 0.02159 Eigenvalues --- 0.02160 0.02186 0.02190 0.02194 0.02205 Eigenvalues --- 0.02228 0.02237 0.02257 0.02274 0.02285 Eigenvalues --- 0.02331 0.02428 0.02477 0.02522 0.02750 Eigenvalues --- 0.03762 0.04329 0.04504 0.04995 0.05177 Eigenvalues --- 0.05397 0.05467 0.05600 0.05788 0.05984 Eigenvalues --- 0.06884 0.08088 0.08642 0.09715 0.12851 Eigenvalues --- 0.15572 0.15937 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16022 0.16060 0.16178 0.16638 0.17534 Eigenvalues --- 0.18192 0.19335 0.21128 0.22043 0.22170 Eigenvalues --- 0.22448 0.22955 0.23120 0.23502 0.23898 Eigenvalues --- 0.24206 0.24384 0.24689 0.24935 0.25004 Eigenvalues --- 0.25017 0.25124 0.25216 0.25532 0.25750 Eigenvalues --- 0.26877 0.27259 0.28318 0.28776 0.29487 Eigenvalues --- 0.30368 0.32172 0.34292 0.34598 0.34726 Eigenvalues --- 0.34812 0.34829 0.35063 0.35196 0.35525 Eigenvalues --- 0.35631 0.35647 0.35680 0.35707 0.35780 Eigenvalues --- 0.35792 0.35968 0.36142 0.36247 0.37116 Eigenvalues --- 0.37435 0.37786 0.41186 0.41480 0.42129 Eigenvalues --- 0.42179 0.42840 0.43946 0.45192 0.45959 Eigenvalues --- 0.46342 0.46410 0.46655 0.46740 0.47255 Eigenvalues --- 0.47963 0.48213 0.48954 0.49314 0.50600 Eigenvalues --- 0.51403 0.52015 0.53354 0.54302 0.59327 Eigenvalues --- 0.64212 0.65822 1.31317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.83972842D-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: 1.64857 -0.65535 -0.03990 0.20639 -0.15971 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00217872 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30622 -0.00004 0.00008 -0.00014 -0.00006 3.30616 R2 3.25899 0.00001 -0.00003 0.00002 -0.00001 3.25897 R3 2.58441 -0.00001 -0.00004 -0.00001 -0.00004 2.58437 R4 2.57148 0.00007 0.00010 0.00012 0.00021 2.57170 R5 2.67778 -0.00001 0.00007 0.00001 0.00008 2.67786 R6 1.84421 -0.00000 0.00004 -0.00001 0.00003 1.84425 R7 2.57088 0.00003 0.00004 0.00001 0.00005 2.57093 R8 2.54920 -0.00004 -0.00007 -0.00005 -0.00011 2.54909 R9 2.75203 -0.00003 0.00001 -0.00004 -0.00003 2.75201 R10 2.49745 0.00003 -0.00000 0.00005 0.00005 2.49750 R11 2.57398 -0.00006 -0.00002 -0.00008 -0.00011 2.57387 R12 2.50183 0.00005 0.00005 0.00005 0.00009 2.50193 R13 2.46211 0.00000 -0.00008 0.00003 -0.00004 2.46206 R14 2.61626 0.00001 0.00006 0.00001 0.00006 2.61632 R15 2.18597 -0.00008 -0.00002 -0.00003 -0.00005 2.18592 R16 2.04000 0.00001 0.00001 0.00001 0.00002 2.04002 R17 2.03828 0.00001 0.00001 0.00001 0.00001 2.03829 R18 2.95220 -0.00000 -0.00002 0.00001 -0.00001 2.95219 R19 2.05813 0.00001 0.00003 0.00002 0.00004 2.05818 R20 2.05680 0.00001 0.00001 0.00002 0.00003 2.05683 R21 2.97773 -0.00008 -0.00016 -0.00024 -0.00040 2.97733 R22 2.89666 0.00001 -0.00004 0.00003 -0.00001 2.89666 R23 2.91463 0.00001 0.00003 0.00002 0.00005 2.91468 R24 2.85486 0.00002 0.00002 0.00004 0.00006 2.85492 R25 2.06119 0.00002 0.00004 0.00002 0.00007 2.06126 R26 2.06147 0.00001 0.00002 0.00001 0.00003 2.06150 R27 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R28 2.06179 0.00001 -0.00000 0.00001 0.00001 2.06179 R29 2.59113 0.00000 0.00001 0.00001 0.00002 2.59115 R30 2.03714 0.00000 -0.00001 0.00001 -0.00000 2.03714 R31 2.78440 -0.00002 -0.00001 -0.00004 -0.00004 2.78436 R32 2.69943 0.00003 0.00003 0.00003 0.00007 2.69950 R33 2.65522 -0.00001 0.00001 -0.00002 -0.00001 2.65521 R34 2.65338 -0.00003 -0.00002 -0.00004 -0.00007 2.65332 R35 2.61866 -0.00001 -0.00001 -0.00002 -0.00003 2.61863 R36 2.04585 0.00001 0.00001 0.00000 0.00001 2.04586 R37 2.65328 -0.00001 -0.00003 -0.00001 -0.00004 2.65324 R38 2.04589 0.00001 0.00001 0.00001 0.00002 2.04591 R39 2.65033 -0.00002 -0.00003 -0.00002 -0.00005 2.65028 R40 2.62178 -0.00000 0.00001 0.00001 0.00001 2.62179 R41 2.04617 0.00001 0.00000 0.00001 0.00001 2.04618 R42 2.04376 0.00000 -0.00002 0.00001 -0.00001 2.04375 R43 2.64332 -0.00001 0.00001 -0.00002 -0.00001 2.64331 R44 2.63812 0.00004 0.00002 0.00007 0.00009 2.63821 R45 2.61576 0.00000 -0.00003 0.00000 -0.00003 2.61574 R46 2.04143 -0.00001 -0.00001 -0.00001 -0.00002 2.04141 R47 2.61579 -0.00004 -0.00003 -0.00007 -0.00010 2.61569 R48 2.63090 0.00004 0.00003 0.00006 0.00009 2.63099 R49 2.04499 -0.00001 -0.00002 -0.00002 -0.00003 2.04496 R50 2.61637 -0.00002 -0.00000 -0.00004 -0.00004 2.61633 R51 2.04556 0.00001 0.00001 0.00001 0.00001 2.04557 A1 1.55940 0.00002 -0.00003 0.00005 0.00002 1.55941 A2 1.87359 -0.00003 -0.00009 -0.00009 -0.00018 1.87341 A3 1.90612 -0.00002 -0.00001 0.00001 0.00000 1.90613 A4 2.11630 0.00003 -0.00006 0.00005 -0.00001 2.11628 A5 2.26074 -0.00001 0.00007 -0.00006 0.00001 2.26075 A6 1.79506 0.00003 0.00001 -0.00001 0.00000 1.79506 A7 1.79304 0.00003 0.00000 0.00002 0.00003 1.79307 A8 1.96720 0.00000 0.00007 -0.00002 0.00005 1.96726 A9 2.00246 -0.00004 -0.00001 -0.00001 -0.00002 2.00244 A10 2.12594 0.00001 0.00003 -0.00004 -0.00001 2.12593 A11 2.15476 0.00002 -0.00002 0.00005 0.00003 2.15479 A12 1.92808 -0.00001 0.00001 -0.00001 -0.00001 1.92808 A13 2.15010 0.00003 0.00009 0.00015 0.00023 2.15034 A14 2.20494 -0.00003 -0.00010 -0.00013 -0.00023 2.20471 A15 1.98768 -0.00001 -0.00006 0.00002 -0.00005 1.98763 A16 1.89138 -0.00000 0.00005 -0.00002 0.00002 1.89140 A17 1.85513 -0.00000 -0.00010 -0.00004 -0.00015 1.85498 A18 1.92762 0.00000 0.00006 0.00006 0.00012 1.92774 A19 1.90787 0.00000 0.00002 -0.00004 -0.00002 1.90786 A20 1.89070 0.00000 0.00004 0.00003 0.00007 1.89076 A21 1.91473 -0.00001 -0.00004 -0.00007 -0.00011 1.91462 A22 1.92430 0.00001 0.00008 -0.00003 0.00005 1.92435 A23 1.86691 -0.00001 -0.00002 -0.00011 -0.00013 1.86678 A24 1.89996 -0.00000 -0.00007 0.00005 -0.00001 1.89994 A25 1.92494 0.00002 0.00003 0.00016 0.00018 1.92512 A26 1.93297 -0.00001 0.00002 0.00000 0.00002 1.93299 A27 1.96008 0.00001 0.00010 0.00002 0.00012 1.96021 A28 1.93477 0.00003 0.00013 0.00008 0.00021 1.93498 A29 1.87880 -0.00002 -0.00015 -0.00008 -0.00023 1.87856 A30 1.91364 -0.00004 -0.00010 -0.00014 -0.00024 1.91340 A31 1.89239 0.00001 0.00006 0.00003 0.00008 1.89247 A32 1.88172 0.00001 -0.00004 0.00009 0.00005 1.88177 A33 1.93592 -0.00002 -0.00009 -0.00011 -0.00020 1.93572 A34 1.91824 0.00001 0.00008 0.00004 0.00012 1.91837 A35 1.93306 0.00001 0.00004 0.00006 0.00010 1.93316 A36 1.89245 0.00000 -0.00001 0.00000 -0.00001 1.89244 A37 1.89637 -0.00000 -0.00003 -0.00004 -0.00007 1.89631 A38 1.88658 -0.00000 -0.00000 0.00005 0.00005 1.88663 A39 1.97955 -0.00000 -0.00001 0.00000 -0.00001 1.97954 A40 2.13594 0.00004 -0.00017 0.00018 0.00002 2.13596 A41 2.16743 -0.00003 0.00018 -0.00019 -0.00001 2.16742 A42 1.93144 -0.00001 0.00008 -0.00006 0.00002 1.93146 A43 2.09991 -0.00000 -0.00009 -0.00002 -0.00011 2.09979 A44 2.25172 0.00002 0.00002 0.00007 0.00009 2.25181 A45 1.98714 -0.00000 -0.00010 0.00002 -0.00008 1.98706 A46 2.09000 -0.00001 0.00001 -0.00003 -0.00002 2.08998 A47 2.20596 0.00001 0.00009 0.00001 0.00010 2.20606 A48 2.11566 -0.00000 0.00002 -0.00001 0.00002 2.11567 A49 2.09818 0.00001 0.00006 0.00002 0.00008 2.09826 A50 2.06935 -0.00001 -0.00008 -0.00001 -0.00010 2.06925 A51 2.11155 0.00000 0.00003 0.00001 0.00004 2.11159 A52 2.10024 0.00000 0.00007 -0.00000 0.00007 2.10031 A53 2.07133 -0.00001 -0.00010 -0.00001 -0.00011 2.07122 A54 2.09230 0.00001 0.00005 0.00002 0.00007 2.09237 A55 2.09719 0.00000 0.00001 0.00001 0.00002 2.09721 A56 2.09367 -0.00001 -0.00005 -0.00004 -0.00009 2.09358 A57 2.09595 0.00001 0.00003 0.00002 0.00005 2.09600 A58 2.09763 0.00002 0.00005 0.00003 0.00009 2.09771 A59 2.08960 -0.00003 -0.00008 -0.00005 -0.00013 2.08947 A60 2.09253 0.00002 0.00004 0.00004 0.00009 2.09262 A61 2.09349 -0.00001 -0.00002 -0.00004 -0.00006 2.09343 A62 2.09716 -0.00000 -0.00002 -0.00001 -0.00003 2.09713 A63 2.11102 -0.00000 0.00004 -0.00001 0.00003 2.11104 A64 2.08528 0.00001 0.00004 0.00002 0.00006 2.08535 A65 2.08686 -0.00000 -0.00008 -0.00001 -0.00009 2.08677 A66 2.10050 -0.00000 0.00000 -0.00004 -0.00003 2.10046 A67 2.14930 -0.00000 -0.00002 0.00002 -0.00000 2.14930 A68 2.03335 0.00001 0.00002 0.00002 0.00004 2.03338 A69 2.09311 -0.00002 -0.00005 -0.00007 -0.00011 2.09300 A70 2.09063 -0.00000 0.00002 -0.00001 0.00000 2.09063 A71 2.09944 0.00002 0.00003 0.00008 0.00011 2.09955 A72 2.06477 -0.00001 -0.00003 -0.00004 -0.00007 2.06470 A73 2.07146 -0.00002 -0.00004 -0.00006 -0.00010 2.07136 A74 2.14696 0.00003 0.00007 0.00010 0.00017 2.14713 A75 2.05540 -0.00001 -0.00004 -0.00004 -0.00009 2.05532 A76 2.10751 0.00001 0.00005 0.00002 0.00007 2.10758 A77 2.12027 0.00001 -0.00000 0.00002 0.00002 2.12029 A78 2.08059 -0.00000 0.00001 -0.00000 0.00001 2.08060 A79 2.11697 0.00001 0.00001 0.00002 0.00003 2.11700 A80 2.08563 -0.00001 -0.00002 -0.00002 -0.00004 2.08558 A81 2.08247 -0.00001 -0.00002 -0.00000 -0.00002 2.08245 A82 2.04376 0.00001 0.00003 0.00001 0.00004 2.04380 A83 2.15696 -0.00000 -0.00001 -0.00001 -0.00002 2.15694 A84 3.14096 0.00001 -0.00001 0.00006 0.00005 3.14101 A85 3.14245 -0.00001 0.00007 -0.00033 -0.00026 3.14219 D1 -0.00108 0.00000 -0.00023 0.00021 -0.00002 -0.00110 D2 3.11683 0.00000 -0.00036 0.00029 -0.00007 3.11676 D3 0.00614 -0.00000 0.00018 -0.00021 -0.00003 0.00611 D4 -3.12002 0.00000 -0.00016 -0.00005 -0.00022 -3.12023 D5 1.31476 0.00000 -0.00067 0.00089 0.00022 1.31498 D6 -0.77750 0.00000 -0.00062 0.00089 0.00028 -0.77723 D7 -2.88049 0.00001 -0.00068 0.00098 0.00030 -2.88019 D8 -0.00390 -0.00000 0.00008 -0.00007 0.00001 -0.00389 D9 -3.13829 -0.00000 -0.00044 0.00013 -0.00031 -3.13860 D10 0.00371 -0.00000 -0.00006 -0.00008 -0.00014 0.00357 D11 -3.12734 -0.00000 -0.00001 -0.00007 -0.00008 -3.12742 D12 3.13732 -0.00000 0.00052 -0.00030 0.00022 3.13754 D13 0.00628 -0.00001 0.00057 -0.00029 0.00028 0.00656 D14 -1.61665 -0.00001 -0.00083 -0.00074 -0.00157 -1.61821 D15 2.51390 -0.00001 -0.00089 -0.00081 -0.00170 2.51220 D16 0.48499 -0.00001 -0.00091 -0.00081 -0.00171 0.48328 D17 1.53376 -0.00001 -0.00146 -0.00050 -0.00196 1.53180 D18 -0.61889 -0.00001 -0.00153 -0.00057 -0.00210 -0.62098 D19 -2.64779 -0.00001 -0.00154 -0.00057 -0.00211 -2.64990 D20 0.00296 0.00000 -0.00007 0.00019 0.00012 0.00308 D21 3.13752 -0.00000 -0.00004 -0.00007 -0.00011 3.13742 D22 -0.00084 -0.00000 0.00004 -0.00024 -0.00020 -0.00104 D23 -3.13527 0.00000 0.00000 0.00003 0.00003 -3.13524 D24 -0.00176 0.00000 0.00001 0.00018 0.00020 -0.00157 D25 3.12887 0.00001 -0.00004 0.00018 0.00014 3.12901 D26 -0.00431 -0.00000 0.00021 -0.00015 0.00007 -0.00424 D27 -3.12172 -0.00000 0.00036 -0.00024 0.00012 -3.12160 D28 0.00930 0.00000 -0.00007 -0.00002 -0.00010 0.00921 D29 3.13707 0.00000 0.00009 0.00002 0.00011 3.13718 D30 0.95390 -0.00000 -0.00052 -0.00001 -0.00054 0.95337 D31 3.06096 0.00000 -0.00049 -0.00007 -0.00055 3.06041 D32 -1.09815 0.00000 -0.00049 0.00007 -0.00041 -1.09857 D33 3.08671 -0.00001 -0.00047 0.00001 -0.00045 3.08626 D34 -1.08941 0.00000 -0.00043 -0.00004 -0.00047 -1.08988 D35 1.03466 -0.00000 -0.00043 0.00010 -0.00033 1.03432 D36 -1.11787 -0.00000 -0.00037 0.00006 -0.00031 -1.11818 D37 0.98919 0.00001 -0.00033 0.00000 -0.00032 0.98887 D38 3.11326 0.00000 -0.00033 0.00015 -0.00019 3.11308 D39 -1.09037 0.00001 -0.00016 0.00004 -0.00012 -1.09050 D40 1.05692 -0.00001 -0.00013 -0.00007 -0.00019 1.05673 D41 3.11106 0.00000 -0.00019 0.00004 -0.00015 3.11091 D42 3.09164 0.00001 -0.00012 0.00011 -0.00001 3.09164 D43 -1.04425 -0.00000 -0.00009 0.00001 -0.00007 -1.04432 D44 1.00989 0.00001 -0.00016 0.00012 -0.00003 1.00986 D45 0.97247 0.00000 -0.00012 -0.00012 -0.00024 0.97222 D46 3.11976 -0.00002 -0.00009 -0.00022 -0.00031 3.11945 D47 -1.10928 -0.00001 -0.00016 -0.00011 -0.00027 -1.10955 D48 -0.01675 0.00000 -0.00003 0.00021 0.00018 -0.01657 D49 3.13494 0.00000 0.00004 0.00009 0.00013 3.13507 D50 2.06459 -0.00000 -0.00008 0.00015 0.00007 2.06467 D51 -1.06690 -0.00000 -0.00000 0.00002 0.00002 -1.06687 D52 -2.11420 0.00000 -0.00013 0.00032 0.00019 -2.11401 D53 1.03749 0.00000 -0.00006 0.00020 0.00014 1.03763 D54 1.03363 0.00001 -0.00025 -0.00009 -0.00033 1.03329 D55 3.12616 0.00001 -0.00026 -0.00013 -0.00039 3.12577 D56 -1.07359 0.00002 -0.00018 -0.00001 -0.00019 -1.07378 D57 -1.12550 -0.00001 -0.00041 -0.00011 -0.00052 -1.12603 D58 0.96703 -0.00002 -0.00042 -0.00015 -0.00057 0.96646 D59 3.05046 -0.00000 -0.00034 -0.00003 -0.00037 3.05009 D60 3.10741 -0.00001 -0.00033 -0.00016 -0.00049 3.10692 D61 -1.08324 -0.00001 -0.00035 -0.00020 -0.00055 -1.08379 D62 1.00019 0.00000 -0.00027 -0.00008 -0.00034 0.99984 D63 2.32434 -0.00001 0.00119 -0.00064 0.00055 2.32489 D64 -0.84353 -0.00001 0.00103 -0.00054 0.00050 -0.84303 D65 -1.78494 0.00000 0.00133 -0.00065 0.00069 -1.78426 D66 1.33037 -0.00000 0.00118 -0.00055 0.00063 1.33101 D67 0.27199 -0.00000 0.00132 -0.00064 0.00068 0.27267 D68 -2.89588 -0.00000 0.00117 -0.00054 0.00063 -2.89525 D69 -0.00991 -0.00000 -0.00010 0.00018 0.00008 -0.00983 D70 -3.13659 -0.00000 -0.00028 0.00013 -0.00015 -3.13674 D71 3.11453 -0.00000 0.00028 0.00000 0.00028 3.11482 D72 -0.01215 -0.00000 0.00010 -0.00004 0.00006 -0.01209 D73 2.93203 0.00000 0.00267 0.00014 0.00281 2.93484 D74 -0.21284 0.00000 0.00269 0.00017 0.00286 -0.20997 D75 -0.22527 0.00000 0.00285 0.00019 0.00304 -0.22222 D76 2.91305 0.00000 0.00287 0.00022 0.00309 2.91615 D77 3.13111 0.00000 0.00020 0.00001 0.00021 3.13133 D78 -0.02279 -0.00000 0.00029 -0.00001 0.00028 -0.02251 D79 -0.00726 0.00000 0.00018 -0.00002 0.00016 -0.00710 D80 3.12203 -0.00000 0.00027 -0.00004 0.00023 3.12225 D81 -3.13270 -0.00000 -0.00017 -0.00003 -0.00020 -3.13289 D82 0.00182 -0.00000 -0.00013 -0.00003 -0.00017 0.00165 D83 0.00570 -0.00000 -0.00015 0.00001 -0.00015 0.00556 D84 3.14022 -0.00000 -0.00011 -0.00000 -0.00012 3.14010 D85 0.00415 -0.00000 -0.00010 0.00002 -0.00008 0.00407 D86 3.13889 -0.00000 -0.00001 0.00001 -0.00001 3.13888 D87 -3.12533 0.00000 -0.00019 0.00004 -0.00015 -3.12548 D88 0.00941 0.00000 -0.00010 0.00003 -0.00008 0.00933 D89 3.14037 0.00000 0.00002 0.00000 0.00003 3.14040 D90 0.00062 0.00000 -0.00002 0.00000 -0.00002 0.00061 D91 0.00562 0.00000 -0.00006 0.00001 -0.00005 0.00557 D92 -3.13413 0.00000 -0.00010 0.00001 -0.00009 -3.13422 D93 3.14129 -0.00000 0.00000 -0.00002 -0.00001 3.14128 D94 0.00186 -0.00000 -0.00004 -0.00003 -0.00006 0.00180 D95 -0.00215 -0.00000 0.00005 -0.00002 0.00003 -0.00212 D96 -3.14158 -0.00000 0.00001 -0.00003 -0.00002 3.14159 D97 -0.00108 0.00000 0.00004 0.00001 0.00005 -0.00103 D98 -3.13558 0.00000 0.00000 0.00002 0.00002 -3.13556 D99 3.13835 0.00000 0.00008 0.00002 0.00010 3.13845 D100 0.00384 0.00000 0.00004 0.00003 0.00007 0.00391 D101 -3.13305 -0.00000 0.00003 -0.00005 -0.00002 -3.13307 D102 0.01053 -0.00000 -0.00001 -0.00015 -0.00016 0.01037 D103 -0.00091 0.00000 -0.00004 0.00006 0.00002 -0.00088 D104 -3.14051 -0.00000 -0.00008 -0.00003 -0.00011 -3.14062 D105 -0.00679 0.00000 -0.00012 0.00011 -0.00001 -0.00680 D106 3.13425 0.00000 -0.00003 0.00004 0.00001 3.13426 D107 -3.13864 -0.00000 -0.00005 -0.00001 -0.00006 -3.13870 D108 0.00240 -0.00000 0.00004 -0.00008 -0.00004 0.00236 D109 3.14087 -0.00000 0.00002 -0.00003 -0.00001 3.14086 D110 -0.00093 0.00000 0.00002 0.00002 0.00004 -0.00089 D111 -0.00272 0.00000 0.00006 0.00006 0.00012 -0.00259 D112 3.13867 0.00000 0.00006 0.00011 0.00017 3.13884 D113 -3.14045 -0.00000 0.00000 -0.00003 -0.00003 -3.14048 D114 0.00080 0.00000 0.00000 0.00004 0.00004 0.00084 D115 0.00135 -0.00000 0.00001 -0.00009 -0.00008 0.00127 D116 -3.14058 -0.00000 0.00001 -0.00002 -0.00001 -3.14060 D117 0.00009 0.00000 -0.00000 0.00007 0.00007 0.00016 D118 -3.14104 0.00000 0.00003 0.00007 0.00010 -3.14094 D119 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D120 0.00090 0.00000 0.00003 0.00000 0.00003 0.00093 D121 3.13903 0.00000 0.00007 -0.00006 0.00001 3.13904 D122 -0.00202 -0.00000 -0.00002 0.00001 -0.00001 -0.00202 D123 -0.00302 -0.00000 0.00004 -0.00006 -0.00002 -0.00304 D124 3.13912 -0.00000 -0.00005 0.00001 -0.00004 3.13908 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013361 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-1.909436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936879 8.072127 6.760828 2 9 0 -1.994122 10.804145 2.727905 3 9 0 2.422955 9.277998 -0.058078 4 8 0 1.111321 8.451529 4.488904 5 7 0 1.110509 11.295610 5.055989 6 7 0 2.122525 11.107532 5.945564 7 7 0 2.629169 12.789520 4.523508 8 7 0 -0.481864 7.375346 6.520547 9 7 0 3.726119 4.038321 11.959832 10 6 0 3.005461 12.022044 5.583943 11 6 0 1.434901 12.304441 4.221354 12 6 0 -0.094965 10.479667 5.099324 13 6 0 -0.038819 9.218920 4.178496 14 6 0 -1.342611 8.363995 4.405517 15 6 0 -1.403058 7.131389 3.480327 16 6 0 -1.452871 7.923041 5.846278 17 6 0 -2.153748 7.342384 8.112989 18 6 0 -0.850105 7.041553 7.812759 19 6 0 2.955921 4.546748 11.262446 20 6 0 0.129826 6.406326 8.711196 21 6 0 -0.120501 6.277962 10.087820 22 6 0 0.799266 5.668861 10.926415 23 6 0 2.003965 5.174147 10.401752 24 6 0 2.268958 5.300692 9.030373 25 6 0 1.339964 5.910754 8.199922 26 6 0 0.086666 9.638409 2.709518 27 6 0 1.208389 9.265859 1.961498 28 6 0 1.317374 9.658064 0.638518 29 6 0 0.355053 10.416815 -0.005019 30 6 0 -0.767461 10.796194 0.726028 31 6 0 -0.875521 10.405197 2.049767 32 1 0 3.944107 12.143381 6.103181 33 1 0 0.784997 12.651494 3.433576 34 1 0 0.932081 7.984870 5.327086 35 1 0 -2.199024 9.002682 4.185473 36 1 0 -2.696893 7.169050 9.027892 37 1 0 -1.036233 6.665894 10.515619 38 1 0 0.593790 5.579337 11.985608 39 1 0 3.196846 4.920482 8.621839 40 1 0 1.547406 6.000439 7.142291 41 1 0 1.985416 8.671277 2.419404 42 1 0 0.477422 10.702332 -1.041622 43 1 0 -1.555266 11.389226 0.279467 44 1 0 -0.944207 11.107611 4.833428 45 1 0 -0.213060 10.164451 6.134393 46 1 0 -0.543066 6.480158 3.642724 47 1 0 -2.311436 6.560000 3.680988 48 1 0 -1.418056 7.434737 2.432398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961570 0.000000 3 F 8.756679 5.440716 0.000000 4 O 4.657629 4.275475 4.804007 0.000000 5 N 5.447813 3.911553 5.652164 2.900066 0.000000 6 N 5.956166 5.233752 6.283404 3.193548 1.360476 7 N 7.631533 5.342352 5.776179 4.596001 2.195821 8 N 2.563267 5.331765 7.438842 2.797139 4.477617 9 N 9.364656 12.795547 13.175076 9.062470 10.352426 10 C 7.231757 5.885241 6.300913 4.187536 2.096971 11 C 6.593472 4.029823 5.333774 3.875721 1.348920 12 C 4.078397 3.055439 5.863678 2.437433 1.456299 13 C 4.047508 2.905230 4.900243 1.417061 2.530532 14 C 2.859085 3.032026 5.910885 2.456907 3.877535 15 C 3.741561 3.795343 5.636188 3.013652 5.112872 16 C 1.749545 4.279948 7.191617 2.949041 4.309257 17 C 1.724575 6.403780 9.563428 5.002486 5.968972 18 C 2.554069 6.428189 8.812757 4.108922 5.435144 19 C 8.210844 11.683165 12.281004 8.033103 9.352690 20 C 3.997938 7.723454 9.508160 4.793114 6.182830 21 C 4.713798 8.841105 10.881573 6.131039 7.211900 22 C 6.089876 10.069247 11.675673 7.020126 8.137511 23 C 6.787235 10.323251 11.243896 6.819078 8.176048 24 C 6.319211 9.390578 9.921826 5.647375 7.285381 25 C 5.003390 8.062529 8.983639 4.503274 6.239683 26 C 5.292275 2.385153 3.639744 2.371669 3.049671 27 C 6.453046 3.634526 2.356694 2.657129 3.702072 28 C 7.622110 4.079834 1.360884 4.040255 4.715761 29 C 7.881057 3.624571 2.361343 4.962825 5.191993 30 C 6.967476 2.347823 3.619185 4.815237 4.746025 31 C 5.646814 1.367588 4.073516 3.703208 3.711404 32 H 8.022193 6.960504 6.963149 4.925479 3.137612 33 H 6.774480 3.410891 5.123967 4.342800 2.139300 34 H 4.126994 4.823559 5.735406 0.975934 3.326609 35 H 2.835986 2.326319 6.280622 3.369603 4.119263 36 H 2.452085 7.307369 10.640271 6.062150 6.877559 37 H 4.437162 8.870804 11.427692 6.642422 7.473308 38 H 6.780704 10.940794 12.730920 8.044744 8.997911 39 H 7.142745 9.813363 9.743091 5.822273 7.596733 40 H 4.954414 7.423262 7.959541 3.638472 5.708097 41 H 6.590594 4.525596 2.587947 2.257246 3.821539 42 H 8.913678 4.508684 2.604071 6.004553 6.159029 43 H 7.410805 2.555340 4.516355 5.784470 5.470857 44 H 4.110934 2.372265 6.213863 3.376191 2.075267 45 H 3.491337 3.896864 6.788304 2.719507 2.048002 46 H 4.241141 4.651808 5.506461 2.709117 5.283957 47 H 3.487567 4.361401 6.616841 3.993229 6.002194 48 H 4.631241 3.431047 4.934921 3.414795 5.308786 6 7 8 9 10 6 N 0.000000 7 N 2.260092 0.000000 8 N 4.587228 6.555912 0.000000 9 N 9.418954 11.536278 7.643866 0.000000 10 C 1.321619 1.362034 5.884766 10.242615 0.000000 11 C 2.208691 1.323962 5.766824 11.552596 2.098346 12 C 2.455117 3.617719 3.436041 10.156683 3.496630 13 C 3.370578 4.470613 3.013347 10.077825 4.370404 14 C 4.680375 5.947624 2.488306 10.073290 5.803080 15 C 5.858058 7.025776 3.186072 10.381597 6.912217 16 C 4.788977 6.488096 1.302868 8.904412 6.061961 17 C 6.095948 8.089003 2.309145 7.764527 7.410312 18 C 5.371698 7.480886 1.384496 6.867274 6.681190 19 C 8.485734 10.651918 6.504225 1.156741 9.387646 20 C 5.806971 8.032971 2.472267 5.393924 7.041682 21 C 6.746422 8.995702 3.749702 4.828759 7.940468 22 C 7.492599 9.749336 4.895412 3.506149 8.589077 23 C 7.421370 9.640464 5.107678 2.585253 8.432554 24 C 6.576997 8.747808 4.262679 3.506940 7.589262 25 C 5.718482 7.905409 2.878261 4.830804 6.853108 26 C 4.095734 4.436708 4.468627 11.409422 4.739556 27 C 4.483323 4.582433 5.216888 11.559966 4.893682 28 C 5.560033 5.159454 6.560971 12.866847 5.735440 29 C 6.245837 5.595434 7.248033 13.971648 6.390455 30 C 5.974321 5.470951 6.735000 13.858552 6.271921 31 C 4.965761 4.907875 5.415057 12.646011 5.492414 32 H 2.101425 2.154513 6.519017 10.001995 1.079531 33 H 3.237728 2.146619 6.242762 12.471327 3.154480 34 H 3.398630 5.158537 1.948104 8.208241 4.545729 35 H 5.118995 6.145394 3.324069 10.963251 6.177292 36 H 6.945443 8.958019 3.351968 7.723524 8.241916 37 H 7.112757 9.318764 4.095271 5.627600 8.327368 38 H 8.329473 10.574141 5.852313 3.490972 9.397125 39 H 6.826142 8.890464 4.896396 3.492927 7.726424 40 H 5.276866 7.356620 2.528808 5.639628 6.388591 41 H 4.288116 4.669218 4.958456 10.747749 4.720427 42 H 7.189668 6.321158 8.317180 14.966660 7.213233 43 H 6.760928 6.122271 7.497633 14.777001 7.024112 44 H 3.262160 3.961550 4.121885 11.071245 4.123025 45 H 2.525869 4.190967 2.828511 9.326433 3.756664 46 H 5.815585 7.116663 3.014461 9.662443 6.860967 47 H 6.743024 7.995395 3.474942 10.552261 7.856498 48 H 6.194148 7.030396 4.194395 11.347695 7.109368 11 12 13 14 15 11 C 0.000000 12 C 2.537936 0.000000 13 C 3.419668 1.562229 0.000000 14 C 4.824479 2.552265 1.575534 0.000000 15 C 5.946730 3.942489 2.589666 1.542383 0.000000 16 C 5.493293 2.989680 2.541720 1.510758 2.495379 17 C 7.255704 4.812828 4.845054 3.930265 4.697831 18 C 6.768858 4.444502 4.313581 3.687915 4.368500 19 C 10.586420 9.082484 8.998889 8.947974 9.286682 20 C 7.526597 5.448694 5.337087 4.953727 5.498858 21 C 8.552962 6.522275 6.601213 6.175246 6.784707 22 C 9.454776 7.609106 7.670705 7.373839 7.901484 23 C 9.453161 7.789082 7.698186 7.571627 7.958940 24 C 8.536675 6.918314 6.649741 6.619407 6.902041 25 C 7.531086 5.705059 5.386731 5.254723 5.593630 26 C 3.348299 2.540054 1.532845 2.558002 3.016384 27 C 3.793578 3.608048 2.544172 3.646119 3.698981 28 C 4.455764 4.750634 3.816223 4.789616 4.675545 29 C 4.753044 5.124527 4.369426 5.152568 5.102216 30 C 4.398012 4.436007 3.865003 4.448036 4.628276 31 C 3.696074 3.148747 2.576589 3.151862 3.611456 32 H 3.140594 4.482162 5.302885 6.716786 7.784061 33 H 1.078617 2.875045 3.607790 4.884059 5.938125 34 H 4.487111 2.707529 1.945452 2.483395 3.097067 35 H 4.910022 2.728310 2.171013 1.090772 2.152331 36 H 8.157620 5.758807 5.897793 4.962693 5.696569 37 H 8.804402 6.690823 6.904484 6.349076 7.060211 38 H 10.306218 8.479890 8.636999 8.304321 8.873335 39 H 8.774484 7.358578 6.977778 7.088147 7.244472 40 H 6.948738 5.189854 4.653902 4.629096 4.836762 41 H 4.092672 3.844506 2.737123 3.887779 3.870216 42 H 5.584123 6.171582 5.451298 6.200941 6.061012 43 H 5.031618 5.117694 4.712989 5.120696 5.328962 44 H 2.732616 1.089140 2.194498 2.805221 4.225135 45 H 3.309841 1.088428 2.179431 2.739806 4.202335 46 H 6.178141 4.280017 2.835865 2.184025 1.090899 47 H 6.879363 4.721039 3.533010 2.172087 1.091742 48 H 5.920620 4.258481 2.852097 2.182295 1.091055 16 17 18 19 20 16 C 0.000000 17 C 2.442616 0.000000 18 C 2.237721 1.371176 0.000000 19 C 7.757041 6.621433 5.710537 0.000000 20 C 3.607369 2.539442 1.473420 4.237184 0.000000 21 C 4.740483 3.027713 2.508246 3.720380 1.405074 22 C 5.996770 4.408666 3.781477 2.454224 2.428827 23 C 6.344957 5.217879 4.282033 1.428512 2.808673 24 C 5.555825 4.956857 3.773822 2.454079 2.429030 25 C 4.169997 3.776658 2.494996 3.721678 1.404075 26 C 3.892547 6.284002 5.802091 10.359064 6.816771 27 C 4.896629 7.269426 6.589551 10.575042 7.409362 28 C 6.148604 8.560303 7.938126 11.902868 8.783633 29 C 6.612501 9.035943 8.600142 12.968345 9.597247 30 C 5.911154 8.271505 8.020344 12.803721 9.156363 31 C 4.572518 6.912116 6.672842 11.570429 7.834305 32 H 6.855993 8.017028 7.206649 9.235982 7.366430 33 H 5.760855 7.662884 7.302208 11.475671 8.202722 34 H 2.441594 4.206707 3.200719 7.151581 3.819373 35 H 2.116752 4.264273 4.338527 9.824071 5.713736 36 H 3.498394 1.078007 2.214369 6.619971 2.944891 37 H 4.853530 2.734796 2.735181 4.581029 2.164026 38 H 6.882815 5.065025 4.651406 2.677474 3.408951 39 H 6.191847 5.895201 4.640190 2.677784 3.409154 40 H 3.791795 4.054825 2.698426 4.590513 2.153077 41 H 4.911734 7.163487 6.307492 9.805764 6.939731 42 H 7.674220 10.100457 9.672833 13.979424 10.662737 43 H 6.558528 8.837374 8.726396 13.703873 9.937951 44 H 3.380250 5.137650 5.041637 9.979389 6.188111 45 H 2.577607 3.955398 3.602115 8.240022 4.569572 46 H 2.786630 4.829183 4.218842 8.604718 5.113477 47 H 2.698795 4.503291 4.408958 9.448638 5.593422 48 H 3.448801 5.728778 5.424523 10.268492 6.548044 21 22 23 24 25 21 C 0.000000 22 C 1.385719 0.000000 23 C 2.414605 1.404034 0.000000 24 C 2.789761 2.427039 1.402467 0.000000 25 C 2.414945 2.790095 2.414858 1.387391 0.000000 26 C 8.110170 9.153278 9.098139 7.970658 6.753570 27 C 8.759599 9.668273 9.413444 8.174127 7.084629 28 C 10.138141 11.046403 10.765578 9.503444 8.439057 29 C 10.918867 11.926301 11.768830 10.558222 9.412529 30 C 10.415187 11.523545 11.528567 10.410693 9.174304 31 C 9.067217 10.199641 10.266985 9.201771 7.933020 32 H 8.173221 8.664469 8.414992 7.628695 7.072731 33 H 9.258553 10.242071 10.293303 9.357381 8.274275 34 H 5.165854 6.060860 5.899265 4.765122 3.566723 35 H 6.825105 8.095950 8.424068 7.559144 6.180636 36 H 2.924941 4.251834 5.288213 5.305699 4.308719 37 H 1.082620 2.128822 3.388374 3.872211 3.402793 38 H 2.144735 1.082647 2.159022 3.408408 3.872729 39 H 3.872550 3.408743 2.157638 1.082791 2.146314 40 H 3.396332 3.871595 3.393418 2.138957 1.081507 41 H 8.304664 9.098939 8.714823 7.426045 6.438283 42 H 11.991541 12.987430 12.800077 11.568596 10.445542 43 H 11.152908 12.313565 12.399838 11.325780 10.056322 44 H 7.184194 8.351299 8.654707 7.852330 6.599852 45 H 5.544633 6.648204 6.930273 6.180879 4.977171 46 H 6.462098 7.450653 7.340129 6.190750 4.963676 47 H 6.776964 7.935164 8.106291 7.154145 5.845940 48 H 7.850304 8.954506 8.962762 7.853757 6.572179 26 27 28 29 30 26 C 0.000000 27 C 1.398782 0.000000 28 C 2.409165 1.384190 0.000000 29 C 2.836664 2.433120 1.384162 0.000000 30 C 2.450354 2.787884 2.376875 1.392263 0.000000 31 C 1.396080 2.376671 2.712678 2.395119 1.384500 32 H 5.715915 5.737406 6.552791 7.291944 7.275133 33 H 3.176571 3.716019 4.129939 4.123418 3.630852 34 H 3.209452 3.611712 4.993066 5.888860 5.653470 35 H 2.794096 4.077474 5.037408 5.107182 4.151363 36 H 7.332651 8.341568 9.627624 10.072528 9.262819 37 H 8.428046 9.217978 10.585352 11.255617 10.628627 38 H 10.138002 10.698175 12.079572 12.931873 12.483859 39 H 8.178484 8.197341 9.471564 10.616409 10.610540 40 H 5.917606 6.133393 7.465267 8.485878 8.338244 41 H 2.150526 1.080267 2.142799 3.403354 3.867962 42 H 3.918632 3.408299 2.149159 1.082147 2.164054 43 H 3.415618 3.869845 3.373114 2.162367 1.082469 44 H 2.780691 4.034067 4.981286 5.057256 4.122979 45 H 3.477976 4.499003 5.727416 6.170803 5.473287 46 H 3.352906 3.695164 4.752429 5.441499 5.213984 47 H 4.021349 4.761038 5.658878 5.964213 5.390824 48 H 2.682751 3.236196 3.955220 4.240012 3.825488 31 32 33 34 35 31 C 0.000000 32 H 6.533013 0.000000 33 H 3.117386 4.167127 0.000000 34 H 4.457155 5.193057 5.038293 0.000000 35 H 2.877490 7.160982 4.773214 3.484687 0.000000 36 H 7.904699 8.797772 8.571880 5.246997 5.201836 37 H 9.256288 8.618368 9.449848 5.703931 6.847146 38 H 11.143103 9.429436 11.099064 7.087802 8.964441 39 H 9.479367 7.685852 9.617882 5.037363 8.090804 40 H 7.155856 6.675303 7.653259 2.758905 5.638437 41 H 3.365720 5.427908 4.279215 3.167852 4.553940 42 H 3.387541 8.071105 4.890934 6.939148 6.113485 43 H 2.136428 8.045340 4.125355 6.576853 4.622434 44 H 2.871736 5.155648 2.708008 3.676366 2.534787 45 H 4.144994 4.604257 3.804723 2.591074 3.015303 46 H 4.248996 7.632867 6.316081 2.697646 3.065925 47 H 4.416817 8.727714 6.837793 3.906444 2.496765 48 H 3.043745 8.024884 5.750683 3.768954 2.478232 36 37 38 39 40 36 H 0.000000 37 H 2.285671 0.000000 38 H 4.701475 2.449173 0.000000 39 H 6.321163 4.954979 4.304060 0.000000 40 H 4.789072 4.300855 4.954233 2.464959 0.000000 41 H 8.237282 8.871337 10.149334 7.348893 5.443426 42 H 11.133529 12.335064 13.998834 11.584798 9.498900 43 H 9.779986 11.285303 13.244130 11.576804 9.260882 44 H 6.014790 7.212809 9.169566 8.353499 6.133693 45 H 4.849143 5.666803 7.477366 6.731572 4.631856 46 H 5.840683 6.893069 8.468036 6.419589 4.104531 47 H 5.395267 6.953384 8.852613 7.578998 5.213866 48 H 6.723582 8.128676 9.937498 8.119605 5.747545 41 42 43 44 45 41 H 0.000000 42 H 4.286950 0.000000 43 H 4.950051 2.519706 0.000000 44 H 4.510646 6.058176 4.603396 0.000000 45 H 4.567713 7.229196 6.130395 1.765400 0.000000 46 H 3.562405 6.388368 6.036140 4.794999 4.459969 47 H 4.950962 6.873114 5.955129 4.886533 4.838847 48 H 3.621163 5.132137 4.504655 4.413557 4.754799 46 47 48 46 H 0.000000 47 H 1.770586 0.000000 48 H 1.772489 1.766995 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): 0.2257885 0.0706011 0.0648358 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 3100.8557709471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.001826 -0.000501 0.000844 Rot= 1.000000 0.000024 -0.000032 0.000036 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3549 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1645 136. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482624 A.U. after 10 cycles NFock= 10 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 0.000027443 0.000000646 -0.000011179 2 9 0.000000210 -0.000000122 0.000006733 3 9 0.000003727 -0.000002004 -0.000005691 4 8 0.000005444 0.000006243 0.000026110 5 7 -0.000014434 -0.000027002 -0.000013115 6 7 -0.000009895 0.000002562 -0.000010949 7 7 0.000012642 -0.000039541 0.000020628 8 7 0.000024500 -0.000023104 -0.000003755 9 7 -0.000011419 0.000000370 -0.000014119 10 6 0.000033487 0.000050653 -0.000003404 11 6 -0.000028342 -0.000000194 0.000004789 12 6 0.000013713 0.000027025 -0.000001233 13 6 -0.000023738 -0.000019544 0.000014476 14 6 0.000043559 0.000015484 -0.000002986 15 6 -0.000011323 -0.000004180 -0.000002836 16 6 -0.000077003 0.000020478 0.000017153 17 6 0.000004614 -0.000004182 0.000019886 18 6 -0.000005107 0.000006968 -0.000009637 19 6 0.000011750 -0.000002794 0.000013133 20 6 0.000003584 -0.000000848 -0.000002868 21 6 0.000004326 -0.000005173 0.000009337 22 6 -0.000015075 0.000007360 -0.000006230 23 6 0.000009697 -0.000007592 -0.000009815 24 6 -0.000009478 0.000001986 -0.000001116 25 6 0.000004563 -0.000002043 -0.000002754 26 6 0.000015361 -0.000004375 -0.000014415 27 6 0.000004623 -0.000008834 0.000005734 28 6 -0.000024330 0.000015534 -0.000007292 29 6 0.000015715 -0.000007296 -0.000002152 30 6 -0.000008918 0.000002074 0.000015920 31 6 -0.000007126 0.000013451 -0.000022398 32 1 0.000003716 -0.000005974 0.000004069 33 1 0.000008230 0.000000449 -0.000004603 34 1 0.000002149 0.000000277 -0.000014326 35 1 -0.000005665 -0.000003658 -0.000001623 36 1 -0.000003093 -0.000000265 -0.000001794 37 1 0.000000235 0.000000033 0.000003247 38 1 -0.000000422 -0.000002158 0.000002582 39 1 0.000003045 -0.000002583 -0.000004091 40 1 0.000001550 -0.000002476 -0.000000026 41 1 -0.000005755 0.000004881 0.000002540 42 1 0.000000907 0.000000185 0.000001628 43 1 -0.000002325 0.000001950 0.000002425 44 1 -0.000004775 -0.000001383 0.000008612 45 1 0.000004296 -0.000007557 -0.000003358 46 1 0.000000743 0.000002831 0.000000790 47 1 0.000002767 0.000003932 0.000001212 48 1 0.000001628 -0.000000488 -0.000003239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077003 RMS 0.000013859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030180 RMS 0.000007123 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= -2.11D-07 DEPred=-1.91D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.01D-03 DXMaxT set to 3.98D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00097 0.00222 0.00237 0.00367 0.00661 Eigenvalues --- 0.00816 0.00869 0.01247 0.01528 0.01592 Eigenvalues --- 0.01762 0.01829 0.01931 0.02040 0.02055 Eigenvalues --- 0.02113 0.02121 0.02146 0.02155 0.02158 Eigenvalues --- 0.02160 0.02188 0.02192 0.02194 0.02203 Eigenvalues --- 0.02228 0.02237 0.02257 0.02273 0.02284 Eigenvalues --- 0.02332 0.02437 0.02474 0.02609 0.02754 Eigenvalues --- 0.03820 0.04337 0.04515 0.05004 0.05233 Eigenvalues --- 0.05414 0.05479 0.05582 0.05843 0.06038 Eigenvalues --- 0.06892 0.08106 0.08641 0.09751 0.12838 Eigenvalues --- 0.15332 0.15768 0.15943 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16016 0.16089 0.16150 0.16884 0.17444 Eigenvalues --- 0.18194 0.19299 0.20619 0.22027 0.22091 Eigenvalues --- 0.22395 0.22937 0.22958 0.23518 0.23748 Eigenvalues --- 0.24269 0.24360 0.24691 0.24949 0.24983 Eigenvalues --- 0.25027 0.25095 0.25300 0.25732 0.25950 Eigenvalues --- 0.27236 0.27363 0.28270 0.28653 0.29424 Eigenvalues --- 0.30440 0.32122 0.34142 0.34584 0.34725 Eigenvalues --- 0.34758 0.34830 0.35081 0.35226 0.35492 Eigenvalues --- 0.35620 0.35647 0.35682 0.35696 0.35731 Eigenvalues --- 0.35797 0.35946 0.36162 0.36248 0.36730 Eigenvalues --- 0.37269 0.37728 0.41229 0.41477 0.42153 Eigenvalues --- 0.42197 0.42825 0.43951 0.45191 0.45899 Eigenvalues --- 0.46343 0.46401 0.46695 0.46882 0.47318 Eigenvalues --- 0.47636 0.48230 0.49122 0.49657 0.50716 Eigenvalues --- 0.51377 0.51643 0.53175 0.54278 0.59466 Eigenvalues --- 0.63994 0.64841 1.30984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.44809142D-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: 1.81969 -0.90350 -0.16214 0.25753 -0.01158 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00101205 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30616 -0.00003 -0.00013 -0.00001 -0.00014 3.30602 R2 3.25897 0.00001 0.00002 0.00001 0.00003 3.25900 R3 2.58437 0.00000 -0.00002 0.00001 -0.00001 2.58436 R4 2.57170 0.00001 0.00017 -0.00007 0.00009 2.57179 R5 2.67786 0.00001 0.00005 0.00002 0.00007 2.67792 R6 1.84425 -0.00001 0.00001 -0.00002 -0.00001 1.84424 R7 2.57093 0.00001 0.00003 -0.00001 0.00002 2.57095 R8 2.54909 -0.00001 -0.00008 0.00003 -0.00005 2.54904 R9 2.75201 -0.00001 -0.00003 -0.00001 -0.00004 2.75197 R10 2.49750 0.00002 0.00005 0.00000 0.00006 2.49755 R11 2.57387 -0.00003 -0.00010 0.00000 -0.00010 2.57377 R12 2.50193 0.00002 0.00008 -0.00002 0.00006 2.50198 R13 2.46206 0.00002 0.00002 0.00001 0.00003 2.46209 R14 2.61632 -0.00000 0.00002 -0.00002 0.00000 2.61632 R15 2.18592 -0.00002 -0.00004 0.00001 -0.00003 2.18589 R16 2.04002 0.00000 0.00001 -0.00000 0.00001 2.04003 R17 2.03829 -0.00000 0.00001 -0.00001 0.00000 2.03829 R18 2.95219 0.00000 -0.00001 -0.00001 -0.00002 2.95217 R19 2.05818 0.00000 0.00003 -0.00000 0.00002 2.05820 R20 2.05683 -0.00000 0.00003 -0.00002 0.00001 2.05684 R21 2.97733 -0.00001 -0.00030 0.00011 -0.00018 2.97714 R22 2.89666 0.00002 0.00002 0.00006 0.00008 2.89674 R23 2.91468 0.00001 0.00004 0.00000 0.00004 2.91472 R24 2.85492 0.00001 0.00004 -0.00001 0.00003 2.85495 R25 2.06126 0.00000 0.00004 -0.00001 0.00003 2.06129 R26 2.06150 0.00000 0.00002 -0.00001 0.00001 2.06151 R27 2.06309 -0.00000 -0.00001 -0.00001 -0.00001 2.06308 R28 2.06179 0.00000 0.00001 0.00000 0.00001 2.06180 R29 2.59115 0.00000 0.00001 0.00000 0.00001 2.59115 R30 2.03714 -0.00000 0.00000 -0.00001 -0.00000 2.03714 R31 2.78436 -0.00000 -0.00004 0.00002 -0.00002 2.78434 R32 2.69950 0.00000 0.00005 -0.00002 0.00003 2.69952 R33 2.65521 0.00001 -0.00002 0.00002 0.00001 2.65521 R34 2.65332 0.00000 -0.00005 0.00003 -0.00002 2.65330 R35 2.61863 -0.00001 -0.00002 -0.00001 -0.00003 2.61860 R36 2.04586 0.00000 0.00001 0.00000 0.00001 2.04587 R37 2.65324 0.00001 -0.00002 0.00003 0.00001 2.65325 R38 2.04591 0.00000 0.00001 0.00000 0.00001 2.04592 R39 2.65028 -0.00000 -0.00003 0.00001 -0.00002 2.65026 R40 2.62179 -0.00001 0.00001 -0.00001 -0.00001 2.62178 R41 2.04618 0.00000 0.00001 0.00000 0.00001 2.04619 R42 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R43 2.64331 -0.00001 -0.00002 0.00000 -0.00002 2.64330 R44 2.63821 0.00001 0.00008 -0.00002 0.00006 2.63826 R45 2.61574 0.00001 -0.00001 0.00002 0.00002 2.61576 R46 2.04141 -0.00000 -0.00002 -0.00001 -0.00002 2.04138 R47 2.61569 -0.00001 -0.00009 0.00002 -0.00007 2.61562 R48 2.63099 0.00001 0.00008 -0.00002 0.00006 2.63105 R49 2.04496 -0.00000 -0.00002 0.00001 -0.00001 2.04495 R50 2.61633 -0.00001 -0.00005 0.00000 -0.00004 2.61628 R51 2.04557 0.00000 0.00001 -0.00000 0.00001 2.04558 A1 1.55941 0.00001 0.00003 -0.00001 0.00002 1.55944 A2 1.87341 0.00000 -0.00011 0.00017 0.00006 1.87346 A3 1.90613 -0.00001 -0.00001 -0.00002 -0.00003 1.90610 A4 2.11628 0.00001 0.00004 -0.00003 0.00001 2.11630 A5 2.26075 0.00000 -0.00003 0.00005 0.00002 2.26077 A6 1.79506 0.00002 0.00002 0.00003 0.00006 1.79511 A7 1.79307 0.00002 0.00004 0.00003 0.00007 1.79314 A8 1.96726 -0.00001 -0.00000 -0.00002 -0.00002 1.96723 A9 2.00244 -0.00003 -0.00004 -0.00004 -0.00008 2.00236 A10 2.12593 0.00001 -0.00002 0.00001 -0.00001 2.12591 A11 2.15479 0.00002 0.00006 0.00003 0.00009 2.15489 A12 1.92808 -0.00000 -0.00001 -0.00001 -0.00002 1.92806 A13 2.15034 0.00001 0.00019 -0.00005 0.00015 2.15049 A14 2.20471 -0.00000 -0.00018 0.00006 -0.00012 2.20459 A15 1.98763 -0.00001 -0.00001 -0.00003 -0.00005 1.98759 A16 1.89140 0.00001 0.00001 0.00008 0.00009 1.89149 A17 1.85498 0.00000 -0.00007 0.00002 -0.00006 1.85492 A18 1.92774 0.00000 0.00008 -0.00003 0.00005 1.92779 A19 1.90786 -0.00000 -0.00005 -0.00002 -0.00007 1.90779 A20 1.89076 -0.00000 0.00004 -0.00001 0.00003 1.89079 A21 1.91462 -0.00001 -0.00011 -0.00002 -0.00013 1.91448 A22 1.92435 0.00001 0.00004 0.00009 0.00014 1.92449 A23 1.86678 0.00001 -0.00011 0.00020 0.00009 1.86687 A24 1.89994 0.00001 0.00003 -0.00001 0.00002 1.89996 A25 1.92512 -0.00000 0.00015 -0.00016 -0.00000 1.92512 A26 1.93299 -0.00001 -0.00001 -0.00010 -0.00011 1.93289 A27 1.96021 -0.00000 0.00008 -0.00003 0.00005 1.96026 A28 1.93498 0.00001 0.00014 0.00001 0.00015 1.93513 A29 1.87856 -0.00000 -0.00015 0.00007 -0.00008 1.87849 A30 1.91340 -0.00001 -0.00019 0.00007 -0.00012 1.91328 A31 1.89247 0.00000 0.00005 -0.00006 -0.00001 1.89246 A32 1.88177 -0.00000 0.00007 -0.00007 -0.00000 1.88177 A33 1.93572 -0.00001 -0.00014 0.00004 -0.00010 1.93562 A34 1.91837 -0.00000 0.00007 -0.00004 0.00003 1.91840 A35 1.93316 0.00001 0.00008 -0.00001 0.00007 1.93323 A36 1.89244 0.00000 -0.00001 0.00000 -0.00000 1.89244 A37 1.89631 -0.00000 -0.00005 0.00001 -0.00004 1.89626 A38 1.88663 0.00000 0.00005 -0.00001 0.00004 1.88668 A39 1.97954 0.00000 0.00001 0.00002 0.00003 1.97957 A40 2.13596 0.00003 0.00014 0.00002 0.00017 2.13613 A41 2.16742 -0.00003 -0.00015 -0.00004 -0.00020 2.16722 A42 1.93146 -0.00001 -0.00003 -0.00001 -0.00003 1.93143 A43 2.09979 0.00000 -0.00004 0.00000 -0.00004 2.09975 A44 2.25181 0.00001 0.00007 0.00000 0.00007 2.25188 A45 1.98706 0.00001 -0.00001 0.00002 0.00000 1.98706 A46 2.08998 -0.00000 -0.00001 -0.00002 -0.00002 2.08995 A47 2.20606 -0.00000 0.00002 -0.00000 0.00002 2.20608 A48 2.11567 -0.00000 -0.00001 0.00001 -0.00000 2.11567 A49 2.09826 -0.00000 0.00005 -0.00003 0.00001 2.09827 A50 2.06925 0.00000 -0.00003 0.00002 -0.00001 2.06924 A51 2.11159 -0.00000 0.00002 -0.00002 0.00000 2.11160 A52 2.10031 0.00000 0.00001 0.00002 0.00003 2.10033 A53 2.07122 -0.00000 -0.00003 -0.00000 -0.00003 2.07119 A54 2.09237 -0.00000 0.00004 -0.00002 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-1.08379 -0.00000 -0.00034 0.00018 -0.00016 -1.08395 D62 0.99984 0.00000 -0.00019 0.00014 -0.00004 0.99980 D63 2.32489 -0.00000 -0.00032 -0.00048 -0.00079 2.32410 D64 -0.84303 -0.00001 -0.00033 -0.00055 -0.00088 -0.84391 D65 -1.78426 -0.00000 -0.00025 -0.00045 -0.00070 -1.78496 D66 1.33101 -0.00001 -0.00026 -0.00053 -0.00079 1.33022 D67 0.27267 -0.00001 -0.00026 -0.00052 -0.00078 0.27189 D68 -2.89525 -0.00001 -0.00027 -0.00060 -0.00087 -2.89612 D69 -0.00983 -0.00000 0.00007 -0.00016 -0.00008 -0.00991 D70 -3.13674 0.00000 0.00003 -0.00008 -0.00006 -3.13679 D71 3.11482 -0.00000 -0.00002 -0.00006 -0.00008 3.11474 D72 -0.01209 -0.00000 -0.00007 0.00002 -0.00005 -0.01214 D73 2.93484 0.00000 0.00038 0.00014 0.00052 2.93536 D74 -0.20997 0.00000 0.00039 0.00013 0.00052 -0.20945 D75 -0.22222 0.00000 0.00043 0.00007 0.00049 -0.22173 D76 2.91615 -0.00000 0.00044 0.00005 0.00049 2.91664 D77 3.13133 -0.00000 0.00005 -0.00004 0.00000 3.13133 D78 -0.02251 -0.00000 0.00001 -0.00001 0.00000 -0.02251 D79 -0.00710 -0.00000 0.00003 -0.00003 0.00000 -0.00709 D80 3.12225 -0.00000 -0.00000 0.00000 0.00000 3.12226 D81 -3.13289 0.00000 -0.00005 0.00005 -0.00001 -3.13290 D82 0.00165 0.00000 -0.00007 0.00005 -0.00002 0.00163 D83 0.00556 0.00000 -0.00004 0.00003 -0.00001 0.00555 D84 3.14010 -0.00000 -0.00005 0.00004 -0.00002 3.14008 D85 0.00407 0.00000 -0.00001 0.00001 -0.00000 0.00407 D86 3.13888 0.00000 -0.00001 0.00003 0.00002 3.13891 D87 -3.12548 0.00000 0.00003 -0.00003 -0.00000 -3.12548 D88 0.00933 0.00000 0.00003 -0.00001 0.00002 0.00936 D89 3.14040 0.00000 0.00000 0.00003 0.00003 3.14044 D90 0.00061 -0.00000 -0.00001 0.00001 0.00001 0.00061 D91 0.00557 0.00000 0.00000 0.00001 0.00001 0.00558 D92 -3.13422 -0.00000 -0.00001 -0.00001 -0.00002 -3.13424 D93 3.14128 -0.00000 -0.00001 -0.00003 -0.00004 3.14124 D94 0.00180 -0.00000 -0.00003 -0.00001 -0.00005 0.00175 D95 -0.00212 -0.00000 0.00000 -0.00001 -0.00001 -0.00213 D96 3.14159 -0.00000 -0.00002 0.00000 -0.00002 3.14157 D97 -0.00103 0.00000 0.00003 -0.00001 0.00001 -0.00101 D98 -3.13556 0.00000 0.00004 -0.00002 0.00002 -3.13554 D99 3.13845 0.00000 0.00005 -0.00003 0.00002 3.13847 D100 0.00391 0.00000 0.00006 -0.00003 0.00003 0.00394 D101 -3.13307 -0.00000 -0.00005 -0.00001 -0.00007 -3.13313 D102 0.01037 -0.00000 -0.00016 0.00003 -0.00013 0.01024 D103 -0.00088 -0.00000 0.00001 -0.00004 -0.00002 -0.00091 D104 -3.14062 -0.00000 -0.00009 0.00000 -0.00009 -3.14071 D105 -0.00680 0.00000 0.00004 -0.00001 0.00003 -0.00677 D106 3.13426 0.00000 0.00004 0.00000 0.00004 3.13430 D107 -3.13870 -0.00000 -0.00002 0.00001 -0.00001 -3.13871 D108 0.00236 0.00000 -0.00002 0.00002 0.00000 0.00236 D109 3.14086 0.00000 -0.00001 0.00004 0.00003 3.14089 D110 -0.00089 0.00000 0.00003 0.00001 0.00004 -0.00085 D111 -0.00259 0.00000 0.00010 -0.00000 0.00010 -0.00250 D112 3.13884 0.00000 0.00013 -0.00003 0.00010 3.13894 D113 -3.14048 -0.00000 -0.00002 0.00000 -0.00002 -3.14050 D114 0.00084 -0.00000 0.00002 -0.00003 -0.00001 0.00083 D115 0.00127 -0.00000 -0.00006 0.00003 -0.00003 0.00124 D116 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D117 0.00016 -0.00000 0.00004 -0.00004 0.00000 0.00016 D118 -3.14094 0.00000 0.00006 -0.00002 0.00004 -3.14090 D119 -3.14116 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D120 0.00093 0.00000 0.00002 0.00000 0.00002 0.00095 D121 3.13904 0.00000 -0.00001 0.00003 0.00002 3.13907 D122 -0.00202 0.00000 -0.00001 0.00002 0.00001 -0.00201 D123 -0.00304 -0.00000 -0.00003 0.00001 -0.00001 -0.00305 D124 3.13908 -0.00000 -0.00002 -0.00000 -0.00003 3.13906 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005419 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-6.837987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936298 8.073507 6.761380 2 9 0 -1.994124 10.803931 2.727965 3 9 0 2.422570 9.277517 -0.058451 4 8 0 1.111851 8.452467 4.489433 5 7 0 1.110307 11.296407 5.055673 6 7 0 2.121567 11.109761 5.946428 7 7 0 2.629289 12.789717 4.522478 8 7 0 -0.481741 7.375358 6.520732 9 7 0 3.725407 4.036154 11.959308 10 6 0 3.004627 12.024077 5.584510 11 6 0 1.435258 12.304169 4.220006 12 6 0 -0.095062 10.480353 5.099081 13 6 0 -0.038568 9.219350 4.178644 14 6 0 -1.342108 8.364252 4.405778 15 6 0 -1.402269 7.131326 3.480961 16 6 0 -1.452589 7.923573 5.846624 17 6 0 -2.153395 7.343306 8.113444 18 6 0 -0.849947 7.041808 7.813017 19 6 0 2.955407 4.545121 11.262123 20 6 0 0.129814 6.406105 8.711289 21 6 0 -0.120600 6.277360 10.087865 22 6 0 0.798996 5.667823 10.926304 23 6 0 2.003632 5.173019 10.401568 24 6 0 2.268690 5.299953 9.030250 25 6 0 1.339869 5.910449 8.199931 26 6 0 0.086782 9.638447 2.709496 27 6 0 1.208417 9.265806 1.961407 28 6 0 1.317054 9.657683 0.638290 29 6 0 0.354600 10.416152 -0.005306 30 6 0 -0.767848 10.795627 0.725849 31 6 0 -0.875618 10.404971 2.049687 32 1 0 3.942778 12.146249 6.104462 33 1 0 0.786200 12.650013 3.430998 34 1 0 0.932564 7.985624 5.327497 35 1 0 -2.198606 9.002747 4.185422 36 1 0 -2.696561 7.170259 9.028387 37 1 0 -1.036270 6.665331 10.515775 38 1 0 0.593448 5.577986 11.985464 39 1 0 3.196535 4.919697 8.621641 40 1 0 1.547411 6.000386 7.142342 41 1 0 1.985599 8.671506 2.419385 42 1 0 0.476780 10.701380 -1.042004 43 1 0 -1.555822 11.388437 0.279285 44 1 0 -0.944416 11.108075 4.832971 45 1 0 -0.213144 10.165350 6.134222 46 1 0 -0.542096 6.480399 3.643657 47 1 0 -2.310491 6.559758 3.681787 48 1 0 -1.417238 7.434266 2.432908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960982 0.000000 3 F 8.756551 5.440702 0.000000 4 O 4.657560 4.275422 4.804366 0.000000 5 N 5.447159 3.911298 5.652629 2.899763 0.000000 6 N 5.955248 5.233637 6.285403 3.194303 1.360488 7 N 7.630929 5.342244 5.776088 4.595154 2.195809 8 N 2.563235 5.331744 7.439010 2.797477 4.478353 9 N 9.364667 12.795840 13.175575 9.062755 10.354235 10 C 7.230949 5.885247 6.302809 4.187863 2.097050 11 C 6.592995 4.029586 5.332973 3.874634 1.348895 12 C 4.077839 3.055050 5.863908 2.437341 1.456277 13 C 4.047261 2.905093 4.900362 1.417096 2.530467 14 C 2.859166 3.031866 5.910685 2.456969 3.877401 15 C 3.741938 3.795434 5.635864 3.013840 5.112794 16 C 1.749471 4.279691 7.191657 2.949246 4.309299 17 C 1.724589 6.403489 9.563498 5.002552 5.968980 18 C 2.554056 6.428099 8.812931 4.109115 5.435730 19 C 8.210870 11.683424 12.281485 8.033392 9.354372 20 C 3.997927 7.723480 9.508421 4.793336 6.183846 21 C 4.713788 8.841270 10.881929 6.131270 7.213107 22 C 6.089855 10.069453 11.676074 7.020359 8.138930 23 C 6.787246 10.323440 11.244306 6.819341 8.177561 24 C 6.319198 9.390641 9.922155 5.647623 7.286739 25 C 5.003384 8.062511 8.983889 4.503515 6.240802 26 C 5.292052 2.385134 3.639740 2.371811 3.049752 27 C 6.452905 3.634517 2.356720 2.657397 3.702358 28 C 7.621866 4.079770 1.360934 4.040538 4.716083 29 C 7.880738 3.624590 2.361316 4.963080 5.192250 30 C 6.967047 2.347827 3.619192 4.815416 4.746118 31 C 5.646430 1.367584 4.073505 3.703331 3.711403 32 H 8.021250 6.960557 6.965784 4.926103 3.137686 33 H 6.774426 3.410642 5.121298 4.341166 2.139361 34 H 4.126964 4.823476 5.735638 0.975930 3.326675 35 H 2.836060 2.325995 6.280224 3.369622 4.119117 36 H 2.452071 7.307004 10.640332 6.062192 6.877485 37 H 4.437178 8.871047 11.428094 6.642671 7.474447 38 H 6.780692 10.941083 12.731382 8.044990 8.999415 39 H 7.142739 9.813387 9.743388 5.822501 7.598085 40 H 4.954454 7.423156 7.959705 3.638729 5.709036 41 H 6.590569 4.525556 2.588023 2.257545 3.821814 42 H 8.913339 4.508719 2.604009 6.004807 6.159309 43 H 7.410265 2.555346 4.516377 5.784613 5.470887 44 H 4.110348 2.371801 6.213980 3.376167 2.075320 45 H 3.490659 3.896442 6.788551 2.719358 2.047945 46 H 4.241508 4.651860 5.506244 2.709231 5.283764 47 H 3.488117 4.361521 6.616453 3.993377 6.002105 48 H 4.631613 3.431399 4.934427 3.415014 5.308815 6 7 8 9 10 6 N 0.000000 7 N 2.260015 0.000000 8 N 4.588333 6.556433 0.000000 9 N 9.421408 11.538318 7.643853 0.000000 10 C 1.321649 1.361983 5.885734 10.245217 0.000000 11 C 2.208657 1.323992 5.767270 11.554291 2.098391 12 C 2.455116 3.617695 3.436802 10.158070 3.496684 13 C 3.371187 4.470258 3.013650 10.078281 4.370812 14 C 4.680648 5.947298 2.488207 10.073130 5.803261 15 C 5.858660 7.025354 3.185457 10.380536 6.912646 16 C 4.789190 6.488023 1.302884 8.904413 6.062146 17 C 6.095690 8.089035 2.309152 7.764550 7.410149 18 C 5.372363 7.481389 1.384497 6.867281 6.681840 19 C 8.488014 10.653757 6.504231 1.156725 9.390021 20 C 5.808262 8.033929 2.472244 5.393939 7.042933 21 C 6.747659 8.997011 3.749728 4.828776 7.941789 22 C 7.494201 9.750915 4.895409 3.506183 8.590782 23 C 7.423415 9.642056 5.107668 2.585251 8.434633 24 C 6.579169 8.749091 4.262611 3.506935 7.591348 25 C 5.720330 7.906364 2.878182 4.830806 6.854801 26 C 4.096688 4.436412 4.468815 11.409833 4.740334 27 C 4.484909 4.582129 5.217075 11.560386 4.895029 28 C 5.561663 5.159313 6.561082 12.867291 5.736969 29 C 6.247112 5.595431 7.248108 13.972069 6.391723 30 C 5.975103 5.470953 6.735040 13.858947 6.272739 31 C 4.966330 4.907757 5.415158 12.646416 5.492976 32 H 2.101450 2.154525 6.520050 10.005004 1.079538 33 H 3.237742 2.146584 6.243085 12.472753 3.154494 34 H 3.399564 5.158124 1.948459 8.208483 4.546274 35 H 5.119037 6.145186 3.324108 10.963315 6.177339 36 H 6.944962 8.958025 3.351989 7.723638 8.241565 37 H 7.113636 9.320087 4.095364 5.627604 8.328408 38 H 8.331004 10.575910 5.852339 3.491002 9.398834 39 H 6.828558 8.891688 4.896305 3.492903 7.728726 40 H 5.278785 7.357253 2.528717 5.639595 6.390241 41 H 4.289942 4.668725 4.958711 10.748188 4.721882 42 H 7.190986 6.321226 8.317221 14.967061 7.214585 43 H 6.761462 6.122371 7.497608 14.777361 7.024753 44 H 3.261908 3.961779 4.122594 11.072669 4.122962 45 H 2.525481 4.190996 2.829415 9.327961 3.756475 46 H 5.816257 7.116003 3.013661 9.661054 6.861380 47 H 6.743460 7.995034 3.474066 10.550734 7.856820 48 H 6.194936 7.030045 4.193915 11.346640 7.109983 11 12 13 14 15 11 C 0.000000 12 C 2.537904 0.000000 13 C 3.419062 1.562218 0.000000 14 C 4.824025 2.552190 1.575436 0.000000 15 C 5.946096 3.942472 2.589650 1.542405 0.000000 16 C 5.493193 2.989787 2.541782 1.510775 2.495306 17 C 7.255856 4.812918 4.845068 3.930306 4.697768 18 C 6.769367 4.445098 4.313779 3.687866 4.368041 19 C 10.587969 9.083800 8.999332 8.947841 9.285703 20 C 7.527481 5.449598 5.337375 4.953617 5.498142 21 C 8.554232 6.523325 6.601585 6.175217 6.784034 22 C 9.456234 7.610277 7.671100 7.373759 7.900668 23 C 9.454526 7.790295 7.698582 7.571489 7.958012 24 C 8.537687 6.919390 6.650052 6.619179 6.901049 25 C 7.531837 5.705990 5.386990 5.254498 5.592723 26 C 3.347552 2.540077 1.532890 2.557865 3.016303 27 C 3.792674 3.608210 2.544262 3.645947 3.698748 28 C 4.454946 4.750738 3.816274 4.789371 4.675251 29 C 4.752441 5.124557 4.369480 5.152357 5.102032 30 C 4.397557 4.435899 3.865009 4.447835 4.628200 31 C 3.695590 3.148611 2.576588 3.151716 3.611462 32 H 3.140664 4.482203 5.303454 6.717071 7.784712 33 H 1.078619 2.875160 3.606753 4.883404 5.936986 34 H 4.486543 2.707741 1.945518 2.483356 3.096929 35 H 4.909740 2.728184 2.170882 1.090789 2.152355 36 H 8.157787 5.758817 5.897772 4.962729 5.696547 37 H 8.805773 6.691848 6.904900 6.349167 7.059725 38 H 10.307886 8.481127 8.637443 8.304293 8.872560 39 H 8.775358 7.359615 6.978046 7.087859 7.243404 40 H 6.949123 5.190640 4.654092 4.628820 4.835841 41 H 4.091620 3.844717 2.737220 3.887647 3.869981 42 H 5.583580 6.171611 5.451344 6.200714 6.060802 43 H 5.031343 5.117506 4.712961 5.120480 5.328912 44 H 2.732986 1.089152 2.194536 2.805212 4.225174 45 H 3.309985 1.088433 2.179376 2.739713 4.202275 46 H 6.177249 4.279922 2.835772 2.183976 1.090905 47 H 6.878849 4.721008 3.532977 2.172125 1.091736 48 H 5.920001 4.258553 2.852166 2.182369 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442603 0.000000 18 C 2.237719 1.371180 0.000000 19 C 7.757061 6.621471 5.710560 0.000000 20 C 3.607355 2.539450 1.473412 4.237215 0.000000 21 C 4.740499 3.027677 2.508239 3.720397 1.405078 22 C 5.996765 4.408632 3.781456 2.454250 2.428818 23 C 6.344961 5.217905 4.282042 1.428526 2.808690 24 C 5.555787 4.956880 3.773806 2.454100 2.429012 25 C 4.169957 3.776698 2.494989 3.721707 1.404064 26 C 3.892561 6.284005 5.802234 10.359460 6.816994 27 C 4.896679 7.269481 6.589717 10.575451 7.409601 28 C 6.148561 8.560273 7.938224 11.903290 8.783827 29 C 6.612411 9.035847 8.600192 12.968738 9.597398 30 C 5.910999 8.271325 8.020340 12.804082 9.156471 31 C 4.572413 6.911993 6.672892 11.570807 7.834460 32 H 6.856198 8.016707 7.207266 9.238696 7.367733 33 H 5.760787 7.663397 7.302810 11.476988 8.203579 34 H 2.441782 4.206805 3.200928 7.151834 3.819599 35 H 2.116779 4.264405 4.338618 9.824153 5.713805 36 H 3.498366 1.078006 2.214409 6.620096 2.944975 37 H 4.853603 2.734741 2.735206 4.581028 2.164051 38 H 6.882833 5.064981 4.651395 2.677477 3.408953 39 H 6.191796 5.895243 4.640177 2.677796 3.409138 40 H 3.791772 4.054928 2.698461 4.590516 2.153087 41 H 4.911875 7.163637 6.307733 9.806201 6.940031 42 H 7.674104 10.100332 9.672852 13.979794 10.662856 43 H 6.558293 8.837094 8.726315 13.704193 9.937993 44 H 3.380353 5.137764 5.042234 9.980731 6.189010 45 H 2.577693 3.955480 3.602830 8.241484 4.570647 46 H 2.786541 4.829067 4.218235 8.603421 5.112521 47 H 2.698612 4.503133 4.408244 9.447218 5.592369 48 H 3.448786 5.728760 5.424151 10.267532 6.547408 21 22 23 24 25 21 C 0.000000 22 C 1.385703 0.000000 23 C 2.414610 1.404039 0.000000 24 C 2.789728 2.427004 1.402456 0.000000 25 C 2.414930 2.790075 2.414869 1.387387 0.000000 26 C 8.110502 9.153635 9.098480 7.970896 6.753746 27 C 8.759933 9.668634 9.413799 8.174393 7.084835 28 C 10.138436 11.046746 10.765928 9.503705 8.439236 29 C 10.919135 11.926618 11.769146 10.558433 9.412653 30 C 10.415422 11.523830 11.528850 10.410863 9.174385 31 C 9.067498 10.199962 10.267294 9.201964 7.933134 32 H 8.174497 8.666229 8.417324 7.631158 7.074696 33 H 9.259961 10.243572 10.294486 9.358033 8.274721 34 H 5.166083 6.061079 5.899503 4.765337 3.566949 35 H 6.825297 8.096100 8.424138 7.559085 6.180566 36 H 2.924950 4.251861 5.288328 5.305824 4.308854 37 H 1.082626 2.128793 3.388369 3.872183 3.402795 38 H 2.144731 1.082655 2.159014 3.408376 3.872716 39 H 3.872525 3.408717 2.157622 1.082798 2.146308 40 H 3.396333 3.871574 3.393410 2.138935 1.081507 41 H 8.305034 9.099330 8.715216 7.426374 6.438565 42 H 11.991780 12.987722 12.800367 11.568779 10.445636 43 H 11.153081 12.313798 12.400071 11.325896 10.056343 44 H 7.185290 8.352517 8.655932 7.853374 6.600735 45 H 5.545838 6.649529 6.931646 6.182116 4.978271 46 H 6.461168 7.449547 7.338892 6.189455 4.962486 47 H 6.775928 7.933945 8.104947 7.152766 5.844686 48 H 7.849717 8.953758 8.961871 7.852787 6.571317 26 27 28 29 30 26 C 0.000000 27 C 1.398773 0.000000 28 C 2.409114 1.384199 0.000000 29 C 2.836671 2.433158 1.384128 0.000000 30 C 2.450370 2.787935 2.376846 1.392292 0.000000 31 C 1.396109 2.376698 2.712617 2.395112 1.384477 32 H 5.716955 5.739214 6.554877 7.293663 7.276239 33 H 3.174789 3.713599 4.127355 4.121237 3.629276 34 H 3.209533 3.611859 4.993223 5.888998 5.653555 35 H 2.793827 4.077162 5.036958 5.106738 4.150919 36 H 7.332621 8.341606 9.627570 10.072389 9.262579 37 H 8.428443 9.218368 10.585698 11.255946 10.628925 38 H 10.138424 10.698594 12.079978 12.932264 12.484223 39 H 8.178669 8.197560 9.471792 10.616583 10.610675 40 H 5.917690 6.133513 7.465359 8.485910 8.338234 41 H 2.150499 1.080254 2.142848 3.403392 3.868001 42 H 3.918632 3.408319 2.149128 1.082139 2.164089 43 H 3.415632 3.869899 3.373102 2.162417 1.082473 44 H 2.780706 4.034170 4.981288 5.057186 4.122772 45 H 3.477978 4.499155 5.727520 6.170821 5.473157 46 H 3.352821 3.694964 4.752242 5.441429 5.213997 47 H 4.021267 4.760790 5.658542 5.963987 5.390724 48 H 2.682721 3.235880 3.954819 4.239805 3.825508 31 32 33 34 35 31 C 0.000000 32 H 6.533772 0.000000 33 H 3.116066 4.167154 0.000000 34 H 4.457219 5.193829 5.037326 0.000000 35 H 2.877132 7.161069 4.772920 3.484695 0.000000 36 H 7.904521 8.797195 8.572520 5.247090 5.201950 37 H 9.256638 8.619226 9.451554 5.704183 6.847475 38 H 11.143500 9.431133 11.100883 7.088035 8.964664 39 H 9.479517 7.688700 9.618226 5.037544 8.090666 40 H 7.155877 6.677320 7.653173 2.759143 5.638280 41 H 3.365731 5.429933 4.276732 3.168033 4.553699 42 H 3.387535 8.072965 4.888830 6.939281 6.113020 43 H 2.136401 8.046215 4.124310 6.576903 4.621969 44 H 2.871542 5.155498 2.708899 3.676590 2.534703 45 H 4.144841 4.603969 3.805215 2.591265 3.015215 46 H 4.249029 7.633578 6.314565 2.697340 3.065905 47 H 4.416817 8.728207 6.836928 3.906259 2.496870 48 H 3.043896 8.025762 5.749377 3.768847 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.285572 0.000000 38 H 4.701467 2.449140 0.000000 39 H 6.321317 4.954959 4.304034 0.000000 40 H 4.789266 4.300885 4.954220 2.464918 0.000000 41 H 8.237431 8.871750 10.149769 7.349177 5.443640 42 H 11.133359 12.335366 13.999203 11.584945 9.498901 43 H 9.779627 11.285539 13.244445 11.576891 9.260816 44 H 6.014809 7.213922 9.170881 8.354491 6.134402 45 H 4.849136 5.667951 7.478739 6.732758 4.632795 46 H 5.840628 6.892344 8.466968 6.418214 4.103322 47 H 5.395173 6.952566 8.851428 7.577552 5.212653 48 H 6.723594 8.128292 9.936798 8.118520 5.746645 41 42 43 44 45 41 H 0.000000 42 H 4.286973 0.000000 43 H 4.950092 2.519786 0.000000 44 H 4.510793 6.058096 4.603094 0.000000 45 H 4.567937 7.229214 6.130172 1.765430 0.000000 46 H 3.562168 6.388287 6.036181 4.794968 4.459819 47 H 4.950710 6.872853 5.955056 4.886571 4.838759 48 H 3.620808 5.131896 4.504750 4.413699 4.754827 46 47 48 46 H 0.000000 47 H 1.770585 0.000000 48 H 1.772469 1.767021 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): 0.2257923 0.0705895 0.0648348 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 3100.8274456872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.001944 0.000347 -0.000212 Rot= 1.000000 -0.000008 -0.000025 0.000043 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3568 3424. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2134 327. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482631 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005617 -0.000003229 -0.000003992 2 9 -0.000005912 0.000006096 -0.000003410 3 9 -0.000015639 0.000004879 0.000010274 4 8 -0.000008182 0.000005270 0.000007269 5 7 0.000010382 -0.000004167 0.000000812 6 7 -0.000022854 0.000016320 0.000027179 7 7 -0.000026495 0.000035853 0.000031456 8 7 0.000022587 -0.000009865 0.000004748 9 7 0.000013408 -0.000009516 0.000009828 10 6 0.000022195 -0.000037048 -0.000040184 11 6 0.000031559 -0.000006545 -0.000029675 12 6 -0.000000624 0.000015455 0.000008763 13 6 0.000008854 0.000002027 0.000008861 14 6 -0.000019381 -0.000006297 -0.000001323 15 6 0.000010543 0.000000214 -0.000002356 16 6 -0.000023604 0.000018033 -0.000000413 17 6 0.000003270 0.000003733 0.000010400 18 6 -0.000006159 0.000003891 -0.000017007 19 6 -0.000020513 0.000007595 -0.000020511 20 6 -0.000003993 -0.000000530 0.000003409 21 6 -0.000002963 0.000001193 0.000008808 22 6 -0.000005229 -0.000001161 0.000011947 23 6 0.000006003 -0.000002949 -0.000001633 24 6 0.000010234 -0.000005680 -0.000005051 25 6 0.000008757 -0.000005458 -0.000005939 26 6 0.000009032 -0.000004296 -0.000002279 27 6 -0.000016453 0.000005250 0.000009865 28 6 0.000030825 -0.000008890 -0.000021241 29 6 -0.000016877 0.000004038 0.000012898 30 6 -0.000001149 0.000002695 -0.000002936 31 6 0.000004279 -0.000003880 -0.000000743 32 1 -0.000001512 -0.000002797 0.000001045 33 1 0.000000857 -0.000004384 0.000004472 34 1 -0.000004114 0.000000503 -0.000018214 35 1 0.000000701 -0.000012258 0.000002662 36 1 0.000000585 0.000001375 0.000000243 37 1 0.000002040 -0.000001828 -0.000001126 38 1 -0.000001334 -0.000000191 -0.000002037 39 1 -0.000001269 -0.000001301 -0.000003552 40 1 -0.000001526 -0.000000075 0.000000004 41 1 0.000002484 -0.000003676 0.000000947 42 1 0.000000582 0.000001465 -0.000001919 43 1 0.000001917 0.000001589 0.000000923 44 1 0.000003772 -0.000006143 0.000012234 45 1 0.000002297 -0.000002501 -0.000005353 46 1 -0.000004229 -0.000001207 -0.000001332 47 1 -0.000000511 0.000005393 0.000001473 48 1 -0.000002256 0.000003001 0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040184 RMS 0.000011497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029490 RMS 0.000006149 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= -7.30D-08 DEPred=-6.84D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.38D-03 DXMaxT set to 3.98D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00201 0.00235 0.00359 0.00463 Eigenvalues --- 0.00754 0.00854 0.01236 0.01509 0.01590 Eigenvalues --- 0.01762 0.01828 0.01917 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02147 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02194 0.02197 0.02204 Eigenvalues --- 0.02228 0.02237 0.02259 0.02273 0.02284 Eigenvalues --- 0.02333 0.02455 0.02472 0.02741 0.03310 Eigenvalues --- 0.04318 0.04359 0.04699 0.05007 0.05299 Eigenvalues --- 0.05418 0.05494 0.05616 0.06011 0.06085 Eigenvalues --- 0.07057 0.08176 0.08636 0.09745 0.12845 Eigenvalues --- 0.15668 0.15786 0.15942 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16021 0.16143 0.16295 0.16965 0.17782 Eigenvalues --- 0.18323 0.19423 0.20924 0.22030 0.22201 Eigenvalues --- 0.22355 0.22959 0.23004 0.23525 0.23651 Eigenvalues --- 0.24302 0.24456 0.24713 0.24923 0.24976 Eigenvalues --- 0.25061 0.25072 0.25311 0.25717 0.26226 Eigenvalues --- 0.27221 0.28090 0.28298 0.28569 0.29326 Eigenvalues --- 0.30249 0.32147 0.34065 0.34594 0.34718 Eigenvalues --- 0.34781 0.34866 0.35039 0.35270 0.35554 Eigenvalues --- 0.35641 0.35656 0.35675 0.35693 0.35763 Eigenvalues --- 0.35811 0.36021 0.36144 0.36252 0.36938 Eigenvalues --- 0.37472 0.38109 0.41382 0.41520 0.42165 Eigenvalues --- 0.42638 0.42896 0.44113 0.45191 0.45925 Eigenvalues --- 0.46310 0.46397 0.46705 0.46972 0.47245 Eigenvalues --- 0.47894 0.48284 0.49076 0.49542 0.50846 Eigenvalues --- 0.51403 0.52743 0.53391 0.54598 0.59601 Eigenvalues --- 0.63604 0.66858 1.32491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.40593558D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80900 0.68489 -0.56618 -0.11491 0.16482 RFO-DIIS coefs: 0.02238 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054290 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30602 -0.00001 -0.00008 0.00003 -0.00005 3.30597 R2 3.25900 0.00000 0.00002 -0.00000 0.00002 3.25902 R3 2.58436 0.00000 -0.00001 0.00001 0.00000 2.58436 R4 2.57179 -0.00002 0.00009 -0.00008 0.00000 2.57180 R5 2.67792 -0.00002 0.00001 -0.00002 -0.00001 2.67792 R6 1.84424 -0.00002 0.00001 -0.00002 -0.00001 1.84423 R7 2.57095 -0.00001 0.00001 -0.00001 -0.00000 2.57095 R8 2.54904 0.00001 -0.00004 0.00004 -0.00000 2.54904 R9 2.75197 0.00001 -0.00002 0.00001 -0.00001 2.75196 R10 2.49755 0.00000 0.00003 -0.00001 0.00001 2.49757 R11 2.57377 0.00000 -0.00005 0.00003 -0.00002 2.57375 R12 2.50198 -0.00001 0.00004 -0.00003 0.00001 2.50199 R13 2.46209 0.00002 0.00002 0.00000 0.00002 2.46212 R14 2.61632 -0.00000 0.00000 -0.00001 -0.00001 2.61631 R15 2.18589 0.00002 -0.00002 0.00002 -0.00000 2.18589 R16 2.04003 -0.00000 0.00001 -0.00001 0.00000 2.04003 R17 2.03829 -0.00000 0.00000 -0.00001 -0.00000 2.03829 R18 2.95217 0.00001 -0.00000 0.00001 0.00001 2.95217 R19 2.05820 -0.00001 0.00001 -0.00002 -0.00000 2.05819 R20 2.05684 -0.00000 0.00001 -0.00002 -0.00000 2.05684 R21 2.97714 0.00001 -0.00015 0.00013 -0.00002 2.97712 R22 2.89674 0.00000 0.00001 0.00001 0.00002 2.89676 R23 2.91472 -0.00000 0.00002 -0.00001 0.00001 2.91473 R24 2.85495 -0.00001 0.00002 -0.00002 0.00000 2.85495 R25 2.06129 -0.00001 0.00002 -0.00002 -0.00000 2.06129 R26 2.06151 -0.00000 0.00001 -0.00001 0.00000 2.06151 R27 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R28 2.06180 -0.00000 0.00000 -0.00000 0.00000 2.06180 R29 2.59115 0.00000 -0.00000 -0.00000 -0.00000 2.59115 R30 2.03714 -0.00000 0.00001 -0.00000 0.00000 2.03714 R31 2.78434 0.00001 -0.00002 0.00002 0.00000 2.78435 R32 2.69952 -0.00001 0.00003 -0.00003 0.00000 2.69952 R33 2.65521 0.00001 -0.00002 0.00002 0.00000 2.65521 R34 2.65330 0.00001 -0.00003 0.00003 0.00000 2.65330 R35 2.61860 -0.00000 -0.00000 -0.00000 -0.00000 2.61860 R36 2.04587 -0.00000 0.00001 -0.00000 0.00000 2.04587 R37 2.65325 0.00001 -0.00001 0.00002 0.00001 2.65326 R38 2.04592 -0.00000 0.00001 -0.00000 0.00000 2.04592 R39 2.65026 0.00001 -0.00001 0.00001 0.00000 2.65026 R40 2.62178 -0.00000 0.00000 -0.00001 -0.00000 2.62178 R41 2.04619 -0.00000 0.00001 -0.00000 0.00000 2.04620 R42 2.04375 -0.00000 0.00000 -0.00000 0.00000 2.04375 R43 2.64330 -0.00001 -0.00001 0.00000 -0.00001 2.64329 R44 2.63826 0.00001 0.00004 -0.00002 0.00002 2.63828 R45 2.61576 0.00000 -0.00000 0.00001 0.00001 2.61576 R46 2.04138 0.00001 -0.00001 0.00001 0.00000 2.04139 R47 2.61562 0.00001 -0.00005 0.00004 -0.00001 2.61561 R48 2.63105 -0.00001 0.00004 -0.00003 0.00001 2.63106 R49 2.04495 0.00000 -0.00001 0.00001 -0.00000 2.04495 R50 2.61628 -0.00000 -0.00002 0.00001 -0.00001 2.61627 R51 2.04558 -0.00000 0.00000 -0.00000 -0.00000 2.04558 A1 1.55944 0.00000 0.00002 -0.00001 0.00001 1.55945 A2 1.87346 -0.00001 -0.00006 0.00006 -0.00000 1.87346 A3 1.90610 0.00000 -0.00000 -0.00000 -0.00001 1.90609 A4 2.11630 -0.00001 0.00004 -0.00005 -0.00002 2.11628 A5 2.26077 0.00001 -0.00004 0.00006 0.00002 2.26079 A6 1.79511 -0.00001 0.00001 0.00001 0.00001 1.79513 A7 1.79314 -0.00000 0.00002 -0.00000 0.00002 1.79316 A8 1.96723 -0.00001 -0.00001 -0.00001 -0.00002 1.96721 A9 2.00236 0.00001 -0.00002 -0.00000 -0.00002 2.00235 A10 2.12591 -0.00001 -0.00001 0.00000 -0.00001 2.12590 A11 2.15489 -0.00000 0.00003 -0.00000 0.00003 2.15491 A12 1.92806 -0.00000 -0.00001 0.00000 -0.00001 1.92805 A13 2.15049 -0.00000 0.00010 -0.00008 0.00002 2.15050 A14 2.20459 0.00000 -0.00009 0.00008 -0.00002 2.20458 A15 1.98759 -0.00000 0.00000 -0.00002 -0.00001 1.98757 A16 1.89149 0.00000 -0.00002 0.00006 0.00005 1.89154 A17 1.85492 0.00000 -0.00002 -0.00000 -0.00002 1.85490 A18 1.92779 0.00000 0.00004 -0.00001 0.00003 1.92782 A19 1.90779 -0.00000 -0.00002 -0.00001 -0.00003 1.90776 A20 1.89079 -0.00000 0.00002 -0.00002 -0.00001 1.89079 A21 1.91448 -0.00000 -0.00005 0.00001 -0.00004 1.91445 A22 1.92449 -0.00001 0.00001 -0.00002 -0.00001 1.92448 A23 1.86687 -0.00001 -0.00008 0.00004 -0.00004 1.86683 A24 1.89996 0.00000 0.00002 0.00002 0.00005 1.90000 A25 1.92512 0.00000 0.00009 -0.00005 0.00004 1.92516 A26 1.93289 0.00000 0.00000 -0.00000 -0.00000 1.93289 A27 1.96026 -0.00000 0.00003 -0.00004 -0.00001 1.96025 A28 1.93513 -0.00002 0.00006 -0.00007 -0.00002 1.93511 A29 1.87849 0.00001 -0.00007 0.00009 0.00003 1.87851 A30 1.91328 0.00001 -0.00010 0.00008 -0.00001 1.91326 A31 1.89246 -0.00001 0.00003 -0.00003 -0.00000 1.89246 A32 1.88177 0.00000 0.00005 -0.00003 0.00002 1.88179 A33 1.93562 0.00001 -0.00007 0.00007 -0.00000 1.93562 A34 1.91840 -0.00001 0.00003 -0.00004 -0.00001 1.91839 A35 1.93323 -0.00000 0.00004 -0.00003 0.00001 1.93324 A36 1.89244 -0.00000 -0.00000 0.00000 0.00000 1.89244 A37 1.89626 0.00000 -0.00003 0.00002 -0.00000 1.89626 A38 1.88668 0.00000 0.00003 -0.00002 0.00001 1.88668 A39 1.97957 0.00000 0.00001 0.00001 0.00001 1.97958 A40 2.13613 0.00001 0.00010 -0.00003 0.00007 2.13620 A41 2.16722 -0.00001 -0.00010 0.00002 -0.00008 2.16714 A42 1.93143 -0.00000 -0.00003 0.00000 -0.00002 1.93141 A43 2.09975 -0.00000 -0.00000 0.00001 0.00001 2.09976 A44 2.25188 0.00000 0.00003 -0.00002 0.00001 2.25189 A45 1.98706 0.00001 0.00001 0.00001 0.00002 1.98708 A46 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A47 2.20608 -0.00001 -0.00001 -0.00001 -0.00002 2.20606 A48 2.11567 -0.00000 -0.00002 0.00001 -0.00001 2.11566 A49 2.09827 -0.00000 0.00002 -0.00003 -0.00001 2.09826 A50 2.06924 0.00000 -0.00000 0.00002 0.00002 2.06926 A51 2.11160 -0.00000 0.00000 -0.00001 -0.00001 2.11159 A52 2.10033 0.00000 -0.00001 0.00000 -0.00001 2.10033 A53 2.07119 0.00000 0.00001 0.00001 0.00002 2.07121 A54 2.09240 -0.00000 0.00001 -0.00002 -0.00000 2.09239 A55 2.09721 -0.00000 0.00001 -0.00001 0.00000 2.09722 A56 2.09356 0.00000 -0.00002 0.00003 0.00000 2.09356 A57 2.09602 -0.00000 0.00002 -0.00002 -0.00000 2.09601 A58 2.09774 -0.00000 0.00002 -0.00002 -0.00001 2.09773 A59 2.08943 0.00001 -0.00003 0.00004 0.00001 2.08944 A60 2.09265 -0.00001 0.00003 -0.00003 -0.00000 2.09265 A61 2.09341 0.00000 -0.00003 0.00003 0.00000 2.09341 A62 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A63 2.11104 -0.00000 -0.00001 0.00000 -0.00001 2.11103 A64 2.08538 -0.00000 0.00002 -0.00002 0.00000 2.08538 A65 2.08675 0.00000 -0.00000 0.00001 0.00001 2.08675 A66 2.10054 -0.00002 -0.00003 0.00001 -0.00002 2.10053 A67 2.14921 0.00002 0.00001 0.00000 0.00001 2.14922 A68 2.03340 -0.00000 0.00002 -0.00001 0.00000 2.03340 A69 2.09293 0.00001 -0.00004 0.00004 -0.00001 2.09292 A70 2.09062 -0.00000 -0.00001 -0.00000 -0.00001 2.09061 A71 2.09964 -0.00000 0.00005 -0.00004 0.00002 2.09965 A72 2.06467 0.00000 -0.00003 0.00002 -0.00000 2.06466 A73 2.07130 0.00001 -0.00004 0.00004 -0.00000 2.07130 A74 2.14722 -0.00001 0.00006 -0.00006 0.00000 2.14722 A75 2.05528 0.00001 -0.00003 0.00003 0.00000 2.05528 A76 2.10759 -0.00000 0.00002 -0.00003 -0.00001 2.10758 A77 2.12031 -0.00000 0.00001 -0.00001 0.00000 2.12032 A78 2.08059 0.00000 0.00000 -0.00000 -0.00000 2.08058 A79 2.11703 -0.00000 0.00002 -0.00001 0.00000 2.11704 A80 2.08557 0.00000 -0.00002 0.00002 -0.00000 2.08557 A81 2.08239 0.00001 -0.00000 0.00001 0.00001 2.08240 A82 2.04384 -0.00001 0.00001 -0.00002 -0.00001 2.04383 A83 2.15696 -0.00000 -0.00001 0.00000 -0.00000 2.15696 A84 3.14106 -0.00000 0.00002 -0.00000 0.00002 3.14108 A85 3.14236 -0.00000 -0.00012 0.00009 -0.00003 3.14233 D1 -0.00114 0.00000 0.00007 -0.00005 0.00002 -0.00112 D2 3.11663 0.00000 0.00010 -0.00003 0.00007 3.11670 D3 0.00618 -0.00000 -0.00007 0.00005 -0.00001 0.00616 D4 -3.12017 -0.00000 0.00006 0.00001 0.00007 -3.12010 D5 1.31555 0.00001 0.00042 -0.00011 0.00031 1.31586 D6 -0.77667 0.00000 0.00042 -0.00014 0.00028 -0.77639 D7 -2.87965 0.00001 0.00046 -0.00015 0.00031 -2.87933 D8 -0.00377 -0.00001 -0.00006 -0.00009 -0.00015 -0.00393 D9 -3.13839 -0.00001 0.00003 -0.00009 -0.00006 -3.13845 D10 0.00379 -0.00001 -0.00007 -0.00004 -0.00011 0.00368 D11 -3.12763 0.00000 -0.00003 0.00007 0.00005 -3.12759 D12 3.13765 -0.00001 -0.00017 -0.00005 -0.00021 3.13744 D13 0.00623 0.00000 -0.00013 0.00007 -0.00006 0.00617 D14 -1.61955 -0.00000 -0.00041 -0.00004 -0.00044 -1.61999 D15 2.51075 -0.00001 -0.00045 -0.00006 -0.00050 2.51025 D16 0.48179 -0.00001 -0.00045 -0.00006 -0.00051 0.48128 D17 1.53058 0.00000 -0.00029 -0.00003 -0.00033 1.53026 D18 -0.62230 -0.00000 -0.00033 -0.00006 -0.00039 -0.62269 D19 -2.65126 -0.00000 -0.00033 -0.00006 -0.00039 -2.65166 D20 0.00267 0.00002 0.00016 0.00021 0.00037 0.00304 D21 3.13750 -0.00000 -0.00004 -0.00000 -0.00004 3.13746 D22 -0.00050 -0.00003 -0.00020 -0.00023 -0.00044 -0.00093 D23 -3.13520 -0.00000 0.00000 -0.00002 -0.00002 -3.13522 D24 -0.00200 0.00002 0.00015 0.00016 0.00031 -0.00169 D25 3.12903 0.00001 0.00011 0.00004 0.00015 3.12918 D26 -0.00424 -0.00000 -0.00006 0.00004 -0.00002 -0.00426 D27 -3.12152 -0.00000 -0.00009 0.00002 -0.00007 -3.12160 D28 0.00926 -0.00000 0.00001 0.00001 0.00001 0.00927 D29 3.13721 -0.00000 0.00000 -0.00001 -0.00001 3.13720 D30 0.95316 -0.00000 -0.00006 -0.00004 -0.00010 0.95306 D31 3.06030 -0.00001 -0.00006 -0.00004 -0.00010 3.06020 D32 -1.09880 0.00000 0.00001 -0.00007 -0.00005 -1.09885 D33 3.08617 0.00000 -0.00005 0.00002 -0.00003 3.08614 D34 -1.08987 -0.00000 -0.00005 0.00002 -0.00003 -1.08990 D35 1.03421 0.00001 0.00002 -0.00000 0.00002 1.03423 D36 -1.11824 -0.00000 -0.00002 -0.00002 -0.00004 -1.11827 D37 0.98890 -0.00000 -0.00002 -0.00002 -0.00004 0.98886 D38 3.11299 0.00000 0.00005 -0.00004 0.00001 3.11300 D39 -1.09057 0.00000 0.00002 0.00004 0.00006 -1.09052 D40 1.05665 0.00000 -0.00004 0.00007 0.00002 1.05667 D41 3.11087 0.00000 0.00001 0.00004 0.00005 3.11091 D42 3.09163 0.00000 0.00006 0.00002 0.00008 3.09171 D43 -1.04433 0.00001 -0.00001 0.00005 0.00005 -1.04429 D44 1.00988 0.00000 0.00004 0.00003 0.00007 1.00995 D45 0.97228 -0.00001 -0.00007 0.00008 0.00000 0.97228 D46 3.11950 -0.00001 -0.00014 0.00010 -0.00003 3.11947 D47 -1.10947 -0.00001 -0.00008 0.00008 -0.00001 -1.10947 D48 -0.01622 -0.00000 0.00009 -0.00002 0.00007 -0.01616 D49 3.13538 -0.00000 0.00004 -0.00001 0.00003 3.13541 D50 2.06490 -0.00000 0.00003 -0.00002 0.00002 2.06492 D51 -1.06668 -0.00000 -0.00001 -0.00000 -0.00002 -1.06670 D52 -2.11382 0.00001 0.00013 -0.00002 0.00010 -2.11372 D53 1.03778 0.00001 0.00008 -0.00001 0.00007 1.03784 D54 1.03324 -0.00001 -0.00010 0.00011 0.00001 1.03325 D55 3.12568 -0.00001 -0.00012 0.00013 0.00000 3.12568 D56 -1.07376 -0.00001 -0.00004 0.00006 0.00002 -1.07374 D57 -1.12622 0.00001 -0.00012 0.00017 0.00005 -1.12617 D58 0.96622 0.00001 -0.00015 0.00019 0.00004 0.96626 D59 3.04997 0.00000 -0.00007 0.00012 0.00005 3.05002 D60 3.10680 0.00000 -0.00014 0.00018 0.00004 3.10683 D61 -1.08395 0.00000 -0.00017 0.00020 0.00003 -1.08392 D62 0.99980 -0.00000 -0.00009 0.00013 0.00004 0.99984 D63 2.32410 0.00000 -0.00023 -0.00007 -0.00031 2.32379 D64 -0.84391 0.00000 -0.00020 -0.00005 -0.00025 -0.84416 D65 -1.78496 -0.00000 -0.00022 -0.00011 -0.00033 -1.78529 D66 1.33022 -0.00000 -0.00019 -0.00009 -0.00028 1.32994 D67 0.27189 -0.00000 -0.00021 -0.00013 -0.00034 0.27155 D68 -2.89612 -0.00000 -0.00018 -0.00010 -0.00028 -2.89640 D69 -0.00991 0.00000 0.00005 -0.00004 0.00000 -0.00991 D70 -3.13679 0.00000 0.00005 -0.00003 0.00002 -3.13677 D71 3.11474 0.00000 -0.00010 0.00000 -0.00009 3.11465 D72 -0.01214 -0.00000 -0.00009 0.00002 -0.00007 -0.01221 D73 2.93536 -0.00000 -0.00063 0.00002 -0.00061 2.93475 D74 -0.20945 -0.00000 -0.00063 0.00001 -0.00062 -0.21008 D75 -0.22173 0.00000 -0.00063 -0.00000 -0.00063 -0.22236 D76 2.91664 0.00000 -0.00063 -0.00001 -0.00064 2.91599 D77 3.13133 -0.00000 -0.00002 -0.00003 -0.00005 3.13128 D78 -0.02251 0.00000 -0.00008 0.00000 -0.00008 -0.02258 D79 -0.00709 -0.00000 -0.00002 -0.00002 -0.00004 -0.00713 D80 3.12226 0.00000 -0.00008 0.00001 -0.00007 3.12219 D81 -3.13290 0.00000 0.00000 0.00003 0.00004 -3.13286 D82 0.00163 0.00000 -0.00001 0.00004 0.00003 0.00166 D83 0.00555 0.00000 0.00000 0.00002 0.00003 0.00558 D84 3.14008 0.00000 -0.00001 0.00003 0.00002 3.14010 D85 0.00407 0.00000 0.00002 0.00000 0.00002 0.00409 D86 3.13891 0.00000 -0.00001 0.00001 0.00000 3.13891 D87 -3.12548 -0.00000 0.00008 -0.00003 0.00005 -3.12543 D88 0.00936 -0.00000 0.00005 -0.00002 0.00004 0.00939 D89 3.14044 0.00000 -0.00001 0.00002 0.00001 3.14044 D90 0.00061 0.00000 -0.00000 0.00001 0.00001 0.00062 D91 0.00558 0.00000 0.00002 0.00000 0.00002 0.00561 D92 -3.13424 -0.00000 0.00002 -0.00000 0.00002 -3.13422 D93 3.14124 -0.00000 -0.00001 -0.00001 -0.00002 3.14122 D94 0.00175 -0.00000 -0.00001 0.00000 -0.00001 0.00174 D95 -0.00213 -0.00000 -0.00001 -0.00001 -0.00002 -0.00214 D96 3.14157 0.00000 -0.00001 0.00001 -0.00001 3.14156 D97 -0.00101 0.00000 0.00001 -0.00001 -0.00000 -0.00102 D98 -3.13554 0.00000 0.00003 -0.00002 0.00001 -3.13553 D99 3.13847 -0.00000 0.00001 -0.00002 -0.00001 3.13846 D100 0.00394 -0.00000 0.00003 -0.00003 -0.00000 0.00394 D101 -3.13313 -0.00000 -0.00003 0.00001 -0.00002 -3.13316 D102 0.01024 -0.00000 -0.00009 0.00005 -0.00004 0.01021 D103 -0.00091 0.00000 0.00001 -0.00000 0.00001 -0.00090 D104 -3.14071 0.00000 -0.00004 0.00004 -0.00001 -3.14072 D105 -0.00677 0.00000 0.00004 -0.00002 0.00002 -0.00675 D106 3.13430 0.00000 0.00003 -0.00001 0.00002 3.13432 D107 -3.13871 -0.00000 -0.00001 -0.00001 -0.00002 -3.13873 D108 0.00236 -0.00000 -0.00001 0.00000 -0.00001 0.00235 D109 3.14089 -0.00000 -0.00001 0.00001 0.00000 3.14089 D110 -0.00085 -0.00000 0.00001 -0.00001 -0.00000 -0.00085 D111 -0.00250 -0.00000 0.00005 -0.00003 0.00001 -0.00248 D112 3.13894 -0.00000 0.00006 -0.00005 0.00001 3.13896 D113 -3.14050 -0.00000 -0.00001 0.00000 -0.00001 -3.14051 D114 0.00083 -0.00000 0.00001 -0.00002 -0.00001 0.00083 D115 0.00124 0.00000 -0.00003 0.00002 -0.00000 0.00123 D116 -3.14061 -0.00000 -0.00001 0.00000 -0.00000 -3.14062 D117 0.00016 -0.00000 0.00003 -0.00002 0.00000 0.00016 D118 -3.14090 -0.00000 0.00003 -0.00003 0.00001 -3.14089 D119 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D120 0.00095 -0.00000 0.00001 -0.00000 0.00001 0.00096 D121 3.13907 0.00000 -0.00001 0.00002 0.00001 3.13908 D122 -0.00201 0.00000 -0.00000 0.00001 0.00001 -0.00201 D123 -0.00305 0.00000 -0.00001 0.00002 0.00001 -0.00304 D124 3.13906 0.00000 -0.00001 0.00001 0.00000 3.13906 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003115 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-3.869641D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936204 8.073732 6.761477 2 9 0 -1.994230 10.803866 2.727717 3 9 0 2.422764 9.277462 -0.058234 4 8 0 1.111823 8.452751 4.489568 5 7 0 1.110048 11.296580 5.055801 6 7 0 2.120985 11.110299 5.946997 7 7 0 2.629060 12.789933 4.522818 8 7 0 -0.481748 7.375303 6.520641 9 7 0 3.725389 4.035706 11.958967 10 6 0 3.004204 12.024449 5.585017 11 6 0 1.435237 12.304110 4.219947 12 6 0 -0.095307 10.480504 5.099096 13 6 0 -0.038667 9.219483 4.178685 14 6 0 -1.342102 8.364227 4.405746 15 6 0 -1.401995 7.131231 3.480998 16 6 0 -1.452617 7.923598 5.846605 17 6 0 -2.153254 7.343534 8.113528 18 6 0 -0.849872 7.041880 7.812977 19 6 0 2.955392 4.544761 11.261845 20 6 0 0.129893 6.406104 8.711194 21 6 0 -0.120102 6.278133 10.087918 22 6 0 0.799466 5.668479 10.926302 23 6 0 2.003651 5.172794 10.401353 24 6 0 2.268297 5.298980 9.029884 25 6 0 1.339507 5.909593 8.199621 26 6 0 0.086763 9.638503 2.709513 27 6 0 1.208469 9.265857 1.961543 28 6 0 1.317178 9.657632 0.638398 29 6 0 0.354736 10.415995 -0.005330 30 6 0 -0.767792 10.795472 0.725708 31 6 0 -0.875641 10.404920 2.049565 32 1 0 3.942147 12.146835 6.105292 33 1 0 0.786453 12.649697 3.430603 34 1 0 0.932434 7.985704 5.327490 35 1 0 -2.198682 9.002570 4.185278 36 1 0 -2.696369 7.170534 9.028511 37 1 0 -1.035396 6.666835 10.515972 38 1 0 0.594253 5.579238 11.985579 39 1 0 3.195798 4.918049 8.621119 40 1 0 1.546715 5.998950 7.141916 41 1 0 1.985648 8.671645 2.419642 42 1 0 0.476986 10.701141 -1.042042 43 1 0 -1.555768 11.388201 0.279037 44 1 0 -0.944682 11.108178 4.832948 45 1 0 -0.213434 10.165479 6.134224 46 1 0 -0.541751 6.480432 3.643834 47 1 0 -2.310158 6.559557 3.681772 48 1 0 -1.416885 7.434093 2.432922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961066 0.000000 3 F 8.756481 5.440705 0.000000 4 O 4.657440 4.275445 4.804292 0.000000 5 N 5.446856 3.911430 5.652735 2.899653 0.000000 6 N 5.954769 5.233800 6.285949 3.194537 1.360487 7 N 7.630616 5.342439 5.776335 4.595025 2.195807 8 N 2.563232 5.331878 7.438817 2.797431 4.478391 9 N 9.364634 12.796016 13.175203 9.062723 10.354421 10 C 7.230537 5.885433 6.303196 4.187856 2.097067 11 C 6.592797 4.029730 5.332788 3.874307 1.348894 12 C 4.077592 3.055145 5.863962 2.437308 1.456274 13 C 4.047133 2.905135 4.900355 1.417093 2.530457 14 C 2.859199 3.031979 5.910612 2.456951 3.877410 15 C 3.742145 3.795580 5.635712 3.013786 5.112778 16 C 1.749446 4.279808 7.191568 2.949221 4.309250 17 C 1.724598 6.403604 9.563353 5.002417 5.968702 18 C 2.554045 6.428216 8.812714 4.108996 5.435603 19 C 8.210837 11.683600 12.281138 8.033360 9.354537 20 C 3.997915 7.723613 9.508145 4.793232 6.183798 21 C 4.713789 8.841220 10.881477 6.130915 7.212509 22 C 6.089847 10.069446 11.675611 7.020063 8.138475 23 C 6.787215 10.323600 11.243972 6.819287 8.177665 24 C 6.319157 9.390965 9.922000 5.647847 7.287393 25 C 5.003344 8.062843 8.983772 4.503774 6.241465 26 C 5.291999 2.385149 3.639735 2.371782 3.049819 27 C 6.452817 3.634526 2.356724 2.657328 3.702426 28 C 7.621817 4.079771 1.360935 4.040473 4.716196 29 C 7.880747 3.624587 2.361312 4.963025 5.192396 30 C 6.967093 2.347820 3.619195 4.815385 4.746272 31 C 5.646457 1.367585 4.073506 3.703321 3.711532 32 H 8.020751 6.960758 6.966411 4.926211 3.137698 33 H 6.774389 3.410768 5.120690 4.340695 2.139370 34 H 4.126793 4.823507 5.735482 0.975924 3.326750 35 H 2.836103 2.326146 6.280185 3.369619 4.119221 36 H 2.452086 7.307127 10.640188 6.062047 6.877172 37 H 4.437190 8.870812 11.427514 6.642108 7.473349 38 H 6.780698 10.940978 12.730819 8.044572 8.998660 39 H 7.142692 9.813839 9.743369 5.822953 7.599178 40 H 4.954393 7.423655 7.959790 3.639398 5.710292 41 H 6.590422 4.525562 2.588041 2.257449 3.821818 42 H 8.913364 4.508719 2.603995 6.004746 6.159464 43 H 7.410354 2.555334 4.516379 5.784590 5.471055 44 H 4.110139 2.371952 6.214087 3.376154 2.075349 45 H 3.490319 3.896545 6.788568 2.719309 2.047923 46 H 4.241663 4.651994 5.506091 2.709172 5.283689 47 H 3.488445 4.361673 6.616283 3.993328 6.002096 48 H 4.631831 3.431560 4.934245 3.414941 5.308832 6 7 8 9 10 6 N 0.000000 7 N 2.259999 0.000000 8 N 4.588407 6.556420 0.000000 9 N 9.421665 11.538403 7.643841 0.000000 10 C 1.321656 1.361971 5.885729 10.245358 0.000000 11 C 2.208650 1.323997 5.767249 11.554382 2.098400 12 C 2.455102 3.617697 3.436918 10.158296 3.496691 13 C 3.371381 4.470269 3.013649 10.078316 4.370888 14 C 4.680741 5.947328 2.488164 10.073068 5.803299 15 C 5.858798 7.025361 3.185256 10.380188 6.912674 16 C 4.789131 6.487967 1.302897 8.904405 6.062067 17 C 6.095202 8.088695 2.309162 7.764507 7.409703 18 C 5.372141 7.481191 1.384491 6.867266 6.681594 19 C 8.488235 10.653818 6.504223 1.156724 9.390128 20 C 5.808156 8.033778 2.472240 5.393924 7.042758 21 C 6.746815 8.996208 3.749671 4.828779 7.940878 22 C 7.493551 9.750238 4.895366 3.506190 8.590027 23 C 7.423544 9.642049 5.107658 2.585250 8.434653 24 C 6.580070 8.749752 4.262648 3.506922 7.592141 25 C 5.721220 7.907016 2.878236 4.830795 6.855569 26 C 4.097016 4.436536 4.468778 11.409791 4.740539 27 C 4.485364 4.582283 5.216935 11.560184 4.895309 28 C 5.562155 5.159560 6.560941 12.867044 5.737327 29 C 6.247551 5.595736 7.248022 13.971894 6.392087 30 C 5.975450 5.471245 6.735030 13.858905 6.273055 31 C 4.966618 4.907972 5.415187 12.646447 5.493221 32 H 2.101451 2.154530 6.520036 10.005144 1.079538 33 H 3.237740 2.146579 6.243068 12.472818 3.154497 34 H 3.399931 5.158163 1.948361 8.208506 4.546428 35 H 5.119150 6.145335 3.324121 10.963329 6.177462 36 H 6.944377 8.957628 3.351997 7.723581 8.241036 37 H 7.112148 9.318715 4.095256 5.627624 8.326866 38 H 8.329947 10.574846 5.852279 3.491019 9.397649 39 H 6.830089 8.892908 4.896371 3.492883 7.730171 40 H 5.280483 7.358572 2.528831 5.639587 6.391779 41 H 4.290406 4.668792 4.958502 10.747900 4.722112 42 H 7.191440 6.321561 8.317124 14.966843 7.214976 43 H 6.761768 6.122688 7.497633 14.777367 7.025068 44 H 3.261813 3.961832 4.122738 11.072921 4.122967 45 H 2.525322 4.190961 2.829557 9.328241 3.756406 46 H 5.816389 7.115929 3.013372 9.660569 6.861348 47 H 6.743554 7.995049 3.473861 10.550337 7.856833 48 H 6.195139 7.030104 4.193733 11.346258 7.110070 11 12 13 14 15 11 C 0.000000 12 C 2.537914 0.000000 13 C 3.418921 1.562223 0.000000 14 C 4.823983 2.552227 1.575425 0.000000 15 C 5.945974 3.942500 2.589638 1.542409 0.000000 16 C 5.493142 2.989788 2.541758 1.510775 2.495296 17 C 7.255657 4.812746 4.844962 3.930321 4.697850 18 C 6.769243 4.445071 4.313709 3.687833 4.367936 19 C 10.588045 9.084013 8.999365 8.947786 9.285378 20 C 7.527396 5.449651 5.337335 4.953573 5.497948 21 C 8.553628 6.522950 6.601303 6.175123 6.783983 22 C 9.455740 7.610029 7.670883 7.373671 7.900546 23 C 9.454551 7.790464 7.698594 7.571433 7.957714 24 C 8.538228 6.919965 6.650305 6.619167 6.900603 25 C 7.532384 5.706590 5.387268 5.254496 5.592283 26 C 3.347424 2.540123 1.532898 2.557859 3.016290 27 C 3.792465 3.608246 2.544252 3.645885 3.698634 28 C 4.454803 4.750796 3.816271 4.789319 4.675145 29 C 4.752413 5.124634 4.369484 5.152340 5.101986 30 C 4.397616 4.435985 3.865025 4.447861 4.628228 31 C 3.695623 3.148694 2.576614 3.151762 3.611522 32 H 3.140678 4.482200 5.303591 6.717132 7.784796 33 H 1.078617 2.875198 3.606497 4.883329 5.936776 34 H 4.486434 2.707848 1.945508 2.483225 3.096646 35 H 4.909861 2.728285 2.170890 1.090788 2.152355 36 H 8.157577 5.758622 5.897659 4.962751 5.696652 37 H 8.804705 6.691067 6.904396 6.349021 7.059810 38 H 10.307095 8.480657 8.637104 8.304186 8.872519 39 H 8.776320 7.360498 6.978489 7.087880 7.242839 40 H 6.950206 5.191693 4.654675 4.628868 4.835211 41 H 4.091314 3.844713 2.737189 3.887549 3.869816 42 H 5.583572 6.171692 5.451348 6.200697 6.060752 43 H 5.031478 5.117600 4.712981 5.120528 5.328977 44 H 2.733138 1.089150 2.194560 2.805301 4.225282 45 H 3.310032 1.088432 2.179355 2.739715 4.202255 46 H 6.177022 4.279916 2.835764 2.183976 1.090905 47 H 6.878772 4.721039 3.532959 2.172120 1.091733 48 H 5.919892 4.258601 2.852156 2.182379 1.091060 16 17 18 19 20 16 C 0.000000 17 C 2.442602 0.000000 18 C 2.237710 1.371178 0.000000 19 C 7.757056 6.621427 5.710546 0.000000 20 C 3.607353 2.539436 1.473412 4.237201 0.000000 21 C 4.740452 3.027706 2.508233 3.720396 1.405078 22 C 5.996730 4.408635 3.781447 2.454251 2.428812 23 C 6.344954 5.217865 4.282028 1.428526 2.808676 24 C 5.555816 4.956816 3.773797 2.454098 2.429004 25 C 4.169994 3.776635 2.494984 3.721703 1.404064 26 C 3.892549 6.283943 5.802162 10.359422 6.816923 27 C 4.896606 7.269348 6.589546 10.575260 7.409406 28 C 6.148501 8.560170 7.938063 11.903060 8.783628 29 C 6.612391 9.035811 8.600096 12.968579 9.597269 30 C 5.911026 8.271352 8.020322 12.804050 9.156439 31 C 4.572458 6.912020 6.672901 11.570842 7.834470 32 H 6.856102 8.016147 7.206954 9.238790 7.367495 33 H 5.760774 7.663356 7.302764 11.477049 8.203545 34 H 2.441681 4.206644 3.200791 7.151854 3.819510 35 H 2.116790 4.264459 4.338639 9.824171 5.713825 36 H 3.498364 1.078006 2.214413 6.620036 2.944962 37 H 4.853506 2.734825 2.735190 4.581039 2.164048 38 H 6.882783 5.065009 4.651390 2.677483 3.408950 39 H 6.191851 5.895166 4.640173 2.677793 3.409134 40 H 3.791845 4.054837 2.698454 4.590519 2.153089 41 H 4.911753 7.163429 6.307485 9.805923 6.939749 42 H 7.674084 10.100304 9.672750 13.979598 10.662711 43 H 6.558348 8.837170 8.726342 13.704208 9.938008 44 H 3.380392 5.137644 5.042255 9.980969 6.189103 45 H 2.577660 3.955240 3.602796 8.241750 4.570727 46 H 2.786504 4.829083 4.218046 8.602960 5.112217 47 H 2.698608 4.503299 4.408166 9.446848 5.592180 48 H 3.448786 5.728850 5.424051 10.267178 6.547212 21 22 23 24 25 21 C 0.000000 22 C 1.385702 0.000000 23 C 2.414610 1.404043 0.000000 24 C 2.789736 2.427014 1.402457 0.000000 25 C 2.414942 2.790085 2.414867 1.387385 0.000000 26 C 8.110224 9.153396 9.098429 7.971050 6.753919 27 C 8.759541 9.668264 9.413600 8.174399 7.084864 28 C 10.138058 11.046373 10.765700 9.503658 8.439217 29 C 10.918838 11.926328 11.768990 10.558440 9.412686 30 C 10.415221 11.523649 11.528812 10.410985 9.174524 31 C 9.067322 10.199820 10.267318 9.202164 7.933349 32 H 8.173422 8.665315 8.417312 7.632046 7.075530 33 H 9.259509 10.243197 10.294513 9.358464 8.275167 34 H 5.165782 6.060851 5.899496 4.765579 3.567223 35 H 6.825262 8.096077 8.424153 7.559146 6.180633 36 H 2.925043 4.251899 5.288274 5.305717 4.308749 37 H 1.082628 2.128804 3.388377 3.872192 3.402802 38 H 2.144732 1.082656 2.159021 3.408387 3.872728 39 H 3.872534 3.408728 2.157624 1.082800 2.146308 40 H 3.396343 3.871586 3.393414 2.138940 1.081508 41 H 8.304549 9.098863 8.714929 7.426309 6.438523 42 H 11.991477 12.987415 12.800180 11.568744 10.445630 43 H 11.152940 12.313676 12.400081 11.326050 10.056510 44 H 7.184982 8.352325 8.656129 7.853934 6.601309 45 H 5.545436 6.649285 6.931865 6.182771 4.978961 46 H 6.461031 7.449327 7.338463 6.188839 4.961872 47 H 6.776006 7.933915 8.104618 7.152176 5.844097 48 H 7.849641 8.953610 8.961553 7.852337 6.570891 26 27 28 29 30 26 C 0.000000 27 C 1.398767 0.000000 28 C 2.409109 1.384203 0.000000 29 C 2.836667 2.433160 1.384122 0.000000 30 C 2.450372 2.787942 2.376848 1.392297 0.000000 31 C 1.396119 2.376705 2.712616 2.395109 1.384471 32 H 5.717257 5.739659 6.555420 7.294178 7.276650 33 H 3.174402 3.713033 4.126807 4.120855 3.629089 34 H 3.209472 3.611729 4.993091 5.888890 5.653491 35 H 2.793842 4.077131 5.036938 5.106752 4.150972 36 H 7.332560 8.341473 9.627472 10.072365 9.262619 37 H 8.427980 9.217815 10.585176 11.255508 10.628571 38 H 10.138076 10.698118 12.079505 12.931879 12.483948 39 H 8.178989 8.197735 9.471890 10.616716 10.610922 40 H 5.918107 6.133788 7.465546 8.486119 8.338542 41 H 2.150489 1.080255 2.142861 3.403399 3.868009 42 H 3.918627 3.408317 2.149118 1.082139 2.164096 43 H 3.415635 3.869906 3.373103 2.162423 1.082473 44 H 2.780791 4.034250 4.981400 5.057326 4.122923 45 H 3.477998 4.499155 5.727547 6.170875 5.473230 46 H 3.352820 3.694857 4.752143 5.441392 5.214032 47 H 4.021247 4.760671 5.658424 5.963933 5.390750 48 H 2.682702 3.235745 3.954686 4.239747 3.825542 31 32 33 34 35 31 C 0.000000 32 H 6.534085 0.000000 33 H 3.115902 4.167162 0.000000 34 H 4.457189 5.194069 5.037095 0.000000 35 H 2.877203 7.161189 4.773060 3.484616 0.000000 36 H 7.904555 8.796515 8.572505 5.246929 5.202014 37 H 9.256287 8.617449 9.450726 5.703693 6.847377 38 H 11.143257 9.429713 11.100268 7.087707 8.964618 39 H 9.479857 7.690368 9.618980 5.037987 8.090761 40 H 7.156284 6.679009 7.654036 2.759832 5.638389 41 H 3.365735 5.430364 4.276098 3.167863 4.553636 42 H 3.387533 8.073522 4.888476 6.939162 6.113037 43 H 2.136395 8.046605 4.124287 6.576854 4.622045 44 H 2.871682 5.155460 2.709185 3.676680 2.534872 45 H 4.144911 4.603853 3.805348 2.591380 3.015287 46 H 4.249092 7.633625 6.314224 2.696991 3.065903 47 H 4.416872 8.728255 6.836804 3.905981 2.496850 48 H 3.043965 8.025925 5.749139 3.768568 2.478322 36 37 38 39 40 36 H 0.000000 37 H 2.285845 0.000000 38 H 4.701560 2.449157 0.000000 39 H 6.321178 4.954970 4.304045 0.000000 40 H 4.789113 4.300886 4.954232 2.464927 0.000000 41 H 8.237218 8.871106 10.149193 7.349303 5.443880 42 H 11.133346 12.334934 13.998805 11.585023 9.499057 43 H 9.779723 11.285253 13.244235 11.577158 9.261130 44 H 6.014665 7.213218 9.170476 8.355328 6.135356 45 H 4.848872 5.667084 7.478257 6.733724 4.633954 46 H 5.840664 6.892366 8.466839 6.417451 4.102449 47 H 5.395375 6.952900 8.851545 7.576757 5.211750 48 H 6.723715 8.128341 9.936721 8.117950 5.746058 41 42 43 44 45 41 H 0.000000 42 H 4.286977 0.000000 43 H 4.950100 2.519799 0.000000 44 H 4.510829 6.058245 4.603254 0.000000 45 H 4.567890 7.229274 6.130263 1.765424 0.000000 46 H 3.561994 6.388243 6.036248 4.795037 4.459754 47 H 4.950539 6.872795 5.955125 4.886684 4.838745 48 H 3.620628 5.131834 4.504828 4.413842 4.754830 46 47 48 46 H 0.000000 47 H 1.770583 0.000000 48 H 1.772467 1.767025 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): 0.2257846 0.0705887 0.0648376 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 3100.8280805654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= 0.000164 0.000204 -0.000251 Rot= 1.000000 -0.000008 0.000003 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2759 2743. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3064 2496. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482635 A.U. after 9 cycles NFock= 9 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 0.000000857 -0.000002500 -0.000000798 2 9 -0.000003178 0.000003873 -0.000000716 3 9 -0.000016029 0.000005199 0.000010782 4 8 -0.000005380 0.000002934 0.000006495 5 7 0.000012988 0.000003963 0.000003614 6 7 -0.000003099 -0.000011014 0.000005391 7 7 -0.000003051 0.000004651 -0.000011850 8 7 0.000012786 -0.000007078 0.000005936 9 7 0.000014125 -0.000011590 0.000011758 10 6 -0.000014638 -0.000004933 0.000003181 11 6 0.000023367 0.000014475 -0.000008782 12 6 -0.000004569 0.000006391 0.000005816 13 6 0.000018047 0.000005550 0.000000969 14 6 -0.000027733 -0.000008886 -0.000000725 15 6 0.000011936 0.000001872 -0.000002351 16 6 -0.000008837 0.000014674 -0.000002700 17 6 0.000001808 0.000004019 0.000004395 18 6 -0.000003096 0.000002914 -0.000012383 19 6 -0.000019744 0.000010695 -0.000022475 20 6 -0.000004589 -0.000000670 0.000003404 21 6 -0.000003370 0.000001735 0.000005867 22 6 -0.000001593 -0.000003210 0.000011982 23 6 0.000002447 -0.000002998 0.000000182 24 6 0.000011582 -0.000006489 -0.000004603 25 6 0.000006984 -0.000004049 -0.000004719 26 6 -0.000001477 0.000001281 -0.000000602 27 6 -0.000014601 0.000007731 0.000005347 28 6 0.000033888 -0.000011562 -0.000018433 29 6 -0.000019879 0.000006001 0.000012273 30 6 0.000001563 0.000002276 -0.000006728 31 6 0.000006063 -0.000006478 0.000005399 32 1 -0.000000894 -0.000003035 -0.000001353 33 1 -0.000001143 -0.000003822 0.000005634 34 1 -0.000001095 -0.000002417 -0.000008443 35 1 0.000000822 -0.000009214 0.000002467 36 1 0.000001137 0.000001672 0.000000898 37 1 0.000002557 -0.000002343 -0.000001984 38 1 -0.000000916 -0.000000156 -0.000002849 39 1 -0.000002092 -0.000001279 -0.000002804 40 1 -0.000001749 0.000000296 -0.000000420 41 1 0.000002108 -0.000003503 -0.000001033 42 1 -0.000000133 0.000001824 -0.000002226 43 1 0.000002144 0.000001589 0.000000507 44 1 0.000002687 -0.000004192 0.000009197 45 1 0.000002680 -0.000000836 -0.000004620 46 1 -0.000005023 -0.000001276 -0.000001630 47 1 -0.000001755 0.000004584 0.000001320 48 1 -0.000002914 0.000003330 0.000002413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033888 RMS 0.000008146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021446 RMS 0.000004517 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= -4.13D-08 DEPred=-3.87D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.06D-03 DXMaxT set to 3.98D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00098 0.00212 0.00236 0.00337 0.00385 Eigenvalues --- 0.00742 0.00860 0.01237 0.01513 0.01588 Eigenvalues --- 0.01761 0.01826 0.01897 0.02039 0.02055 Eigenvalues --- 0.02113 0.02121 0.02147 0.02158 0.02161 Eigenvalues --- 0.02163 0.02189 0.02195 0.02204 0.02208 Eigenvalues --- 0.02228 0.02237 0.02258 0.02274 0.02285 Eigenvalues --- 0.02334 0.02462 0.02480 0.02764 0.03748 Eigenvalues --- 0.04330 0.04494 0.05013 0.05299 0.05406 Eigenvalues --- 0.05481 0.05575 0.05649 0.05992 0.06666 Eigenvalues --- 0.07415 0.08180 0.08645 0.09735 0.12861 Eigenvalues --- 0.15649 0.15889 0.15944 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16026 0.16128 0.16345 0.16904 0.17785 Eigenvalues --- 0.18225 0.19456 0.21174 0.22034 0.22222 Eigenvalues --- 0.22401 0.22962 0.23154 0.23461 0.23570 Eigenvalues --- 0.24204 0.24487 0.24704 0.24889 0.24965 Eigenvalues --- 0.25065 0.25078 0.25306 0.25514 0.25812 Eigenvalues --- 0.27070 0.28025 0.28290 0.28477 0.29343 Eigenvalues --- 0.30195 0.32174 0.34288 0.34601 0.34717 Eigenvalues --- 0.34806 0.34856 0.35030 0.35243 0.35551 Eigenvalues --- 0.35643 0.35652 0.35676 0.35700 0.35784 Eigenvalues --- 0.35817 0.36021 0.36139 0.36250 0.37132 Eigenvalues --- 0.37557 0.38298 0.41364 0.41528 0.42169 Eigenvalues --- 0.42404 0.42885 0.44131 0.45191 0.46024 Eigenvalues --- 0.46323 0.46400 0.46714 0.46939 0.47157 Eigenvalues --- 0.48017 0.48379 0.48868 0.49305 0.50727 Eigenvalues --- 0.51413 0.52814 0.53428 0.54119 0.59388 Eigenvalues --- 0.63650 0.67560 1.32560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.08973477D-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: 1.11922 0.22216 -0.31838 -0.02300 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040243 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30597 -0.00000 -0.00005 0.00001 -0.00005 3.30593 R2 3.25902 0.00000 0.00001 -0.00000 0.00001 3.25903 R3 2.58436 0.00000 -0.00000 0.00001 0.00001 2.58437 R4 2.57180 -0.00002 0.00004 -0.00006 -0.00002 2.57177 R5 2.67792 -0.00001 0.00002 -0.00004 -0.00002 2.67790 R6 1.84423 -0.00001 -0.00000 -0.00001 -0.00002 1.84421 R7 2.57095 -0.00001 0.00001 -0.00002 -0.00001 2.57094 R8 2.54904 0.00001 -0.00002 0.00003 0.00001 2.54905 R9 2.75196 0.00001 -0.00002 0.00001 -0.00000 2.75196 R10 2.49757 -0.00000 0.00002 -0.00001 0.00001 2.49758 R11 2.57375 0.00001 -0.00004 0.00003 -0.00001 2.57374 R12 2.50199 -0.00001 0.00002 -0.00003 -0.00001 2.50199 R13 2.46212 0.00001 0.00001 0.00002 0.00003 2.46215 R14 2.61631 -0.00000 0.00000 -0.00001 -0.00001 2.61630 R15 2.18589 0.00002 -0.00001 0.00002 0.00001 2.18590 R16 2.04003 -0.00000 0.00000 -0.00001 -0.00000 2.04003 R17 2.03829 -0.00000 0.00000 -0.00001 -0.00001 2.03829 R18 2.95217 0.00001 -0.00001 0.00002 0.00002 2.95219 R19 2.05819 -0.00001 0.00001 -0.00002 -0.00001 2.05818 R20 2.05684 -0.00000 0.00000 -0.00001 -0.00001 2.05683 R21 2.97712 0.00002 -0.00007 0.00009 0.00002 2.97714 R22 2.89676 -0.00000 0.00003 -0.00002 0.00001 2.89676 R23 2.91473 -0.00000 0.00002 -0.00002 -0.00000 2.91473 R24 2.85495 -0.00000 0.00001 -0.00002 -0.00000 2.85495 R25 2.06129 -0.00001 0.00001 -0.00002 -0.00001 2.06128 R26 2.06151 -0.00000 0.00000 -0.00001 -0.00000 2.06151 R27 2.06308 -0.00000 -0.00000 0.00000 -0.00000 2.06307 R28 2.06180 -0.00000 0.00000 -0.00000 -0.00000 2.06180 R29 2.59115 0.00000 0.00000 0.00000 0.00000 2.59115 R30 2.03714 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78435 0.00001 -0.00001 0.00002 0.00001 2.78436 R32 2.69952 -0.00001 0.00001 -0.00002 -0.00001 2.69951 R33 2.65521 0.00001 0.00000 0.00001 0.00001 2.65522 R34 2.65330 0.00001 -0.00001 0.00002 0.00001 2.65331 R35 2.61860 0.00000 -0.00001 0.00001 -0.00001 2.61859 R36 2.04587 -0.00000 0.00000 -0.00001 -0.00000 2.04587 R37 2.65326 0.00001 0.00000 0.00001 0.00001 2.65327 R38 2.04592 -0.00000 0.00001 -0.00001 -0.00000 2.04592 R39 2.65026 0.00000 -0.00001 0.00001 0.00000 2.65026 R40 2.62178 0.00000 -0.00000 0.00000 0.00000 2.62178 R41 2.04620 -0.00000 0.00001 -0.00000 0.00000 2.04620 R42 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R43 2.64329 -0.00000 -0.00001 -0.00000 -0.00001 2.64327 R44 2.63828 -0.00000 0.00002 -0.00001 0.00001 2.63829 R45 2.61576 0.00000 0.00001 0.00000 0.00001 2.61578 R46 2.04139 0.00000 -0.00001 0.00001 0.00001 2.04139 R47 2.61561 0.00001 -0.00003 0.00003 0.00000 2.61561 R48 2.63106 -0.00001 0.00002 -0.00002 -0.00000 2.63106 R49 2.04495 0.00000 -0.00001 0.00001 0.00000 2.04495 R50 2.61627 0.00000 -0.00002 0.00001 -0.00000 2.61627 R51 2.04558 -0.00000 0.00000 -0.00001 -0.00000 2.04557 A1 1.55945 -0.00000 0.00001 0.00000 0.00001 1.55946 A2 1.87346 0.00000 0.00001 -0.00002 -0.00001 1.87345 A3 1.90609 0.00001 -0.00001 0.00001 0.00000 1.90609 A4 2.11628 -0.00002 0.00000 -0.00004 -0.00004 2.11624 A5 2.26079 0.00001 0.00001 0.00003 0.00004 2.26083 A6 1.79513 -0.00001 0.00002 -0.00003 -0.00000 1.79512 A7 1.79316 -0.00001 0.00003 -0.00003 0.00000 1.79316 A8 1.96721 -0.00000 -0.00001 -0.00000 -0.00001 1.96720 A9 2.00235 0.00001 -0.00003 0.00003 0.00000 2.00235 A10 2.12590 -0.00001 -0.00001 -0.00001 -0.00002 2.12588 A11 2.15491 -0.00001 0.00004 -0.00002 0.00002 2.15493 A12 1.92805 0.00000 -0.00001 0.00000 -0.00000 1.92804 A13 2.15050 -0.00001 0.00006 -0.00006 -0.00001 2.15050 A14 2.20458 0.00001 -0.00005 0.00006 0.00001 2.20459 A15 1.98757 -0.00000 -0.00002 -0.00000 -0.00002 1.98756 A16 1.89154 0.00000 0.00004 0.00002 0.00006 1.89159 A17 1.85490 -0.00000 -0.00003 -0.00001 -0.00003 1.85487 A18 1.92782 0.00000 0.00002 0.00001 0.00004 1.92786 A19 1.90776 -0.00000 -0.00003 -0.00001 -0.00003 1.90773 A20 1.89079 -0.00000 0.00001 -0.00002 -0.00001 1.89077 A21 1.91445 -0.00000 -0.00005 0.00002 -0.00003 1.91442 A22 1.92448 -0.00000 0.00005 -0.00007 -0.00003 1.92445 A23 1.86683 -0.00000 0.00002 -0.00007 -0.00005 1.86678 A24 1.90000 0.00000 0.00001 0.00005 0.00006 1.90006 A25 1.92516 0.00000 0.00001 0.00004 0.00004 1.92520 A26 1.93289 0.00000 -0.00004 0.00004 0.00000 1.93289 A27 1.96025 -0.00000 0.00002 -0.00004 -0.00002 1.96023 A28 1.93511 -0.00001 0.00005 -0.00010 -0.00004 1.93507 A29 1.87851 0.00001 -0.00003 0.00007 0.00005 1.87856 A30 1.91326 0.00001 -0.00005 0.00006 0.00002 1.91328 A31 1.89246 -0.00000 -0.00000 -0.00001 -0.00001 1.89245 A32 1.88179 -0.00000 0.00000 0.00002 0.00002 1.88180 A33 1.93562 0.00001 -0.00004 0.00006 0.00002 1.93564 A34 1.91839 -0.00001 0.00001 -0.00004 -0.00003 1.91837 A35 1.93324 -0.00000 0.00003 -0.00004 -0.00001 1.93323 A36 1.89244 -0.00000 -0.00000 0.00000 0.00000 1.89244 A37 1.89626 0.00000 -0.00002 0.00002 0.00001 1.89627 A38 1.88668 0.00000 0.00002 -0.00001 0.00000 1.88669 A39 1.97958 0.00000 0.00001 -0.00000 0.00001 1.97959 A40 2.13620 0.00000 0.00007 -0.00000 0.00007 2.13626 A41 2.16714 -0.00001 -0.00008 0.00001 -0.00007 2.16707 A42 1.93141 0.00000 -0.00001 -0.00000 -0.00001 1.93140 A43 2.09976 -0.00000 -0.00001 0.00001 -0.00001 2.09976 A44 2.25189 -0.00000 0.00003 -0.00001 0.00002 2.25191 A45 1.98708 0.00000 0.00000 0.00001 0.00001 1.98709 A46 2.08995 0.00000 -0.00001 0.00001 -0.00000 2.08995 A47 2.20606 -0.00000 0.00001 -0.00001 -0.00001 2.20605 A48 2.11566 0.00000 -0.00000 0.00001 0.00000 2.11567 A49 2.09826 -0.00000 0.00001 -0.00001 -0.00001 2.09826 A50 2.06926 0.00000 -0.00000 0.00001 0.00000 2.06926 A51 2.11159 -0.00000 0.00000 -0.00000 0.00000 2.11159 A52 2.10033 -0.00000 0.00001 -0.00001 0.00000 2.10033 A53 2.07121 0.00000 -0.00001 0.00001 -0.00000 2.07120 A54 2.09239 -0.00000 0.00001 -0.00002 -0.00001 2.09239 A55 2.09722 -0.00000 0.00000 -0.00001 -0.00000 2.09721 A56 2.09356 0.00000 -0.00001 0.00002 0.00001 2.09357 A57 2.09601 -0.00000 0.00001 -0.00001 -0.00001 2.09600 A58 2.09773 -0.00000 0.00001 -0.00001 -0.00000 2.09773 A59 2.08944 0.00001 -0.00002 0.00003 0.00001 2.08945 A60 2.09265 -0.00001 0.00001 -0.00002 -0.00001 2.09264 A61 2.09341 0.00000 -0.00001 0.00002 0.00001 2.09342 A62 2.09712 0.00000 -0.00001 0.00000 -0.00000 2.09712 A63 2.11103 0.00000 -0.00000 0.00000 0.00000 2.11103 A64 2.08538 -0.00000 0.00001 -0.00002 -0.00001 2.08538 A65 2.08675 0.00000 -0.00001 0.00002 0.00000 2.08676 A66 2.10053 -0.00001 0.00002 -0.00005 -0.00003 2.10050 A67 2.14922 0.00001 -0.00003 0.00005 0.00002 2.14924 A68 2.03340 -0.00000 0.00001 -0.00000 0.00000 2.03340 A69 2.09292 0.00001 -0.00003 0.00004 0.00001 2.09293 A70 2.09061 -0.00000 -0.00001 -0.00000 -0.00001 2.09060 A71 2.09965 -0.00001 0.00003 -0.00003 -0.00000 2.09965 A72 2.06466 0.00000 -0.00001 0.00002 0.00001 2.06467 A73 2.07130 0.00001 -0.00002 0.00004 0.00001 2.07131 A74 2.14722 -0.00001 0.00004 -0.00006 -0.00002 2.14720 A75 2.05528 0.00000 -0.00001 0.00003 0.00001 2.05530 A76 2.10758 -0.00000 0.00000 -0.00002 -0.00002 2.10757 A77 2.12032 -0.00000 0.00001 -0.00001 0.00000 2.12032 A78 2.08058 0.00000 -0.00001 0.00000 -0.00000 2.08058 A79 2.11704 -0.00000 0.00001 -0.00001 -0.00000 2.11703 A80 2.08557 0.00000 -0.00001 0.00001 0.00000 2.08557 A81 2.08240 0.00001 -0.00002 0.00003 0.00001 2.08241 A82 2.04383 -0.00000 0.00001 -0.00002 -0.00001 2.04382 A83 2.15696 -0.00000 0.00001 -0.00001 -0.00000 2.15695 A84 3.14108 -0.00000 0.00002 -0.00001 0.00001 3.14109 A85 3.14233 -0.00000 0.00005 -0.00010 -0.00005 3.14228 D1 -0.00112 0.00000 -0.00001 0.00008 0.00007 -0.00105 D2 3.11670 0.00000 -0.00004 0.00015 0.00011 3.11681 D3 0.00616 -0.00000 0.00002 -0.00011 -0.00009 0.00608 D4 -3.12010 -0.00000 0.00003 -0.00006 -0.00003 -3.12013 D5 1.31586 0.00000 0.00024 0.00019 0.00043 1.31629 D6 -0.77639 0.00000 0.00023 0.00016 0.00039 -0.77601 D7 -2.87933 0.00000 0.00023 0.00020 0.00043 -2.87890 D8 -0.00393 0.00000 0.00002 0.00003 0.00005 -0.00387 D9 -3.13845 0.00000 0.00006 0.00006 0.00012 -3.13833 D10 0.00368 -0.00000 0.00006 -0.00009 -0.00004 0.00364 D11 -3.12759 0.00000 -0.00007 0.00004 -0.00003 -3.12762 D12 3.13744 -0.00000 0.00002 -0.00013 -0.00011 3.13732 D13 0.00617 0.00000 -0.00011 0.00000 -0.00011 0.00606 D14 -1.61999 -0.00000 -0.00055 0.00008 -0.00046 -1.62045 D15 2.51025 -0.00000 -0.00059 0.00005 -0.00054 2.50971 D16 0.48128 -0.00000 -0.00061 0.00007 -0.00053 0.48075 D17 1.53026 0.00000 -0.00050 0.00012 -0.00038 1.52988 D18 -0.62269 -0.00000 -0.00054 0.00009 -0.00046 -0.62314 D19 -2.65166 -0.00000 -0.00056 0.00011 -0.00045 -2.65211 D20 0.00304 -0.00000 -0.00009 0.00004 -0.00005 0.00299 D21 3.13746 0.00000 0.00002 -0.00002 -0.00000 3.13746 D22 -0.00093 0.00000 0.00013 -0.00010 0.00003 -0.00090 D23 -3.13522 -0.00000 0.00001 -0.00003 -0.00002 -3.13524 D24 -0.00169 -0.00000 -0.00011 0.00011 0.00000 -0.00169 D25 3.12918 -0.00000 0.00003 -0.00003 0.00000 3.12918 D26 -0.00426 -0.00000 0.00000 -0.00003 -0.00003 -0.00429 D27 -3.12160 -0.00000 0.00002 -0.00010 -0.00008 -3.12168 D28 0.00927 -0.00000 0.00002 -0.00006 -0.00004 0.00923 D29 3.13720 -0.00000 0.00001 -0.00004 -0.00002 3.13718 D30 0.95306 -0.00000 -0.00010 0.00008 -0.00002 0.95304 D31 3.06020 -0.00000 -0.00006 0.00003 -0.00003 3.06017 D32 -1.09885 -0.00000 -0.00010 0.00013 0.00003 -1.09882 D33 3.08614 0.00000 -0.00004 0.00012 0.00007 3.08622 D34 -1.08990 -0.00000 -0.00001 0.00007 0.00006 -1.08985 D35 1.03423 0.00000 -0.00004 0.00017 0.00012 1.03435 D36 -1.11827 0.00000 -0.00003 0.00009 0.00006 -1.11822 D37 0.98886 -0.00000 -0.00000 0.00004 0.00004 0.98891 D38 3.11300 0.00000 -0.00003 0.00014 0.00011 3.11311 D39 -1.09052 -0.00000 -0.00002 0.00008 0.00006 -1.09046 D40 1.05667 0.00000 -0.00003 0.00006 0.00004 1.05671 D41 3.11091 0.00000 -0.00001 0.00007 0.00006 3.11097 D42 3.09171 -0.00000 0.00001 0.00007 0.00007 3.09179 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0.00000 -0.00006 0.00016 0.00010 -1.08382 D62 0.99984 -0.00000 -0.00002 0.00010 0.00008 0.99992 D63 2.32379 0.00000 -0.00029 -0.00016 -0.00046 2.32334 D64 -0.84416 0.00000 -0.00032 -0.00009 -0.00041 -0.84457 D65 -1.78529 -0.00000 -0.00026 -0.00024 -0.00050 -1.78580 D66 1.32994 -0.00000 -0.00029 -0.00017 -0.00045 1.32948 D67 0.27155 -0.00000 -0.00029 -0.00021 -0.00050 0.27105 D68 -2.89640 -0.00000 -0.00032 -0.00014 -0.00045 -2.89685 D69 -0.00991 0.00000 -0.00003 0.00012 0.00009 -0.00982 D70 -3.13677 0.00000 -0.00002 0.00010 0.00008 -3.13669 D71 3.11465 0.00000 -0.00003 0.00006 0.00003 3.11468 D72 -0.01221 0.00000 -0.00002 0.00004 0.00001 -0.01220 D73 2.93475 0.00000 0.00017 0.00016 0.00033 2.93508 D74 -0.21008 0.00000 0.00017 0.00014 0.00031 -0.20976 D75 -0.22236 0.00000 0.00016 0.00018 0.00034 -0.22202 D76 2.91599 0.00000 0.00016 0.00017 0.00033 2.91632 D77 3.13128 -0.00000 0.00000 -0.00001 -0.00001 3.13128 D78 -0.02258 0.00000 -0.00000 0.00002 0.00002 -0.02256 D79 -0.00713 -0.00000 0.00000 0.00001 0.00001 -0.00712 D80 3.12219 0.00000 -0.00000 0.00004 0.00004 3.12223 D81 -3.13286 0.00000 -0.00000 0.00001 0.00001 -3.13286 D82 0.00166 0.00000 -0.00001 0.00002 0.00002 0.00168 D83 0.00558 0.00000 -0.00000 -0.00000 -0.00001 0.00557 D84 3.14010 0.00000 -0.00001 0.00001 0.00000 3.14010 D85 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D86 3.13891 0.00000 0.00001 -0.00000 0.00001 3.13892 D87 -3.12543 -0.00000 0.00000 -0.00003 -0.00003 -3.12546 D88 0.00939 -0.00000 0.00001 -0.00003 -0.00002 0.00937 D89 3.14044 -0.00000 0.00001 -0.00001 0.00001 3.14045 D90 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D91 0.00561 -0.00000 0.00001 -0.00001 -0.00000 0.00561 D92 -3.13422 -0.00000 -0.00001 -0.00000 -0.00001 -3.13423 D93 3.14122 0.00000 -0.00002 0.00001 -0.00001 3.14121 D94 0.00174 0.00000 -0.00002 0.00001 -0.00001 0.00173 D95 -0.00214 0.00000 -0.00000 0.00001 0.00000 -0.00214 D96 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D97 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D98 -3.13553 -0.00000 0.00001 -0.00002 -0.00001 -3.13554 D99 3.13846 -0.00000 0.00001 -0.00001 0.00000 3.13846 D100 0.00394 -0.00000 0.00001 -0.00002 -0.00001 0.00393 D101 -3.13316 0.00000 -0.00003 0.00001 -0.00002 -3.13318 D102 0.01021 0.00000 -0.00005 0.00003 -0.00002 0.01018 D103 -0.00090 0.00000 -0.00001 0.00003 0.00002 -0.00088 D104 -3.14072 0.00000 -0.00003 0.00005 0.00002 -3.14070 D105 -0.00675 0.00000 0.00001 0.00001 0.00002 -0.00673 D106 3.13432 0.00000 0.00002 0.00000 0.00002 3.13434 D107 -3.13873 -0.00000 -0.00001 -0.00001 -0.00002 -3.13875 D108 0.00235 -0.00000 -0.00000 -0.00002 -0.00002 0.00233 D109 3.14089 -0.00000 0.00001 -0.00002 -0.00001 3.14088 D110 -0.00085 -0.00000 0.00001 -0.00002 -0.00001 -0.00086 D111 -0.00248 -0.00000 0.00004 -0.00004 -0.00001 -0.00249 D112 3.13896 -0.00000 0.00004 -0.00005 -0.00001 3.13895 D113 -3.14051 0.00000 -0.00001 0.00001 -0.00000 -3.14051 D114 0.00083 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D115 0.00123 0.00000 -0.00001 0.00001 -0.00000 0.00123 D116 -3.14062 -0.00000 -0.00001 0.00000 -0.00000 -3.14062 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 -3.14089 -0.00000 0.00002 -0.00002 -0.00000 -3.14089 D119 -3.14117 0.00000 -0.00000 0.00001 0.00000 -3.14117 D120 0.00096 -0.00000 0.00001 -0.00001 0.00000 0.00096 D121 3.13908 -0.00000 0.00001 -0.00000 0.00001 3.13909 D122 -0.00201 0.00000 0.00000 0.00000 0.00001 -0.00200 D123 -0.00304 0.00000 -0.00000 0.00002 0.00001 -0.00303 D124 3.13906 0.00000 -0.00001 0.00002 0.00001 3.13907 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001918 0.001800 NO RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.525517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936000 8.074426 6.761820 2 9 0 -1.994368 10.803717 2.727388 3 9 0 2.423001 9.277247 -0.057943 4 8 0 1.111757 8.453027 4.489738 5 7 0 1.109859 11.296843 5.055752 6 7 0 2.120525 11.110966 5.947332 7 7 0 2.628930 12.790103 4.522681 8 7 0 -0.481789 7.375276 6.520636 9 7 0 3.725310 4.034907 11.958501 10 6 0 3.003776 12.025072 5.585306 11 6 0 1.435250 12.304068 4.219600 12 6 0 -0.095478 10.480744 5.099089 13 6 0 -0.038766 9.219655 4.178760 14 6 0 -1.342134 8.364279 4.405817 15 6 0 -1.401799 7.131190 3.481180 16 6 0 -1.452636 7.923791 5.846718 17 6 0 -2.153002 7.344239 8.113853 18 6 0 -0.849779 7.042116 7.813073 19 6 0 2.955321 4.544109 11.261472 20 6 0 0.129951 6.406118 8.711180 21 6 0 -0.119991 6.278028 10.087909 22 6 0 0.799535 5.668160 10.926177 23 6 0 2.003630 5.172370 10.401101 24 6 0 2.268228 5.298665 9.029632 25 6 0 1.339474 5.909494 8.199485 26 6 0 0.086739 9.638517 2.709546 27 6 0 1.208527 9.265840 1.961726 28 6 0 1.317334 9.657432 0.638529 29 6 0 0.354884 10.415635 -0.005378 30 6 0 -0.767740 10.795133 0.725503 31 6 0 -0.875676 10.404761 2.049404 32 1 0 3.941538 12.147714 6.105845 33 1 0 0.786699 12.649283 3.429906 34 1 0 0.932219 7.985740 5.327485 35 1 0 -2.198792 9.002468 4.185231 36 1 0 -2.696004 7.171549 9.028960 37 1 0 -1.035221 6.666779 10.516051 38 1 0 0.594359 5.578825 11.985453 39 1 0 3.195655 4.917654 8.620773 40 1 0 1.546634 5.998946 7.141780 41 1 0 1.985705 8.671743 2.419985 42 1 0 0.477211 10.700645 -1.042119 43 1 0 -1.555715 11.387740 0.278674 44 1 0 -0.944906 11.108346 4.832964 45 1 0 -0.213546 10.165749 6.134228 46 1 0 -0.541534 6.480463 3.644179 47 1 0 -2.309948 6.559480 3.681905 48 1 0 -1.416590 7.433958 2.433076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961082 0.000000 3 F 8.756417 5.440710 0.000000 4 O 4.657255 4.275468 4.804176 0.000000 5 N 5.446430 3.911608 5.652698 2.899597 0.000000 6 N 5.954192 5.234003 6.286283 3.194813 1.360482 7 N 7.630189 5.342629 5.776217 4.594902 2.195807 8 N 2.563227 5.332057 7.438616 2.797407 4.478606 9 N 9.364628 12.796286 13.174713 9.062718 10.354913 10 C 7.229988 5.885647 6.303499 4.188020 2.097062 11 C 6.592463 4.029892 5.332417 3.874033 1.348900 12 C 4.077206 3.055333 5.863968 2.437285 1.456273 13 C 4.046939 2.905187 4.900333 1.417084 2.530447 14 C 2.859226 3.032060 5.910576 2.456929 3.877449 15 C 3.742467 3.795628 5.635605 3.013703 5.112765 16 C 1.749420 4.279914 7.191483 2.949168 4.309232 17 C 1.724602 6.403683 9.563188 5.002226 5.968359 18 C 2.554039 6.428368 8.812480 4.108874 5.435596 19 C 8.210827 11.683865 12.280681 8.033352 9.355004 20 C 3.997914 7.723819 9.507838 4.793157 6.183976 21 C 4.713790 8.841516 10.881196 6.130851 7.212741 22 C 6.089845 10.069756 11.675276 7.020023 8.138812 23 C 6.787211 10.323852 11.243553 6.819263 8.178065 24 C 6.319162 9.391145 9.921547 5.647837 7.287776 25 C 5.003348 8.062987 8.983369 4.503736 6.241739 26 C 5.291904 2.385166 3.639729 2.371736 3.049836 27 C 6.452710 3.634534 2.356723 2.657230 3.702392 28 C 7.621774 4.079787 1.360924 4.040379 4.716203 29 C 7.880744 3.624582 2.361312 4.962938 5.192452 30 C 6.967116 2.347814 3.619197 4.815332 4.746382 31 C 5.646438 1.367588 4.073508 3.703294 3.711642 32 H 8.020131 6.960983 6.966909 4.926477 3.137688 33 H 6.774175 3.410862 5.119883 4.340215 2.139370 34 H 4.126536 4.823527 5.735265 0.975916 3.326980 35 H 2.836115 2.326283 6.280207 3.369620 4.119361 36 H 2.452083 7.307171 10.640018 6.061828 6.876701 37 H 4.437194 8.871161 11.427301 6.642036 7.473535 38 H 6.780693 10.941333 12.730501 8.044531 8.999012 39 H 7.142696 9.813973 9.742852 5.822967 7.599603 40 H 4.954391 7.423703 7.959352 3.639362 5.710516 41 H 6.590258 4.525570 2.588048 2.257322 3.821718 42 H 8.913388 4.508715 2.603989 6.004655 6.159524 43 H 7.410426 2.555327 4.516378 5.784549 5.471199 44 H 4.109697 2.372260 6.214233 3.376149 2.075385 45 H 3.489879 3.896780 6.788505 2.719226 2.047897 46 H 4.241918 4.652070 5.506013 2.709124 5.283669 47 H 3.488965 4.361679 6.616157 3.993266 6.002095 48 H 4.632152 3.431577 4.934101 3.414806 5.308790 6 7 8 9 10 6 N 0.000000 7 N 2.260001 0.000000 8 N 4.588692 6.556581 0.000000 9 N 9.422318 11.538930 7.643828 0.000000 10 C 1.321660 1.361966 5.885968 10.246022 0.000000 11 C 2.208654 1.323994 5.767391 11.554825 2.098396 12 C 2.455069 3.617704 3.437145 10.158679 3.496674 13 C 3.371564 4.470233 3.013700 10.078404 4.371018 14 C 4.680872 5.947346 2.488129 10.073008 5.803407 15 C 5.858949 7.025297 3.185010 10.379748 6.912779 16 C 4.789122 6.487931 1.302912 8.904405 6.062050 17 C 6.094676 8.088313 2.309167 7.764505 7.409191 18 C 5.372080 7.481140 1.384487 6.867264 6.681519 19 C 8.488850 10.654307 6.504210 1.156727 9.390741 20 C 5.808342 8.033908 2.472241 5.393916 7.042912 21 C 6.746968 8.996413 3.749704 4.828773 7.941025 22 C 7.493868 9.750565 4.895388 3.506189 8.590339 23 C 7.424058 9.642441 5.107651 2.585246 8.435147 24 C 6.580671 8.750106 4.262624 3.506913 7.592692 25 C 5.721673 7.907235 2.878202 4.830785 6.855956 26 C 4.097274 4.436517 4.468769 11.409768 4.740753 27 C 4.485676 4.582190 5.216806 11.559946 4.895570 28 C 5.562487 5.159510 6.560813 12.866736 5.737630 29 C 6.247858 5.595776 7.247942 13.971680 6.392391 30 C 5.975728 5.471364 6.735039 13.858873 6.273337 31 C 4.966869 4.908077 5.415242 12.646514 5.493465 32 H 2.101443 2.154533 6.520279 10.005896 1.079537 33 H 3.237738 2.146579 6.243143 12.473164 3.154492 34 H 3.400488 5.158337 1.948254 8.208581 4.546870 35 H 5.119303 6.145482 3.324150 10.963365 6.177626 36 H 6.943658 8.957099 3.352005 7.723600 8.240324 37 H 7.112154 9.318883 4.095314 5.627616 8.326888 38 H 8.330226 10.575205 5.852311 3.491026 9.397940 39 H 6.830835 8.893311 4.896333 3.492879 7.730865 40 H 5.280985 7.358726 2.528755 5.639581 6.392188 41 H 4.290707 4.668614 4.958296 10.747547 4.722345 42 H 7.191751 6.321609 8.317033 14.966573 7.215289 43 H 6.762028 6.122865 7.497685 14.777405 7.025346 44 H 3.261701 3.961929 4.122927 11.073289 4.122923 45 H 2.525124 4.190941 2.829842 9.328663 3.756270 46 H 5.816583 7.115839 3.013017 9.659951 6.861479 47 H 6.743684 7.995004 3.473627 10.549873 7.856927 48 H 6.195286 7.030005 4.193501 11.345766 7.110170 11 12 13 14 15 11 C 0.000000 12 C 2.537939 0.000000 13 C 3.418771 1.562232 0.000000 14 C 4.823947 2.552293 1.575434 0.000000 15 C 5.945819 3.942539 2.589626 1.542408 0.000000 16 C 5.493107 2.989789 2.541727 1.510774 2.495309 17 C 7.255388 4.812470 4.844805 3.930333 4.698016 18 C 6.769235 4.445092 4.313659 3.687808 4.367832 19 C 10.588462 9.084381 8.999450 8.947728 9.284957 20 C 7.527543 5.449826 5.337349 4.953543 5.497717 21 C 8.553886 6.523170 6.601349 6.175131 6.783788 22 C 9.456087 7.610320 7.670952 7.373663 7.900273 23 C 9.454899 7.790790 7.698663 7.571384 7.957338 24 C 8.538497 6.920276 6.650364 6.619092 6.900186 25 C 7.532545 5.706827 5.387294 5.254419 5.591916 26 C 3.347223 2.540170 1.532901 2.557869 3.016265 27 C 3.792127 3.608249 2.544231 3.645856 3.698550 28 C 4.454509 4.750839 3.816266 4.789308 4.675066 29 C 4.752242 5.124709 4.369478 5.152336 5.101921 30 C 4.397585 4.436105 3.865037 4.447885 4.628203 31 C 3.695604 3.148819 2.576636 3.151798 3.611517 32 H 3.140677 4.482170 5.303773 6.717266 7.784962 33 H 1.078614 2.875234 3.606179 4.883195 5.936455 34 H 4.486469 2.708020 1.945489 2.483032 3.096246 35 H 4.909990 2.728437 2.170927 1.090782 2.152339 36 H 8.157202 5.758246 5.897465 4.962764 5.696881 37 H 8.804973 6.691258 6.904445 6.349069 7.059708 38 H 10.307495 8.480961 8.637184 8.304194 8.872268 39 H 8.776586 7.360828 6.978550 7.087779 7.242357 40 H 6.950259 5.191881 4.654669 4.628745 4.834793 41 H 4.090892 3.844659 2.737148 3.887490 3.869706 42 H 5.583412 6.171772 5.451343 6.200696 6.060686 43 H 5.031543 5.117747 4.713003 5.120570 5.328972 44 H 2.733332 1.089144 2.194591 2.805378 4.225380 45 H 3.310096 1.088428 2.179335 2.739783 4.202280 46 H 6.176824 4.279951 2.835793 2.183991 1.090904 47 H 6.878656 4.721080 3.532940 2.172099 1.091732 48 H 5.919681 4.258623 2.852109 2.182372 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442600 0.000000 18 C 2.237709 1.371180 0.000000 19 C 7.757055 6.621420 5.710541 0.000000 20 C 3.607362 2.539438 1.473419 4.237190 0.000000 21 C 4.740483 3.027678 2.508246 3.720386 1.405083 22 C 5.996754 4.408615 3.781456 2.454247 2.428814 23 C 6.344958 5.217864 4.282030 1.428519 2.808672 24 C 5.555813 4.956844 3.773806 2.454090 2.429010 25 C 4.169986 3.776667 2.494990 3.721693 1.404070 26 C 3.892532 6.283843 5.802099 10.359401 6.816882 27 C 4.896534 7.269187 6.589373 10.575032 7.409215 28 C 6.148453 8.560055 7.937905 11.902772 8.783428 29 C 6.612370 9.035755 8.600001 12.968384 9.597145 30 C 5.911051 8.271355 8.020319 12.804027 9.156437 31 C 4.572493 6.912011 6.672926 11.570911 7.834520 32 H 6.856077 8.015540 7.206836 9.239476 7.367624 33 H 5.760719 7.663203 7.302776 11.477378 8.203675 34 H 2.441510 4.206418 3.200640 7.151920 3.819454 35 H 2.116798 4.264492 4.338670 9.824206 5.713869 36 H 3.498356 1.078005 2.214425 6.620048 2.944978 37 H 4.853554 2.734766 2.735207 4.581027 2.164054 38 H 6.882813 5.064974 4.651398 2.677486 3.408951 39 H 6.191837 5.895203 4.640179 2.677795 3.409141 40 H 3.791811 4.054879 2.698451 4.590513 2.153090 41 H 4.911631 7.163190 6.307223 9.805581 6.939454 42 H 7.674067 10.100262 9.672651 13.979353 10.662570 43 H 6.558405 8.837232 8.726394 13.704254 9.938067 44 H 3.380367 5.137336 5.042254 9.981317 6.189251 45 H 2.577670 3.954911 3.602832 8.242159 4.570941 46 H 2.786482 4.829174 4.217837 8.602361 5.111842 47 H 2.698655 4.503625 4.408126 9.446407 5.591979 48 H 3.448795 5.729012 5.423946 10.266714 6.546972 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.414609 1.404050 0.000000 24 C 2.789748 2.427029 1.402458 0.000000 25 C 2.414953 2.790094 2.414863 1.387386 0.000000 26 C 8.110232 9.153406 9.098404 7.970991 6.753843 27 C 8.759385 9.668090 9.413380 8.174150 7.084620 28 C 10.137901 11.046181 10.765435 9.503350 8.438933 29 C 10.918778 11.926237 11.768814 10.558204 9.412465 30 C 10.415298 11.523713 11.528796 10.410899 9.174433 31 C 9.067444 10.199943 10.267383 9.202170 7.933336 32 H 8.173497 8.665587 8.417846 7.632691 7.075977 33 H 9.259804 10.243551 10.294790 9.358603 8.275216 34 H 5.165758 6.060869 5.899538 4.765625 3.567217 35 H 6.825364 8.096168 8.424193 7.559143 6.180619 36 H 2.924995 4.251871 5.288294 5.305780 4.308816 37 H 1.082626 2.128796 3.388375 3.872203 3.402813 38 H 2.144727 1.082655 2.159033 3.408402 3.872737 39 H 3.872547 3.408745 2.157631 1.082800 2.146308 40 H 3.396351 3.871594 3.393412 2.138943 1.081507 41 H 8.304269 9.098562 8.714594 7.425962 6.438188 42 H 11.991401 12.987299 12.799963 11.568462 10.445376 43 H 11.153095 12.313818 12.400132 11.326016 10.056468 44 H 7.185186 8.352602 8.656432 7.854212 6.601509 45 H 5.545693 6.649618 6.932236 6.183128 4.979243 46 H 6.460676 7.448880 7.337913 6.188256 4.961352 47 H 6.775840 7.933651 8.104234 7.151750 5.843739 48 H 7.849447 8.953325 8.961144 7.851874 6.570492 26 27 28 29 30 26 C 0.000000 27 C 1.398760 0.000000 28 C 2.409114 1.384209 0.000000 29 C 2.836657 2.433153 1.384123 0.000000 30 C 2.450371 2.787941 2.376859 1.392297 0.000000 31 C 1.396124 2.376706 2.712630 2.395104 1.384468 32 H 5.717551 5.740058 6.555875 7.294603 7.277008 33 H 3.173890 3.712301 4.126079 4.120294 3.628766 34 H 3.209379 3.611556 4.992912 5.888729 5.653387 35 H 2.793896 4.077151 5.036984 5.106809 4.151057 36 H 7.332434 8.341295 9.627348 10.072302 9.262610 37 H 8.428022 9.217701 10.585082 11.255522 10.628720 38 H 10.138107 10.697961 12.079338 12.931825 12.484055 39 H 8.178906 8.197457 9.471526 10.616414 10.610774 40 H 5.917978 6.133503 7.465210 8.485827 8.338365 41 H 2.150481 1.080258 2.142869 3.403398 3.868011 42 H 3.918619 3.408310 2.149111 1.082140 2.164098 43 H 3.415637 3.869904 3.373110 2.162420 1.082472 44 H 2.780934 4.034366 4.981582 5.057554 4.123193 45 H 3.478016 4.499100 5.727538 6.170925 5.473350 46 H 3.352845 3.694819 4.752100 5.441360 5.214040 47 H 4.021202 4.760574 5.658323 5.963834 5.390684 48 H 2.682632 3.235615 3.954564 4.239643 3.825481 31 32 33 34 35 31 C 0.000000 32 H 6.534382 0.000000 33 H 3.115631 4.167161 0.000000 34 H 4.457125 5.194601 5.036926 0.000000 35 H 2.877294 7.161354 4.773147 3.484496 0.000000 36 H 7.904521 8.795668 8.572292 5.246697 5.202038 37 H 9.256462 8.617349 9.451096 5.703657 6.847527 38 H 11.143416 9.429936 11.100710 7.087730 8.964736 39 H 9.479819 7.691227 9.619057 5.038059 8.090723 40 H 7.156192 6.679526 7.653920 2.759804 5.638310 41 H 3.365737 5.430767 4.275322 3.167648 4.553624 42 H 3.387531 8.073969 4.887943 6.938991 6.113099 43 H 2.136395 8.046942 4.124155 6.576771 4.622148 44 H 2.871938 5.155371 2.709523 3.676795 2.535057 45 H 4.145037 4.603663 3.805495 2.591535 3.015463 46 H 4.249126 7.633837 6.313831 2.696540 3.065901 47 H 4.416830 8.728397 6.836551 3.905611 2.496774 48 H 3.043922 8.026099 5.748719 3.768153 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.285702 0.000000 38 H 4.701501 2.449145 0.000000 39 H 6.321259 4.954981 4.304064 0.000000 40 H 4.789199 4.300894 4.954240 2.464931 0.000000 41 H 8.236962 8.870861 10.148900 7.348941 5.443526 42 H 11.133303 12.334944 13.998728 11.584662 9.498728 43 H 9.779776 11.285490 13.244432 11.577052 9.260987 44 H 6.014241 7.213402 9.170771 8.355622 6.135501 45 H 4.848433 5.667302 7.478596 6.734097 4.634182 46 H 5.840823 6.892102 8.466408 6.416809 4.101892 47 H 5.395800 6.952841 8.851304 7.576257 5.211349 48 H 6.723946 8.128253 9.936465 8.117400 5.745594 41 42 43 44 45 41 H 0.000000 42 H 4.286976 0.000000 43 H 4.950102 2.519798 0.000000 44 H 4.510874 6.058485 4.603553 0.000000 45 H 4.567753 7.229331 6.130432 1.765408 0.000000 46 H 3.561923 6.388205 6.036269 4.795125 4.459737 47 H 4.950428 6.872693 5.955077 4.886764 4.838798 48 H 3.620483 5.131735 4.504796 4.413964 4.754843 46 47 48 46 H 0.000000 47 H 1.770580 0.000000 48 H 1.772469 1.767025 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): 0.2257796 0.0705868 0.0648396 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 3100.8290616894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.chk" B after Tr= -0.000587 0.000157 -0.000101 Rot= 1.000000 -0.000004 -0.000007 0.000013 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3122 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3122 762. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482637 A.U. after 8 cycles NFock= 8 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 -0.000002045 0.000003201 0.000003623 2 9 0.000001099 0.000001376 0.000002773 3 9 -0.000011442 0.000003728 0.000007208 4 8 -0.000000441 0.000000750 0.000009138 5 7 0.000010832 0.000005065 -0.000000693 6 7 -0.000001508 -0.000000694 0.000007932 7 7 -0.000001841 0.000007054 -0.000011759 8 7 0.000002372 -0.000001206 0.000004652 9 7 0.000008933 -0.000010553 0.000008002 10 6 -0.000010146 -0.000015001 0.000003977 11 6 0.000017220 0.000010499 -0.000002537 12 6 -0.000005946 -0.000006749 -0.000000544 13 6 0.000018210 0.000007360 -0.000008526 14 6 -0.000025652 -0.000008692 0.000000802 15 6 0.000008425 0.000002925 -0.000001446 16 6 0.000003465 0.000005688 -0.000003771 17 6 -0.000001135 -0.000000445 -0.000003406 18 6 0.000001490 0.000003184 -0.000005081 19 6 -0.000010303 0.000009291 -0.000016052 20 6 -0.000002896 -0.000000967 0.000002726 21 6 -0.000002511 0.000001946 0.000000718 22 6 0.000002946 -0.000004282 0.000007421 23 6 -0.000002224 -0.000002971 0.000001162 24 6 0.000008152 -0.000005328 -0.000003395 25 6 0.000002826 -0.000001765 -0.000002326 26 6 -0.000012438 0.000006053 -0.000000425 27 6 -0.000007371 0.000007554 -0.000000993 28 6 0.000024020 -0.000009093 -0.000009241 29 6 -0.000015700 0.000005720 0.000007182 30 6 0.000003250 0.000001735 -0.000007214 31 6 0.000005515 -0.000005762 0.000008966 32 1 0.000000299 -0.000001430 -0.000001980 33 1 -0.000001781 -0.000002146 0.000004670 34 1 0.000003623 -0.000005299 0.000003127 35 1 0.000000497 -0.000003107 0.000002259 36 1 0.000001514 0.000000649 0.000000692 37 1 0.000001644 -0.000001684 -0.000001420 38 1 -0.000000062 -0.000000738 -0.000002639 39 1 -0.000002273 -0.000001350 -0.000001850 40 1 -0.000001647 -0.000000114 -0.000000651 41 1 0.000000279 -0.000001823 -0.000002935 42 1 -0.000001198 0.000002002 -0.000001532 43 1 0.000001335 0.000001703 0.000000299 44 1 0.000000307 -0.000000434 0.000003594 45 1 0.000002456 -0.000000236 -0.000002375 46 1 -0.000004509 -0.000000742 -0.000001503 47 1 -0.000002652 0.000002618 0.000000940 48 1 -0.000002986 0.000002508 0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025652 RMS 0.000006322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015716 RMS 0.000003412 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.55D-08 DEPred=-1.53D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.98D-03 DXMaxT set to 3.98D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00099 0.00180 0.00230 0.00323 0.00376 Eigenvalues --- 0.00748 0.00858 0.01238 0.01510 0.01594 Eigenvalues --- 0.01762 0.01831 0.01929 0.02040 0.02056 Eigenvalues --- 0.02113 0.02120 0.02147 0.02158 0.02161 Eigenvalues --- 0.02162 0.02189 0.02194 0.02204 0.02228 Eigenvalues --- 0.02237 0.02258 0.02270 0.02285 0.02296 Eigenvalues --- 0.02342 0.02466 0.02483 0.02806 0.04013 Eigenvalues --- 0.04322 0.04546 0.05026 0.05396 0.05417 Eigenvalues --- 0.05464 0.05596 0.05863 0.05992 0.06567 Eigenvalues --- 0.07779 0.08194 0.08670 0.09743 0.12864 Eigenvalues --- 0.15529 0.15911 0.15946 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16020 0.16053 0.16243 0.17117 0.17450 Eigenvalues --- 0.18235 0.19397 0.21081 0.22040 0.22105 Eigenvalues --- 0.22427 0.22953 0.23039 0.23291 0.23589 Eigenvalues --- 0.24056 0.24453 0.24636 0.24789 0.24964 Eigenvalues --- 0.25018 0.25073 0.25217 0.25326 0.25757 Eigenvalues --- 0.27037 0.28270 0.28442 0.29295 0.30176 Eigenvalues --- 0.30703 0.32232 0.34341 0.34605 0.34720 Eigenvalues --- 0.34825 0.34878 0.35052 0.35208 0.35530 Eigenvalues --- 0.35633 0.35647 0.35680 0.35707 0.35789 Eigenvalues --- 0.35812 0.36007 0.36139 0.36251 0.37219 Eigenvalues --- 0.37394 0.37971 0.41142 0.41477 0.42063 Eigenvalues --- 0.42178 0.42856 0.44790 0.45191 0.46043 Eigenvalues --- 0.46332 0.46440 0.46632 0.46728 0.47399 Eigenvalues --- 0.48050 0.48298 0.49119 0.49457 0.50659 Eigenvalues --- 0.51420 0.52040 0.53409 0.55219 0.59301 Eigenvalues --- 0.63690 0.65962 1.31414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.60530608D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22202 -0.19906 0.21841 -0.24137 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029679 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30593 0.00000 -0.00005 0.00003 -0.00001 3.30591 R2 3.25903 -0.00000 0.00001 -0.00001 -0.00000 3.25902 R3 2.58437 -0.00000 -0.00000 0.00000 0.00000 2.58437 R4 2.57177 -0.00001 0.00002 -0.00005 -0.00003 2.57174 R5 2.67790 0.00001 0.00001 -0.00001 0.00000 2.67790 R6 1.84421 0.00000 -0.00001 0.00000 -0.00000 1.84421 R7 2.57094 -0.00001 0.00000 -0.00001 -0.00001 2.57093 R8 2.54905 0.00001 -0.00001 0.00002 0.00001 2.54906 R9 2.75196 0.00001 -0.00001 0.00002 0.00001 2.75197 R10 2.49758 -0.00001 0.00002 -0.00002 -0.00000 2.49757 R11 2.57374 0.00001 -0.00003 0.00003 0.00001 2.57375 R12 2.50199 -0.00001 0.00001 -0.00002 -0.00001 2.50198 R13 2.46215 0.00000 0.00001 -0.00000 0.00001 2.46216 R14 2.61630 -0.00000 -0.00000 -0.00000 -0.00000 2.61630 R15 2.18590 0.00002 -0.00001 0.00001 0.00001 2.18591 R16 2.04003 -0.00000 0.00000 -0.00001 -0.00000 2.04003 R17 2.03829 -0.00000 -0.00000 -0.00000 -0.00001 2.03828 R18 2.95219 -0.00000 -0.00000 0.00000 0.00000 2.95219 R19 2.05818 -0.00000 0.00000 -0.00001 -0.00000 2.05818 R20 2.05683 -0.00000 0.00000 -0.00001 -0.00001 2.05682 R21 2.97714 0.00002 -0.00004 0.00008 0.00004 2.97718 R22 2.89676 0.00000 0.00002 -0.00001 0.00001 2.89677 R23 2.91473 -0.00000 0.00001 -0.00002 -0.00001 2.91472 R24 2.85495 -0.00000 0.00001 -0.00001 -0.00001 2.85494 R25 2.06128 -0.00000 0.00001 -0.00001 -0.00001 2.06127 R26 2.06151 -0.00000 0.00000 -0.00001 -0.00000 2.06150 R27 2.06307 0.00000 -0.00000 0.00000 -0.00000 2.06307 R28 2.06180 -0.00000 0.00000 -0.00000 -0.00000 2.06180 R29 2.59115 0.00000 0.00000 -0.00000 0.00000 2.59116 R30 2.03713 -0.00000 -0.00000 -0.00000 -0.00000 2.03713 R31 2.78436 0.00000 -0.00000 0.00001 0.00001 2.78437 R32 2.69951 -0.00001 0.00000 -0.00002 -0.00001 2.69950 R33 2.65522 0.00000 0.00000 0.00000 0.00001 2.65523 R34 2.65331 0.00000 -0.00000 0.00001 0.00001 2.65332 R35 2.61859 0.00000 -0.00001 0.00001 -0.00000 2.61859 R36 2.04587 -0.00000 0.00000 -0.00001 -0.00000 2.04586 R37 2.65327 0.00000 0.00001 0.00000 0.00001 2.65328 R38 2.04592 -0.00000 0.00000 -0.00001 -0.00000 2.04592 R39 2.65026 0.00000 -0.00000 0.00001 0.00000 2.65026 R40 2.62178 0.00000 -0.00000 0.00000 0.00000 2.62178 R41 2.04620 -0.00000 0.00000 -0.00001 -0.00000 2.04619 R42 2.04375 -0.00000 -0.00000 -0.00000 -0.00000 2.04375 R43 2.64327 0.00000 -0.00001 0.00001 -0.00000 2.64327 R44 2.63829 -0.00001 0.00002 -0.00003 -0.00001 2.63828 R45 2.61578 0.00000 0.00001 0.00000 0.00001 2.61578 R46 2.04139 0.00000 -0.00000 0.00001 0.00000 2.04139 R47 2.61561 0.00001 -0.00002 0.00003 0.00001 2.61563 R48 2.63106 -0.00001 0.00001 -0.00002 -0.00001 2.63105 R49 2.04495 0.00000 -0.00000 0.00001 0.00000 2.04495 R50 2.61627 0.00000 -0.00001 0.00002 0.00000 2.61627 R51 2.04557 -0.00000 0.00000 -0.00000 -0.00000 2.04557 A1 1.55946 -0.00000 0.00001 -0.00001 0.00000 1.55946 A2 1.87345 0.00001 0.00001 0.00002 0.00003 1.87348 A3 1.90609 0.00000 -0.00001 0.00001 0.00000 1.90609 A4 2.11624 -0.00001 -0.00001 -0.00005 -0.00006 2.11619 A5 2.26083 0.00001 0.00001 0.00004 0.00005 2.26088 A6 1.79512 -0.00001 0.00001 -0.00002 -0.00000 1.79512 A7 1.79316 -0.00001 0.00002 -0.00002 -0.00000 1.79316 A8 1.96720 -0.00000 -0.00001 0.00000 -0.00001 1.96719 A9 2.00235 0.00001 -0.00002 0.00002 0.00000 2.00236 A10 2.12588 -0.00000 -0.00001 0.00000 -0.00001 2.12588 A11 2.15493 -0.00001 0.00003 -0.00003 0.00000 2.15493 A12 1.92804 0.00000 -0.00001 0.00001 -0.00000 1.92804 A13 2.15050 -0.00001 0.00003 -0.00006 -0.00002 2.15048 A14 2.20459 0.00000 -0.00003 0.00005 0.00002 2.20461 A15 1.98756 0.00000 -0.00002 0.00000 -0.00001 1.98754 A16 1.89159 0.00000 0.00003 0.00003 0.00006 1.89165 A17 1.85487 -0.00000 -0.00002 -0.00002 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-1.08382 0.00000 -0.00002 0.00010 0.00008 -1.08374 D62 0.99992 -0.00000 0.00001 0.00004 0.00005 0.99997 D63 2.32334 -0.00000 -0.00030 0.00005 -0.00025 2.32309 D64 -0.84457 -0.00000 -0.00031 0.00009 -0.00022 -0.84479 D65 -1.78580 -0.00000 -0.00029 0.00003 -0.00026 -1.78605 D66 1.32948 -0.00000 -0.00030 0.00007 -0.00023 1.32925 D67 0.27105 -0.00000 -0.00031 0.00005 -0.00026 0.27079 D68 -2.89685 0.00000 -0.00032 0.00008 -0.00023 -2.89709 D69 -0.00982 -0.00000 0.00000 0.00000 0.00000 -0.00982 D70 -3.13669 -0.00000 0.00000 0.00001 0.00001 -3.13668 D71 3.11468 0.00000 -0.00001 0.00004 0.00003 3.11470 D72 -0.01220 0.00000 -0.00001 0.00005 0.00004 -0.01216 D73 2.93508 0.00000 0.00018 0.00018 0.00036 2.93544 D74 -0.20976 0.00000 0.00018 0.00018 0.00036 -0.20941 D75 -0.22202 -0.00000 0.00018 0.00017 0.00035 -0.22167 D76 2.91632 -0.00000 0.00018 0.00017 0.00035 2.91667 D77 3.13128 -0.00000 -0.00000 0.00001 0.00001 3.13128 D78 -0.02256 0.00000 0.00000 0.00004 0.00004 -0.02252 D79 -0.00712 -0.00000 0.00000 0.00001 0.00001 -0.00711 D80 3.12223 0.00000 0.00001 0.00004 0.00004 3.12227 D81 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D83 0.00557 0.00000 -0.00000 -0.00000 -0.00001 0.00557 D84 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D85 0.00408 0.00000 -0.00000 -0.00001 -0.00001 0.00408 D86 3.13892 0.00000 0.00001 -0.00000 0.00001 3.13892 D87 -3.12546 -0.00000 -0.00001 -0.00003 -0.00004 -3.12550 D88 0.00937 -0.00000 0.00000 -0.00003 -0.00003 0.00934 D89 3.14045 -0.00000 0.00001 -0.00001 0.00000 3.14045 D90 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D91 0.00561 -0.00000 0.00000 -0.00001 -0.00001 0.00560 D92 -3.13423 -0.00000 -0.00001 -0.00001 -0.00001 -3.13424 D93 3.14121 0.00000 -0.00001 0.00001 0.00000 3.14121 D94 0.00173 0.00000 -0.00001 0.00002 0.00000 0.00173 D95 -0.00214 0.00000 -0.00000 0.00001 0.00001 -0.00214 D96 3.14156 0.00000 -0.00000 0.00001 0.00000 3.14157 D97 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D98 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D99 3.13846 -0.00000 0.00001 -0.00001 -0.00000 3.13846 D100 0.00393 -0.00000 0.00001 -0.00001 -0.00000 0.00393 D101 -3.13318 0.00000 -0.00002 0.00003 0.00001 -3.13317 D102 0.01018 0.00000 -0.00004 0.00006 0.00002 0.01020 D103 -0.00088 -0.00000 -0.00000 0.00001 0.00000 -0.00087 D104 -3.14070 0.00000 -0.00002 0.00003 0.00002 -3.14069 D105 -0.00673 0.00000 0.00001 0.00000 0.00002 -0.00672 D106 3.13434 -0.00000 0.00002 -0.00002 -0.00001 3.13433 D107 -3.13875 0.00000 -0.00001 0.00003 0.00002 -3.13873 D108 0.00233 0.00000 -0.00000 0.00000 -0.00000 0.00232 D109 3.14088 -0.00000 0.00001 -0.00001 -0.00000 3.14088 D110 -0.00086 -0.00000 0.00001 -0.00001 -0.00000 -0.00087 D111 -0.00249 -0.00000 0.00002 -0.00004 -0.00002 -0.00251 D112 3.13895 -0.00000 0.00002 -0.00004 -0.00002 3.13894 D113 -3.14051 0.00000 -0.00001 0.00001 0.00000 -3.14051 D114 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D115 0.00123 0.00000 -0.00001 0.00001 0.00000 0.00123 D116 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D117 0.00017 -0.00000 0.00000 -0.00001 -0.00000 0.00016 D118 -3.14089 -0.00000 0.00001 -0.00002 -0.00001 -3.14091 D119 -3.14117 0.00000 -0.00000 0.00001 0.00000 -3.14116 D120 0.00096 -0.00000 0.00001 -0.00001 -0.00001 0.00095 D121 3.13909 -0.00000 0.00001 -0.00003 -0.00002 3.13907 D122 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00199 D123 -0.00303 -0.00000 0.00000 -0.00001 -0.00001 -0.00304 D124 3.13907 0.00000 -0.00000 0.00002 0.00001 3.13909 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-7.711069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7494 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7246 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3676 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3609 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4171 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9759 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3605 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3489 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4563 -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) 1.324 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3029 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3845 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1567 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -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) 1.5754 -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) 1.0908 -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) 1.4734 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4285 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4051 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4041 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4025 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3841 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3502 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3408 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.211 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.2517 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5358 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8529 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7405 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7123 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7263 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8041 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4683 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4688 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2145 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3137 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8786 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3802 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2762 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4582 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3046 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3333 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6881 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.263 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9588 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8655 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3059 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7462 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.313 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8715 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6334 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6229 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4291 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8195 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.904 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9142 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7659 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4291 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.648 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0992 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4221 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3988 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.164 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6608 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3071 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.025 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8519 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7454 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3974 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2187 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2212 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5598 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9851 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3401 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6711 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8849 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1614 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9526 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0922 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1912 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7165 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8995 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9444 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.156 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9531 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4832 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5625 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3498 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1425 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5055 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9162 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7826 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3012 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2968 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6775 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0256 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7599 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7546 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4854 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2084 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2971 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4945 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3134 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1023 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5843 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.971 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0393 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0603 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5802 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3481 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7704 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.4177 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.4618 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.9489 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.222 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8131 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2087 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1994 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7554 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3473 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.8452 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.7958 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.5448 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.6555 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.7036 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.9546 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1711 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7633 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0516 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6361 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0967 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2887 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2461 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8589 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5289 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7471 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.6053 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.3346 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.9578 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.8271 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.4436 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.2641 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0691 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.6603 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.3679 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4785 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.5449 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.2457 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.1463 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.8303 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.8705 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.7069 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.7303 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.5689 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9265 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6426 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3085 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1225 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1047 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4644 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2048 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0921 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5183 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5178 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3694 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7591 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0142 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0986 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2911 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1173 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3903 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3187 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1737 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.53 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9776 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5626 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7192 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4578 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6988 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.1676 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.0186 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.7208 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.093 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4088 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.2928 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.408 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8904 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4995 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.096 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3193 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9148 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.234 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8467 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.0758 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5368 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9347 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0355 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3212 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.578 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9782 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0993 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1227 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9984 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0581 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6533 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8205 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2254 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5179 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5834 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0503 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.949 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3858 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5846 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.837 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1333 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9591 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0494 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.1427 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8488 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9381 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0471 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0705 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9443 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0096 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.96 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9756 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0549 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8565 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1145 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1735 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936000 8.074426 6.761820 2 9 0 -1.994368 10.803717 2.727388 3 9 0 2.423001 9.277247 -0.057943 4 8 0 1.111757 8.453027 4.489738 5 7 0 1.109859 11.296843 5.055752 6 7 0 2.120525 11.110966 5.947332 7 7 0 2.628930 12.790103 4.522681 8 7 0 -0.481789 7.375276 6.520636 9 7 0 3.725310 4.034907 11.958501 10 6 0 3.003776 12.025072 5.585306 11 6 0 1.435250 12.304068 4.219600 12 6 0 -0.095478 10.480744 5.099089 13 6 0 -0.038766 9.219655 4.178760 14 6 0 -1.342134 8.364279 4.405817 15 6 0 -1.401799 7.131190 3.481180 16 6 0 -1.452636 7.923791 5.846718 17 6 0 -2.153002 7.344239 8.113853 18 6 0 -0.849779 7.042116 7.813073 19 6 0 2.955321 4.544109 11.261472 20 6 0 0.129951 6.406118 8.711180 21 6 0 -0.119991 6.278028 10.087909 22 6 0 0.799535 5.668160 10.926177 23 6 0 2.003630 5.172370 10.401101 24 6 0 2.268228 5.298665 9.029632 25 6 0 1.339474 5.909494 8.199485 26 6 0 0.086739 9.638517 2.709546 27 6 0 1.208527 9.265840 1.961726 28 6 0 1.317334 9.657432 0.638529 29 6 0 0.354884 10.415635 -0.005378 30 6 0 -0.767740 10.795133 0.725503 31 6 0 -0.875676 10.404761 2.049404 32 1 0 3.941538 12.147714 6.105845 33 1 0 0.786699 12.649283 3.429906 34 1 0 0.932219 7.985740 5.327485 35 1 0 -2.198792 9.002468 4.185231 36 1 0 -2.696004 7.171549 9.028960 37 1 0 -1.035221 6.666779 10.516051 38 1 0 0.594359 5.578825 11.985453 39 1 0 3.195655 4.917654 8.620773 40 1 0 1.546634 5.998946 7.141780 41 1 0 1.985705 8.671743 2.419985 42 1 0 0.477211 10.700645 -1.042119 43 1 0 -1.555715 11.387740 0.278674 44 1 0 -0.944906 11.108346 4.832964 45 1 0 -0.213546 10.165749 6.134228 46 1 0 -0.541534 6.480463 3.644179 47 1 0 -2.309948 6.559480 3.681905 48 1 0 -1.416590 7.433958 2.433076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961082 0.000000 3 F 8.756417 5.440710 0.000000 4 O 4.657255 4.275468 4.804176 0.000000 5 N 5.446430 3.911608 5.652698 2.899597 0.000000 6 N 5.954192 5.234003 6.286283 3.194813 1.360482 7 N 7.630189 5.342629 5.776217 4.594902 2.195807 8 N 2.563227 5.332057 7.438616 2.797407 4.478606 9 N 9.364628 12.796286 13.174713 9.062718 10.354913 10 C 7.229988 5.885647 6.303499 4.188020 2.097062 11 C 6.592463 4.029892 5.332417 3.874033 1.348900 12 C 4.077206 3.055333 5.863968 2.437285 1.456273 13 C 4.046939 2.905187 4.900333 1.417084 2.530447 14 C 2.859226 3.032060 5.910576 2.456929 3.877449 15 C 3.742467 3.795628 5.635605 3.013703 5.112765 16 C 1.749420 4.279914 7.191483 2.949168 4.309232 17 C 1.724602 6.403683 9.563188 5.002226 5.968359 18 C 2.554039 6.428368 8.812480 4.108874 5.435596 19 C 8.210827 11.683865 12.280681 8.033352 9.355004 20 C 3.997914 7.723819 9.507838 4.793157 6.183976 21 C 4.713790 8.841516 10.881196 6.130851 7.212741 22 C 6.089845 10.069756 11.675276 7.020023 8.138812 23 C 6.787211 10.323852 11.243553 6.819263 8.178065 24 C 6.319162 9.391145 9.921547 5.647837 7.287776 25 C 5.003348 8.062987 8.983369 4.503736 6.241739 26 C 5.291904 2.385166 3.639729 2.371736 3.049836 27 C 6.452710 3.634534 2.356723 2.657230 3.702392 28 C 7.621774 4.079787 1.360924 4.040379 4.716203 29 C 7.880744 3.624582 2.361312 4.962938 5.192452 30 C 6.967116 2.347814 3.619197 4.815332 4.746382 31 C 5.646438 1.367588 4.073508 3.703294 3.711642 32 H 8.020131 6.960983 6.966909 4.926477 3.137688 33 H 6.774175 3.410862 5.119883 4.340215 2.139370 34 H 4.126536 4.823527 5.735265 0.975916 3.326980 35 H 2.836115 2.326283 6.280207 3.369620 4.119361 36 H 2.452083 7.307171 10.640018 6.061828 6.876701 37 H 4.437194 8.871161 11.427301 6.642036 7.473535 38 H 6.780693 10.941333 12.730501 8.044531 8.999012 39 H 7.142696 9.813973 9.742852 5.822967 7.599603 40 H 4.954391 7.423703 7.959352 3.639362 5.710516 41 H 6.590258 4.525570 2.588048 2.257322 3.821718 42 H 8.913388 4.508715 2.603989 6.004655 6.159524 43 H 7.410426 2.555327 4.516378 5.784549 5.471199 44 H 4.109697 2.372260 6.214233 3.376149 2.075385 45 H 3.489879 3.896780 6.788505 2.719226 2.047897 46 H 4.241918 4.652070 5.506013 2.709124 5.283669 47 H 3.488965 4.361679 6.616157 3.993266 6.002095 48 H 4.632152 3.431577 4.934101 3.414806 5.308790 6 7 8 9 10 6 N 0.000000 7 N 2.260001 0.000000 8 N 4.588692 6.556581 0.000000 9 N 9.422318 11.538930 7.643828 0.000000 10 C 1.321660 1.361966 5.885968 10.246022 0.000000 11 C 2.208654 1.323994 5.767391 11.554825 2.098396 12 C 2.455069 3.617704 3.437145 10.158679 3.496674 13 C 3.371564 4.470233 3.013700 10.078404 4.371018 14 C 4.680872 5.947346 2.488129 10.073008 5.803407 15 C 5.858949 7.025297 3.185010 10.379748 6.912779 16 C 4.789122 6.487931 1.302912 8.904405 6.062050 17 C 6.094676 8.088313 2.309167 7.764505 7.409191 18 C 5.372080 7.481140 1.384487 6.867264 6.681519 19 C 8.488850 10.654307 6.504210 1.156727 9.390741 20 C 5.808342 8.033908 2.472241 5.393916 7.042912 21 C 6.746968 8.996413 3.749704 4.828773 7.941025 22 C 7.493868 9.750565 4.895388 3.506189 8.590339 23 C 7.424058 9.642441 5.107651 2.585246 8.435147 24 C 6.580671 8.750106 4.262624 3.506913 7.592692 25 C 5.721673 7.907235 2.878202 4.830785 6.855956 26 C 4.097274 4.436517 4.468769 11.409768 4.740753 27 C 4.485676 4.582190 5.216806 11.559946 4.895570 28 C 5.562487 5.159510 6.560813 12.866736 5.737630 29 C 6.247858 5.595776 7.247942 13.971680 6.392391 30 C 5.975728 5.471364 6.735039 13.858873 6.273337 31 C 4.966869 4.908077 5.415242 12.646514 5.493465 32 H 2.101443 2.154533 6.520279 10.005896 1.079537 33 H 3.237738 2.146579 6.243143 12.473164 3.154492 34 H 3.400488 5.158337 1.948254 8.208581 4.546870 35 H 5.119303 6.145482 3.324150 10.963365 6.177626 36 H 6.943658 8.957099 3.352005 7.723600 8.240324 37 H 7.112154 9.318883 4.095314 5.627616 8.326888 38 H 8.330226 10.575205 5.852311 3.491026 9.397940 39 H 6.830835 8.893311 4.896333 3.492879 7.730865 40 H 5.280985 7.358726 2.528755 5.639581 6.392188 41 H 4.290707 4.668614 4.958296 10.747547 4.722345 42 H 7.191751 6.321609 8.317033 14.966573 7.215289 43 H 6.762028 6.122865 7.497685 14.777405 7.025346 44 H 3.261701 3.961929 4.122927 11.073289 4.122923 45 H 2.525124 4.190941 2.829842 9.328663 3.756270 46 H 5.816583 7.115839 3.013017 9.659951 6.861479 47 H 6.743684 7.995004 3.473627 10.549873 7.856927 48 H 6.195286 7.030005 4.193501 11.345766 7.110170 11 12 13 14 15 11 C 0.000000 12 C 2.537939 0.000000 13 C 3.418771 1.562232 0.000000 14 C 4.823947 2.552293 1.575434 0.000000 15 C 5.945819 3.942539 2.589626 1.542408 0.000000 16 C 5.493107 2.989789 2.541727 1.510774 2.495309 17 C 7.255388 4.812470 4.844805 3.930333 4.698016 18 C 6.769235 4.445092 4.313659 3.687808 4.367832 19 C 10.588462 9.084381 8.999450 8.947728 9.284957 20 C 7.527543 5.449826 5.337349 4.953543 5.497717 21 C 8.553886 6.523170 6.601349 6.175131 6.783788 22 C 9.456087 7.610320 7.670952 7.373663 7.900273 23 C 9.454899 7.790790 7.698663 7.571384 7.957338 24 C 8.538497 6.920276 6.650364 6.619092 6.900186 25 C 7.532545 5.706827 5.387294 5.254419 5.591916 26 C 3.347223 2.540170 1.532901 2.557869 3.016265 27 C 3.792127 3.608249 2.544231 3.645856 3.698550 28 C 4.454509 4.750839 3.816266 4.789308 4.675066 29 C 4.752242 5.124709 4.369478 5.152336 5.101921 30 C 4.397585 4.436105 3.865037 4.447885 4.628203 31 C 3.695604 3.148819 2.576636 3.151798 3.611517 32 H 3.140677 4.482170 5.303773 6.717266 7.784962 33 H 1.078614 2.875234 3.606179 4.883195 5.936455 34 H 4.486469 2.708020 1.945489 2.483032 3.096246 35 H 4.909990 2.728437 2.170927 1.090782 2.152339 36 H 8.157202 5.758246 5.897465 4.962764 5.696881 37 H 8.804973 6.691258 6.904445 6.349069 7.059708 38 H 10.307495 8.480961 8.637184 8.304194 8.872268 39 H 8.776586 7.360828 6.978550 7.087779 7.242357 40 H 6.950259 5.191881 4.654669 4.628745 4.834793 41 H 4.090892 3.844659 2.737148 3.887490 3.869706 42 H 5.583412 6.171772 5.451343 6.200696 6.060686 43 H 5.031543 5.117747 4.713003 5.120570 5.328972 44 H 2.733332 1.089144 2.194591 2.805378 4.225380 45 H 3.310096 1.088428 2.179335 2.739783 4.202280 46 H 6.176824 4.279951 2.835793 2.183991 1.090904 47 H 6.878656 4.721080 3.532940 2.172099 1.091732 48 H 5.919681 4.258623 2.852109 2.182372 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442600 0.000000 18 C 2.237709 1.371180 0.000000 19 C 7.757055 6.621420 5.710541 0.000000 20 C 3.607362 2.539438 1.473419 4.237190 0.000000 21 C 4.740483 3.027678 2.508246 3.720386 1.405083 22 C 5.996754 4.408615 3.781456 2.454247 2.428814 23 C 6.344958 5.217864 4.282030 1.428519 2.808672 24 C 5.555813 4.956844 3.773806 2.454090 2.429010 25 C 4.169986 3.776667 2.494990 3.721693 1.404070 26 C 3.892532 6.283843 5.802099 10.359401 6.816882 27 C 4.896534 7.269187 6.589373 10.575032 7.409215 28 C 6.148453 8.560055 7.937905 11.902772 8.783428 29 C 6.612370 9.035755 8.600001 12.968384 9.597145 30 C 5.911051 8.271355 8.020319 12.804027 9.156437 31 C 4.572493 6.912011 6.672926 11.570911 7.834520 32 H 6.856077 8.015540 7.206836 9.239476 7.367624 33 H 5.760719 7.663203 7.302776 11.477378 8.203675 34 H 2.441510 4.206418 3.200640 7.151920 3.819454 35 H 2.116798 4.264492 4.338670 9.824206 5.713869 36 H 3.498356 1.078005 2.214425 6.620048 2.944978 37 H 4.853554 2.734766 2.735207 4.581027 2.164054 38 H 6.882813 5.064974 4.651398 2.677486 3.408951 39 H 6.191837 5.895203 4.640179 2.677795 3.409141 40 H 3.791811 4.054879 2.698451 4.590513 2.153090 41 H 4.911631 7.163190 6.307223 9.805581 6.939454 42 H 7.674067 10.100262 9.672651 13.979353 10.662570 43 H 6.558405 8.837232 8.726394 13.704254 9.938067 44 H 3.380367 5.137336 5.042254 9.981317 6.189251 45 H 2.577670 3.954911 3.602832 8.242159 4.570941 46 H 2.786482 4.829174 4.217837 8.602361 5.111842 47 H 2.698655 4.503625 4.408126 9.446407 5.591979 48 H 3.448795 5.729012 5.423946 10.266714 6.546972 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.414609 1.404050 0.000000 24 C 2.789748 2.427029 1.402458 0.000000 25 C 2.414953 2.790094 2.414863 1.387386 0.000000 26 C 8.110232 9.153406 9.098404 7.970991 6.753843 27 C 8.759385 9.668090 9.413380 8.174150 7.084620 28 C 10.137901 11.046181 10.765435 9.503350 8.438933 29 C 10.918778 11.926237 11.768814 10.558204 9.412465 30 C 10.415298 11.523713 11.528796 10.410899 9.174433 31 C 9.067444 10.199943 10.267383 9.202170 7.933336 32 H 8.173497 8.665587 8.417846 7.632691 7.075977 33 H 9.259804 10.243551 10.294790 9.358603 8.275216 34 H 5.165758 6.060869 5.899538 4.765625 3.567217 35 H 6.825364 8.096168 8.424193 7.559143 6.180619 36 H 2.924995 4.251871 5.288294 5.305780 4.308816 37 H 1.082626 2.128796 3.388375 3.872203 3.402813 38 H 2.144727 1.082655 2.159033 3.408402 3.872737 39 H 3.872547 3.408745 2.157631 1.082800 2.146308 40 H 3.396351 3.871594 3.393412 2.138943 1.081507 41 H 8.304269 9.098562 8.714594 7.425962 6.438188 42 H 11.991401 12.987299 12.799963 11.568462 10.445376 43 H 11.153095 12.313818 12.400132 11.326016 10.056468 44 H 7.185186 8.352602 8.656432 7.854212 6.601509 45 H 5.545693 6.649618 6.932236 6.183128 4.979243 46 H 6.460676 7.448880 7.337913 6.188256 4.961352 47 H 6.775840 7.933651 8.104234 7.151750 5.843739 48 H 7.849447 8.953325 8.961144 7.851874 6.570492 26 27 28 29 30 26 C 0.000000 27 C 1.398760 0.000000 28 C 2.409114 1.384209 0.000000 29 C 2.836657 2.433153 1.384123 0.000000 30 C 2.450371 2.787941 2.376859 1.392297 0.000000 31 C 1.396124 2.376706 2.712630 2.395104 1.384468 32 H 5.717551 5.740058 6.555875 7.294603 7.277008 33 H 3.173890 3.712301 4.126079 4.120294 3.628766 34 H 3.209379 3.611556 4.992912 5.888729 5.653387 35 H 2.793896 4.077151 5.036984 5.106809 4.151057 36 H 7.332434 8.341295 9.627348 10.072302 9.262610 37 H 8.428022 9.217701 10.585082 11.255522 10.628720 38 H 10.138107 10.697961 12.079338 12.931825 12.484055 39 H 8.178906 8.197457 9.471526 10.616414 10.610774 40 H 5.917978 6.133503 7.465210 8.485827 8.338365 41 H 2.150481 1.080258 2.142869 3.403398 3.868011 42 H 3.918619 3.408310 2.149111 1.082140 2.164098 43 H 3.415637 3.869904 3.373110 2.162420 1.082472 44 H 2.780934 4.034366 4.981582 5.057554 4.123193 45 H 3.478016 4.499100 5.727538 6.170925 5.473350 46 H 3.352845 3.694819 4.752100 5.441360 5.214040 47 H 4.021202 4.760574 5.658323 5.963834 5.390684 48 H 2.682632 3.235615 3.954564 4.239643 3.825481 31 32 33 34 35 31 C 0.000000 32 H 6.534382 0.000000 33 H 3.115631 4.167161 0.000000 34 H 4.457125 5.194601 5.036926 0.000000 35 H 2.877294 7.161354 4.773147 3.484496 0.000000 36 H 7.904521 8.795668 8.572292 5.246697 5.202038 37 H 9.256462 8.617349 9.451096 5.703657 6.847527 38 H 11.143416 9.429936 11.100710 7.087730 8.964736 39 H 9.479819 7.691227 9.619057 5.038059 8.090723 40 H 7.156192 6.679526 7.653920 2.759804 5.638310 41 H 3.365737 5.430767 4.275322 3.167648 4.553624 42 H 3.387531 8.073969 4.887943 6.938991 6.113099 43 H 2.136395 8.046942 4.124155 6.576771 4.622148 44 H 2.871938 5.155371 2.709523 3.676795 2.535057 45 H 4.145037 4.603663 3.805495 2.591535 3.015463 46 H 4.249126 7.633837 6.313831 2.696540 3.065901 47 H 4.416830 8.728397 6.836551 3.905611 2.496774 48 H 3.043922 8.026099 5.748719 3.768153 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.285702 0.000000 38 H 4.701501 2.449145 0.000000 39 H 6.321259 4.954981 4.304064 0.000000 40 H 4.789199 4.300894 4.954240 2.464931 0.000000 41 H 8.236962 8.870861 10.148900 7.348941 5.443526 42 H 11.133303 12.334944 13.998728 11.584662 9.498728 43 H 9.779776 11.285490 13.244432 11.577052 9.260987 44 H 6.014241 7.213402 9.170771 8.355622 6.135501 45 H 4.848433 5.667302 7.478596 6.734097 4.634182 46 H 5.840823 6.892102 8.466408 6.416809 4.101892 47 H 5.395800 6.952841 8.851304 7.576257 5.211349 48 H 6.723946 8.128253 9.936465 8.117400 5.745594 41 42 43 44 45 41 H 0.000000 42 H 4.286976 0.000000 43 H 4.950102 2.519798 0.000000 44 H 4.510874 6.058485 4.603553 0.000000 45 H 4.567753 7.229331 6.130432 1.765408 0.000000 46 H 3.561923 6.388205 6.036269 4.795125 4.459737 47 H 4.950428 6.872693 5.955077 4.886764 4.838798 48 H 3.620483 5.131735 4.504796 4.413964 4.754843 46 47 48 46 H 0.000000 47 H 1.770580 0.000000 48 H 1.772469 1.767025 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): 0.2257796 0.0705868 0.0648396 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90567 -24.71002 -24.70215 -19.13461 -14.41357 Alpha occ. eigenvalues -- -14.34997 -14.34160 -14.32873 -14.31886 -10.27943 Alpha occ. eigenvalues -- -10.27512 -10.27421 -10.26492 -10.24901 -10.23751 Alpha occ. eigenvalues -- -10.23407 -10.23072 -10.22929 -10.22839 -10.22374 Alpha occ. eigenvalues -- -10.21915 -10.21738 -10.21663 -10.20835 -10.20780 Alpha occ. eigenvalues -- -10.20484 -10.20320 -10.20131 -10.20006 -10.19850 Alpha occ. eigenvalues -- -10.17546 -7.99182 -5.95445 -5.95074 -5.94819 Alpha occ. eigenvalues -- -1.24668 -1.23922 -1.09389 -1.05064 -0.99525 Alpha occ. eigenvalues -- -0.93078 -0.91954 -0.89478 -0.89269 -0.85928 Alpha occ. eigenvalues -- -0.83823 -0.82497 -0.81387 -0.79165 -0.77872 Alpha occ. eigenvalues -- -0.77299 -0.75570 -0.74438 -0.68902 -0.67456 Alpha occ. eigenvalues -- -0.65878 -0.64938 -0.64139 -0.63994 -0.62149 Alpha occ. eigenvalues -- -0.60958 -0.60537 -0.57600 -0.57429 -0.56030 Alpha occ. eigenvalues -- -0.55313 -0.55064 -0.53605 -0.53092 -0.51205 Alpha occ. eigenvalues -- -0.50413 -0.49551 -0.49423 -0.48573 -0.48159 Alpha occ. eigenvalues -- -0.47596 -0.47300 -0.46408 -0.45731 -0.45658 Alpha occ. eigenvalues -- -0.44957 -0.44748 -0.44537 -0.44175 -0.43798 Alpha occ. eigenvalues -- -0.43141 -0.42066 -0.41716 -0.41603 -0.40426 Alpha occ. eigenvalues -- -0.39840 -0.39227 -0.39181 -0.38508 -0.38153 Alpha occ. eigenvalues -- -0.37692 -0.37517 -0.36751 -0.36710 -0.35585 Alpha occ. eigenvalues -- -0.35205 -0.34732 -0.31601 -0.31324 -0.30446 Alpha occ. eigenvalues -- -0.30172 -0.29978 -0.29707 -0.28492 -0.28225 Alpha occ. eigenvalues -- -0.27681 -0.26267 -0.24594 Alpha virt. eigenvalues -- -0.08186 -0.05315 -0.04351 -0.03425 -0.02566 Alpha virt. eigenvalues -- -0.01837 -0.01398 -0.00932 -0.00084 0.00312 Alpha virt. eigenvalues -- 0.00676 0.00777 0.00985 0.01203 0.01352 Alpha virt. eigenvalues -- 0.02029 0.02244 0.02334 0.02554 0.02731 Alpha virt. eigenvalues -- 0.03018 0.03401 0.04018 0.04242 0.04464 Alpha virt. eigenvalues -- 0.05095 0.05202 0.05366 0.05586 0.06044 Alpha virt. eigenvalues -- 0.06182 0.06421 0.07026 0.07220 0.07322 Alpha virt. eigenvalues -- 0.07689 0.07921 0.08150 0.08330 0.08778 Alpha virt. eigenvalues -- 0.09009 0.09164 0.09755 0.09833 0.10035 Alpha virt. eigenvalues -- 0.10255 0.10387 0.10574 0.10697 0.10977 Alpha virt. eigenvalues -- 0.11232 0.11553 0.11760 0.12000 0.12164 Alpha virt. eigenvalues -- 0.12448 0.12592 0.12677 0.12771 0.12991 Alpha virt. eigenvalues -- 0.12996 0.13206 0.13376 0.13494 0.13696 Alpha virt. eigenvalues -- 0.13934 0.14118 0.14314 0.14469 0.14783 Alpha virt. eigenvalues -- 0.14911 0.15090 0.15384 0.15526 0.15799 Alpha virt. eigenvalues -- 0.15897 0.16187 0.16281 0.16501 0.16715 Alpha virt. eigenvalues -- 0.17025 0.17237 0.17369 0.17666 0.17971 Alpha virt. eigenvalues -- 0.18294 0.18490 0.18587 0.18689 0.18845 Alpha virt. eigenvalues -- 0.19053 0.19374 0.19686 0.19805 0.20200 Alpha virt. eigenvalues -- 0.20455 0.20474 0.20789 0.20955 0.21098 Alpha virt. eigenvalues -- 0.21752 0.22003 0.22121 0.22364 0.22525 Alpha virt. eigenvalues -- 0.22943 0.23169 0.23320 0.23437 0.23649 Alpha virt. eigenvalues -- 0.24228 0.24361 0.24482 0.24614 0.24835 Alpha virt. eigenvalues -- 0.24972 0.25252 0.25468 0.25682 0.25767 Alpha virt. eigenvalues -- 0.26205 0.26254 0.26313 0.26694 0.26884 Alpha virt. eigenvalues -- 0.27019 0.27057 0.27416 0.27564 0.27859 Alpha virt. eigenvalues -- 0.27990 0.28179 0.28332 0.28843 0.29181 Alpha virt. eigenvalues -- 0.29310 0.29414 0.29684 0.30055 0.30252 Alpha virt. eigenvalues -- 0.30756 0.30889 0.30961 0.31303 0.31354 Alpha virt. eigenvalues -- 0.31619 0.31879 0.32265 0.32463 0.32814 Alpha virt. eigenvalues -- 0.33182 0.33244 0.33648 0.33669 0.34361 Alpha virt. eigenvalues -- 0.34545 0.34937 0.35161 0.35374 0.35668 Alpha virt. eigenvalues -- 0.36129 0.36405 0.36617 0.36670 0.37152 Alpha virt. eigenvalues -- 0.37788 0.38078 0.38300 0.38755 0.39179 Alpha virt. eigenvalues -- 0.39429 0.40044 0.40315 0.40953 0.41215 Alpha virt. eigenvalues -- 0.41348 0.41807 0.42445 0.42731 0.42958 Alpha virt. eigenvalues -- 0.43430 0.44186 0.44577 0.44791 0.45361 Alpha virt. eigenvalues -- 0.45565 0.45984 0.46180 0.46997 0.47693 Alpha virt. eigenvalues -- 0.47999 0.49013 0.49071 0.50152 0.50389 Alpha virt. eigenvalues -- 0.51134 0.52048 0.52443 0.53274 0.53788 Alpha virt. eigenvalues -- 0.54061 0.54521 0.54823 0.55083 0.55752 Alpha virt. eigenvalues -- 0.56957 0.57122 0.57316 0.57736 0.58265 Alpha virt. eigenvalues -- 0.58550 0.58771 0.59115 0.59516 0.60116 Alpha virt. eigenvalues -- 0.60245 0.60643 0.61269 0.61568 0.62004 Alpha virt. eigenvalues -- 0.62523 0.63010 0.63163 0.63424 0.63888 Alpha virt. eigenvalues -- 0.64411 0.64587 0.65170 0.65661 0.65861 Alpha virt. eigenvalues -- 0.65990 0.66636 0.66914 0.67324 0.68152 Alpha virt. eigenvalues -- 0.68809 0.68938 0.69290 0.69987 0.70235 Alpha virt. eigenvalues -- 0.70679 0.71196 0.71767 0.72248 0.72467 Alpha virt. eigenvalues -- 0.72732 0.73378 0.74056 0.74492 0.74838 Alpha virt. eigenvalues -- 0.75449 0.76174 0.76328 0.76952 0.77076 Alpha virt. eigenvalues -- 0.77234 0.77923 0.78060 0.78519 0.79217 Alpha virt. eigenvalues -- 0.79735 0.80585 0.80826 0.81259 0.81664 Alpha virt. eigenvalues -- 0.82003 0.82807 0.83348 0.83694 0.84868 Alpha virt. eigenvalues -- 0.85037 0.85418 0.86169 0.86682 0.87423 Alpha virt. eigenvalues -- 0.88027 0.88385 0.88464 0.88661 0.89069 Alpha virt. eigenvalues -- 0.89478 0.89704 0.90433 0.90764 0.91257 Alpha virt. eigenvalues -- 0.91724 0.92010 0.92705 0.93578 0.94124 Alpha virt. eigenvalues -- 0.94334 0.95252 0.95516 0.95710 0.96066 Alpha virt. 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virt. eigenvalues -- 1.51196 1.51607 1.51849 1.53422 1.53623 Alpha virt. eigenvalues -- 1.54365 1.55000 1.55396 1.55730 1.56966 Alpha virt. eigenvalues -- 1.57303 1.57552 1.57920 1.59263 1.59952 Alpha virt. eigenvalues -- 1.60525 1.61332 1.61613 1.62210 1.62622 Alpha virt. eigenvalues -- 1.62987 1.63634 1.64540 1.65899 1.66653 Alpha virt. eigenvalues -- 1.67241 1.67571 1.68404 1.68684 1.69095 Alpha virt. eigenvalues -- 1.69615 1.69920 1.70278 1.71444 1.71890 Alpha virt. eigenvalues -- 1.72629 1.73144 1.73808 1.74259 1.74662 Alpha virt. eigenvalues -- 1.75663 1.76033 1.76299 1.76999 1.77285 Alpha virt. eigenvalues -- 1.78394 1.79308 1.79682 1.80855 1.81320 Alpha virt. eigenvalues -- 1.82143 1.83363 1.84831 1.86430 1.87411 Alpha virt. eigenvalues -- 1.88453 1.88662 1.90393 1.90873 1.91091 Alpha virt. eigenvalues -- 1.91497 1.91810 1.92634 1.93003 1.94556 Alpha virt. eigenvalues -- 1.94714 1.95507 1.96100 1.96491 1.96661 Alpha virt. eigenvalues -- 1.97808 1.98084 1.98416 1.99582 2.00394 Alpha virt. eigenvalues -- 2.01469 2.02332 2.04761 2.05032 2.05530 Alpha virt. eigenvalues -- 2.05716 2.07438 2.07814 2.08100 2.08812 Alpha virt. eigenvalues -- 2.09168 2.09459 2.09538 2.10586 2.11812 Alpha virt. eigenvalues -- 2.12640 2.13274 2.14043 2.14401 2.15461 Alpha virt. eigenvalues -- 2.17667 2.18176 2.20372 2.20464 2.21846 Alpha virt. eigenvalues -- 2.22362 2.25082 2.26346 2.26927 2.27736 Alpha virt. eigenvalues -- 2.28688 2.29726 2.30936 2.31521 2.33262 Alpha virt. eigenvalues -- 2.33967 2.34844 2.35432 2.36391 2.38036 Alpha virt. eigenvalues -- 2.39736 2.40895 2.41516 2.43022 2.44368 Alpha virt. eigenvalues -- 2.44917 2.45545 2.45783 2.46261 2.47091 Alpha virt. eigenvalues -- 2.50635 2.52951 2.53884 2.55945 2.56936 Alpha virt. eigenvalues -- 2.59020 2.60189 2.61053 2.61204 2.61386 Alpha virt. eigenvalues -- 2.62263 2.63231 2.63369 2.63674 2.64496 Alpha virt. eigenvalues -- 2.65542 2.66178 2.67627 2.67635 2.68730 Alpha virt. eigenvalues -- 2.69490 2.70171 2.70951 2.71330 2.72304 Alpha virt. eigenvalues -- 2.73408 2.73968 2.74918 2.75567 2.76013 Alpha virt. eigenvalues -- 2.76682 2.76967 2.77212 2.78051 2.78646 Alpha virt. eigenvalues -- 2.80344 2.80536 2.80908 2.81791 2.81954 Alpha virt. eigenvalues -- 2.82756 2.82805 2.84238 2.84842 2.85216 Alpha virt. eigenvalues -- 2.86586 2.88134 2.89076 2.90189 2.90487 Alpha virt. eigenvalues -- 2.90791 2.92123 2.92634 2.92941 2.94145 Alpha virt. eigenvalues -- 2.95079 2.96024 2.96792 2.97367 2.98724 Alpha virt. eigenvalues -- 3.00263 3.01041 3.01638 3.02429 3.05250 Alpha virt. eigenvalues -- 3.06255 3.06615 3.07637 3.08059 3.09289 Alpha virt. eigenvalues -- 3.10605 3.13167 3.13638 3.13698 3.16791 Alpha virt. eigenvalues -- 3.17781 3.19087 3.19592 3.19918 3.20716 Alpha virt. eigenvalues -- 3.23107 3.23964 3.25805 3.26960 3.30301 Alpha virt. eigenvalues -- 3.34593 3.36381 3.37555 3.40769 3.42384 Alpha virt. eigenvalues -- 3.43382 3.47198 3.49721 3.52284 3.53680 Alpha virt. eigenvalues -- 3.54244 3.55149 3.57092 3.58003 3.61187 Alpha virt. eigenvalues -- 3.65932 3.67851 3.68839 3.69904 3.74330 Alpha virt. eigenvalues -- 3.77870 3.79021 3.80005 3.80718 3.82086 Alpha virt. eigenvalues -- 3.82899 3.84324 3.85663 3.87916 3.90920 Alpha virt. eigenvalues -- 3.91879 3.94551 3.95138 3.96831 3.97288 Alpha virt. eigenvalues -- 3.97795 3.98823 4.00570 4.01170 4.03330 Alpha virt. eigenvalues -- 4.04898 4.05991 4.07534 4.08905 4.12338 Alpha virt. eigenvalues -- 4.12628 4.15202 4.16946 4.19391 4.20236 Alpha virt. eigenvalues -- 4.22952 4.25275 4.35981 4.47021 4.47913 Alpha virt. eigenvalues -- 4.59904 4.61097 4.64785 4.80621 4.82309 Alpha virt. eigenvalues -- 4.84315 4.85901 4.88219 5.07356 5.09464 Alpha virt. eigenvalues -- 5.21365 5.43735 5.52598 5.73001 6.34055 Alpha virt. eigenvalues -- 6.38857 6.44762 6.51990 6.70595 6.80456 Alpha virt. eigenvalues -- 8.04309 17.30356 17.49125 17.53903 23.55821 Alpha virt. eigenvalues -- 23.58854 23.75383 23.76469 23.85055 23.85723 Alpha virt. eigenvalues -- 23.88154 23.90251 23.92280 23.93474 23.93722 Alpha virt. eigenvalues -- 23.94643 23.99513 24.00708 24.01150 24.04884 Alpha virt. eigenvalues -- 24.08063 24.08417 24.09320 24.15847 24.17035 Alpha virt. eigenvalues -- 24.45079 35.48411 35.53808 35.64352 35.68240 Alpha virt. eigenvalues -- 35.88129 50.01686 66.80038 66.83372 189.22567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.187402 0.000494 0.000006 -0.034071 -0.023467 0.010020 2 F 0.000494 8.994663 0.000135 -0.001252 -0.004239 0.000214 3 F 0.000006 0.000135 9.152830 0.000537 0.000455 0.000076 4 O -0.034071 -0.001252 0.000537 7.887622 -0.001225 0.012934 5 N -0.023467 -0.004239 0.000455 -0.001225 7.306625 0.096684 6 N 0.010020 0.000214 0.000076 0.012934 0.096684 7.032646 7 N -0.001045 -0.000272 0.000334 -0.002841 0.040119 -0.028872 8 N -0.074262 -0.000344 -0.000024 0.070637 -0.001625 -0.012111 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004406 -0.002250 0.000507 -0.001591 -0.083594 0.211480 11 C 0.013950 0.007289 -0.006040 -0.001319 -0.084778 -0.130358 12 C 0.074927 -0.115092 -0.002641 -0.106903 -0.597958 -0.639656 13 C 0.098329 -0.038728 -0.016148 0.401644 -0.099381 0.207545 14 C -0.105014 -0.035689 0.002035 0.254396 0.026935 -0.068454 15 C -0.196423 0.006290 -0.002638 -0.012513 -0.012611 -0.009138 16 C -2.317023 -0.032207 0.000398 -0.074316 -0.076823 -0.026723 17 C -4.153777 -0.000430 -0.000003 -0.012847 0.030543 -0.017470 18 C 3.822691 -0.000145 0.000031 0.004130 0.033145 0.055437 19 C -0.022694 -0.000000 -0.000000 -0.000051 0.000096 -0.000154 20 C 0.278235 -0.000066 -0.000001 0.003449 0.009493 0.000730 21 C -0.402165 -0.000022 0.000000 -0.008242 0.004204 0.002525 22 C -0.150343 -0.000001 -0.000000 -0.000686 0.000697 0.000467 23 C -0.030343 -0.000001 -0.000000 -0.003493 -0.000816 -0.000592 24 C -0.017429 0.000001 0.000001 0.008768 0.001165 -0.004315 25 C 0.613535 0.000025 -0.000006 -0.006108 -0.020556 0.003609 26 C -0.041555 -0.198170 -0.078509 -0.723642 -0.049064 0.261988 27 C 0.042461 0.073756 -0.215232 0.183715 0.364946 0.111413 28 C -0.004626 -0.007521 0.616792 0.164442 0.093569 -0.025893 29 C 0.004822 0.055116 -0.258196 0.018167 0.041858 0.044800 30 C -0.021007 -0.069640 0.041717 -0.001693 -0.022334 -0.092528 31 C 0.068675 0.541567 -0.005682 -0.146903 -0.036665 0.112695 32 H 0.000190 -0.000040 -0.000017 0.000097 0.009299 -0.068240 33 H 0.003148 -0.004972 -0.000721 -0.000035 -0.088211 -0.015998 34 H 0.033238 -0.001832 0.001073 0.109987 -0.027080 0.051433 35 H -0.029228 -0.010573 0.000139 0.030371 0.000700 -0.007166 36 H -0.186975 0.000008 0.000000 -0.000396 -0.000344 0.000162 37 H 0.042803 -0.000002 0.000000 -0.000131 -0.000059 0.000047 38 H -0.001660 0.000000 0.000000 0.000029 0.000015 0.000007 39 H -0.000040 -0.000000 -0.000000 0.000078 0.000144 0.000176 40 H 0.001441 0.000055 0.000006 0.004639 -0.000662 -0.004147 41 H -0.000557 0.000847 -0.027260 0.009416 0.002722 -0.010833 42 H -0.000030 0.001308 -0.023750 -0.000121 0.000206 0.000376 43 H 0.000186 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-0.001001 0.032190 0.000667 0.006244 28 C 0.103912 -0.018486 0.024736 0.004205 0.009468 -0.032219 29 C -0.213117 0.034120 -0.015714 0.004177 -0.001326 0.002792 30 C 0.805311 -0.077573 0.021271 -0.011927 -0.003553 0.047788 31 C -0.490652 0.270118 -0.112056 -0.023357 -0.029553 0.060078 32 H 0.000008 -0.000114 -0.000651 -0.000073 0.000022 0.000013 33 H 0.000467 -0.020074 0.003936 0.000286 -0.000356 -0.001328 34 H -0.001097 0.004113 -0.001221 0.025664 -0.014559 -0.008051 35 H -0.001512 -0.036619 0.031939 0.017882 -0.044975 -0.006190 36 H -0.000001 0.000611 0.001514 0.000204 0.000015 0.000404 37 H -0.000000 0.000035 -0.001477 0.000129 -0.000216 -0.000041 38 H 0.000000 -0.000016 0.000095 -0.000038 0.000024 0.000002 39 H -0.000000 -0.000010 0.000019 0.000412 -0.000117 -0.000011 40 H 0.000014 -0.000401 -0.003496 -0.008441 0.004159 0.000611 41 H 0.003897 0.002585 -0.002366 -0.006767 0.001647 0.003137 42 H -0.020319 0.000198 -0.000214 -0.000062 0.000177 -0.000632 43 H 0.495157 -0.001579 0.000530 -0.000123 0.000272 -0.000368 44 H -0.001579 0.564201 -0.072130 -0.002295 0.003963 0.000790 45 H 0.000530 -0.072130 0.587889 0.002383 -0.004703 0.000284 46 H -0.000123 -0.002295 0.002383 0.499766 -0.034497 -0.027789 47 H 0.000272 0.003963 -0.004703 -0.034497 0.556500 -0.023804 48 H -0.000368 0.000790 0.000284 -0.027789 -0.023804 0.541908 Mulliken charges: 1 1 S -0.336813 2 F -0.120773 3 F -0.181149 4 O -0.038592 5 N 0.214691 6 N -0.053551 7 N -0.199925 8 N 0.432234 9 N -0.242279 10 C -0.036023 11 C -0.150736 12 C -1.232793 13 C 0.378381 14 C -0.068889 15 C -0.800539 16 C 0.311127 17 C 0.026945 18 C -0.564844 19 C -1.827359 20 C 0.926021 21 C -0.394927 22 C -0.679419 23 C 2.215432 24 C -0.759234 25 C -0.023307 26 C 0.956711 27 C -0.078053 28 C -0.543220 29 C 0.129893 30 C -0.257645 31 C -0.938894 32 H 0.203069 33 H 0.229368 34 H 0.383561 35 H 0.263832 36 H 0.333954 37 H 0.133429 38 H 0.230272 39 H 0.242153 40 H 0.117993 41 H 0.232669 42 H 0.243563 43 H 0.246235 44 H 0.230056 45 H 0.310036 46 H 0.207749 47 H 0.170616 48 H 0.158975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.336813 2 F -0.120773 3 F -0.181149 4 O 0.344970 5 N 0.214691 6 N -0.053551 7 N -0.199925 8 N 0.432234 9 N -0.242279 10 C 0.167046 11 C 0.078631 12 C -0.692702 13 C 0.378381 14 C 0.194943 15 C -0.263199 16 C 0.311127 17 C 0.360900 18 C -0.564844 19 C -1.827359 20 C 0.926021 21 C -0.261498 22 C -0.449147 23 C 2.215432 24 C -0.517081 25 C 0.094686 26 C 0.956711 27 C 0.154616 28 C -0.543220 29 C 0.373456 30 C -0.011409 31 C -0.938894 Electronic spatial extent (au): = 100272.4662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9290 Y= 0.9006 Z= -3.0895 Tot= 12.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.5600 YY= -200.6296 ZZ= -237.2746 XY= -96.1180 XZ= -88.3631 YZ= -2.5995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2614 YY= 14.1918 ZZ= -22.4532 XY= -96.1180 XZ= -88.3631 YZ= -2.5995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.1277 YYY= -5272.7855 ZZZ= -3986.7220 XYY= -998.3798 XXY= -1718.1719 XXZ= -1234.3107 XZZ= -997.0940 YZZ= -1542.6400 YYZ= -1197.8548 XYZ= -535.5452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.6263 YYYY= -97493.4087 ZZZZ= -60351.6070 XXXY= -2235.0234 XXXZ= -2842.0386 YYYX= -11746.9734 YYYZ= -27605.2420 ZZZX= -12434.4987 ZZZY= -23875.2661 XXYY= -16567.0783 XXZZ= -11109.1062 YYZZ= -21792.5883 XXYZ= -8493.9998 YYXZ= -4762.7024 ZZXY= -5218.3268 N-N= 3.100829061689D+03 E-N=-1.040942669351D+04 KE= 1.789681747087D+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=n-octanol)\\gaussian input\\0,1\S,-2.9359997061,8.074426 1966,6.7618195162\F,-1.9943675173,10.8037165992,2.7273876498\F,2.42300 08818,9.2772472859,-0.0579434063\O,1.1117566098,8.4530273559,4.4897382 763\N,1.1098585742,11.2968428901,5.0557523895\N,2.1205250535,11.110966 0005,5.9473322325\N,2.6289295161,12.7901031822,4.5226814271\N,-0.48178 88918,7.375275762,6.5206364492\N,3.7253098163,4.0349074942,11.95850071 \C,3.0037761033,12.0250724085,5.585305535\C,1.4352498043,12.304067653, 4.2195999191\C,-0.0954775911,10.4807439293,5.0990886791\C,-0.038765576 2,9.219654639,4.1787597835\C,-1.3421340839,8.3642794246,4.4058166314\C ,-1.4017988934,7.1311903241,3.4811801035\C,-1.4526357098,7.9237906256, 5.8467176764\C,-2.1530016097,7.3442393326,8.1138526022\C,-0.8497794396 ,7.0421158576,7.8130730928\C,2.955321275,4.5441089432,11.2614717306\C, 0.1299512985,6.4061177245,8.7111801067\C,-0.1199911385,6.2780282608,10 .0879085868\C,0.7995351124,5.6681599714,10.9261774922\C,2.0036300606,5 .1723703526,10.401100643\C,2.2682282928,5.298665047,9.0296320694\C,1.3 394739341,5.9094943532,8.1994854815\C,0.0867394125,9.6385169758,2.7095 4591\C,1.2085273186,9.2658397222,1.9617262119\C,1.31733414,9.657432264 8,0.6385293417\C,0.354883884,10.415634591,-0.0053777521\C,-0.767739590 6,10.7951326624,0.7255034482\C,-0.8756758855,10.4047613977,2.049403931 \H,3.9415380456,12.1477139514,6.1058454245\H,0.7866990131,12.649283123 3,3.4299058925\H,0.9322192617,7.9857396197,5.3274850065\H,-2.198791826 8,9.0024676333,4.1852305941\H,-2.6960042619,7.1715489852,9.0289597447\ H,-1.0352210822,6.6667787003,10.5160513806\H,0.5943587034,5.5788254257 ,11.9854529153\H,3.1956553595,4.9176539046,8.6207725709\H,1.546634305, 5.9989463466,7.1417799174\H,1.9857052788,8.671743098,2.4199845999\H,0. 4772109752,10.7006445865,-1.0421193826\H,-1.5557149353,11.3877397089,0 .2786741603\H,-0.9449058601,11.108345997,4.8329637325\H,-0.2135458708, 10.1657489995,6.1342284656\H,-0.5415338518,6.4804629071,3.644178605\H, -2.309947607,6.5594796213,3.6819053531\H,-1.4165901008,7.4339581642,2. 4330755515\\Version=ES64L-G16RevA.03\HF=-1795.8248264\RMSD=6.224e-09\R MSF=6.322e-06\Dipole=-4.6932456,0.3543394,-1.2155191\Quadrupole=6.1421 529,10.5512525,-16.6934054,-71.4614051,-65.6957791,-1.9326666\PG=C01 [ X(C22H17F2N5O1S1)]\\@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 1 days 4 hours 26 minutes 32.1 seconds. Elapsed time: 0 days 7 hours 7 minutes 20.7 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 23:24:24 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-106576.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9359997061,8.0744261966,6.7618195162 F,0,-1.9943675173,10.8037165992,2.7273876498 F,0,2.4230008818,9.2772472859,-0.0579434063 O,0,1.1117566098,8.4530273559,4.4897382763 N,0,1.1098585742,11.2968428901,5.0557523895 N,0,2.1205250535,11.1109660005,5.9473322325 N,0,2.6289295161,12.7901031822,4.5226814271 N,0,-0.4817888918,7.375275762,6.5206364492 N,0,3.7253098163,4.0349074942,11.95850071 C,0,3.0037761033,12.0250724085,5.585305535 C,0,1.4352498043,12.304067653,4.2195999191 C,0,-0.0954775911,10.4807439293,5.0990886791 C,0,-0.0387655762,9.219654639,4.1787597835 C,0,-1.3421340839,8.3642794246,4.4058166314 C,0,-1.4017988934,7.1311903241,3.4811801035 C,0,-1.4526357098,7.9237906256,5.8467176764 C,0,-2.1530016097,7.3442393326,8.1138526022 C,0,-0.8497794396,7.0421158576,7.8130730928 C,0,2.955321275,4.5441089432,11.2614717306 C,0,0.1299512985,6.4061177245,8.7111801067 C,0,-0.1199911385,6.2780282608,10.0879085868 C,0,0.7995351124,5.6681599714,10.9261774922 C,0,2.0036300606,5.1723703526,10.401100643 C,0,2.2682282928,5.298665047,9.0296320694 C,0,1.3394739341,5.9094943532,8.1994854815 C,0,0.0867394125,9.6385169758,2.70954591 C,0,1.2085273186,9.2658397222,1.9617262119 C,0,1.31733414,9.6574322648,0.6385293417 C,0,0.354883884,10.415634591,-0.0053777521 C,0,-0.7677395906,10.7951326624,0.7255034482 C,0,-0.8756758855,10.4047613977,2.049403931 H,0,3.9415380456,12.1477139514,6.1058454245 H,0,0.7866990131,12.6492831233,3.4299058925 H,0,0.9322192617,7.9857396197,5.3274850065 H,0,-2.1987918268,9.0024676333,4.1852305941 H,0,-2.6960042619,7.1715489852,9.0289597447 H,0,-1.0352210822,6.6667787003,10.5160513806 H,0,0.5943587034,5.5788254257,11.9854529153 H,0,3.1956553595,4.9176539046,8.6207725709 H,0,1.546634305,5.9989463466,7.1417799174 H,0,1.9857052788,8.671743098,2.4199845999 H,0,0.4772109752,10.7006445865,-1.0421193826 H,0,-1.5557149353,11.3877397089,0.2786741603 H,0,-0.9449058601,11.108345997,4.8329637325 H,0,-0.2135458708,10.1657489995,6.1342284656 H,0,-0.5415338518,6.4804629071,3.644178605 H,0,-2.309947607,6.5594796213,3.6819053531 H,0,-1.4165901008,7.4339581642,2.4330755515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7494 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7246 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3676 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3609 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4171 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9759 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3605 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3489 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4563 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) 1.324 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3029 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3845 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1567 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5622 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) 1.5754 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) 1.0908 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) 1.4734 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4285 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4051 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4041 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3857 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0826 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4041 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0827 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4025 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3874 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0815 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3988 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3842 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0803 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3841 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0821 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3845 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3502 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.3408 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.211 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.2517 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5358 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.8529 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7405 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7123 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.7263 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.8041 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4683 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4688 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2145 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3137 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8786 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.3802 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2762 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4582 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3046 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3333 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6881 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.263 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9588 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8655 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.3059 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7462 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.313 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8715 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6334 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6229 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4291 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8195 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.904 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.9142 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7659 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4291 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.648 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.0992 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4221 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.3988 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.164 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6608 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.3071 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 129.025 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8519 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7454 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3974 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2187 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2212 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5598 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9851 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3401 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.6711 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8849 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.1614 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9526 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0922 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1912 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7165 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8995 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9444 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.156 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9531 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4832 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.5625 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3498 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1425 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5055 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9162 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7826 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3012 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.2968 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6775 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 123.0256 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7599 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.7546 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4854 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2084 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.2971 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4945 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3134 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.1023 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5843 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.971 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0393 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0603 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.5802 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3481 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.7704 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 75.4177 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -44.4618 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -164.9489 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.222 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.8131 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.2087 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.1994 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.7554 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3473 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -92.8452 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 143.7958 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 27.5448 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 87.6555 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -35.7036 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -151.9546 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1711 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7633 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0516 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6361 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0967 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.2887 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2461 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8589 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5289 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7471 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.6053 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.3346 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.9578 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.8271 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.4436 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.2641 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.0691 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.6603 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.3679 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.4785 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.5449 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.2457 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.1463 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.8303 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 57.8705 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.7069 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.7303 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.5689 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9265 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.6426 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3085 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.1225 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.1047 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.4644 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.2048 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.0921 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5183 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.5178 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.3694 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7591 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 178.0142 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.0986 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2911 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1173 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.3903 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3187 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.1737 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.53 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.9776 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.5626 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7192 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.4578 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.6988 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 168.1676 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -12.0186 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -12.7208 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 167.093 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.4088 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.2928 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.408 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.8904 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4995 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.096 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3193 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9148 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.234 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8467 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.0758 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5368 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9347 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0355 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3212 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.578 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9782 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0993 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1227 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9984 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0581 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6533 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8205 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2254 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5179 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.5834 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0503 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.949 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.3858 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.5846 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.837 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1333 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9591 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0494 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.1427 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.8488 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9381 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0471 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0705 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9443 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0096 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.96 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9756 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0549 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8565 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1145 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1735 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8556 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 -2.936000 8.074426 6.761820 2 9 0 -1.994368 10.803717 2.727388 3 9 0 2.423001 9.277247 -0.057943 4 8 0 1.111757 8.453027 4.489738 5 7 0 1.109859 11.296843 5.055752 6 7 0 2.120525 11.110966 5.947332 7 7 0 2.628930 12.790103 4.522681 8 7 0 -0.481789 7.375276 6.520636 9 7 0 3.725310 4.034907 11.958501 10 6 0 3.003776 12.025072 5.585306 11 6 0 1.435250 12.304068 4.219600 12 6 0 -0.095478 10.480744 5.099089 13 6 0 -0.038766 9.219655 4.178760 14 6 0 -1.342134 8.364279 4.405817 15 6 0 -1.401799 7.131190 3.481180 16 6 0 -1.452636 7.923791 5.846718 17 6 0 -2.153002 7.344239 8.113853 18 6 0 -0.849779 7.042116 7.813073 19 6 0 2.955321 4.544109 11.261472 20 6 0 0.129951 6.406118 8.711180 21 6 0 -0.119991 6.278028 10.087909 22 6 0 0.799535 5.668160 10.926177 23 6 0 2.003630 5.172370 10.401101 24 6 0 2.268228 5.298665 9.029632 25 6 0 1.339474 5.909494 8.199485 26 6 0 0.086739 9.638517 2.709546 27 6 0 1.208527 9.265840 1.961726 28 6 0 1.317334 9.657432 0.638529 29 6 0 0.354884 10.415635 -0.005378 30 6 0 -0.767740 10.795133 0.725503 31 6 0 -0.875676 10.404761 2.049404 32 1 0 3.941538 12.147714 6.105845 33 1 0 0.786699 12.649283 3.429906 34 1 0 0.932219 7.985740 5.327485 35 1 0 -2.198792 9.002468 4.185231 36 1 0 -2.696004 7.171549 9.028960 37 1 0 -1.035221 6.666779 10.516051 38 1 0 0.594359 5.578825 11.985453 39 1 0 3.195655 4.917654 8.620773 40 1 0 1.546634 5.998946 7.141780 41 1 0 1.985705 8.671743 2.419985 42 1 0 0.477211 10.700645 -1.042119 43 1 0 -1.555715 11.387740 0.278674 44 1 0 -0.944906 11.108346 4.832964 45 1 0 -0.213546 10.165749 6.134228 46 1 0 -0.541534 6.480463 3.644179 47 1 0 -2.309948 6.559480 3.681905 48 1 0 -1.416590 7.433958 2.433076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961082 0.000000 3 F 8.756417 5.440710 0.000000 4 O 4.657255 4.275468 4.804176 0.000000 5 N 5.446430 3.911608 5.652698 2.899597 0.000000 6 N 5.954192 5.234003 6.286283 3.194813 1.360482 7 N 7.630189 5.342629 5.776217 4.594902 2.195807 8 N 2.563227 5.332057 7.438616 2.797407 4.478606 9 N 9.364628 12.796286 13.174713 9.062718 10.354913 10 C 7.229988 5.885647 6.303499 4.188020 2.097062 11 C 6.592463 4.029892 5.332417 3.874033 1.348900 12 C 4.077206 3.055333 5.863968 2.437285 1.456273 13 C 4.046939 2.905187 4.900333 1.417084 2.530447 14 C 2.859226 3.032060 5.910576 2.456929 3.877449 15 C 3.742467 3.795628 5.635605 3.013703 5.112765 16 C 1.749420 4.279914 7.191483 2.949168 4.309232 17 C 1.724602 6.403683 9.563188 5.002226 5.968359 18 C 2.554039 6.428368 8.812480 4.108874 5.435596 19 C 8.210827 11.683865 12.280681 8.033352 9.355004 20 C 3.997914 7.723819 9.507838 4.793157 6.183976 21 C 4.713790 8.841516 10.881196 6.130851 7.212741 22 C 6.089845 10.069756 11.675276 7.020023 8.138812 23 C 6.787211 10.323852 11.243553 6.819263 8.178065 24 C 6.319162 9.391145 9.921547 5.647837 7.287776 25 C 5.003348 8.062987 8.983369 4.503736 6.241739 26 C 5.291904 2.385166 3.639729 2.371736 3.049836 27 C 6.452710 3.634534 2.356723 2.657230 3.702392 28 C 7.621774 4.079787 1.360924 4.040379 4.716203 29 C 7.880744 3.624582 2.361312 4.962938 5.192452 30 C 6.967116 2.347814 3.619197 4.815332 4.746382 31 C 5.646438 1.367588 4.073508 3.703294 3.711642 32 H 8.020131 6.960983 6.966909 4.926477 3.137688 33 H 6.774175 3.410862 5.119883 4.340215 2.139370 34 H 4.126536 4.823527 5.735265 0.975916 3.326980 35 H 2.836115 2.326283 6.280207 3.369620 4.119361 36 H 2.452083 7.307171 10.640018 6.061828 6.876701 37 H 4.437194 8.871161 11.427301 6.642036 7.473535 38 H 6.780693 10.941333 12.730501 8.044531 8.999012 39 H 7.142696 9.813973 9.742852 5.822967 7.599603 40 H 4.954391 7.423703 7.959352 3.639362 5.710516 41 H 6.590258 4.525570 2.588048 2.257322 3.821718 42 H 8.913388 4.508715 2.603989 6.004655 6.159524 43 H 7.410426 2.555327 4.516378 5.784549 5.471199 44 H 4.109697 2.372260 6.214233 3.376149 2.075385 45 H 3.489879 3.896780 6.788505 2.719226 2.047897 46 H 4.241918 4.652070 5.506013 2.709124 5.283669 47 H 3.488965 4.361679 6.616157 3.993266 6.002095 48 H 4.632152 3.431577 4.934101 3.414806 5.308790 6 7 8 9 10 6 N 0.000000 7 N 2.260001 0.000000 8 N 4.588692 6.556581 0.000000 9 N 9.422318 11.538930 7.643828 0.000000 10 C 1.321660 1.361966 5.885968 10.246022 0.000000 11 C 2.208654 1.323994 5.767391 11.554825 2.098396 12 C 2.455069 3.617704 3.437145 10.158679 3.496674 13 C 3.371564 4.470233 3.013700 10.078404 4.371018 14 C 4.680872 5.947346 2.488129 10.073008 5.803407 15 C 5.858949 7.025297 3.185010 10.379748 6.912779 16 C 4.789122 6.487931 1.302912 8.904405 6.062050 17 C 6.094676 8.088313 2.309167 7.764505 7.409191 18 C 5.372080 7.481140 1.384487 6.867264 6.681519 19 C 8.488850 10.654307 6.504210 1.156727 9.390741 20 C 5.808342 8.033908 2.472241 5.393916 7.042912 21 C 6.746968 8.996413 3.749704 4.828773 7.941025 22 C 7.493868 9.750565 4.895388 3.506189 8.590339 23 C 7.424058 9.642441 5.107651 2.585246 8.435147 24 C 6.580671 8.750106 4.262624 3.506913 7.592692 25 C 5.721673 7.907235 2.878202 4.830785 6.855956 26 C 4.097274 4.436517 4.468769 11.409768 4.740753 27 C 4.485676 4.582190 5.216806 11.559946 4.895570 28 C 5.562487 5.159510 6.560813 12.866736 5.737630 29 C 6.247858 5.595776 7.247942 13.971680 6.392391 30 C 5.975728 5.471364 6.735039 13.858873 6.273337 31 C 4.966869 4.908077 5.415242 12.646514 5.493465 32 H 2.101443 2.154533 6.520279 10.005896 1.079537 33 H 3.237738 2.146579 6.243143 12.473164 3.154492 34 H 3.400488 5.158337 1.948254 8.208581 4.546870 35 H 5.119303 6.145482 3.324150 10.963365 6.177626 36 H 6.943658 8.957099 3.352005 7.723600 8.240324 37 H 7.112154 9.318883 4.095314 5.627616 8.326888 38 H 8.330226 10.575205 5.852311 3.491026 9.397940 39 H 6.830835 8.893311 4.896333 3.492879 7.730865 40 H 5.280985 7.358726 2.528755 5.639581 6.392188 41 H 4.290707 4.668614 4.958296 10.747547 4.722345 42 H 7.191751 6.321609 8.317033 14.966573 7.215289 43 H 6.762028 6.122865 7.497685 14.777405 7.025346 44 H 3.261701 3.961929 4.122927 11.073289 4.122923 45 H 2.525124 4.190941 2.829842 9.328663 3.756270 46 H 5.816583 7.115839 3.013017 9.659951 6.861479 47 H 6.743684 7.995004 3.473627 10.549873 7.856927 48 H 6.195286 7.030005 4.193501 11.345766 7.110170 11 12 13 14 15 11 C 0.000000 12 C 2.537939 0.000000 13 C 3.418771 1.562232 0.000000 14 C 4.823947 2.552293 1.575434 0.000000 15 C 5.945819 3.942539 2.589626 1.542408 0.000000 16 C 5.493107 2.989789 2.541727 1.510774 2.495309 17 C 7.255388 4.812470 4.844805 3.930333 4.698016 18 C 6.769235 4.445092 4.313659 3.687808 4.367832 19 C 10.588462 9.084381 8.999450 8.947728 9.284957 20 C 7.527543 5.449826 5.337349 4.953543 5.497717 21 C 8.553886 6.523170 6.601349 6.175131 6.783788 22 C 9.456087 7.610320 7.670952 7.373663 7.900273 23 C 9.454899 7.790790 7.698663 7.571384 7.957338 24 C 8.538497 6.920276 6.650364 6.619092 6.900186 25 C 7.532545 5.706827 5.387294 5.254419 5.591916 26 C 3.347223 2.540170 1.532901 2.557869 3.016265 27 C 3.792127 3.608249 2.544231 3.645856 3.698550 28 C 4.454509 4.750839 3.816266 4.789308 4.675066 29 C 4.752242 5.124709 4.369478 5.152336 5.101921 30 C 4.397585 4.436105 3.865037 4.447885 4.628203 31 C 3.695604 3.148819 2.576636 3.151798 3.611517 32 H 3.140677 4.482170 5.303773 6.717266 7.784962 33 H 1.078614 2.875234 3.606179 4.883195 5.936455 34 H 4.486469 2.708020 1.945489 2.483032 3.096246 35 H 4.909990 2.728437 2.170927 1.090782 2.152339 36 H 8.157202 5.758246 5.897465 4.962764 5.696881 37 H 8.804973 6.691258 6.904445 6.349069 7.059708 38 H 10.307495 8.480961 8.637184 8.304194 8.872268 39 H 8.776586 7.360828 6.978550 7.087779 7.242357 40 H 6.950259 5.191881 4.654669 4.628745 4.834793 41 H 4.090892 3.844659 2.737148 3.887490 3.869706 42 H 5.583412 6.171772 5.451343 6.200696 6.060686 43 H 5.031543 5.117747 4.713003 5.120570 5.328972 44 H 2.733332 1.089144 2.194591 2.805378 4.225380 45 H 3.310096 1.088428 2.179335 2.739783 4.202280 46 H 6.176824 4.279951 2.835793 2.183991 1.090904 47 H 6.878656 4.721080 3.532940 2.172099 1.091732 48 H 5.919681 4.258623 2.852109 2.182372 1.091059 16 17 18 19 20 16 C 0.000000 17 C 2.442600 0.000000 18 C 2.237709 1.371180 0.000000 19 C 7.757055 6.621420 5.710541 0.000000 20 C 3.607362 2.539438 1.473419 4.237190 0.000000 21 C 4.740483 3.027678 2.508246 3.720386 1.405083 22 C 5.996754 4.408615 3.781456 2.454247 2.428814 23 C 6.344958 5.217864 4.282030 1.428519 2.808672 24 C 5.555813 4.956844 3.773806 2.454090 2.429010 25 C 4.169986 3.776667 2.494990 3.721693 1.404070 26 C 3.892532 6.283843 5.802099 10.359401 6.816882 27 C 4.896534 7.269187 6.589373 10.575032 7.409215 28 C 6.148453 8.560055 7.937905 11.902772 8.783428 29 C 6.612370 9.035755 8.600001 12.968384 9.597145 30 C 5.911051 8.271355 8.020319 12.804027 9.156437 31 C 4.572493 6.912011 6.672926 11.570911 7.834520 32 H 6.856077 8.015540 7.206836 9.239476 7.367624 33 H 5.760719 7.663203 7.302776 11.477378 8.203675 34 H 2.441510 4.206418 3.200640 7.151920 3.819454 35 H 2.116798 4.264492 4.338670 9.824206 5.713869 36 H 3.498356 1.078005 2.214425 6.620048 2.944978 37 H 4.853554 2.734766 2.735207 4.581027 2.164054 38 H 6.882813 5.064974 4.651398 2.677486 3.408951 39 H 6.191837 5.895203 4.640179 2.677795 3.409141 40 H 3.791811 4.054879 2.698451 4.590513 2.153090 41 H 4.911631 7.163190 6.307223 9.805581 6.939454 42 H 7.674067 10.100262 9.672651 13.979353 10.662570 43 H 6.558405 8.837232 8.726394 13.704254 9.938067 44 H 3.380367 5.137336 5.042254 9.981317 6.189251 45 H 2.577670 3.954911 3.602832 8.242159 4.570941 46 H 2.786482 4.829174 4.217837 8.602361 5.111842 47 H 2.698655 4.503625 4.408126 9.446407 5.591979 48 H 3.448795 5.729012 5.423946 10.266714 6.546972 21 22 23 24 25 21 C 0.000000 22 C 1.385699 0.000000 23 C 2.414609 1.404050 0.000000 24 C 2.789748 2.427029 1.402458 0.000000 25 C 2.414953 2.790094 2.414863 1.387386 0.000000 26 C 8.110232 9.153406 9.098404 7.970991 6.753843 27 C 8.759385 9.668090 9.413380 8.174150 7.084620 28 C 10.137901 11.046181 10.765435 9.503350 8.438933 29 C 10.918778 11.926237 11.768814 10.558204 9.412465 30 C 10.415298 11.523713 11.528796 10.410899 9.174433 31 C 9.067444 10.199943 10.267383 9.202170 7.933336 32 H 8.173497 8.665587 8.417846 7.632691 7.075977 33 H 9.259804 10.243551 10.294790 9.358603 8.275216 34 H 5.165758 6.060869 5.899538 4.765625 3.567217 35 H 6.825364 8.096168 8.424193 7.559143 6.180619 36 H 2.924995 4.251871 5.288294 5.305780 4.308816 37 H 1.082626 2.128796 3.388375 3.872203 3.402813 38 H 2.144727 1.082655 2.159033 3.408402 3.872737 39 H 3.872547 3.408745 2.157631 1.082800 2.146308 40 H 3.396351 3.871594 3.393412 2.138943 1.081507 41 H 8.304269 9.098562 8.714594 7.425962 6.438188 42 H 11.991401 12.987299 12.799963 11.568462 10.445376 43 H 11.153095 12.313818 12.400132 11.326016 10.056468 44 H 7.185186 8.352602 8.656432 7.854212 6.601509 45 H 5.545693 6.649618 6.932236 6.183128 4.979243 46 H 6.460676 7.448880 7.337913 6.188256 4.961352 47 H 6.775840 7.933651 8.104234 7.151750 5.843739 48 H 7.849447 8.953325 8.961144 7.851874 6.570492 26 27 28 29 30 26 C 0.000000 27 C 1.398760 0.000000 28 C 2.409114 1.384209 0.000000 29 C 2.836657 2.433153 1.384123 0.000000 30 C 2.450371 2.787941 2.376859 1.392297 0.000000 31 C 1.396124 2.376706 2.712630 2.395104 1.384468 32 H 5.717551 5.740058 6.555875 7.294603 7.277008 33 H 3.173890 3.712301 4.126079 4.120294 3.628766 34 H 3.209379 3.611556 4.992912 5.888729 5.653387 35 H 2.793896 4.077151 5.036984 5.106809 4.151057 36 H 7.332434 8.341295 9.627348 10.072302 9.262610 37 H 8.428022 9.217701 10.585082 11.255522 10.628720 38 H 10.138107 10.697961 12.079338 12.931825 12.484055 39 H 8.178906 8.197457 9.471526 10.616414 10.610774 40 H 5.917978 6.133503 7.465210 8.485827 8.338365 41 H 2.150481 1.080258 2.142869 3.403398 3.868011 42 H 3.918619 3.408310 2.149111 1.082140 2.164098 43 H 3.415637 3.869904 3.373110 2.162420 1.082472 44 H 2.780934 4.034366 4.981582 5.057554 4.123193 45 H 3.478016 4.499100 5.727538 6.170925 5.473350 46 H 3.352845 3.694819 4.752100 5.441360 5.214040 47 H 4.021202 4.760574 5.658323 5.963834 5.390684 48 H 2.682632 3.235615 3.954564 4.239643 3.825481 31 32 33 34 35 31 C 0.000000 32 H 6.534382 0.000000 33 H 3.115631 4.167161 0.000000 34 H 4.457125 5.194601 5.036926 0.000000 35 H 2.877294 7.161354 4.773147 3.484496 0.000000 36 H 7.904521 8.795668 8.572292 5.246697 5.202038 37 H 9.256462 8.617349 9.451096 5.703657 6.847527 38 H 11.143416 9.429936 11.100710 7.087730 8.964736 39 H 9.479819 7.691227 9.619057 5.038059 8.090723 40 H 7.156192 6.679526 7.653920 2.759804 5.638310 41 H 3.365737 5.430767 4.275322 3.167648 4.553624 42 H 3.387531 8.073969 4.887943 6.938991 6.113099 43 H 2.136395 8.046942 4.124155 6.576771 4.622148 44 H 2.871938 5.155371 2.709523 3.676795 2.535057 45 H 4.145037 4.603663 3.805495 2.591535 3.015463 46 H 4.249126 7.633837 6.313831 2.696540 3.065901 47 H 4.416830 8.728397 6.836551 3.905611 2.496774 48 H 3.043922 8.026099 5.748719 3.768153 2.478328 36 37 38 39 40 36 H 0.000000 37 H 2.285702 0.000000 38 H 4.701501 2.449145 0.000000 39 H 6.321259 4.954981 4.304064 0.000000 40 H 4.789199 4.300894 4.954240 2.464931 0.000000 41 H 8.236962 8.870861 10.148900 7.348941 5.443526 42 H 11.133303 12.334944 13.998728 11.584662 9.498728 43 H 9.779776 11.285490 13.244432 11.577052 9.260987 44 H 6.014241 7.213402 9.170771 8.355622 6.135501 45 H 4.848433 5.667302 7.478596 6.734097 4.634182 46 H 5.840823 6.892102 8.466408 6.416809 4.101892 47 H 5.395800 6.952841 8.851304 7.576257 5.211349 48 H 6.723946 8.128253 9.936465 8.117400 5.745594 41 42 43 44 45 41 H 0.000000 42 H 4.286976 0.000000 43 H 4.950102 2.519798 0.000000 44 H 4.510874 6.058485 4.603553 0.000000 45 H 4.567753 7.229331 6.130432 1.765408 0.000000 46 H 3.561923 6.388205 6.036269 4.795125 4.459737 47 H 4.950428 6.872693 5.955077 4.886764 4.838798 48 H 3.620483 5.131735 4.504796 4.413964 4.754843 46 47 48 46 H 0.000000 47 H 1.770580 0.000000 48 H 1.772469 1.767025 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): 0.2257796 0.0705868 0.0648396 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 3100.8290616894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.28D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-106576.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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2618. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3122 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2618. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3122 762. Error on total polarization charges = 0.02053 SCF Done: E(RB3LYP) = -1795.82482637 A.U. after 2 cycles NFock= 2 Conv=0.31D-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 0.13249426D+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= 9.8629, EpsInf= 2.0435) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 4.47D+02 1.16D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.08D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.85D+00 8.87D-02. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.22D-02 8.54D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.84D-05 3.78D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.88D-08 1.82D-05. 78 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.28D-10 1.23D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.93D-13 5.69D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 7.53D-14 1.51D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 7.21D-13 7.41D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 5.50D-14 1.20D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.47D-13 2.79D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.84D-13 2.13D-08. 2 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 5.81D-14 1.08D-08. 1 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 2.16D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 963 with 147 vectors. Isotropic polarizability for W= 0.000000 422.25 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 -- -88.90567 -24.71002 -24.70215 -19.13461 -14.41357 Alpha occ. eigenvalues -- -14.34997 -14.34160 -14.32873 -14.31886 -10.27943 Alpha occ. eigenvalues -- -10.27512 -10.27421 -10.26492 -10.24901 -10.23751 Alpha occ. eigenvalues -- -10.23407 -10.23072 -10.22929 -10.22839 -10.22374 Alpha occ. eigenvalues -- -10.21915 -10.21738 -10.21663 -10.20835 -10.20780 Alpha occ. eigenvalues -- -10.20484 -10.20320 -10.20131 -10.20006 -10.19850 Alpha occ. eigenvalues -- -10.17546 -7.99182 -5.95445 -5.95074 -5.94819 Alpha occ. eigenvalues -- -1.24668 -1.23922 -1.09389 -1.05064 -0.99525 Alpha occ. eigenvalues -- -0.93078 -0.91954 -0.89478 -0.89269 -0.85928 Alpha occ. eigenvalues -- -0.83823 -0.82497 -0.81387 -0.79165 -0.77872 Alpha occ. eigenvalues -- -0.77299 -0.75570 -0.74438 -0.68902 -0.67456 Alpha occ. eigenvalues -- -0.65878 -0.64938 -0.64139 -0.63994 -0.62149 Alpha occ. eigenvalues -- -0.60958 -0.60537 -0.57600 -0.57429 -0.56030 Alpha occ. eigenvalues -- -0.55313 -0.55064 -0.53605 -0.53092 -0.51205 Alpha occ. eigenvalues -- -0.50413 -0.49551 -0.49423 -0.48573 -0.48159 Alpha occ. eigenvalues -- -0.47596 -0.47300 -0.46408 -0.45731 -0.45658 Alpha occ. eigenvalues -- -0.44957 -0.44748 -0.44537 -0.44175 -0.43798 Alpha occ. eigenvalues -- -0.43141 -0.42066 -0.41716 -0.41603 -0.40426 Alpha occ. eigenvalues -- -0.39840 -0.39227 -0.39181 -0.38508 -0.38153 Alpha occ. eigenvalues -- -0.37692 -0.37517 -0.36751 -0.36710 -0.35585 Alpha occ. eigenvalues -- -0.35205 -0.34732 -0.31601 -0.31324 -0.30446 Alpha occ. eigenvalues -- -0.30172 -0.29978 -0.29707 -0.28492 -0.28225 Alpha occ. eigenvalues -- -0.27681 -0.26267 -0.24594 Alpha virt. eigenvalues -- -0.08186 -0.05315 -0.04351 -0.03425 -0.02566 Alpha virt. eigenvalues -- -0.01837 -0.01398 -0.00932 -0.00084 0.00312 Alpha virt. eigenvalues -- 0.00676 0.00777 0.00985 0.01203 0.01352 Alpha virt. eigenvalues -- 0.02029 0.02244 0.02334 0.02554 0.02731 Alpha virt. eigenvalues -- 0.03018 0.03401 0.04018 0.04242 0.04464 Alpha virt. eigenvalues -- 0.05095 0.05202 0.05366 0.05586 0.06044 Alpha virt. eigenvalues -- 0.06182 0.06421 0.07026 0.07220 0.07322 Alpha virt. eigenvalues -- 0.07689 0.07921 0.08150 0.08330 0.08778 Alpha virt. eigenvalues -- 0.09009 0.09164 0.09755 0.09833 0.10035 Alpha virt. eigenvalues -- 0.10255 0.10387 0.10574 0.10697 0.10977 Alpha virt. eigenvalues -- 0.11232 0.11553 0.11760 0.12000 0.12164 Alpha virt. eigenvalues -- 0.12448 0.12592 0.12677 0.12771 0.12991 Alpha virt. eigenvalues -- 0.12996 0.13206 0.13376 0.13494 0.13696 Alpha virt. eigenvalues -- 0.13934 0.14118 0.14314 0.14469 0.14783 Alpha virt. eigenvalues -- 0.14911 0.15090 0.15384 0.15526 0.15799 Alpha virt. eigenvalues -- 0.15897 0.16187 0.16281 0.16501 0.16715 Alpha virt. eigenvalues -- 0.17025 0.17237 0.17369 0.17666 0.17971 Alpha virt. eigenvalues -- 0.18294 0.18490 0.18587 0.18689 0.18845 Alpha virt. eigenvalues -- 0.19053 0.19374 0.19686 0.19805 0.20200 Alpha virt. eigenvalues -- 0.20455 0.20474 0.20789 0.20955 0.21098 Alpha virt. eigenvalues -- 0.21752 0.22003 0.22121 0.22364 0.22525 Alpha virt. eigenvalues -- 0.22943 0.23169 0.23320 0.23437 0.23649 Alpha virt. eigenvalues -- 0.24228 0.24361 0.24482 0.24614 0.24835 Alpha virt. eigenvalues -- 0.24972 0.25252 0.25468 0.25682 0.25767 Alpha virt. eigenvalues -- 0.26205 0.26254 0.26313 0.26694 0.26884 Alpha virt. eigenvalues -- 0.27019 0.27057 0.27416 0.27564 0.27859 Alpha virt. eigenvalues -- 0.27990 0.28179 0.28332 0.28843 0.29181 Alpha virt. eigenvalues -- 0.29310 0.29414 0.29684 0.30055 0.30252 Alpha virt. eigenvalues -- 0.30756 0.30889 0.30961 0.31303 0.31354 Alpha virt. eigenvalues -- 0.31619 0.31879 0.32265 0.32463 0.32814 Alpha virt. eigenvalues -- 0.33182 0.33244 0.33648 0.33669 0.34361 Alpha virt. eigenvalues -- 0.34545 0.34937 0.35161 0.35374 0.35668 Alpha virt. eigenvalues -- 0.36129 0.36405 0.36617 0.36670 0.37152 Alpha virt. eigenvalues -- 0.37788 0.38078 0.38300 0.38755 0.39179 Alpha virt. eigenvalues -- 0.39429 0.40044 0.40315 0.40953 0.41215 Alpha virt. eigenvalues -- 0.41348 0.41807 0.42445 0.42731 0.42958 Alpha virt. eigenvalues -- 0.43430 0.44186 0.44577 0.44791 0.45361 Alpha virt. eigenvalues -- 0.45565 0.45984 0.46180 0.46997 0.47693 Alpha virt. eigenvalues -- 0.47999 0.49013 0.49071 0.50152 0.50389 Alpha virt. eigenvalues -- 0.51134 0.52048 0.52443 0.53274 0.53788 Alpha virt. eigenvalues -- 0.54061 0.54521 0.54823 0.55083 0.55752 Alpha virt. eigenvalues -- 0.56957 0.57122 0.57316 0.57736 0.58265 Alpha virt. eigenvalues -- 0.58550 0.58771 0.59115 0.59516 0.60116 Alpha virt. eigenvalues -- 0.60245 0.60643 0.61269 0.61568 0.62004 Alpha virt. eigenvalues -- 0.62523 0.63010 0.63163 0.63424 0.63888 Alpha virt. eigenvalues -- 0.64411 0.64587 0.65170 0.65661 0.65861 Alpha virt. eigenvalues -- 0.65990 0.66636 0.66914 0.67324 0.68152 Alpha virt. eigenvalues -- 0.68809 0.68938 0.69290 0.69987 0.70235 Alpha virt. eigenvalues -- 0.70679 0.71196 0.71767 0.72248 0.72467 Alpha virt. eigenvalues -- 0.72732 0.73378 0.74056 0.74492 0.74838 Alpha virt. eigenvalues -- 0.75449 0.76174 0.76328 0.76952 0.77076 Alpha virt. eigenvalues -- 0.77234 0.77923 0.78060 0.78519 0.79217 Alpha virt. eigenvalues -- 0.79735 0.80585 0.80826 0.81259 0.81664 Alpha virt. eigenvalues -- 0.82003 0.82807 0.83348 0.83694 0.84868 Alpha virt. eigenvalues -- 0.85037 0.85418 0.86169 0.86682 0.87423 Alpha virt. eigenvalues -- 0.88027 0.88385 0.88464 0.88661 0.89069 Alpha virt. eigenvalues -- 0.89478 0.89704 0.90433 0.90764 0.91257 Alpha virt. eigenvalues -- 0.91724 0.92010 0.92705 0.93578 0.94124 Alpha virt. eigenvalues -- 0.94334 0.95252 0.95516 0.95710 0.96066 Alpha virt. eigenvalues -- 0.96344 0.97496 0.97597 0.97780 0.98414 Alpha virt. eigenvalues -- 0.99530 0.99721 0.99783 1.00131 1.00545 Alpha virt. eigenvalues -- 1.01244 1.02036 1.02605 1.02954 1.03720 Alpha virt. eigenvalues -- 1.04178 1.04209 1.05089 1.05467 1.05830 Alpha virt. eigenvalues -- 1.06222 1.06730 1.07208 1.07428 1.08090 Alpha virt. eigenvalues -- 1.09009 1.09494 1.11035 1.11598 1.12653 Alpha virt. eigenvalues -- 1.12896 1.13535 1.13815 1.14864 1.15784 Alpha virt. eigenvalues -- 1.17281 1.17871 1.18505 1.19276 1.22040 Alpha virt. eigenvalues -- 1.23127 1.24269 1.25195 1.26600 1.27388 Alpha virt. eigenvalues -- 1.27594 1.28064 1.28742 1.29394 1.30104 Alpha virt. eigenvalues -- 1.30883 1.31575 1.32552 1.33507 1.34288 Alpha virt. eigenvalues -- 1.34451 1.36041 1.36319 1.38918 1.40314 Alpha virt. eigenvalues -- 1.41125 1.42070 1.43037 1.43838 1.44139 Alpha virt. eigenvalues -- 1.45110 1.45457 1.46407 1.47125 1.48118 Alpha virt. eigenvalues -- 1.48563 1.49486 1.50386 1.50786 1.51123 Alpha virt. eigenvalues -- 1.51196 1.51607 1.51849 1.53422 1.53623 Alpha virt. eigenvalues -- 1.54365 1.55000 1.55396 1.55730 1.56966 Alpha virt. eigenvalues -- 1.57303 1.57552 1.57920 1.59263 1.59952 Alpha virt. eigenvalues -- 1.60525 1.61332 1.61613 1.62210 1.62622 Alpha virt. eigenvalues -- 1.62987 1.63634 1.64540 1.65899 1.66653 Alpha virt. eigenvalues -- 1.67241 1.67571 1.68404 1.68684 1.69095 Alpha virt. eigenvalues -- 1.69615 1.69920 1.70278 1.71444 1.71890 Alpha virt. eigenvalues -- 1.72629 1.73144 1.73808 1.74259 1.74662 Alpha virt. eigenvalues -- 1.75663 1.76033 1.76299 1.76999 1.77285 Alpha virt. eigenvalues -- 1.78394 1.79308 1.79682 1.80855 1.81320 Alpha virt. eigenvalues -- 1.82143 1.83363 1.84831 1.86430 1.87411 Alpha virt. eigenvalues -- 1.88453 1.88662 1.90393 1.90873 1.91091 Alpha virt. eigenvalues -- 1.91497 1.91810 1.92634 1.93003 1.94556 Alpha virt. eigenvalues -- 1.94714 1.95507 1.96100 1.96491 1.96661 Alpha virt. eigenvalues -- 1.97808 1.98084 1.98416 1.99582 2.00394 Alpha virt. eigenvalues -- 2.01469 2.02332 2.04761 2.05032 2.05530 Alpha virt. eigenvalues -- 2.05716 2.07438 2.07814 2.08100 2.08812 Alpha virt. eigenvalues -- 2.09168 2.09459 2.09538 2.10586 2.11812 Alpha virt. eigenvalues -- 2.12640 2.13274 2.14043 2.14401 2.15461 Alpha virt. eigenvalues -- 2.17667 2.18176 2.20372 2.20464 2.21846 Alpha virt. eigenvalues -- 2.22362 2.25082 2.26346 2.26927 2.27736 Alpha virt. eigenvalues -- 2.28688 2.29726 2.30936 2.31521 2.33262 Alpha virt. eigenvalues -- 2.33967 2.34844 2.35432 2.36391 2.38036 Alpha virt. eigenvalues -- 2.39736 2.40895 2.41516 2.43022 2.44368 Alpha virt. eigenvalues -- 2.44917 2.45545 2.45783 2.46261 2.47091 Alpha virt. eigenvalues -- 2.50635 2.52951 2.53884 2.55945 2.56936 Alpha virt. eigenvalues -- 2.59020 2.60189 2.61053 2.61204 2.61386 Alpha virt. eigenvalues -- 2.62263 2.63231 2.63369 2.63674 2.64496 Alpha virt. eigenvalues -- 2.65542 2.66178 2.67627 2.67635 2.68730 Alpha virt. eigenvalues -- 2.69490 2.70171 2.70951 2.71330 2.72304 Alpha virt. eigenvalues -- 2.73408 2.73968 2.74918 2.75567 2.76013 Alpha virt. eigenvalues -- 2.76682 2.76967 2.77212 2.78051 2.78646 Alpha virt. eigenvalues -- 2.80344 2.80536 2.80908 2.81791 2.81954 Alpha virt. eigenvalues -- 2.82756 2.82805 2.84238 2.84842 2.85216 Alpha virt. eigenvalues -- 2.86586 2.88134 2.89076 2.90189 2.90487 Alpha virt. eigenvalues -- 2.90791 2.92123 2.92634 2.92941 2.94145 Alpha virt. eigenvalues -- 2.95079 2.96024 2.96792 2.97367 2.98724 Alpha virt. eigenvalues -- 3.00263 3.01041 3.01638 3.02429 3.05250 Alpha virt. eigenvalues -- 3.06255 3.06615 3.07637 3.08059 3.09289 Alpha virt. eigenvalues -- 3.10605 3.13167 3.13638 3.13698 3.16791 Alpha virt. eigenvalues -- 3.17781 3.19087 3.19592 3.19918 3.20716 Alpha virt. eigenvalues -- 3.23107 3.23964 3.25805 3.26960 3.30301 Alpha virt. eigenvalues -- 3.34593 3.36381 3.37555 3.40769 3.42384 Alpha virt. eigenvalues -- 3.43382 3.47198 3.49721 3.52284 3.53680 Alpha virt. eigenvalues -- 3.54244 3.55149 3.57092 3.58003 3.61187 Alpha virt. eigenvalues -- 3.65932 3.67851 3.68839 3.69904 3.74330 Alpha virt. eigenvalues -- 3.77870 3.79021 3.80005 3.80718 3.82086 Alpha virt. eigenvalues -- 3.82899 3.84324 3.85663 3.87916 3.90920 Alpha virt. eigenvalues -- 3.91879 3.94551 3.95138 3.96831 3.97288 Alpha virt. eigenvalues -- 3.97795 3.98823 4.00570 4.01170 4.03330 Alpha virt. eigenvalues -- 4.04898 4.05991 4.07534 4.08905 4.12338 Alpha virt. eigenvalues -- 4.12628 4.15202 4.16946 4.19391 4.20236 Alpha virt. eigenvalues -- 4.22952 4.25275 4.35981 4.47021 4.47913 Alpha virt. eigenvalues -- 4.59904 4.61097 4.64785 4.80621 4.82309 Alpha virt. eigenvalues -- 4.84315 4.85901 4.88219 5.07356 5.09464 Alpha virt. eigenvalues -- 5.21365 5.43735 5.52598 5.73001 6.34055 Alpha virt. eigenvalues -- 6.38857 6.44762 6.51990 6.70595 6.80456 Alpha virt. eigenvalues -- 8.04309 17.30356 17.49125 17.53903 23.55821 Alpha virt. eigenvalues -- 23.58854 23.75383 23.76469 23.85055 23.85723 Alpha virt. eigenvalues -- 23.88154 23.90251 23.92280 23.93474 23.93722 Alpha virt. eigenvalues -- 23.94643 23.99513 24.00708 24.01150 24.04884 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-0.116090 0.030743 -0.075559 14 C -0.006393 -0.185521 0.159781 0.073795 -0.077625 -0.132474 15 C 0.003695 0.033520 -0.048270 0.387075 0.505777 0.465768 16 C -0.012526 0.097585 -0.023881 -0.044004 0.039962 -0.012212 17 C 0.000067 0.036924 0.090606 -0.025520 0.046682 0.007332 18 C -0.000875 -0.109178 -0.048665 0.056130 -0.116145 0.019513 19 C 0.000000 0.000069 0.001441 -0.000493 0.000153 -0.000022 20 C -0.000040 -0.008272 0.016628 0.010061 -0.002822 0.000351 21 C -0.000022 -0.005465 0.018795 0.005851 -0.003349 0.001088 22 C -0.000001 -0.001463 0.005482 0.001446 0.000322 -0.000112 23 C 0.000001 0.000379 0.002212 0.001245 -0.000497 -0.000182 24 C 0.000023 0.001115 -0.000170 -0.009863 0.001885 -0.000188 25 C 0.000086 0.002742 -0.034844 0.006185 -0.005050 -0.002396 26 C 0.001499 0.062478 -0.141955 -0.060627 0.042055 0.035443 27 C 0.087995 -0.010250 -0.001001 0.032190 0.000667 0.006244 28 C 0.103912 -0.018486 0.024736 0.004205 0.009468 -0.032219 29 C -0.213117 0.034120 -0.015714 0.004177 -0.001326 0.002792 30 C 0.805311 -0.077573 0.021271 -0.011927 -0.003553 0.047788 31 C -0.490652 0.270118 -0.112056 -0.023357 -0.029553 0.060079 32 H 0.000008 -0.000114 -0.000651 -0.000073 0.000022 0.000013 33 H 0.000467 -0.020074 0.003936 0.000286 -0.000356 -0.001328 34 H -0.001097 0.004113 -0.001221 0.025664 -0.014559 -0.008051 35 H -0.001512 -0.036619 0.031939 0.017882 -0.044975 -0.006190 36 H -0.000001 0.000611 0.001514 0.000204 0.000015 0.000404 37 H -0.000000 0.000035 -0.001477 0.000129 -0.000216 -0.000041 38 H 0.000000 -0.000016 0.000095 -0.000038 0.000024 0.000002 39 H -0.000000 -0.000010 0.000019 0.000412 -0.000117 -0.000011 40 H 0.000014 -0.000401 -0.003496 -0.008441 0.004159 0.000611 41 H 0.003897 0.002585 -0.002366 -0.006767 0.001647 0.003137 42 H -0.020319 0.000198 -0.000214 -0.000062 0.000177 -0.000632 43 H 0.495157 -0.001579 0.000530 -0.000123 0.000272 -0.000368 44 H -0.001579 0.564201 -0.072130 -0.002295 0.003963 0.000790 45 H 0.000530 -0.072130 0.587889 0.002383 -0.004703 0.000284 46 H -0.000123 -0.002295 0.002383 0.499766 -0.034497 -0.027789 47 H 0.000272 0.003963 -0.004703 -0.034497 0.556500 -0.023804 48 H -0.000368 0.000790 0.000284 -0.027789 -0.023804 0.541908 Mulliken charges: 1 1 S -0.336813 2 F -0.120773 3 F -0.181149 4 O -0.038592 5 N 0.214691 6 N -0.053551 7 N -0.199925 8 N 0.432234 9 N -0.242279 10 C -0.036023 11 C -0.150736 12 C -1.232793 13 C 0.378381 14 C -0.068889 15 C -0.800539 16 C 0.311127 17 C 0.026945 18 C -0.564844 19 C -1.827359 20 C 0.926021 21 C -0.394927 22 C -0.679419 23 C 2.215432 24 C -0.759234 25 C -0.023307 26 C 0.956711 27 C -0.078053 28 C -0.543220 29 C 0.129893 30 C -0.257645 31 C -0.938895 32 H 0.203069 33 H 0.229368 34 H 0.383561 35 H 0.263832 36 H 0.333954 37 H 0.133429 38 H 0.230272 39 H 0.242153 40 H 0.117993 41 H 0.232669 42 H 0.243563 43 H 0.246235 44 H 0.230056 45 H 0.310036 46 H 0.207749 47 H 0.170616 48 H 0.158975 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.336813 2 F -0.120773 3 F -0.181149 4 O 0.344970 5 N 0.214691 6 N -0.053551 7 N -0.199925 8 N 0.432234 9 N -0.242279 10 C 0.167046 11 C 0.078631 12 C -0.692702 13 C 0.378381 14 C 0.194943 15 C -0.263199 16 C 0.311127 17 C 0.360899 18 C -0.564844 19 C -1.827359 20 C 0.926021 21 C -0.261498 22 C -0.449147 23 C 2.215432 24 C -0.517081 25 C 0.094686 26 C 0.956711 27 C 0.154616 28 C -0.543220 29 C 0.373456 30 C -0.011409 31 C -0.938895 APT charges: 1 1 S -0.154092 2 F -0.697606 3 F -0.730316 4 O -0.929617 5 N -0.351200 6 N -0.326867 7 N -0.650088 8 N -0.749332 9 N -0.672974 10 C 0.301992 11 C 0.399873 12 C 0.311695 13 C 0.660436 14 C 0.017536 15 C -0.002380 16 C 0.471117 17 C -0.051481 18 C 0.120266 19 C 0.579751 20 C 0.390931 21 C -0.230497 22 C 0.078210 23 C -0.173439 24 C 0.098009 25 C -0.244339 26 C -0.039223 27 C -0.155457 28 C 0.741166 29 C -0.107672 30 C -0.065601 31 C 0.596036 32 H 0.083503 33 H 0.115475 34 H 0.543163 35 H 0.019555 36 H 0.128811 37 H 0.067204 38 H 0.071450 39 H 0.071372 40 H 0.096145 41 H 0.148410 42 H 0.096925 43 H 0.091583 44 H 0.025270 45 H 0.012847 46 H 0.015200 47 H -0.007755 48 H -0.013997 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.154092 2 F -0.697606 3 F -0.730316 4 O -0.386454 5 N -0.351200 6 N -0.326867 7 N -0.650088 8 N -0.749332 9 N -0.672974 10 C 0.385495 11 C 0.515349 12 C 0.349812 13 C 0.660436 14 C 0.037091 15 C -0.008932 16 C 0.471117 17 C 0.077330 18 C 0.120266 19 C 0.579751 20 C 0.390931 21 C -0.163294 22 C 0.149660 23 C -0.173439 24 C 0.169381 25 C -0.148194 26 C -0.039223 27 C -0.007047 28 C 0.741166 29 C -0.010747 30 C 0.025982 31 C 0.596036 Electronic spatial extent (au): = 100272.4662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9290 Y= 0.9006 Z= -3.0895 Tot= 12.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.5600 YY= -200.6296 ZZ= -237.2746 XY= -96.1180 XZ= -88.3631 YZ= -2.5995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2614 YY= 14.1918 ZZ= -22.4532 XY= -96.1180 XZ= -88.3631 YZ= -2.5995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -311.1277 YYY= -5272.7854 ZZZ= -3986.7219 XYY= -998.3797 XXY= -1718.1719 XXZ= -1234.3107 XZZ= -997.0940 YZZ= -1542.6401 YYZ= -1197.8549 XYZ= -535.5451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.6262 YYYY= -97493.4066 ZZZZ= -60351.6053 XXXY= -2235.0232 XXXZ= -2842.0383 YYYX= -11746.9719 YYYZ= -27605.2427 ZZZX= -12434.4974 ZZZY= -23875.2668 XXYY= -16567.0780 XXZZ= -11109.1058 YYZZ= -21792.5893 XXYZ= -8493.9997 YYXZ= -4762.7018 ZZXY= -5218.3263 N-N= 3.100829061689D+03 E-N=-1.040942669272D+04 KE= 1.789681746204D+03 Exact polarizability: 454.990 -68.185 331.142 47.040 -91.562 480.620 Approx polarizability: 564.251 -97.934 380.157 37.166 -93.029 540.071 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7218 -0.0005 0.0004 0.0012 1.6135 4.2210 Low frequencies --- 13.7119 20.0135 25.2240 Diagonal vibrational polarizability: 98.2235283 92.9818961 114.8183387 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 -- 13.4579 19.9923 25.1434 Red. masses -- 8.9215 3.8112 6.8323 Frc consts -- 0.0010 0.0009 0.0025 IR Inten -- 0.3268 0.0801 0.3650 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.07 0.00 -0.00 -0.01 -0.02 0.06 0.04 2 9 0.01 0.07 0.06 -0.01 -0.02 -0.01 -0.02 -0.02 -0.11 3 9 -0.07 0.05 -0.05 0.03 0.03 0.01 0.05 -0.13 0.06 4 8 -0.04 -0.07 -0.06 -0.01 -0.00 -0.00 -0.04 0.07 0.06 5 7 0.07 -0.12 0.06 -0.02 -0.01 0.02 -0.05 0.03 0.05 6 7 0.04 -0.20 0.08 -0.04 -0.01 0.05 -0.19 0.08 0.22 7 7 0.17 -0.20 0.12 -0.00 -0.02 0.05 0.10 -0.10 0.11 8 7 -0.03 -0.01 -0.04 -0.01 -0.02 -0.02 -0.03 0.04 -0.00 9 7 0.09 0.28 0.05 0.01 0.01 -0.02 0.10 -0.01 -0.15 10 6 0.10 -0.24 0.12 -0.03 -0.01 0.07 -0.10 0.00 0.25 11 6 0.15 -0.13 0.09 0.00 -0.02 0.02 0.12 -0.08 -0.01 12 6 0.02 -0.06 0.02 -0.02 -0.01 -0.00 -0.08 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.04 0.04 0.00 14 6 -0.04 -0.01 -0.04 -0.01 -0.02 -0.02 -0.04 0.04 0.01 15 6 -0.07 0.02 -0.07 0.01 -0.02 -0.02 -0.04 0.04 0.02 16 6 -0.04 -0.04 -0.05 -0.01 -0.02 -0.02 -0.03 0.05 0.01 17 6 -0.05 -0.09 -0.06 0.01 0.01 -0.00 -0.00 0.05 0.02 18 6 -0.04 -0.04 -0.05 0.00 0.00 -0.01 -0.01 0.04 0.00 19 6 0.06 0.22 0.03 0.01 0.01 -0.02 0.08 -0.00 -0.12 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.01 0.03 -0.03 21 6 -0.03 0.01 -0.03 0.11 0.22 0.03 0.02 -0.05 -0.03 22 6 -0.00 0.08 -0.01 0.11 0.22 0.03 0.04 -0.05 -0.06 23 6 0.03 0.15 0.01 0.01 0.01 -0.01 0.05 0.01 -0.09 24 6 0.04 0.14 0.01 -0.09 -0.20 -0.05 0.04 0.07 -0.08 25 6 0.02 0.08 -0.01 -0.09 -0.20 -0.05 0.02 0.08 -0.05 26 6 -0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 27 6 -0.05 0.01 -0.03 0.01 0.01 0.00 0.01 -0.04 0.03 28 6 -0.05 0.06 -0.02 0.02 0.02 0.01 0.03 -0.10 0.02 29 6 -0.03 0.11 0.02 0.02 0.01 0.00 0.05 -0.13 -0.04 30 6 -0.01 0.11 0.04 0.01 0.00 -0.00 0.03 -0.10 -0.08 31 6 -0.01 0.07 0.03 -0.00 -0.01 -0.01 0.00 -0.04 -0.06 32 1 0.09 -0.31 0.14 -0.05 -0.01 0.09 -0.17 0.02 0.38 33 1 0.19 -0.07 0.08 0.02 -0.02 0.00 0.26 -0.14 -0.15 34 1 -0.03 -0.06 -0.05 -0.01 -0.01 -0.00 -0.07 0.06 0.05 35 1 -0.03 0.02 -0.02 -0.01 -0.02 -0.02 -0.04 0.04 0.01 36 1 -0.06 -0.12 -0.07 0.01 0.01 0.00 0.01 0.06 0.03 37 1 -0.06 -0.04 -0.05 0.20 0.40 0.05 0.00 -0.10 -0.01 38 1 -0.01 0.08 -0.02 0.20 0.39 0.06 0.04 -0.11 -0.07 39 1 0.07 0.20 0.03 -0.17 -0.36 -0.08 0.05 0.12 -0.10 40 1 0.03 0.08 -0.01 -0.18 -0.36 -0.08 0.01 0.13 -0.05 41 1 -0.06 -0.03 -0.06 0.01 0.01 0.01 -0.00 -0.02 0.07 42 1 -0.04 0.14 0.03 0.02 0.02 0.01 0.07 -0.17 -0.05 43 1 -0.00 0.15 0.07 0.01 -0.00 -0.01 0.04 -0.12 -0.12 44 1 0.06 -0.01 0.03 -0.02 -0.01 -0.01 -0.04 0.09 -0.13 45 1 -0.00 -0.08 0.01 -0.04 -0.01 -0.01 -0.18 0.11 -0.04 46 1 -0.08 -0.01 -0.09 0.01 -0.01 -0.01 -0.04 0.04 0.01 47 1 -0.08 0.04 -0.08 0.01 -0.02 -0.02 -0.04 0.03 0.03 48 1 -0.06 0.05 -0.06 0.01 -0.01 -0.02 -0.06 0.03 0.01 4 5 6 A A A Frequencies -- 32.8130 34.0307 46.6675 Red. masses -- 7.4187 10.9021 7.5421 Frc consts -- 0.0047 0.0074 0.0097 IR Inten -- 2.3282 0.8671 0.9249 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.05 -0.02 -0.02 0.08 0.08 0.07 0.23 0.03 2 9 -0.09 -0.09 0.00 -0.14 -0.23 -0.10 0.03 -0.03 0.01 3 9 -0.09 0.15 -0.12 0.24 0.35 0.18 0.00 -0.00 -0.04 4 8 0.06 0.05 -0.08 -0.07 -0.06 0.00 0.00 -0.10 -0.05 5 7 0.01 -0.02 0.00 -0.01 -0.06 -0.07 -0.04 -0.09 0.05 6 7 -0.10 0.04 0.13 0.01 -0.08 -0.09 0.02 -0.18 -0.03 7 7 0.10 -0.11 0.03 0.06 -0.16 -0.16 -0.16 0.10 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.01 0.02 -0.04 -0.11 -0.06 9 7 -0.15 -0.13 0.13 0.05 -0.00 -0.07 0.04 0.06 -0.05 10 6 -0.04 -0.02 0.15 0.05 -0.14 -0.15 -0.05 -0.06 0.07 11 6 0.12 -0.11 -0.05 0.03 -0.11 -0.12 -0.14 0.08 0.20 12 6 -0.01 -0.00 -0.05 -0.03 -0.02 -0.03 -0.01 -0.12 0.01 13 6 0.02 0.00 -0.06 -0.06 -0.05 -0.00 0.01 -0.09 -0.04 14 6 0.07 -0.06 -0.04 -0.07 -0.02 0.03 0.01 -0.10 -0.06 15 6 0.14 -0.09 -0.00 -0.11 -0.03 0.05 0.05 -0.13 -0.03 16 6 0.08 -0.02 -0.02 -0.05 0.01 0.04 -0.01 -0.04 -0.04 17 6 0.08 0.09 -0.00 -0.01 0.09 0.07 0.05 0.24 0.04 18 6 0.08 0.05 0.00 -0.03 0.03 0.04 -0.00 0.04 -0.01 19 6 -0.10 -0.08 0.11 0.04 -0.00 -0.05 0.02 0.04 -0.04 20 6 0.05 0.04 0.03 -0.02 0.02 0.02 -0.02 0.01 -0.02 21 6 -0.00 0.02 0.02 -0.01 -0.03 0.02 -0.02 -0.03 -0.02 22 6 -0.05 -0.01 0.04 0.01 -0.03 -0.00 -0.01 -0.03 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.01 -0.02 0.00 0.02 -0.03 24 6 0.02 -0.00 0.09 0.01 0.05 -0.02 0.01 0.05 -0.03 25 6 0.06 0.03 0.07 -0.01 0.05 0.00 -0.00 0.05 -0.02 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 0.06 0.10 0.07 0.01 -0.04 -0.04 28 6 -0.09 0.09 -0.09 0.13 0.18 0.10 0.01 -0.01 -0.03 29 6 -0.14 0.04 -0.06 0.10 0.11 0.06 0.02 0.02 -0.01 30 6 -0.14 -0.02 -0.03 0.00 -0.04 -0.02 0.02 0.02 0.01 31 6 -0.09 -0.03 -0.03 -0.06 -0.11 -0.04 0.02 -0.02 -0.00 32 1 -0.09 0.01 0.24 0.07 -0.17 -0.17 -0.03 -0.10 0.04 33 1 0.22 -0.17 -0.16 0.03 -0.11 -0.11 -0.21 0.17 0.30 34 1 0.10 0.05 -0.07 -0.08 -0.05 0.01 0.00 -0.12 -0.07 35 1 0.04 -0.11 -0.06 -0.07 -0.01 0.03 0.01 -0.12 -0.10 36 1 0.08 0.13 0.01 0.02 0.13 0.10 0.08 0.40 0.09 37 1 -0.01 0.03 -0.01 -0.01 -0.06 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.03 0.03 0.02 -0.07 -0.00 -0.02 -0.06 -0.03 39 1 0.03 -0.01 0.12 0.01 0.07 -0.04 0.02 0.08 -0.03 40 1 0.11 0.05 0.08 -0.02 0.08 0.00 0.00 0.07 -0.01 41 1 0.01 0.11 -0.11 0.08 0.17 0.11 0.00 -0.06 -0.06 42 1 -0.19 0.05 -0.06 0.16 0.18 0.08 0.02 0.05 0.00 43 1 -0.19 -0.06 -0.01 -0.02 -0.10 -0.05 0.03 0.04 0.02 44 1 0.00 0.00 -0.08 -0.01 -0.00 -0.05 -0.02 -0.13 0.03 45 1 -0.04 -0.00 -0.06 -0.04 0.01 -0.02 -0.01 -0.17 -0.01 46 1 0.17 -0.04 0.03 -0.12 -0.05 0.05 0.04 -0.12 0.03 47 1 0.16 -0.12 0.00 -0.12 -0.01 0.06 0.04 -0.12 -0.05 48 1 0.14 -0.12 -0.01 -0.10 -0.04 0.04 0.10 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.9036 66.6709 77.7652 Red. masses -- 8.4459 5.8184 5.9638 Frc consts -- 0.0173 0.0152 0.0212 IR Inten -- 2.5294 0.4189 0.5706 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.15 0.03 -0.02 -0.02 -0.00 0.06 0.01 0.09 2 9 0.03 0.03 0.07 0.09 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 0.00 0.02 -0.02 -0.07 -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 -0.06 0.18 0.08 -0.11 0.09 0.05 -0.06 -0.04 -0.02 7 7 0.03 -0.05 -0.16 -0.06 -0.09 -0.13 -0.03 0.01 0.04 8 7 -0.04 -0.15 -0.04 -0.01 -0.01 0.00 0.04 -0.05 -0.05 9 7 0.13 0.32 0.09 -0.03 -0.13 -0.07 -0.09 0.01 0.24 10 6 -0.04 0.14 0.00 -0.11 0.06 -0.01 -0.05 -0.03 0.03 11 6 0.06 -0.12 -0.17 -0.04 -0.15 -0.14 -0.03 0.03 0.00 12 6 0.02 -0.01 0.02 -0.04 -0.09 0.00 -0.06 0.02 -0.07 13 6 0.02 -0.01 0.02 -0.02 -0.08 -0.01 -0.07 0.01 -0.05 14 6 0.03 -0.02 0.00 -0.02 -0.09 -0.03 -0.09 0.05 0.01 15 6 0.04 -0.01 -0.00 0.02 -0.11 -0.01 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.01 0.03 0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.13 -0.03 0.01 0.05 0.02 0.10 -0.06 -0.04 19 6 0.05 0.13 0.04 -0.01 -0.04 -0.03 -0.02 -0.02 0.13 20 6 -0.09 -0.20 -0.04 0.03 0.09 0.03 0.10 -0.06 -0.04 21 6 -0.09 -0.18 -0.04 0.03 0.07 0.03 0.06 -0.04 -0.04 22 6 -0.06 -0.11 -0.02 0.03 0.05 0.01 0.02 -0.03 0.00 23 6 -0.03 -0.06 -0.00 0.02 0.04 -0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 0.03 0.08 0.01 0.09 -0.06 0.06 25 6 -0.09 -0.21 -0.04 0.03 0.11 0.02 0.12 -0.07 0.01 26 6 0.01 0.00 0.02 -0.00 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.00 -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 0.05 0.03 0.10 0.16 0.08 0.09 0.07 -0.02 30 6 0.00 0.05 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 -0.07 32 1 -0.09 0.24 0.05 -0.14 0.15 0.03 -0.06 -0.05 0.05 33 1 0.12 -0.26 -0.28 0.01 -0.26 -0.22 -0.01 0.06 0.00 34 1 0.01 -0.06 -0.02 -0.02 -0.07 -0.01 -0.08 -0.03 -0.06 35 1 0.03 -0.02 -0.00 -0.02 -0.10 -0.06 -0.08 0.11 0.12 36 1 -0.00 0.09 0.02 0.02 0.10 0.04 0.16 -0.04 0.05 37 1 -0.10 -0.20 -0.05 0.03 0.06 0.03 0.05 -0.03 -0.07 38 1 -0.05 -0.07 -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 -0.10 -0.24 -0.04 0.03 0.12 0.02 0.16 -0.08 0.02 41 1 -0.00 -0.02 -0.02 -0.08 -0.19 -0.05 -0.09 -0.08 -0.02 42 1 -0.02 0.06 0.04 0.15 0.25 0.11 0.15 0.11 -0.01 43 1 0.01 0.07 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 0.04 -0.04 0.04 -0.10 45 1 0.08 -0.01 0.02 0.02 -0.10 0.01 -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 -0.02 -0.01 0.01 -0.11 -0.03 -0.25 0.13 0.02 48 1 0.05 -0.01 -0.00 0.06 -0.13 -0.01 -0.35 0.17 -0.03 10 11 12 A A A Frequencies -- 88.0020 107.4132 142.4486 Red. masses -- 5.2484 5.8548 6.0165 Frc consts -- 0.0239 0.0398 0.0719 IR Inten -- 0.0288 0.1960 4.9937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.03 -0.05 0.02 0.06 0.00 -0.05 2 9 0.01 -0.10 0.03 -0.01 -0.01 -0.10 0.05 0.10 -0.01 3 9 0.01 0.07 -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 -0.07 -0.05 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.10 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.16 0.08 0.03 0.06 0.09 -0.03 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.04 -0.09 0.01 9 7 -0.00 -0.02 -0.03 0.17 0.07 -0.08 0.24 -0.08 -0.23 10 6 -0.02 0.23 0.13 -0.02 -0.02 0.05 -0.02 -0.04 -0.03 11 6 0.07 -0.03 -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 -0.01 0.05 -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 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.04 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.00 -0.02 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.10 -0.04 -0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.02 0.14 23 6 -0.00 0.02 -0.00 -0.04 -0.08 0.05 -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 -0.01 27 6 0.02 -0.03 -0.05 -0.04 -0.07 -0.10 0.03 0.05 -0.02 28 6 0.00 0.01 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.03 29 6 -0.02 0.00 -0.01 0.08 0.15 -0.03 -0.03 -0.07 -0.06 30 6 -0.02 -0.04 0.01 0.08 0.14 -0.04 -0.02 -0.05 -0.05 31 6 0.00 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.38 0.22 -0.04 -0.06 0.10 -0.01 -0.06 -0.05 33 1 0.10 -0.13 -0.09 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 0.04 -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 0.03 0.14 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -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 -0.04 0.03 -0.00 0.13 0.24 -0.00 -0.06 -0.12 -0.08 43 1 -0.04 -0.05 0.03 0.12 0.22 -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 -0.09 0.11 -0.13 -0.03 -0.05 0.01 46 1 -0.29 -0.04 -0.07 0.06 -0.08 0.25 -0.09 0.11 -0.40 47 1 -0.28 0.17 0.03 0.05 -0.10 0.20 -0.09 0.10 -0.10 48 1 -0.24 0.09 0.00 0.07 -0.21 0.14 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.7770 156.9537 169.5258 Red. masses -- 8.3808 7.8447 7.2554 Frc consts -- 0.1093 0.1139 0.1229 IR Inten -- 9.0987 2.3396 2.0242 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 -0.04 -0.20 0.08 -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 0.14 -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 -0.06 -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 -0.20 -0.03 0.02 -0.01 -0.03 9 7 0.00 0.13 0.10 -0.06 -0.21 -0.06 0.07 0.03 -0.04 10 6 -0.05 -0.01 -0.00 0.02 0.04 0.03 0.06 0.12 0.02 11 6 -0.05 -0.07 -0.01 0.07 0.04 -0.03 0.04 -0.07 0.00 12 6 -0.00 -0.08 0.03 0.02 0.03 -0.06 0.10 -0.07 0.11 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.06 0.02 -0.00 14 6 -0.02 -0.02 -0.00 -0.01 -0.03 0.02 -0.02 -0.04 -0.03 15 6 -0.01 -0.10 0.10 0.11 -0.11 0.11 0.15 -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 0.04 0.04 -0.09 -0.17 -0.01 0.05 0.06 0.01 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 0.03 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 -0.10 -0.04 0.07 0.15 0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.06 0.10 0.20 0.07 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.05 0.07 0.14 0.06 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.02 -0.01 -0.04 0.02 0.02 0.00 0.03 26 6 -0.01 0.01 -0.03 -0.06 -0.01 -0.04 -0.14 0.11 0.02 27 6 0.00 0.02 -0.02 -0.05 -0.02 -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 -0.00 -0.01 0.05 0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 0.09 0.05 -0.05 0.02 -0.15 -0.01 34 1 0.01 -0.01 -0.04 -0.03 -0.04 -0.06 -0.01 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 -0.04 -0.08 -0.04 -0.06 -0.11 -0.06 36 1 0.04 -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 0.09 0.22 0.06 -0.07 -0.03 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 0.01 0.04 0.01 0.03 41 1 0.03 0.07 0.00 -0.05 -0.00 -0.01 -0.16 0.08 0.14 42 1 -0.14 -0.31 -0.14 -0.03 -0.09 -0.07 0.09 -0.03 -0.00 43 1 -0.10 -0.21 -0.13 -0.03 -0.05 -0.09 0.03 0.04 -0.14 44 1 -0.03 -0.09 0.09 0.05 0.06 -0.06 0.08 -0.01 0.28 45 1 0.05 -0.14 0.01 0.02 0.06 -0.05 0.24 -0.15 0.10 46 1 -0.07 -0.14 0.25 0.11 -0.07 0.27 0.20 0.03 0.02 47 1 -0.07 -0.01 0.06 0.10 -0.11 0.07 0.19 -0.14 -0.09 48 1 0.12 -0.19 0.07 0.22 -0.20 0.09 0.18 -0.06 -0.04 16 17 18 A A A Frequencies -- 185.0712 203.8157 217.5726 Red. masses -- 4.9118 2.8273 1.5210 Frc consts -- 0.0991 0.0692 0.0424 IR Inten -- 1.3222 6.2351 0.5234 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 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.18 0.01 -0.00 0.02 0.01 0.01 -0.02 6 7 0.01 0.03 0.11 0.02 0.01 0.01 -0.00 0.01 -0.02 7 7 -0.07 -0.10 -0.08 -0.00 -0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.06 -0.01 0.13 0.01 -0.00 0.04 10 6 0.01 -0.02 -0.05 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.12 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.10 0.15 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 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 0.04 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 -0.09 -0.01 -0.06 0.06 0.05 -0.00 0.06 0.03 18 6 -0.03 -0.04 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.07 -0.02 -0.03 0.03 -0.03 0.01 20 6 -0.02 -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 0.10 0.02 -0.01 0.04 22 6 0.03 0.02 0.01 0.11 -0.04 0.02 0.03 -0.03 0.02 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 0.00 0.01 -0.02 0.02 0.02 0.00 27 6 0.07 0.13 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.02 -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 0.03 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 -0.00 -0.15 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.02 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.01 -0.00 -0.03 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.17 -0.04 -0.08 0.13 0.06 0.01 0.12 0.05 37 1 -0.00 -0.03 0.01 0.05 -0.08 0.17 0.03 -0.02 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 0.00 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.05 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 0.27 0.01 -0.01 0.04 0.00 0.03 -0.04 45 1 0.10 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.28 0.28 -0.45 -0.28 -0.27 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.23 0.13 -0.28 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.55 0.02 -0.06 19 20 21 A A A Frequencies -- 225.6103 251.3598 272.9810 Red. masses -- 5.4789 6.1411 7.5535 Frc consts -- 0.1643 0.2286 0.3316 IR Inten -- 3.1096 0.2267 0.9606 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.16 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.05 -0.14 -0.12 -0.01 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.11 -0.04 -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 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.03 12 6 0.00 0.01 0.03 -0.03 -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 -0.05 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 0.06 -0.01 0.10 -0.03 -0.03 -0.04 -0.09 0.00 -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 0.14 -0.07 0.16 20 6 0.07 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 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.02 0.00 -0.01 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.06 -0.03 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 0.07 -0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.02 -0.05 33 1 -0.00 -0.01 0.02 0.10 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.08 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.04 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 0.00 0.16 -0.06 -0.08 -0.06 -0.13 -0.07 -0.17 37 1 0.01 0.11 -0.12 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.16 0.02 -0.02 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 0.02 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.17 -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 0.02 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 0.28 -0.18 0.11 0.09 -0.06 0.18 0.16 0.06 47 1 0.35 -0.29 0.05 0.10 -0.14 0.15 0.17 0.00 -0.22 48 1 -0.08 0.04 -0.03 -0.16 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9109 284.1178 290.4291 Red. masses -- 5.5630 6.8951 4.6287 Frc consts -- 0.2605 0.3279 0.2300 IR Inten -- 0.2133 1.3397 5.0452 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.06 0.07 -0.00 -0.11 -0.01 -0.03 -0.02 -0.11 2 9 -0.00 -0.00 -0.01 0.01 -0.01 0.04 0.00 0.03 -0.05 3 9 0.01 0.03 -0.01 0.01 -0.03 0.02 -0.03 0.02 -0.07 4 8 0.04 0.10 0.06 -0.08 -0.19 -0.15 -0.01 0.15 0.19 5 7 0.05 -0.16 -0.05 -0.08 0.23 0.07 0.07 -0.07 0.03 6 7 0.03 -0.09 -0.03 -0.07 0.13 0.04 0.10 -0.00 0.02 7 7 -0.10 -0.00 0.02 0.15 -0.00 -0.03 -0.03 0.02 -0.01 8 7 0.06 0.17 0.06 0.03 0.02 0.00 -0.02 -0.02 -0.06 9 7 -0.07 -0.09 -0.06 -0.07 -0.08 -0.05 0.04 -0.06 0.03 10 6 -0.06 0.02 0.02 0.07 -0.04 -0.03 0.04 0.06 -0.00 11 6 -0.03 -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 0.01 0.03 0.01 -0.03 -0.04 -0.01 -0.04 -0.04 -0.03 15 6 0.10 0.13 -0.12 -0.03 -0.10 0.04 -0.17 -0.16 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.03 -0.05 17 6 0.08 0.09 0.08 0.10 0.21 0.09 0.02 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 0.03 0.16 0.01 0.03 0.14 0.01 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.07 -0.02 0.01 -0.02 -0.03 21 6 -0.09 -0.14 -0.05 -0.08 -0.13 -0.04 0.01 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.18 0.02 0.05 0.16 0.02 0.05 0.02 0.05 24 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.03 0.04 25 6 -0.06 -0.15 -0.05 -0.06 -0.14 -0.04 0.01 -0.06 0.01 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.02 -0.05 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.01 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 0.13 -0.02 33 1 -0.05 -0.19 -0.04 0.08 0.28 0.05 -0.04 -0.11 0.03 34 1 0.05 0.13 0.08 -0.04 -0.13 -0.10 -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 0.10 0.05 0.08 0.14 0.30 0.12 0.03 0.25 -0.00 37 1 -0.14 -0.23 -0.09 -0.13 -0.23 -0.07 -0.01 -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 -0.10 -0.23 -0.06 -0.10 -0.21 -0.05 0.04 -0.10 0.01 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.08 0.02 0.06 0.14 0.02 45 1 -0.03 -0.01 -0.01 0.06 0.01 0.00 -0.08 0.04 0.03 46 1 0.04 0.07 -0.05 0.01 -0.04 0.02 -0.13 -0.13 0.08 47 1 0.03 0.15 -0.37 0.01 -0.12 0.15 -0.12 -0.14 0.42 48 1 0.31 0.27 -0.08 -0.13 -0.16 0.02 -0.39 -0.34 0.08 25 26 27 A A A Frequencies -- 314.6982 338.7199 376.9929 Red. masses -- 7.3863 8.6316 4.1519 Frc consts -- 0.4310 0.5835 0.3477 IR Inten -- 5.6339 5.7275 4.9501 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 0.13 0.18 -0.20 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 0.30 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 -0.07 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.00 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 -0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 -0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.05 -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 0.01 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.02 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 -0.02 -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 0.06 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 -0.12 0.06 0.00 0.16 0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 0.05 0.29 0.06 37 1 0.02 -0.01 -0.06 -0.02 -0.01 0.11 0.00 0.00 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.03 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 -0.11 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 0.36 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.33 -0.15 0.10 46 1 -0.08 -0.07 -0.15 0.01 0.02 0.18 0.10 0.22 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.05 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.05 0.17 28 29 30 A A A Frequencies -- 387.3297 393.9713 403.4189 Red. masses -- 4.2741 2.7775 6.5678 Frc consts -- 0.3778 0.2540 0.6298 IR Inten -- 4.0163 3.7740 10.6961 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 -0.11 0.23 4 8 0.02 -0.07 -0.03 -0.03 0.08 0.01 -0.00 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.03 -0.09 -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 0.03 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.00 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 0.03 -0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 0.01 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 -0.01 -0.01 21 6 0.01 0.01 -0.03 -0.00 -0.00 0.01 0.02 0.02 -0.02 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 0.01 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 -0.04 -0.03 -0.01 0.03 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.11 -0.17 28 6 0.06 0.13 0.03 0.07 0.05 0.04 -0.12 0.14 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.09 0.15 -0.24 30 6 -0.09 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.16 -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 0.03 -0.07 -0.04 0.00 0.09 0.02 -0.26 -0.15 0.21 35 1 0.06 0.14 0.09 -0.06 -0.04 -0.01 0.06 0.02 -0.00 36 1 0.02 0.19 0.05 -0.01 -0.06 -0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.02 0.05 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.02 0.00 -0.03 -0.03 -0.02 39 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.04 0.03 0.03 40 1 0.06 0.02 -0.00 -0.03 -0.01 0.00 0.01 -0.06 -0.02 41 1 0.02 0.03 -0.02 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 0.12 0.29 0.08 0.17 0.19 0.09 -0.15 0.20 -0.23 43 1 -0.13 -0.21 -0.05 -0.06 -0.17 -0.09 -0.14 0.04 0.01 44 1 0.11 0.09 -0.41 -0.14 -0.12 0.56 -0.06 -0.15 0.21 45 1 -0.33 0.18 -0.11 0.47 -0.27 0.13 0.25 -0.15 0.05 46 1 0.08 0.16 0.14 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.08 -0.02 -0.02 -0.06 -0.01 0.02 0.01 48 1 0.09 0.10 0.10 0.02 -0.01 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.2267 438.8530 463.6945 Red. masses -- 2.9199 5.5566 12.8809 Frc consts -- 0.2853 0.6305 1.6318 IR Inten -- 0.1450 2.8397 1.4930 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 -0.02 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 -0.00 0.04 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.00 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 0.16 -0.00 -0.02 0.00 19 6 -0.01 -0.01 -0.00 -0.15 -0.06 0.07 -0.03 -0.05 -0.01 20 6 0.00 0.00 0.00 0.06 -0.14 -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 -0.00 0.09 -0.06 0.01 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 -0.01 -0.02 -0.00 24 6 -0.09 -0.18 -0.03 0.12 0.01 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.03 0.16 -0.04 -0.09 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.01 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 0.25 -0.06 -0.25 29 6 -0.00 0.01 -0.01 0.01 -0.03 -0.01 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 -0.03 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 0.19 0.08 -0.21 -0.08 0.08 35 1 0.00 -0.01 -0.01 -0.05 -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 -0.24 0.02 0.03 0.01 38 1 0.19 0.40 0.07 -0.03 0.22 -0.05 0.04 0.07 0.02 39 1 -0.20 -0.41 -0.08 0.20 0.07 0.15 0.04 0.08 0.02 40 1 0.19 0.39 0.07 0.27 -0.00 -0.07 0.01 0.03 0.01 41 1 0.00 0.00 -0.01 0.02 0.06 0.06 -0.14 0.08 -0.01 42 1 -0.01 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 -0.03 -0.08 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.07 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.01 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 0.00 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.03 0.16 -0.01 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.2256 481.9947 535.7292 Red. masses -- 5.3695 3.2711 6.8196 Frc consts -- 0.6995 0.4477 1.1532 IR Inten -- 0.4330 6.5850 9.0751 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.00 0.00 0.00 0.13 -0.05 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.04 -0.01 -0.03 0.01 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -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 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.00 -0.01 0.19 -0.12 0.16 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 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 -0.02 -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 -0.10 0.18 20 6 0.17 0.26 0.02 0.02 0.01 -0.00 -0.15 0.10 -0.14 21 6 0.04 0.03 -0.04 0.01 0.00 -0.01 -0.08 0.07 -0.18 22 6 -0.09 -0.16 -0.06 -0.01 -0.01 -0.01 -0.05 0.06 -0.18 23 6 0.03 0.09 0.02 -0.00 0.01 -0.00 0.06 -0.03 0.04 24 6 -0.04 -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 -0.04 -0.02 -0.01 0.11 0.19 0.07 0.04 -0.04 0.06 27 6 0.00 0.04 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.02 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 0.24 0.26 0.12 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 0.05 -0.12 38 1 -0.23 -0.40 -0.10 -0.02 -0.03 -0.01 -0.20 0.14 -0.20 39 1 -0.16 -0.46 -0.04 0.00 -0.04 0.01 -0.19 0.13 -0.19 40 1 0.01 -0.17 -0.06 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.02 0.09 0.02 -0.27 -0.47 -0.17 0.06 0.03 -0.15 42 1 -0.02 -0.01 -0.02 0.00 0.03 0.00 -0.15 0.12 -0.03 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 0.02 -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 0.09 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.3579 568.6299 570.8796 Red. masses -- 4.8502 4.2894 3.4912 Frc consts -- 0.8344 0.8172 0.6704 IR Inten -- 20.3871 11.8087 19.9864 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.05 -0.04 -0.00 0.01 0.02 -0.02 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.06 -0.02 -0.01 -0.02 3 9 0.08 -0.05 0.03 -0.01 -0.03 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.13 -0.04 0.07 0.02 0.01 0.06 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 0.03 -0.00 0.04 0.03 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.00 0.02 0.01 -0.02 -0.01 9 7 -0.07 0.06 -0.06 -0.05 -0.07 -0.03 0.03 0.05 0.00 10 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.04 12 6 -0.06 0.08 0.10 0.04 -0.09 -0.10 0.03 -0.10 -0.10 13 6 -0.06 0.02 0.08 -0.02 -0.01 -0.13 -0.04 -0.07 -0.07 14 6 -0.09 -0.02 0.02 -0.05 0.05 -0.07 -0.09 0.01 0.05 15 6 -0.01 -0.00 0.01 0.00 0.00 -0.02 0.01 0.06 0.04 16 6 -0.04 -0.06 -0.01 0.02 0.11 0.01 -0.03 -0.05 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 0.02 0.04 0.00 19 6 -0.06 0.01 -0.08 0.09 0.23 0.05 -0.09 -0.15 -0.01 20 6 0.05 -0.04 0.05 -0.04 -0.10 -0.01 0.03 0.07 0.02 21 6 0.02 -0.04 0.07 0.04 0.06 0.02 -0.02 -0.04 -0.00 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 -0.07 -0.15 -0.03 0.06 0.11 0.02 24 6 0.06 -0.02 0.02 -0.01 -0.05 -0.01 0.02 0.02 -0.00 25 6 0.05 -0.05 0.03 0.05 0.06 0.01 -0.02 -0.05 -0.01 26 6 0.08 -0.07 0.11 0.05 -0.07 -0.05 -0.04 -0.11 -0.05 27 6 0.02 0.03 -0.10 0.07 -0.05 -0.03 0.01 -0.04 -0.02 28 6 -0.04 0.02 -0.13 0.03 0.08 0.03 0.10 0.18 0.06 29 6 -0.08 0.07 -0.04 -0.07 -0.01 0.06 -0.04 -0.05 0.00 30 6 0.03 -0.08 0.20 -0.04 -0.00 0.09 -0.00 0.02 0.03 31 6 0.07 -0.14 0.14 0.05 0.03 0.07 0.07 0.11 0.05 32 1 -0.01 0.02 0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.03 0.04 0.06 -0.03 0.06 0.07 34 1 0.27 0.28 0.06 -0.01 0.28 0.14 0.10 0.26 0.15 35 1 -0.11 -0.03 0.04 -0.06 0.04 -0.08 -0.09 0.03 0.09 36 1 0.03 -0.05 -0.05 -0.04 0.13 0.06 -0.01 -0.04 -0.03 37 1 0.01 -0.04 0.05 0.16 0.30 0.06 -0.11 -0.23 -0.03 38 1 0.09 -0.04 0.09 0.10 0.14 0.04 -0.06 -0.14 -0.03 39 1 0.08 -0.03 0.08 0.09 0.14 0.03 -0.06 -0.13 -0.03 40 1 0.03 -0.04 0.02 0.15 0.30 0.06 -0.12 -0.22 -0.04 41 1 0.14 0.08 -0.25 0.04 -0.12 -0.09 -0.08 -0.21 -0.08 42 1 -0.27 0.25 -0.01 -0.21 -0.12 0.01 -0.24 -0.37 -0.11 43 1 -0.05 -0.03 0.41 -0.12 -0.10 0.11 -0.13 -0.20 -0.03 44 1 -0.03 0.10 0.07 -0.02 -0.08 0.11 -0.01 -0.11 0.02 45 1 -0.06 0.14 0.12 0.16 -0.28 -0.14 0.10 -0.21 -0.12 46 1 0.03 0.06 0.06 0.03 0.06 0.06 0.07 0.16 0.11 47 1 0.02 -0.07 -0.05 0.02 -0.04 -0.03 0.06 -0.05 -0.07 48 1 0.04 -0.01 0.01 0.04 -0.06 -0.04 0.10 0.09 0.05 40 41 42 A A A Frequencies -- 575.6142 582.1913 602.3185 Red. masses -- 6.1107 4.7722 1.3265 Frc consts -- 1.1929 0.9530 0.2835 IR Inten -- 0.7599 4.1659 168.7973 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.03 -0.02 -0.07 0.04 -0.01 -0.01 0.01 0.01 2 9 0.01 -0.02 0.03 0.01 -0.03 0.04 -0.01 0.00 0.02 3 9 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.01 0.01 0.00 4 8 0.03 -0.01 -0.00 0.05 -0.02 -0.01 -0.01 -0.05 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 0.05 0.03 -0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 -0.08 -0.03 0.11 0.02 -0.06 -0.05 -0.00 -0.00 -0.00 10 6 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 12 6 -0.02 -0.00 0.02 -0.03 0.01 0.04 0.03 -0.02 -0.02 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 0.11 -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 -0.11 0.02 -0.01 -0.08 -0.04 17 6 0.03 0.01 -0.04 0.08 0.00 -0.09 0.01 -0.01 -0.01 18 6 0.04 0.01 -0.03 0.08 0.03 -0.06 0.01 0.01 -0.00 19 6 0.34 0.02 -0.33 -0.07 0.15 0.21 -0.00 0.01 0.00 20 6 0.02 -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 -0.00 0.00 22 6 -0.11 0.01 0.14 0.05 -0.00 -0.11 0.00 0.00 0.00 23 6 -0.11 -0.06 0.09 -0.01 -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 0.02 -0.06 -0.04 0.03 0.07 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 0.00 0.00 0.01 28 6 0.06 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 -0.08 0.02 0.01 0.01 30 6 0.04 0.01 -0.04 0.05 0.01 -0.05 -0.02 -0.00 -0.04 31 6 0.02 0.06 -0.00 0.02 0.06 -0.01 -0.02 0.01 -0.02 32 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.00 34 1 0.13 0.05 0.05 0.11 -0.08 -0.03 0.30 0.75 0.52 35 1 -0.02 -0.05 0.14 -0.02 -0.04 0.15 -0.01 0.03 0.01 36 1 0.04 -0.09 -0.05 0.15 -0.15 -0.09 0.00 -0.05 -0.02 37 1 0.08 0.21 -0.17 0.09 0.23 0.19 0.01 0.01 0.01 38 1 -0.17 0.22 0.15 0.25 0.18 -0.05 0.02 0.02 0.01 39 1 -0.06 0.13 0.26 0.15 0.23 -0.14 0.01 0.02 0.01 40 1 0.24 0.09 -0.01 -0.02 0.30 0.10 0.00 0.02 0.00 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 -0.14 0.10 0.08 0.03 43 1 -0.01 -0.09 -0.10 0.01 -0.08 -0.11 0.01 0.02 -0.06 44 1 0.00 -0.01 -0.06 0.00 0.00 -0.08 0.02 -0.04 -0.05 45 1 -0.06 0.08 0.04 -0.10 0.13 0.07 -0.01 0.00 -0.02 46 1 0.02 0.04 -0.02 0.03 0.05 -0.01 0.01 0.05 0.08 47 1 0.01 -0.02 -0.09 0.02 -0.02 -0.08 0.00 0.01 0.05 48 1 0.05 0.16 0.07 0.05 0.16 0.08 -0.00 -0.06 -0.00 43 44 45 A A A Frequencies -- 624.4285 636.2637 648.7167 Red. masses -- 3.4271 5.3010 4.1976 Frc consts -- 0.7873 1.2644 1.0408 IR Inten -- 7.4245 4.7259 8.2792 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 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.00 0.11 -0.05 -0.02 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 0.12 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 0.03 -0.04 0.01 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.03 0.03 0.05 -0.05 0.04 0.09 -0.03 0.09 0.07 13 6 -0.02 -0.00 0.01 0.01 -0.05 0.12 0.06 0.08 -0.03 14 6 0.09 -0.06 0.03 -0.10 0.05 -0.08 0.16 0.05 -0.07 15 6 0.00 -0.06 -0.06 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.22 0.10 -0.14 0.14 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.02 0.07 -0.01 -0.02 0.01 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 0.03 -0.00 -0.02 0.01 0.03 20 6 0.00 0.05 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 21 6 -0.03 0.06 0.00 0.06 -0.01 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.04 23 6 0.04 0.06 0.00 0.01 0.02 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 -0.03 -0.03 0.00 -0.10 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.02 -0.01 -0.01 -0.13 0.03 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 -0.01 -0.02 -0.02 0.06 -0.05 -0.12 -0.07 -0.06 0.03 30 6 0.02 0.01 0.01 0.12 0.00 -0.04 -0.03 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 -0.10 -0.13 0.21 -0.35 -0.33 34 1 0.17 0.43 0.30 0.31 0.20 0.16 -0.09 0.08 0.05 35 1 0.06 -0.11 -0.01 -0.01 0.13 -0.21 0.14 0.04 -0.05 36 1 0.22 0.36 0.13 -0.11 0.25 0.08 -0.05 -0.21 -0.05 37 1 -0.09 -0.09 -0.00 0.03 -0.08 0.05 0.05 0.02 -0.02 38 1 -0.11 -0.19 -0.08 0.03 -0.13 0.05 0.03 0.08 0.05 39 1 -0.09 -0.17 -0.07 -0.00 -0.09 0.03 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 -0.04 -0.04 -0.02 -0.16 -0.04 -0.01 -0.02 -0.17 -0.05 42 1 -0.06 -0.10 -0.05 -0.01 -0.23 -0.17 -0.19 -0.30 -0.05 43 1 0.01 -0.01 0.01 0.12 -0.02 -0.07 -0.02 0.10 0.02 44 1 -0.03 0.04 0.07 -0.00 0.01 -0.11 -0.07 0.07 0.15 45 1 0.00 0.04 0.05 -0.17 0.23 0.14 0.01 -0.02 0.04 46 1 -0.06 -0.18 -0.22 0.05 0.09 0.08 -0.08 -0.12 -0.01 47 1 -0.07 0.05 -0.10 0.04 -0.10 -0.03 -0.05 0.17 0.21 48 1 -0.04 0.11 -0.02 0.02 -0.11 -0.06 -0.10 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4763 666.0612 689.8016 Red. masses -- 6.7157 3.8377 3.6143 Frc consts -- 1.7261 1.0031 1.0133 IR Inten -- 6.1580 30.8533 36.5545 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 3 9 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 4 8 0.02 0.01 0.01 0.04 0.03 0.02 0.02 -0.00 0.01 5 7 -0.06 0.08 0.08 -0.11 0.11 0.13 -0.05 0.06 0.06 6 7 0.05 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.15 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.07 0.12 -0.15 -0.15 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.06 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 0.02 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 -0.20 -0.03 0.01 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.04 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.30 -0.02 0.03 -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 -0.03 -0.00 -0.06 -0.12 -0.04 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.05 0.03 -0.02 0.01 0.02 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.10 -0.06 -0.08 -0.34 0.54 0.51 33 1 0.17 -0.21 -0.21 0.30 -0.32 -0.35 -0.10 0.21 0.18 34 1 -0.04 -0.09 -0.05 -0.00 -0.10 -0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.12 -0.03 0.09 -0.02 0.00 0.01 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 0.12 0.05 0.03 -0.01 0.01 42 1 0.02 0.04 0.04 0.13 0.22 0.09 -0.00 0.01 0.03 43 1 -0.04 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.02 -0.02 44 1 -0.06 -0.06 -0.01 -0.12 -0.19 -0.09 -0.04 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 -0.13 -0.16 -0.08 -0.08 -0.03 0.01 46 1 0.03 0.06 0.05 0.08 0.14 0.03 0.02 0.03 0.01 47 1 0.02 -0.04 -0.01 0.05 -0.15 -0.19 0.01 -0.03 -0.03 48 1 0.03 -0.00 0.01 0.11 0.17 0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 699.5722 709.2026 735.7710 Red. masses -- 5.8002 5.7373 2.0604 Frc consts -- 1.6725 1.7002 0.6572 IR Inten -- 15.1553 35.3116 10.2341 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.04 0.02 0.03 -0.01 0.01 0.00 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.01 0.01 0.01 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.02 0.01 0.01 4 8 -0.06 0.03 -0.00 -0.08 0.06 0.00 0.00 0.01 0.00 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.00 0.00 0.00 6 7 0.04 -0.03 -0.02 0.03 -0.04 -0.02 0.00 -0.00 -0.00 7 7 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.03 0.04 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 0.00 0.00 0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 0.01 -0.02 -0.02 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.03 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.01 0.01 0.01 16 6 0.09 0.22 0.07 0.03 -0.21 -0.10 0.01 -0.05 -0.01 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.03 -0.09 -0.03 18 6 0.08 0.27 0.10 -0.05 -0.15 -0.02 -0.01 -0.05 -0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.03 0.01 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.06 0.11 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.03 -0.05 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.03 0.07 0.01 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.01 -0.06 -0.12 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.03 0.07 0.01 25 6 -0.03 -0.10 -0.01 0.03 0.07 0.00 -0.03 -0.06 -0.02 26 6 -0.05 -0.02 0.06 -0.03 -0.02 0.05 0.05 0.06 0.02 27 6 -0.09 0.08 -0.01 -0.10 0.07 -0.03 -0.00 -0.02 -0.01 28 6 -0.04 -0.02 -0.03 -0.03 0.01 -0.02 0.01 0.03 0.01 29 6 0.11 0.00 -0.11 0.14 -0.02 -0.13 -0.00 -0.03 -0.02 30 6 0.18 -0.14 0.04 0.25 -0.17 0.07 0.03 0.00 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.03 -0.06 -0.01 32 1 -0.03 0.08 0.06 -0.03 0.06 0.04 -0.00 0.00 0.00 33 1 0.04 -0.03 -0.02 0.02 -0.07 -0.05 0.00 -0.01 -0.01 34 1 0.02 0.20 0.10 -0.24 -0.16 -0.15 -0.03 -0.05 -0.03 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.04 0.01 0.04 36 1 -0.12 -0.34 -0.11 0.01 0.01 0.02 0.22 0.75 0.27 37 1 -0.01 0.02 -0.02 0.01 0.05 -0.01 -0.11 -0.22 -0.04 38 1 0.13 0.30 0.03 -0.11 -0.20 -0.04 0.05 0.14 0.02 39 1 0.17 0.27 0.07 -0.11 -0.21 -0.05 0.08 0.16 0.03 40 1 0.03 0.00 0.01 0.01 0.03 -0.01 -0.09 -0.17 -0.04 41 1 -0.05 0.13 -0.02 -0.06 0.10 -0.06 -0.06 -0.12 -0.06 42 1 0.10 0.05 -0.09 0.10 0.01 -0.13 0.01 -0.01 -0.02 43 1 0.15 -0.19 0.04 0.23 -0.19 0.07 0.09 0.10 0.04 44 1 -0.04 -0.08 0.01 -0.01 -0.06 0.04 0.01 -0.02 -0.03 45 1 0.02 -0.15 -0.09 0.10 -0.23 -0.16 -0.00 -0.03 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 0.01 0.13 0.02 0.05 0.06 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.02 -0.03 0.00 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.04 0.02 -0.03 -0.01 52 53 54 A A A Frequencies -- 736.8435 755.3547 764.3656 Red. masses -- 3.4003 4.8973 6.1282 Frc consts -- 1.0877 1.6463 2.1095 IR Inten -- 16.7105 41.3149 53.0797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.01 0.02 0.02 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 -0.02 0.01 0.01 -0.07 0.02 0.06 0.12 -0.03 -0.10 4 8 0.03 0.01 0.01 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 -0.01 -0.01 -0.00 0.05 0.11 0.05 0.01 0.12 0.08 6 7 0.01 0.02 -0.00 -0.04 -0.08 0.00 -0.02 -0.07 -0.01 7 7 0.02 0.02 -0.00 -0.10 -0.06 0.01 -0.07 -0.04 0.00 8 7 0.03 -0.06 0.00 0.02 -0.03 0.01 0.00 -0.00 0.01 9 7 0.01 -0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.04 -0.02 -0.04 12 6 -0.04 -0.08 -0.03 0.28 0.20 -0.00 0.27 0.01 -0.15 13 6 0.01 -0.01 -0.01 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 -0.11 -0.01 0.00 -0.19 -0.03 0.06 -0.05 -0.00 0.02 15 6 -0.02 -0.01 -0.01 -0.04 -0.09 -0.06 -0.01 -0.05 -0.03 16 6 0.04 0.04 0.04 -0.01 0.03 0.07 -0.01 0.01 0.02 17 6 0.02 0.04 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 18 6 0.02 0.02 0.03 0.03 0.00 0.02 0.01 -0.01 0.01 19 6 -0.00 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 -0.02 -0.06 -0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.00 0.03 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 -0.03 -0.02 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 0.03 0.06 0.01 -0.00 0.02 -0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.03 -0.02 -0.00 -0.00 -0.02 0.00 0.00 -0.02 25 6 0.02 0.03 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 0.14 0.22 0.07 0.07 -0.07 -0.06 -0.15 0.13 0.10 27 6 -0.02 -0.06 -0.03 0.13 -0.06 -0.03 -0.27 0.12 0.05 28 6 0.05 0.10 0.03 -0.01 0.00 -0.01 0.03 -0.00 0.02 29 6 -0.03 -0.09 -0.05 0.05 0.01 -0.06 -0.07 -0.02 0.11 30 6 0.05 0.04 0.01 0.04 -0.00 -0.05 -0.04 -0.01 0.10 31 6 -0.11 -0.19 -0.06 0.01 0.03 0.00 -0.02 -0.03 0.01 32 1 0.02 -0.00 -0.00 -0.09 -0.01 0.01 -0.07 0.01 0.01 33 1 0.03 0.02 -0.00 -0.12 -0.15 -0.06 -0.03 -0.16 -0.11 34 1 0.01 -0.03 -0.01 -0.01 -0.05 -0.03 -0.09 0.04 0.02 35 1 -0.12 0.00 0.06 -0.22 -0.04 0.11 -0.08 -0.03 0.03 36 1 -0.09 -0.38 -0.13 0.03 -0.03 -0.00 0.01 -0.01 0.00 37 1 0.04 0.13 -0.00 -0.02 0.05 -0.02 -0.02 0.01 -0.01 38 1 -0.04 -0.05 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 39 1 -0.04 -0.07 -0.02 -0.00 -0.00 -0.02 0.01 0.00 -0.01 40 1 0.03 0.10 -0.00 -0.01 0.05 -0.03 -0.02 0.01 -0.02 41 1 -0.21 -0.42 -0.17 0.23 0.01 -0.11 -0.46 0.03 0.25 42 1 0.02 -0.03 -0.02 0.10 -0.06 -0.07 -0.17 0.08 0.13 43 1 0.24 0.37 0.11 0.03 -0.06 -0.11 -0.04 0.06 0.20 44 1 -0.02 -0.10 -0.12 0.27 0.23 0.09 0.24 -0.03 -0.13 45 1 -0.10 -0.03 -0.02 0.32 0.16 -0.01 0.21 -0.02 -0.16 46 1 0.06 0.11 0.07 0.07 0.08 0.01 0.00 -0.03 -0.02 47 1 0.04 -0.15 -0.12 0.04 -0.30 -0.27 -0.00 -0.08 -0.06 48 1 0.07 0.01 -0.00 0.11 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 772.4311 778.6480 785.7170 Red. masses -- 2.2138 5.0100 3.6242 Frc consts -- 0.7782 1.7897 1.3182 IR Inten -- 53.5652 6.3064 13.0557 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.02 0.03 -0.02 0.04 -0.06 -0.00 0.05 2 9 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.01 -0.02 4 8 0.00 -0.00 0.00 -0.05 0.02 -0.00 0.09 -0.04 0.03 5 7 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 6 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 8 7 0.01 -0.03 -0.02 0.02 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.02 -0.02 -0.11 0.07 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.01 -0.00 -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 -0.00 -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 -0.00 -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 0.15 0.03 -0.09 0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.09 0.11 -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 -0.04 -0.08 0.04 0.01 -0.04 23 6 0.07 0.10 0.03 0.04 -0.09 0.05 0.00 -0.04 0.01 24 6 -0.04 -0.07 0.03 -0.05 0.02 0.18 -0.01 0.01 0.05 25 6 0.01 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 -0.04 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 0.01 34 1 0.01 0.00 0.01 -0.05 0.01 -0.01 0.10 -0.16 -0.04 35 1 -0.01 0.00 0.02 -0.01 -0.17 0.08 -0.14 0.23 0.08 36 1 0.20 0.75 0.26 -0.12 -0.30 -0.15 -0.12 -0.17 -0.05 37 1 0.19 0.24 0.06 0.20 -0.28 0.08 0.03 -0.11 -0.02 38 1 -0.01 -0.02 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 0.01 0.02 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.19 0.27 0.11 0.10 -0.25 0.23 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 0.07 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 0.00 -0.00 0.10 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.01 0.02 -0.04 -0.12 -0.19 0.11 0.29 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.23 -0.00 48 1 0.01 -0.01 -0.00 -0.03 0.27 0.11 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.1991 846.1310 850.6062 Red. masses -- 1.5239 1.6363 2.6387 Frc consts -- 0.6218 0.6902 1.1248 IR Inten -- 58.4534 19.8210 17.3668 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 0.01 -0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 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 0.01 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 0.06 -0.05 0.10 0.12 -0.11 0.19 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 0.00 -0.01 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.09 -0.04 0.06 0.04 -0.04 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 0.05 0.03 -0.10 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.01 0.04 0.04 -0.08 -0.04 0.06 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 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.05 0.05 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.02 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 0.05 -0.04 36 1 -0.01 0.00 -0.01 0.15 -0.05 0.16 0.27 -0.19 0.27 37 1 -0.01 -0.00 -0.00 0.30 0.51 0.09 -0.10 -0.36 -0.05 38 1 -0.00 -0.00 0.00 0.24 0.53 0.05 -0.20 -0.30 -0.16 39 1 0.01 -0.01 0.00 -0.18 -0.24 -0.07 0.08 0.43 0.04 40 1 -0.00 -0.00 -0.01 -0.14 -0.27 -0.01 0.15 0.37 0.14 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.01 -0.01 0.03 0.01 42 1 0.32 0.58 0.19 0.01 0.02 0.01 0.01 0.03 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.01 0.03 0.02 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.01 -0.03 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.00 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 -0.03 61 62 63 A A A Frequencies -- 864.3459 867.0097 874.4185 Red. masses -- 1.6348 1.7807 3.2142 Frc consts -- 0.7196 0.7886 1.4480 IR Inten -- 35.2566 51.9470 19.2821 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 2 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 -0.02 0.01 0.01 0.00 0.00 -0.00 0.06 -0.02 -0.04 4 8 0.04 -0.04 0.01 0.00 -0.00 0.00 -0.11 0.10 -0.04 5 7 -0.02 0.02 0.01 -0.00 0.00 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 0.00 0.00 -0.01 0.02 0.02 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 0.00 -0.03 -0.02 11 6 0.07 -0.12 -0.10 0.01 -0.01 -0.01 0.05 -0.07 -0.10 12 6 -0.04 0.05 0.00 0.00 0.00 -0.00 0.13 -0.13 -0.03 13 6 0.02 0.02 -0.06 -0.00 -0.00 -0.00 -0.02 -0.05 0.14 14 6 -0.01 -0.02 0.02 -0.00 -0.00 0.01 0.03 0.04 -0.03 15 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -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 0.01 -0.03 -0.02 0.05 -0.02 0.00 -0.02 0.05 18 6 0.00 0.01 -0.00 -0.04 -0.07 -0.04 -0.00 0.00 0.01 19 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 -0.00 20 6 -0.01 -0.01 -0.00 0.06 0.13 0.02 -0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.06 -0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.01 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.01 -0.00 -0.03 -0.09 -0.02 -0.00 0.00 0.00 25 6 0.01 0.01 -0.00 -0.03 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.01 -0.05 0.11 27 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.05 -0.06 0.09 28 6 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.01 0.03 29 6 0.01 -0.02 0.04 0.00 0.00 -0.00 -0.03 0.05 -0.11 30 6 0.02 -0.02 0.03 -0.00 0.00 -0.00 -0.06 0.05 -0.07 31 6 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.06 -0.01 0.01 0.01 -0.09 0.09 0.12 33 1 -0.39 0.60 0.60 -0.04 0.05 0.05 -0.26 0.42 0.37 34 1 -0.04 0.02 0.03 -0.00 -0.01 -0.00 0.09 -0.04 -0.08 35 1 -0.02 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.07 -0.06 36 1 -0.02 0.02 -0.03 -0.08 -0.04 -0.08 0.03 -0.03 0.06 37 1 -0.01 -0.01 -0.00 0.12 0.26 0.04 -0.01 -0.02 -0.00 38 1 -0.00 -0.01 0.00 0.15 0.27 0.07 -0.01 -0.02 -0.01 39 1 -0.02 -0.06 -0.01 0.30 0.56 0.11 -0.01 -0.00 -0.00 40 1 -0.02 -0.05 -0.01 0.25 0.49 0.08 -0.00 -0.00 0.00 41 1 -0.05 0.01 -0.00 -0.00 -0.01 -0.00 0.11 -0.04 0.03 42 1 -0.02 -0.01 0.04 -0.00 -0.00 -0.00 0.07 0.01 -0.12 43 1 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.12 0.06 0.04 44 1 -0.08 0.05 0.13 0.00 0.00 0.00 0.18 -0.22 -0.37 45 1 0.06 -0.06 -0.02 0.00 -0.00 -0.00 -0.14 0.12 0.02 46 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.06 0.03 47 1 0.00 -0.04 -0.06 0.00 -0.01 -0.01 -0.01 0.09 0.13 48 1 0.02 0.07 0.03 0.00 0.01 0.01 -0.05 -0.17 -0.08 64 65 66 A A A Frequencies -- 894.1041 910.2599 921.7340 Red. masses -- 1.4109 1.5626 5.0084 Frc consts -- 0.6645 0.7628 2.5071 IR Inten -- 10.6385 34.9372 6.3876 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 4 8 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 7 -0.01 0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.16 0.03 -0.21 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 10 6 0.08 -0.12 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.02 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 12 6 -0.01 0.00 0.01 0.00 -0.05 0.01 0.01 0.00 0.00 13 6 -0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.15 -0.07 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 -0.02 -0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.03 -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 -0.42 0.64 0.60 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.06 -0.10 -0.09 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 0.03 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.04 0.11 -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 0.25 0.11 0.21 0.05 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.02 0.04 0.04 43 1 0.01 -0.00 -0.01 0.00 -0.05 -0.03 0.01 -0.04 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.11 0.02 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.01 0.03 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.00 -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 -- 934.0101 958.3142 972.3655 Red. masses -- 2.8706 1.3791 5.9740 Frc consts -- 1.4754 0.7462 3.3279 IR Inten -- 36.0231 3.3611 18.1277 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 0.03 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.32 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.22 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.07 0.12 -0.01 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.06 0.09 15 6 -0.01 -0.01 -0.02 -0.00 -0.02 -0.01 -0.02 -0.08 -0.05 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 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 -0.01 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.04 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.05 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 -0.31 -0.26 0.06 33 1 0.00 0.04 0.01 0.01 -0.00 0.01 -0.15 -0.37 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.01 0.00 -0.08 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.01 0.09 0.14 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 0.02 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.07 0.13 0.07 -0.09 -0.15 0.03 42 1 -0.10 -0.13 0.13 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.22 0.06 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.10 -0.45 -0.03 -0.02 0.01 0.00 0.03 0.06 45 1 -0.39 0.30 0.21 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 -0.02 47 1 0.02 -0.06 -0.02 -0.00 -0.02 -0.02 0.01 -0.14 -0.10 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.03 -0.08 -0.06 70 71 72 A A A Frequencies -- 975.9418 982.3482 997.3549 Red. masses -- 3.5857 1.3310 1.3625 Frc consts -- 2.0122 0.7567 0.7985 IR Inten -- 4.5833 0.0225 0.2661 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.08 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 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 0.01 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 0.01 0.01 0.00 21 6 -0.01 -0.00 0.01 0.04 0.09 0.02 0.03 0.06 0.01 22 6 -0.00 -0.00 0.05 -0.05 -0.09 -0.02 -0.03 -0.06 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.05 -0.01 0.05 0.09 0.02 25 6 0.01 -0.01 -0.01 0.03 0.05 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 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 0.11 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.09 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 -0.25 -0.50 -0.07 -0.16 -0.31 -0.05 38 1 -0.00 -0.05 0.04 0.27 0.55 0.10 0.15 0.32 0.06 39 1 0.03 -0.05 -0.00 0.16 0.32 0.07 -0.25 -0.51 -0.10 40 1 0.03 0.02 -0.00 -0.16 -0.32 -0.06 0.26 0.55 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 0.11 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.08 -0.11 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 45 1 0.00 -0.16 -0.07 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1004.8675 1017.0245 1030.8354 Red. masses -- 2.7638 2.1835 3.0578 Frc consts -- 1.6443 1.3307 1.9144 IR Inten -- 29.7377 7.5115 13.6595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.14 0.05 -0.05 0.08 -0.04 0.05 -0.09 7 7 0.01 -0.03 0.04 -0.00 0.01 -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 -0.06 0.11 0.13 -0.07 -0.03 -0.01 14 6 -0.10 -0.02 -0.04 -0.08 0.05 0.00 0.00 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.03 16 6 0.01 -0.00 -0.02 -0.03 0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.03 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.03 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 0.02 0.18 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 -0.00 0.00 0.00 0.14 -0.05 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.02 0.16 26 6 -0.05 -0.05 -0.04 -0.00 -0.03 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.07 0.00 0.00 0.00 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 -0.27 -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 0.03 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 -0.39 40 1 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.38 0.15 0.12 41 1 -0.14 -0.19 0.14 0.06 -0.03 -0.23 0.03 0.03 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.10 -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 -0.20 -0.22 -0.16 -0.35 -0.13 -0.04 -0.04 0.05 47 1 -0.10 0.19 -0.02 -0.10 0.41 0.30 0.00 0.11 0.14 48 1 -0.12 0.26 0.13 -0.24 -0.16 -0.09 -0.05 -0.16 -0.08 76 77 78 A A A Frequencies -- 1033.6400 1056.4703 1073.2264 Red. masses -- 3.3094 2.6518 2.6189 Frc consts -- 2.0832 1.7439 1.7773 IR Inten -- 68.3410 38.4912 92.2759 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 -0.02 0.01 -0.01 0.00 5 7 0.01 0.01 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 6 7 0.09 -0.12 0.20 -0.02 0.03 -0.05 -0.00 0.01 -0.01 7 7 -0.03 0.02 -0.04 0.02 0.00 0.01 0.00 0.00 0.00 8 7 -0.03 0.00 0.01 0.01 0.01 -0.04 -0.16 0.00 0.13 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.05 0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 11 6 -0.00 0.13 -0.14 0.00 -0.07 0.08 0.00 -0.02 0.02 12 6 -0.03 -0.06 0.07 -0.02 0.04 -0.08 0.01 -0.02 -0.04 13 6 0.12 0.09 -0.02 0.13 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.04 -0.04 -0.03 -0.02 -0.05 -0.01 -0.08 -0.02 15 6 -0.04 -0.01 0.07 -0.03 -0.02 0.08 -0.03 0.03 0.01 16 6 0.04 0.01 -0.06 0.04 0.01 -0.09 0.14 0.01 -0.10 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.08 -0.00 -0.05 18 6 0.01 -0.01 0.03 0.02 -0.03 0.07 -0.05 0.03 -0.06 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.07 -0.02 -0.07 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.03 0.01 -0.01 0.04 23 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 24 6 0.05 -0.02 -0.06 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.01 0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.01 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.02 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.12 0.27 -0.20 -0.06 -0.16 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.05 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.04 0.03 0.01 -0.18 -0.15 -0.16 0.26 36 1 -0.01 0.01 -0.02 -0.24 0.10 -0.09 0.65 -0.29 0.22 37 1 0.02 0.03 -0.22 0.00 0.03 -0.13 0.01 -0.06 0.18 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 -0.22 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 0.05 -0.01 -0.18 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.07 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.06 -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 0.06 -0.13 0.03 0.14 0.13 47 1 -0.01 -0.16 -0.23 -0.02 -0.15 -0.25 0.03 -0.06 0.01 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 -- 1096.6367 1111.1875 1123.2521 Red. masses -- 3.2289 2.1387 1.9283 Frc consts -- 2.2879 1.5559 1.4334 IR Inten -- 56.9669 12.6649 3.0655 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.01 -0.00 -0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.18 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.04 -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 0.04 0.03 -0.01 0.04 0.01 -0.01 0.04 27 6 -0.06 0.05 -0.02 -0.06 0.04 -0.04 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.04 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.03 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 -0.00 -0.00 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.10 0.03 0.02 35 1 0.03 -0.10 -0.18 -0.00 0.13 -0.20 -0.06 -0.09 0.38 36 1 0.10 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.03 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 -0.02 0.03 41 1 -0.05 0.02 -0.08 0.02 0.07 -0.14 0.11 0.04 -0.28 42 1 0.41 -0.22 -0.00 0.43 -0.25 0.00 0.41 -0.23 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.20 -0.14 0.02 0.17 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 0.09 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 -- 1141.0060 1143.5975 1162.5232 Red. masses -- 1.4157 1.5407 2.0375 Frc consts -- 1.0859 1.1872 1.6224 IR Inten -- 25.6784 103.1358 46.2413 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 0.00 -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 0.07 -0.09 8 7 -0.01 -0.01 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.01 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.16 11 6 -0.00 -0.01 0.01 0.00 -0.03 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.02 0.01 0.01 -0.02 0.06 -0.02 0.03 0.03 14 6 -0.01 0.02 -0.01 -0.02 -0.00 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.00 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 0.01 -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 0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.01 0.00 -0.01 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.02 0.02 0.02 -0.10 0.00 -0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.01 -0.00 -0.01 0.07 -0.03 -0.04 0.02 -0.01 -0.01 29 6 0.00 -0.00 -0.01 0.04 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.00 0.00 0.01 -0.05 0.01 0.05 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.01 -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 -0.02 0.01 -0.04 -0.08 0.05 -0.48 -0.35 0.04 34 1 0.05 -0.02 -0.00 0.13 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.01 0.01 -0.05 -0.06 -0.04 0.10 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 -0.19 0.13 -0.33 0.02 -0.02 0.03 0.00 -0.00 0.01 38 1 0.39 -0.21 0.14 -0.06 0.03 -0.03 -0.00 0.00 0.00 39 1 -0.19 0.17 -0.43 0.02 -0.02 0.06 0.00 -0.00 0.00 40 1 0.47 -0.25 0.14 -0.08 0.05 -0.02 0.01 -0.00 -0.00 41 1 -0.05 0.00 0.09 -0.26 0.01 0.41 -0.05 -0.00 0.07 42 1 0.01 -0.00 -0.01 0.32 -0.16 -0.06 -0.01 0.01 0.00 43 1 -0.03 0.00 0.06 -0.34 0.01 0.55 -0.03 0.00 0.05 44 1 -0.03 -0.03 -0.01 -0.10 -0.13 -0.03 -0.05 -0.03 0.01 45 1 0.04 0.04 0.01 0.14 0.15 0.05 -0.04 -0.06 -0.03 46 1 -0.00 -0.03 -0.05 -0.03 -0.05 0.01 0.03 0.06 0.01 47 1 -0.01 0.01 -0.03 -0.00 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.01 0.05 0.02 -0.03 -0.04 -0.02 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1169.7392 1183.1808 1199.1825 Red. masses -- 2.7383 2.3601 1.4419 Frc consts -- 2.2075 1.9466 1.2216 IR Inten -- 30.5210 190.0410 20.7863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.04 0.05 -0.02 0.02 0.02 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.04 -0.02 -0.04 -0.00 0.00 0.00 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 -0.03 0.01 -0.01 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.02 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 -0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.01 0.02 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 -0.00 0.00 -0.00 -0.00 28 6 -0.07 0.02 0.04 0.09 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 30 6 0.01 -0.01 -0.00 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.06 0.02 0.04 0.19 -0.08 -0.09 -0.00 0.00 0.00 32 1 0.01 -0.10 0.12 -0.01 -0.01 -0.00 -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 -0.13 0.05 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.00 35 1 -0.26 -0.08 0.39 -0.04 0.01 0.13 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.19 -0.09 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 0.55 -0.28 0.06 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.14 0.48 40 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.29 0.14 0.01 41 1 0.11 0.01 -0.14 -0.36 0.05 0.50 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.01 -0.50 0.25 0.08 0.01 -0.00 -0.00 43 1 0.15 -0.00 -0.23 0.06 0.03 -0.18 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.05 0.06 0.12 0.04 0.01 0.01 0.01 45 1 0.06 0.15 0.10 -0.09 -0.21 -0.06 -0.01 -0.02 -0.01 46 1 -0.14 -0.32 -0.06 -0.04 -0.08 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.08 0.08 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 -- 1212.6213 1220.4545 1231.7179 Red. masses -- 2.2272 2.1256 2.0941 Frc consts -- 1.9296 1.8654 1.8719 IR Inten -- 44.2360 1.8120 1.6994 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 -0.08 0.05 -0.11 -0.02 0.01 -0.02 0.00 -0.00 0.00 6 7 0.03 -0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 -0.00 7 7 0.04 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.02 -0.01 0.03 9 7 -0.00 0.00 -0.00 0.04 -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 -0.02 0.01 0.00 0.00 -0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 0.01 -0.01 0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.00 -0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 0.07 -0.04 0.04 18 6 0.02 -0.00 -0.01 -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 0.06 -0.04 0.02 0.06 -0.04 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 -0.10 0.07 -0.08 -0.14 0.10 -0.14 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 0.02 -0.00 -0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 -0.01 -0.01 0.06 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 27 6 -0.03 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.03 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 0.03 -0.01 -0.03 0.01 -0.01 -0.01 -0.01 0.00 0.00 31 6 0.12 -0.04 -0.06 0.03 -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 -0.27 0.14 -0.05 -0.07 0.03 0.00 0.01 -0.00 34 1 -0.28 0.11 0.02 -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 -0.04 -0.02 0.04 36 1 -0.18 0.09 -0.08 0.52 -0.25 0.25 -0.47 0.22 -0.23 37 1 -0.02 0.02 -0.04 0.13 -0.10 0.21 0.22 -0.19 0.50 38 1 0.09 -0.05 0.03 -0.24 0.14 -0.10 0.04 -0.03 0.02 39 1 0.05 -0.04 0.11 -0.14 0.12 -0.28 0.08 -0.07 0.18 40 1 -0.09 0.04 -0.02 0.35 -0.19 0.11 0.37 -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 -0.04 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 -0.10 -0.34 -0.25 -0.01 -0.07 -0.06 -0.00 0.01 0.01 45 1 0.16 0.48 0.21 0.03 0.10 0.05 -0.00 -0.02 -0.01 46 1 0.03 0.05 0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 47 1 0.00 -0.05 -0.04 0.01 -0.02 0.01 -0.01 0.01 -0.01 48 1 0.04 0.01 0.01 0.02 -0.02 -0.01 -0.00 0.02 0.01 91 92 93 A A A Frequencies -- 1236.1165 1255.5982 1263.8873 Red. masses -- 1.6996 4.7156 1.6039 Frc consts -- 1.5301 4.3801 1.5096 IR Inten -- 27.4847 5.8034 50.8706 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 -0.05 0.00 -0.00 0.01 3 9 0.00 -0.00 -0.00 -0.09 0.03 0.06 -0.04 0.02 0.02 4 8 0.00 0.00 -0.00 0.04 -0.00 -0.01 0.00 0.00 -0.00 5 7 -0.12 -0.06 -0.02 -0.07 0.01 -0.06 0.01 -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 -0.06 0.03 -0.08 0.02 0.01 0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.03 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.06 0.03 -0.12 0.04 -0.02 -0.01 14 6 -0.00 -0.00 -0.00 0.05 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -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 -0.01 -0.07 0.22 -0.10 0.04 0.06 27 6 -0.00 0.00 0.00 0.05 -0.02 -0.01 0.02 -0.02 0.02 28 6 -0.01 0.00 0.00 0.23 -0.08 -0.16 0.13 -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 -0.16 0.11 -0.05 -0.01 0.01 -0.02 31 6 0.01 -0.00 -0.01 -0.13 -0.01 0.23 -0.02 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 0.02 -0.01 34 1 -0.03 0.01 0.00 -0.35 0.14 -0.00 -0.14 0.06 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 -0.01 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 -0.00 -0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.11 -0.03 0.27 0.33 -0.02 -0.50 42 1 -0.01 0.00 0.01 0.10 -0.01 -0.12 -0.37 0.21 0.00 43 1 -0.00 -0.00 0.02 0.10 0.13 -0.54 -0.32 0.01 0.51 44 1 0.02 -0.02 -0.01 0.03 -0.07 -0.10 -0.01 0.02 0.02 45 1 0.06 0.10 0.02 -0.02 0.18 0.08 0.00 -0.05 -0.02 46 1 -0.00 0.00 0.00 0.03 0.06 0.00 -0.02 -0.05 -0.01 47 1 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.00 0.04 0.02 48 1 0.00 -0.00 -0.00 0.05 0.01 0.00 -0.03 -0.00 -0.00 94 95 96 A A A Frequencies -- 1299.1122 1307.5984 1321.3292 Red. masses -- 4.7046 3.0443 1.6139 Frc consts -- 4.6781 3.0668 1.6602 IR Inten -- 23.5569 50.0241 4.5854 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 -0.02 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.09 -0.02 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.08 0.09 -0.15 0.02 0.00 0.01 8 7 0.02 0.04 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 0.22 -0.02 0.17 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.05 -0.01 0.04 -0.02 -0.01 -0.00 12 6 -0.00 -0.01 -0.01 0.05 0.01 -0.00 0.00 -0.03 -0.02 13 6 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.05 0.02 14 6 -0.00 -0.02 0.04 -0.01 -0.02 -0.00 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.03 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 -0.05 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.05 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.03 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 0.06 32 1 0.01 0.01 -0.00 0.46 0.60 -0.33 -0.02 -0.03 0.01 33 1 0.01 0.01 -0.00 0.21 0.16 -0.01 -0.03 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.05 0.08 0.02 0.43 0.70 0.25 36 1 0.13 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.07 0.10 -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 -0.02 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 0.53 -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 0.19 0.07 0.11 0.17 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.07 0.02 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.02 0.00 -0.03 0.13 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.8651 1330.1170 1340.0615 Red. masses -- 2.6498 4.6312 2.5805 Frc consts -- 2.7445 4.8276 2.7302 IR Inten -- 9.9547 2.3893 4.4860 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.00 -0.01 5 7 -0.02 0.00 -0.01 0.13 0.00 0.07 0.16 0.04 0.07 6 7 0.01 -0.00 0.01 -0.05 0.01 -0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 -0.11 -0.03 -0.05 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 0.00 -0.03 0.03 -0.03 -0.05 0.03 11 6 -0.01 -0.01 -0.00 0.09 0.03 0.03 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 -0.05 0.02 -0.01 -0.07 -0.03 -0.02 13 6 -0.00 0.02 0.00 0.03 -0.05 -0.00 -0.05 0.03 -0.01 14 6 -0.03 -0.02 -0.03 0.03 0.05 0.03 -0.01 -0.02 -0.04 15 6 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 0.02 16 6 0.00 0.00 -0.01 0.01 -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 0.00 -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 0.08 -0.04 -0.03 0.01 -0.00 -0.00 -0.01 0.00 -0.00 23 6 -0.16 0.04 0.20 -0.03 0.01 0.03 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 0.00 -0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.18 0.12 -0.03 0.06 -0.04 0.02 27 6 -0.00 0.00 0.00 0.10 0.01 -0.18 -0.03 -0.01 0.06 28 6 -0.00 0.00 -0.00 0.07 -0.09 0.17 -0.02 0.04 -0.08 29 6 0.00 -0.00 -0.00 -0.17 0.10 -0.01 0.05 -0.03 0.00 30 6 -0.00 -0.00 0.00 0.08 0.01 -0.16 -0.04 -0.00 0.06 31 6 -0.00 0.00 -0.00 0.09 -0.11 0.19 -0.03 0.03 -0.06 32 1 -0.00 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.01 -0.02 33 1 -0.03 -0.02 0.00 0.17 0.10 0.01 0.16 0.06 0.05 34 1 0.02 -0.01 -0.01 -0.05 0.02 0.01 -0.30 0.13 0.00 35 1 0.11 0.24 0.19 -0.20 -0.34 -0.22 0.13 0.28 0.24 36 1 -0.15 0.05 -0.03 -0.02 0.01 -0.00 0.02 -0.01 0.00 37 1 0.13 -0.12 0.35 0.04 -0.04 0.11 0.02 -0.02 0.05 38 1 0.32 -0.15 0.00 0.10 -0.05 0.01 0.06 -0.03 0.01 39 1 -0.11 0.14 -0.44 -0.03 0.04 -0.12 -0.01 0.02 -0.05 40 1 -0.39 0.19 -0.07 -0.11 0.06 -0.02 -0.04 0.02 -0.01 41 1 0.00 -0.00 -0.00 -0.07 0.01 0.09 0.01 -0.01 0.01 42 1 -0.00 0.00 0.00 0.17 -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 0.06 0.08 0.03 -0.31 -0.37 -0.11 -0.34 -0.42 -0.11 45 1 -0.03 -0.01 -0.00 0.21 0.12 0.05 0.28 0.36 0.14 46 1 -0.01 -0.06 -0.06 0.01 0.08 0.06 0.00 -0.06 -0.07 47 1 -0.02 0.05 -0.02 0.02 -0.06 0.01 -0.03 0.06 -0.02 48 1 -0.05 0.03 0.03 0.06 -0.03 -0.03 -0.05 0.03 0.03 100 101 102 A A A Frequencies -- 1348.3031 1376.5005 1382.0661 Red. masses -- 1.9544 1.5194 1.4012 Frc consts -- 2.0933 1.6961 1.5770 IR Inten -- 3.4378 23.6647 13.7433 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 0.02 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 -0.02 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.04 0.08 0.04 -0.06 -0.10 -0.05 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.04 0.01 -0.13 0.03 0.04 -0.06 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 -0.05 -0.00 0.07 -0.02 -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 -0.02 -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 -0.01 -0.01 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.01 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 0.07 -0.04 34 1 -0.10 0.05 0.01 0.24 -0.09 0.00 0.03 -0.01 0.00 35 1 0.04 -0.06 -0.27 -0.20 -0.01 0.70 -0.26 -0.21 0.36 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.13 0.41 0.01 -0.01 0.02 0.00 -0.00 0.00 38 1 0.49 -0.26 0.09 0.09 -0.04 0.01 0.02 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.00 0.01 -0.02 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.00 0.01 -0.04 42 1 0.02 -0.01 0.00 -0.04 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 0.07 0.03 -0.14 -0.27 -0.21 0.23 0.44 0.30 45 1 -0.02 -0.01 -0.01 -0.10 -0.36 -0.12 0.20 0.51 0.17 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.17 0.01 -0.02 -0.12 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 -- 1391.3891 1406.7366 1427.5695 Red. masses -- 3.0177 1.2113 2.3118 Frc consts -- 3.4421 1.4123 2.7759 IR Inten -- 26.6616 8.0877 6.9559 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.05 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.12 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 -0.14 -0.17 0.08 -0.01 -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 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.08 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.00 -0.00 -0.11 -0.07 0.01 -0.00 -0.01 16 6 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.10 -0.03 -0.08 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.14 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.05 -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 0.23 -0.26 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.22 -0.39 0.27 -0.00 -0.01 0.01 0.09 0.07 -0.02 34 1 0.24 -0.10 -0.00 -0.02 0.00 -0.00 0.60 -0.27 -0.01 35 1 -0.03 -0.04 -0.01 -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 -0.07 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.32 0.20 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.06 -0.09 44 1 0.25 0.35 0.16 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 0.03 -0.05 -0.04 -0.20 0.40 0.37 0.01 0.00 0.01 48 1 -0.00 -0.06 -0.02 0.01 0.53 0.13 -0.08 0.03 0.00 106 107 108 A A A Frequencies -- 1437.6402 1451.9452 1473.6408 Red. masses -- 3.0305 2.3025 2.0012 Frc consts -- 3.6904 2.8599 2.5605 IR Inten -- 26.0558 85.2812 110.8964 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.04 -0.00 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.12 0.09 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.03 -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 0.03 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.00 -0.11 0.01 -0.00 -0.01 0.01 -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 0.03 -0.02 0.01 28 6 0.00 -0.02 0.04 0.00 0.03 -0.10 0.01 0.02 -0.06 29 6 0.02 -0.01 -0.02 -0.06 0.02 0.05 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.04 -0.02 0.00 0.03 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.02 -0.11 0.10 0.02 0.10 -0.10 33 1 -0.00 -0.00 -0.00 0.17 0.10 0.01 -0.14 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.54 -0.24 -0.00 0.57 -0.26 -0.01 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.07 0.07 -0.04 36 1 0.11 -0.05 0.06 0.02 -0.01 -0.00 -0.00 0.00 -0.02 37 1 0.04 -0.11 0.49 0.01 -0.01 0.05 -0.00 -0.00 0.01 38 1 -0.33 0.15 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.03 -0.10 0.47 0.00 -0.01 0.04 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.04 0.02 0.01 -0.03 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.04 0.07 0.03 -0.03 0.01 42 1 -0.09 0.06 -0.02 0.21 -0.13 0.04 0.11 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.03 0.04 0.01 -0.02 0.03 44 1 -0.02 -0.03 -0.00 0.27 0.22 -0.38 -0.21 -0.20 0.22 45 1 -0.01 -0.01 -0.00 0.27 -0.20 0.03 0.03 0.50 0.12 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.13 47 1 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.02 -0.07 48 1 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.15 0.04 0.01 109 110 111 A A A Frequencies -- 1486.6216 1488.0019 1491.1854 Red. masses -- 1.3569 1.1094 1.0824 Frc consts -- 1.7669 1.4472 1.4181 IR Inten -- 11.2168 3.9032 28.7089 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 5 7 -0.05 -0.07 0.05 0.01 0.00 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.04 -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 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.01 -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 -0.01 -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 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.01 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.02 0.11 -0.11 -0.00 -0.01 0.01 0.00 0.00 -0.00 33 1 -0.08 -0.03 -0.03 0.01 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.07 0.04 0.01 0.05 -0.02 0.00 0.08 -0.03 0.00 35 1 -0.01 0.00 0.02 -0.03 0.02 0.13 0.05 0.08 -0.05 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.01 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.02 40 1 0.02 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.02 -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 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 43 1 0.03 0.00 -0.05 -0.01 -0.00 0.03 -0.00 -0.00 0.00 44 1 0.24 0.16 -0.55 -0.05 -0.04 0.09 -0.02 -0.02 0.02 45 1 0.70 -0.13 0.05 -0.10 0.05 0.00 -0.01 0.04 0.01 46 1 -0.06 -0.07 0.00 -0.34 -0.39 0.12 0.15 0.09 -0.54 47 1 0.06 -0.07 0.09 0.35 -0.39 0.42 -0.04 0.16 0.41 48 1 0.06 0.06 0.01 0.24 0.38 0.08 0.66 -0.13 -0.04 112 113 114 A A A Frequencies -- 1498.3394 1506.0463 1531.4413 Red. masses -- 3.0549 2.9675 6.3355 Frc consts -- 4.0409 3.9657 8.7545 IR Inten -- 4.8775 275.3170 45.1269 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 -0.00 0.00 -0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 -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 -0.08 0.07 -0.13 -0.00 0.00 0.00 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 0.23 -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 -0.00 0.00 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.03 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.00 -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 -0.00 0.00 0.01 -0.09 0.09 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.03 -0.03 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.02 0.03 -0.01 34 1 0.13 -0.06 0.00 0.06 -0.03 0.01 -0.08 0.05 -0.00 35 1 0.01 -0.00 0.09 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.16 -0.13 0.22 -0.00 0.00 -0.00 -0.00 -0.04 0.10 37 1 0.09 -0.09 0.20 -0.00 0.00 -0.00 0.02 -0.02 0.03 38 1 0.28 -0.15 0.07 -0.00 0.00 -0.00 0.17 -0.09 -0.01 39 1 0.15 -0.12 0.23 -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 0.06 -0.03 0.01 0.13 0.02 0.02 -0.04 45 1 -0.03 0.09 0.02 -0.14 -0.00 -0.02 0.01 -0.08 -0.02 46 1 0.18 0.18 -0.24 -0.02 -0.03 0.01 -0.07 -0.05 0.15 47 1 -0.16 0.20 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.07 -0.25 -0.06 0.03 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.2224 1552.1748 1591.2889 Red. masses -- 3.6550 3.4251 6.7392 Frc consts -- 5.1020 4.8620 10.0545 IR Inten -- 104.9057 22.0043 0.4418 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -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 0.12 0.20 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.24 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 0.01 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 0.09 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 -0.01 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.21 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.42 0.39 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.43 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -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 -0.44 0.22 -0.14 0.17 38 1 0.00 -0.00 -0.00 -0.38 0.21 -0.12 0.26 -0.17 0.18 39 1 0.00 -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 0.15 -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 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.14 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.16 -0.02 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 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 -- 1622.2508 1642.7670 1659.6757 Red. masses -- 6.9636 5.6703 8.1507 Frc consts -- 10.7974 9.0159 13.2278 IR Inten -- 15.6840 146.0956 2.0617 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 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.13 0.12 -0.00 0.00 -0.00 26 6 -0.29 0.14 0.05 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.24 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.10 -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 -0.05 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 0.04 -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 0.01 -0.00 0.00 0.00 -0.13 0.00 0.20 43 1 -0.02 0.09 -0.24 -0.00 0.00 0.00 -0.28 0.07 0.26 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 45 1 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2317.0837 3045.3616 3091.0105 Red. masses -- 12.6808 1.0342 1.0840 Frc consts -- 40.1126 5.6512 6.1020 IR Inten -- 293.6003 28.1178 0.6039 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 0.74 -0.55 0.20 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.13 0.10 -0.05 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.12 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.09 -0.16 0.11 -0.03 47 1 -0.00 -0.00 -0.00 0.52 0.32 -0.12 -0.10 -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 -- 3098.4856 3112.8260 3124.9292 Red. masses -- 1.0601 1.1023 1.1025 Frc consts -- 5.9963 6.2929 6.3432 IR Inten -- 13.8140 34.4227 22.9233 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 0.11 -0.04 0.08 -0.06 0.02 0.18 -0.14 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.55 0.41 -0.19 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.07 -0.21 0.63 0.00 0.00 -0.02 0.00 0.01 -0.02 46 1 0.05 -0.04 0.01 0.17 -0.14 0.05 0.62 -0.46 0.11 47 1 0.04 0.02 -0.01 0.62 0.39 -0.14 0.14 0.10 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.17 -0.59 -0.01 -0.15 0.52 127 128 129 A A A Frequencies -- 3151.2384 3190.4664 3195.2116 Red. masses -- 1.1072 1.0885 1.0902 Frc consts -- 6.4777 6.5278 6.5579 IR Inten -- 3.1702 6.0669 2.4220 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 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.67 -0.29 -0.31 -0.06 0.03 0.03 38 1 -0.00 -0.00 0.00 -0.11 -0.05 0.58 0.01 0.01 -0.08 39 1 0.00 -0.00 -0.00 0.08 -0.03 -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 -- 3201.4091 3205.0005 3213.3659 Red. masses -- 1.0896 1.0954 1.0964 Frc consts -- 6.5798 6.6297 6.6701 IR Inten -- 1.9701 6.4636 0.1001 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 -0.01 0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.50 0.21 0.23 0.00 -0.00 -0.00 38 1 -0.00 -0.00 0.00 -0.15 -0.07 0.78 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 -0.57 -0.00 -0.00 0.00 -0.09 -0.21 0.77 43 1 0.58 -0.44 0.34 -0.00 0.00 -0.00 0.43 -0.32 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 -- 3214.3891 3230.4067 3246.7559 Red. masses -- 1.0937 1.0911 1.0971 Frc consts -- 6.6578 6.7086 6.8137 IR Inten -- 1.3277 11.3449 3.5328 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.11 0.47 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 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.31 0.13 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.18 -0.08 0.90 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.55 0.42 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3258.8739 3259.0549 3566.3274 Red. masses -- 1.0953 1.1004 1.0677 Frc consts -- 6.8534 6.8865 8.0010 IR Inten -- 6.6798 1.4847 785.9104 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 -0.15 -0.02 -0.08 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.01 0.59 -0.32 0.72 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.15 -0.49 0.86 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.50 -0.16 0.85 -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 -- 7993.37493******************** X 0.07681 0.96873 -0.23592 Y -0.51939 0.24085 0.81989 Z 0.85108 0.05956 0.52165 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01084 0.00339 0.00311 Rotational constants (GHZ): 0.22578 0.07059 0.06484 Zero-point vibrational energy 933786.6 (Joules/Mol) 223.18035 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.36 28.76 36.18 47.21 48.96 (Kelvin) 67.14 84.75 95.92 111.89 126.62 154.54 204.95 214.06 225.82 243.91 266.28 293.25 313.04 324.60 361.65 392.76 405.61 408.78 417.86 452.78 487.34 542.41 557.28 566.84 580.43 585.91 631.41 667.15 676.55 693.48 770.79 777.45 818.13 821.37 828.18 837.64 866.60 898.41 915.44 933.36 950.28 958.31 992.47 1006.53 1020.38 1058.61 1060.15 1086.79 1099.75 1111.36 1120.30 1130.47 1197.35 1217.39 1223.83 1243.60 1247.43 1258.09 1286.42 1309.66 1326.17 1343.83 1378.80 1399.02 1404.16 1413.38 1434.97 1445.78 1463.27 1483.14 1487.18 1520.03 1544.13 1577.82 1598.75 1616.11 1641.65 1645.38 1672.61 1682.99 1702.33 1725.36 1744.69 1755.96 1772.17 1778.50 1806.53 1818.45 1869.13 1881.34 1901.10 1907.62 1913.74 1928.05 1939.91 1980.48 1988.48 2001.90 2023.98 2053.95 2068.44 2089.03 2120.24 2138.92 2140.90 2145.48 2155.78 2166.86 2203.40 2214.60 2233.23 2289.51 2334.06 2363.58 2387.90 3333.77 4381.60 4447.27 4458.03 4478.66 4496.08 4533.93 4590.37 4597.20 4606.11 4611.28 4623.32 4624.79 4647.83 4671.36 4688.79 4689.05 5131.15 Zero-point correction= 0.355661 (Hartree/Particle) Thermal correction to Energy= 0.382344 Thermal correction to Enthalpy= 0.383288 Thermal correction to Gibbs Free Energy= 0.294918 Sum of electronic and zero-point Energies= -1795.469166 Sum of electronic and thermal Energies= -1795.442482 Sum of electronic and thermal Enthalpies= -1795.441538 Sum of electronic and thermal Free Energies= -1795.529909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.924 102.188 185.991 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.984 Vibrational 238.147 96.227 104.892 Vibration 1 0.593 1.987 7.421 Vibration 2 0.593 1.986 6.635 Vibration 3 0.593 1.985 6.180 Vibration 4 0.594 1.983 5.652 Vibration 5 0.594 1.983 5.579 Vibration 6 0.595 1.979 4.954 Vibration 7 0.596 1.974 4.494 Vibration 8 0.598 1.970 4.249 Vibration 9 0.599 1.964 3.947 Vibration 10 0.601 1.958 3.704 Vibration 11 0.606 1.943 3.315 Vibration 12 0.616 1.911 2.771 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.895 2.586 Vibration 15 0.625 1.880 2.441 Vibration 16 0.631 1.860 2.277 Vibration 17 0.639 1.834 2.098 Vibration 18 0.646 1.814 1.979 Vibration 19 0.650 1.802 1.914 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 1.509 Vibration 24 0.686 1.692 1.471 Vibration 25 0.702 1.646 1.338 Vibration 26 0.719 1.598 1.218 Vibration 27 0.748 1.519 1.051 Vibration 28 0.756 1.497 1.010 Vibration 29 0.761 1.483 0.985 Vibration 30 0.769 1.463 0.950 Vibration 31 0.772 1.455 0.936 Vibration 32 0.799 1.385 0.830 Vibration 33 0.821 1.331 0.755 Vibration 34 0.827 1.316 0.737 Vibration 35 0.838 1.290 0.705 Vibration 36 0.891 1.171 0.575 Vibration 37 0.895 1.161 0.565 Vibration 38 0.925 1.099 0.507 Vibration 39 0.927 1.094 0.503 Vibration 40 0.932 1.084 0.494 Vibration 41 0.939 1.070 0.481 Vibration 42 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.222503-135 -135.652664 -312.351802 Total V=0 0.870320D+28 27.939679 64.333489 Vib (Bot) 0.229429-151 -151.639351 -349.162510 Vib (Bot) 1 0.153952D+02 1.187386 2.734058 Vib (Bot) 2 0.103612D+02 1.015410 2.338069 Vib (Bot) 3 0.823666D+01 0.915751 2.108594 Vib (Bot) 4 0.630872D+01 0.799942 1.841934 Vib (Bot) 5 0.608251D+01 0.784083 1.805417 Vib (Bot) 6 0.443108D+01 0.646510 1.488643 Vib (Bot) 7 0.350621D+01 0.544838 1.254537 Vib (Bot) 8 0.309481D+01 0.490633 1.129725 Vib (Bot) 9 0.264917D+01 0.423110 0.974248 Vib (Bot) 10 0.233717D+01 0.368690 0.848941 Vib (Bot) 11 0.190780D+01 0.280533 0.645950 Vib (Bot) 12 0.142648D+01 0.154266 0.355210 Vib (Bot) 13 0.136338D+01 0.134618 0.309969 Vib (Bot) 14 0.128925D+01 0.110338 0.254063 Vib (Bot) 15 0.118895D+01 0.075162 0.173067 Vib (Bot) 16 0.108334D+01 0.034764 0.080047 Vib (Bot) 17 0.976872D+00 -0.010162 -0.023400 Vib (Bot) 18 0.910058D+00 -0.040931 -0.094247 Vib (Bot) 19 0.874664D+00 -0.058159 -0.133916 Vib (Bot) 20 0.775961D+00 -0.110160 -0.253653 Vib (Bot) 21 0.706885D+00 -0.150651 -0.346887 Vib (Bot) 22 0.681305D+00 -0.166659 -0.383746 Vib (Bot) 23 0.675218D+00 -0.170556 -0.392719 Vib (Bot) 24 0.658296D+00 -0.181579 -0.418101 Vib (Bot) 25 0.599222D+00 -0.222412 -0.512123 Vib (Bot) 26 0.548639D+00 -0.260714 -0.600315 Vib (Bot) 27 0.480605D+00 -0.318212 -0.732710 Vib (Bot) 28 0.464393D+00 -0.333114 -0.767024 Vib (Bot) 29 0.454396D+00 -0.342565 -0.788786 Vib (Bot) 30 0.440706D+00 -0.355852 -0.819378 Vib (Bot) 31 0.435355D+00 -0.361156 -0.831593 Vib (Bot) 32 0.394275D+00 -0.404201 -0.930708 Vib (Bot) 33 0.365687D+00 -0.436890 -1.005977 Vib (Bot) 34 0.358640D+00 -0.445341 -1.025435 Vib (Bot) 35 0.346394D+00 -0.460430 -1.060179 Vib (Bot) 36 0.296930D+00 -0.527347 -1.214261 Vib (Bot) 37 0.293104D+00 -0.532978 -1.227228 Vib (Bot) 38 0.271026D+00 -0.566989 -1.305541 Vib (Bot) 39 0.269359D+00 -0.569669 -1.311711 Vib (Bot) 40 0.265891D+00 -0.575296 -1.324669 Vib (Bot) 41 0.261164D+00 -0.583087 -1.342608 Vib (Bot) 42 0.247316D+00 -0.606747 -1.397087 Vib (V=0) 0.897412D+12 11.952992 27.522781 Vib (V=0) 1 0.159034D+02 1.201489 2.766530 Vib (V=0) 2 0.108733D+02 1.036360 2.386307 Vib (V=0) 3 0.875182D+01 0.942098 2.169261 Vib (V=0) 4 0.682851D+01 0.834326 1.921106 Vib (V=0) 5 0.660302D+01 0.819743 1.887527 Vib (V=0) 6 0.495920D+01 0.695412 1.601245 Vib (V=0) 7 0.404169D+01 0.606563 1.396662 Vib (V=0) 8 0.363494D+01 0.560497 1.290592 Vib (V=0) 9 0.319595D+01 0.504599 1.161883 Vib (V=0) 10 0.289006D+01 0.460906 1.061276 Vib (V=0) 11 0.247223D+01 0.393089 0.905121 Vib (V=0) 12 0.201157D+01 0.303535 0.698916 Vib (V=0) 13 0.195218D+01 0.290519 0.668944 Vib (V=0) 14 0.188281D+01 0.274807 0.632767 Vib (V=0) 15 0.178980D+01 0.252805 0.582105 Vib (V=0) 16 0.169316D+01 0.228697 0.526594 Vib (V=0) 17 0.159740D+01 0.203413 0.468375 Vib (V=0) 18 0.153837D+01 0.187060 0.430721 Vib (V=0) 19 0.150749D+01 0.178255 0.410446 Vib (V=0) 20 0.142310D+01 0.153236 0.352838 Vib (V=0) 21 0.136584D+01 0.135401 0.311773 Vib (V=0) 22 0.134509D+01 0.128751 0.296460 Vib (V=0) 23 0.134019D+01 0.127166 0.292812 Vib (V=0) 24 0.132665D+01 0.122757 0.282658 Vib (V=0) 25 0.128043D+01 0.107355 0.247194 Vib (V=0) 26 0.124230D+01 0.094225 0.216962 Vib (V=0) 27 0.119353D+01 0.076833 0.176913 Vib (V=0) 28 0.118239D+01 0.072762 0.167541 Vib (V=0) 29 0.117563D+01 0.070271 0.161804 Vib (V=0) 30 0.116650D+01 0.066884 0.154007 Vib (V=0) 31 0.116297D+01 0.065570 0.150980 Vib (V=0) 32 0.113675D+01 0.055666 0.128175 Vib (V=0) 33 0.111946D+01 0.049007 0.112844 Vib (V=0) 34 0.111532D+01 0.047401 0.109144 Vib (V=0) 35 0.110827D+01 0.044644 0.102797 Vib (V=0) 36 0.108152D+01 0.034035 0.078369 Vib (V=0) 37 0.107958D+01 0.033254 0.076570 Vib (V=0) 38 0.106873D+01 0.028868 0.066472 Vib (V=0) 39 0.106794D+01 0.028546 0.065730 Vib (V=0) 40 0.106630D+01 0.027880 0.064197 Vib (V=0) 41 0.106410D+01 0.026982 0.062127 Vib (V=0) 42 0.105782D+01 0.024413 0.056212 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269988D+08 7.431344 17.111302 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002049 0.000003206 0.000003613 2 9 0.000001106 0.000001374 0.000002769 3 9 -0.000011446 0.000003729 0.000007212 4 8 -0.000000441 0.000000752 0.000009141 5 7 0.000010822 0.000005064 -0.000000697 6 7 -0.000001498 -0.000000697 0.000007948 7 7 -0.000001843 0.000007047 -0.000011755 8 7 0.000002364 -0.000001209 0.000004664 9 7 0.000008929 -0.000010550 0.000007998 10 6 -0.000010143 -0.000014993 0.000003967 11 6 0.000017232 0.000010510 -0.000002537 12 6 -0.000005949 -0.000006754 -0.000000557 13 6 0.000018223 0.000007350 -0.000008516 14 6 -0.000025651 -0.000008715 0.000000784 15 6 0.000008419 0.000002924 -0.000001448 16 6 0.000003468 0.000005689 -0.000003754 17 6 -0.000001126 -0.000000449 -0.000003396 18 6 0.000001504 0.000003179 -0.000005089 19 6 -0.000010298 0.000009292 -0.000016046 20 6 -0.000002896 -0.000000968 0.000002728 21 6 -0.000002516 0.000001947 0.000000712 22 6 0.000002926 -0.000004271 0.000007425 23 6 -0.000002214 -0.000002984 0.000001177 24 6 0.000008154 -0.000005325 -0.000003415 25 6 0.000002814 -0.000001758 -0.000002338 26 6 -0.000012443 0.000006059 -0.000000425 27 6 -0.000007376 0.000007554 -0.000000982 28 6 0.000024029 -0.000009093 -0.000009255 29 6 -0.000015700 0.000005722 0.000007180 30 6 0.000003251 0.000001735 -0.000007214 31 6 0.000005499 -0.000005754 0.000008968 32 1 0.000000296 -0.000001432 -0.000001980 33 1 -0.000001783 -0.000002147 0.000004669 34 1 0.000003623 -0.000005296 0.000003123 35 1 0.000000498 -0.000003105 0.000002260 36 1 0.000001511 0.000000649 0.000000695 37 1 0.000001648 -0.000001686 -0.000001420 38 1 -0.000000061 -0.000000739 -0.000002635 39 1 -0.000002267 -0.000001353 -0.000001851 40 1 -0.000001646 -0.000000114 -0.000000649 41 1 0.000000282 -0.000001825 -0.000002933 42 1 -0.000001199 0.000002002 -0.000001530 43 1 0.000001333 0.000001704 0.000000298 44 1 0.000000304 -0.000000431 0.000003593 45 1 0.000002456 -0.000000237 -0.000002369 46 1 -0.000004515 -0.000000737 -0.000001503 47 1 -0.000002644 0.000002625 0.000000939 48 1 -0.000002987 0.000002507 0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025651 RMS 0.000006322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015724 RMS 0.000003413 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 --- 0.00126 0.00197 0.00213 0.00328 0.00436 Eigenvalues --- 0.00644 0.00825 0.00912 0.01438 0.01524 Eigenvalues --- 0.01551 0.01635 0.01735 0.01748 0.01806 Eigenvalues --- 0.01852 0.01989 0.02147 0.02273 0.02322 Eigenvalues --- 0.02340 0.02352 0.02373 0.02477 0.02591 Eigenvalues --- 0.02641 0.02761 0.02875 0.02937 0.03230 Eigenvalues --- 0.03583 0.03627 0.03789 0.04246 0.04306 Eigenvalues --- 0.04511 0.04547 0.04722 0.04890 0.05095 Eigenvalues --- 0.05262 0.05762 0.06096 0.06586 0.07230 Eigenvalues --- 0.07630 0.07787 0.08370 0.08432 0.09457 Eigenvalues --- 0.10310 0.10685 0.11032 0.11277 0.11508 Eigenvalues --- 0.11594 0.11807 0.11912 0.11928 0.12039 Eigenvalues --- 0.12709 0.13669 0.14660 0.15349 0.15867 Eigenvalues --- 0.16194 0.17315 0.17497 0.17669 0.17835 Eigenvalues --- 0.18024 0.18263 0.18597 0.19211 0.19291 Eigenvalues --- 0.19433 0.19496 0.19582 0.20747 0.21183 Eigenvalues --- 0.21771 0.22341 0.22539 0.23145 0.23403 Eigenvalues --- 0.25106 0.25799 0.26124 0.26301 0.27029 Eigenvalues --- 0.28718 0.28981 0.29572 0.30598 0.32630 Eigenvalues --- 0.32777 0.33259 0.33621 0.33681 0.33861 Eigenvalues --- 0.34350 0.34487 0.34618 0.35078 0.35613 Eigenvalues --- 0.35959 0.36048 0.36223 0.36260 0.36370 Eigenvalues --- 0.36624 0.36804 0.36881 0.37107 0.37399 Eigenvalues --- 0.37533 0.37587 0.38154 0.38593 0.41085 Eigenvalues --- 0.41559 0.42314 0.42618 0.44292 0.45163 Eigenvalues --- 0.45674 0.45781 0.45931 0.46790 0.47267 Eigenvalues --- 0.47468 0.48194 0.50600 0.50743 0.51787 Eigenvalues --- 0.55885 0.59302 1.21169 Angle between quadratic step and forces= 78.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036188 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30593 0.00000 0.00000 0.00001 0.00001 3.30594 R2 3.25903 -0.00000 0.00000 -0.00001 -0.00001 3.25901 R3 2.58437 -0.00000 0.00000 -0.00000 -0.00000 2.58436 R4 2.57177 -0.00001 0.00000 -0.00005 -0.00005 2.57172 R5 2.67790 0.00001 0.00000 0.00000 0.00000 2.67790 R6 1.84421 0.00000 0.00000 0.00001 0.00001 1.84422 R7 2.57094 -0.00001 0.00000 -0.00000 -0.00000 2.57093 R8 2.54905 0.00001 0.00000 0.00001 0.00001 2.54907 R9 2.75196 0.00001 0.00000 0.00003 0.00003 2.75199 R10 2.49758 -0.00001 0.00000 -0.00002 -0.00002 2.49756 R11 2.57374 0.00001 0.00000 0.00003 0.00003 2.57377 R12 2.50199 -0.00001 0.00000 -0.00001 -0.00001 2.50197 R13 2.46215 0.00000 0.00000 0.00001 0.00001 2.46215 R14 2.61630 -0.00000 0.00000 -0.00001 -0.00001 2.61629 R15 2.18590 0.00002 0.00000 0.00001 0.00001 2.18591 R16 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R17 2.03829 -0.00000 0.00000 -0.00001 -0.00001 2.03828 R18 2.95219 -0.00000 0.00000 -0.00001 -0.00001 2.95218 R19 2.05818 -0.00000 0.00000 -0.00000 -0.00000 2.05818 R20 2.05683 -0.00000 0.00000 -0.00001 -0.00001 2.05682 R21 2.97714 0.00002 0.00000 0.00010 0.00010 2.97724 R22 2.89676 0.00000 0.00000 -0.00001 -0.00001 2.89675 R23 2.91473 -0.00000 0.00000 -0.00002 -0.00002 2.91471 R24 2.85495 -0.00000 0.00000 -0.00002 -0.00002 2.85492 R25 2.06128 -0.00000 0.00000 -0.00001 -0.00001 2.06127 R26 2.06151 -0.00000 0.00000 -0.00001 -0.00001 2.06150 R27 2.06307 0.00000 0.00000 0.00001 0.00001 2.06308 R28 2.06180 -0.00000 0.00000 -0.00001 -0.00001 2.06180 R29 2.59115 0.00000 0.00000 0.00000 0.00000 2.59116 R30 2.03713 -0.00000 0.00000 -0.00000 -0.00000 2.03713 R31 2.78436 0.00000 0.00000 0.00001 0.00001 2.78437 R32 2.69951 -0.00001 0.00000 -0.00001 -0.00001 2.69950 R33 2.65522 0.00000 0.00000 0.00000 0.00000 2.65522 R34 2.65331 0.00000 0.00000 0.00001 0.00001 2.65332 R35 2.61859 0.00000 0.00000 0.00001 0.00001 2.61860 R36 2.04587 -0.00000 0.00000 -0.00001 -0.00001 2.04586 R37 2.65327 0.00000 0.00000 0.00000 0.00000 2.65327 R38 2.04592 -0.00000 0.00000 -0.00001 -0.00001 2.04592 R39 2.65026 0.00000 0.00000 0.00001 0.00001 2.65027 R40 2.62178 0.00000 0.00000 0.00000 0.00000 2.62178 R41 2.04620 -0.00000 0.00000 -0.00001 -0.00001 2.04619 R42 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R43 2.64327 0.00000 0.00000 0.00001 0.00001 2.64328 R44 2.63829 -0.00001 0.00000 -0.00002 -0.00002 2.63827 R45 2.61578 0.00000 0.00000 0.00000 0.00000 2.61578 R46 2.04139 0.00000 0.00000 0.00001 0.00001 2.04140 R47 2.61561 0.00001 0.00000 0.00003 0.00003 2.61564 R48 2.63106 -0.00001 0.00000 -0.00002 -0.00002 2.63104 R49 2.04495 0.00000 0.00000 0.00001 0.00001 2.04496 R50 2.61627 0.00000 0.00000 0.00002 0.00002 2.61628 R51 2.04557 -0.00000 0.00000 -0.00000 -0.00000 2.04557 A1 1.55946 -0.00000 0.00000 -0.00001 -0.00001 1.55945 A2 1.87345 0.00001 0.00000 0.00005 0.00005 1.87350 A3 1.90609 0.00000 0.00000 0.00000 0.00000 1.90610 A4 2.11624 -0.00001 0.00000 -0.00009 -0.00009 2.11615 A5 2.26083 0.00001 0.00000 0.00009 0.00009 2.26092 A6 1.79512 -0.00001 0.00000 -0.00001 -0.00001 1.79511 A7 1.79316 -0.00001 0.00000 -0.00002 -0.00002 1.79314 A8 1.96720 -0.00000 0.00000 -0.00000 -0.00000 1.96720 A9 2.00235 0.00001 0.00000 0.00002 0.00002 2.00237 A10 2.12588 -0.00000 0.00000 0.00001 0.00001 2.12589 A11 2.15493 -0.00001 0.00000 -0.00003 -0.00003 2.15490 A12 1.92804 0.00000 0.00000 0.00001 0.00001 1.92805 A13 2.15050 -0.00001 0.00000 -0.00005 -0.00005 2.15045 A14 2.20459 0.00000 0.00000 0.00004 0.00004 2.20463 A15 1.98756 0.00000 0.00000 -0.00002 -0.00002 1.98753 A16 1.89159 0.00000 0.00000 0.00007 0.00007 1.89166 A17 1.85487 -0.00000 0.00000 -0.00008 -0.00008 1.85479 A18 1.92786 -0.00000 0.00000 0.00005 0.00005 1.92790 A19 1.90773 -0.00000 0.00000 -0.00002 -0.00002 1.90771 A20 1.89077 -0.00000 0.00000 -0.00000 -0.00000 1.89077 A21 1.91442 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-0.00021 -1.78601 D66 1.32948 -0.00000 0.00000 -0.00017 -0.00017 1.32931 D67 0.27105 -0.00000 0.00000 -0.00019 -0.00019 0.27086 D68 -2.89685 0.00000 0.00000 -0.00015 -0.00015 -2.89701 D69 -0.00982 -0.00000 0.00000 -0.00001 -0.00001 -0.00983 D70 -3.13669 -0.00000 0.00000 0.00001 0.00001 -3.13669 D71 3.11468 0.00000 0.00000 0.00003 0.00003 3.11471 D72 -0.01220 0.00000 0.00000 0.00005 0.00005 -0.01215 D73 2.93508 0.00000 0.00000 0.00014 0.00014 2.93522 D74 -0.20976 0.00000 0.00000 0.00014 0.00014 -0.20962 D75 -0.22202 -0.00000 0.00000 0.00012 0.00012 -0.22190 D76 2.91632 -0.00000 0.00000 0.00012 0.00012 2.91645 D77 3.13128 -0.00000 0.00000 0.00001 0.00001 3.13128 D78 -0.02256 0.00000 0.00000 0.00003 0.00003 -0.02253 D79 -0.00712 -0.00000 0.00000 0.00001 0.00001 -0.00711 D80 3.12223 0.00000 0.00000 0.00003 0.00003 3.12226 D81 -3.13286 0.00000 0.00000 -0.00000 -0.00000 -3.13286 D82 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00167 D83 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D84 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D85 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D86 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D87 -3.12546 -0.00000 0.00000 -0.00003 -0.00003 -3.12549 D88 0.00937 -0.00000 0.00000 -0.00002 -0.00002 0.00934 D89 3.14045 -0.00000 0.00000 -0.00001 -0.00001 3.14044 D90 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 D91 0.00561 -0.00000 0.00000 -0.00001 -0.00001 0.00559 D92 -3.13423 -0.00000 0.00000 -0.00001 -0.00001 -3.13424 D93 3.14121 0.00000 0.00000 0.00002 0.00002 3.14123 D94 0.00173 0.00000 0.00000 0.00002 0.00002 0.00175 D95 -0.00214 0.00000 0.00000 0.00001 0.00001 -0.00213 D96 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D97 -0.00101 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D98 -3.13554 -0.00000 0.00000 -0.00001 -0.00001 -3.13555 D99 3.13846 -0.00000 0.00000 -0.00001 -0.00001 3.13845 D100 0.00393 -0.00000 0.00000 -0.00001 -0.00001 0.00393 D101 -3.13318 0.00000 0.00000 0.00002 0.00002 -3.13315 D102 0.01018 0.00000 0.00000 0.00005 0.00005 0.01024 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 -3.14070 0.00000 0.00000 0.00003 0.00003 -3.14067 D105 -0.00673 0.00000 0.00000 -0.00002 -0.00002 -0.00675 D106 3.13434 -0.00000 0.00000 -0.00002 -0.00002 3.13432 D107 -3.13875 0.00000 0.00000 0.00001 0.00001 -3.13874 D108 0.00233 0.00000 0.00000 0.00001 0.00001 0.00233 D109 3.14088 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D110 -0.00086 -0.00000 0.00000 -0.00001 -0.00001 -0.00087 D111 -0.00249 -0.00000 0.00000 -0.00003 -0.00003 -0.00252 D112 3.13895 -0.00000 0.00000 -0.00004 -0.00004 3.13891 D113 -3.14051 0.00000 0.00000 0.00001 0.00001 -3.14050 D114 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D115 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D116 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D117 0.00017 -0.00000 0.00000 -0.00001 -0.00001 0.00016 D118 -3.14089 -0.00000 0.00000 -0.00002 -0.00002 -3.14091 D119 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14116 D120 0.00096 -0.00000 0.00000 -0.00001 -0.00001 0.00095 D121 3.13909 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D122 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D123 -0.00303 -0.00000 0.00000 0.00000 0.00000 -0.00302 D124 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.078980D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7494 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7246 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3676 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3609 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4171 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9759 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3605 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3489 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4563 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3216 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.324 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3029 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3845 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1567 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5622 -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) 1.5755 -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) 1.0908 -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) 1.4734 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4285 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4051 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4041 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3857 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0826 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4025 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3874 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3988 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3842 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3841 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0821 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3499 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3436 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2113 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.2463 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5409 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8524 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7394 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7121 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7273 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.8045 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4668 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4692 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2116 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3162 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8773 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.3843 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2716 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4608 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3037 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3331 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6866 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2634 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9622 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8646 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.3058 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.745 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.3124 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8686 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6343 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6263 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4285 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8193 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.9072 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9126 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7645 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4287 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6491 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.0982 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4221 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3982 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1647 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6613 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3074 -DE/DX = 0.0 ! ! A44 A(18,17,36) 129.0243 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8519 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7461 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3968 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2192 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2206 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5599 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.985 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.34 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.6713 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8843 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1611 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9535 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0919 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1905 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7176 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8986 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9451 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1562 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9534 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4823 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.5631 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3506 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.142 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5051 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9178 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7829 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2992 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.2978 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.679 -DE/DX = 0.0 ! ! A74 A(27,28,29) 123.0232 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.761 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.7542 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4848 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2086 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.2963 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4951 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3135 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.1024 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5841 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9693 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0415 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0614 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.581 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3491 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7716 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 75.425 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -44.4527 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -164.9405 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2229 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8195 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.2093 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.1967 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.7621 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3561 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.8784 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.757 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.5065 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.6156 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.749 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -151.9995 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.172 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7639 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0522 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6364 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0967 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.2865 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2452 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8598 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5288 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7459 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.5908 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.3191 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.9755 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.819 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.4527 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.2528 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0763 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.652 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.3574 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.4815 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.5437 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.2432 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.1454 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.8294 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 57.8701 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.7076 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.7328 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.5677 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9245 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6461 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3108 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1187 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.1045 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.4661 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.2081 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0959 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5176 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5128 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.375 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7615 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 178.0178 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.0945 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2921 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1058 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3998 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3307 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1638 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5192 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9863 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5633 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7188 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4595 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.6961 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.1757 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -12.0105 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -12.7138 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 167.1 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4092 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.291 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4077 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8922 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4995 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.096 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3193 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9147 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2337 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8467 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.0776 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5354 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9342 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0353 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3204 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.5785 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9791 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1002 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1222 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.999 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0586 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6537 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.82 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2249 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5165 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5864 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0503 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9474 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.3866 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5836 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8365 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1337 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9588 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0501 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.1446 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.8465 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9376 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0471 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0713 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.944 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0092 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.961 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9753 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0545 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8561 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1147 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1732 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.856 -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 0.486103D+01 0.123555D+02 0.412135D+02 x -0.469325D+01 -0.119290D+02 -0.397910D+02 y 0.354339D+00 0.900641D+00 0.300421D+01 z -0.121552D+01 -0.308954D+01 -0.103056D+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 0.422250D+03 0.625711D+02 0.696197D+02 aniso 0.254767D+03 0.377526D+02 0.420054D+02 xx 0.454990D+03 0.674226D+02 0.750177D+02 yx -0.681849D+02 -0.101040D+02 -0.112422D+02 yy 0.331142D+03 0.490701D+02 0.545979D+02 zx 0.470395D+02 0.697054D+01 0.775577D+01 zy -0.915623D+02 -0.135681D+02 -0.150966D+02 zz 0.480620D+03 0.712205D+02 0.792435D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.88883551 -15.81266824 3.27379469 9 -4.78512329 -20.49279711 3.83814888 9 2.25714861 -17.70674147 -3.11545001 8 -6.75792813 -16.64274787 -2.98555203 7 -7.48897588 -22.07170356 -2.85781556 7 -8.64974745 -21.95228106 -5.14868282 7 -5.62750378 -24.96974766 -5.17177149 7 -11.34377010 -14.72496531 -1.18625465 7 -19.59875363 -9.63607769 -11.89181531 6 -7.46751610 -23.71645051 -6.46318736 6 -5.69988332 -23.88643119 -2.91763726 6 -8.23411246 -20.41378758 -0.79157421 6 -6.66188708 -17.92006277 -0.63387348 6 -7.79351157 -16.20311853 1.51900352 6 -6.26637468 -13.74910664 1.89492634 6 -10.52240374 -15.56098054 0.97906267 6 -15.05702381 -14.70822638 1.10575049 6 -13.91411047 -14.23694193 -1.17146794 6 -18.64287963 -10.41630329 -10.08745907 6 -15.14954654 -13.26813698 -3.47098121 6 -17.79512976 -13.19016378 -3.68315570 6 -18.94754342 -12.25587928 -5.84095097 6 -17.46364105 -11.37873136 -7.85800114 6 -14.82080240 -11.45561115 -7.67529887 6 -13.68754039 -12.39184104 -5.50437260 6 -3.87642890 -18.51920254 -0.11090654 6 -2.01258798 -17.83427489 -1.85557535 6 0.49553627 -18.40043849 -1.37489693 6 1.28849034 -19.63604869 0.78980368 6 -0.54412215 -20.33138886 2.54494056 6 -3.05298186 -19.76771287 2.06250961 1 -7.95353684 -24.11869819 -8.40321319 1 -4.53402973 -24.35824078 -1.31364590 1 -8.42239236 -15.85975349 -3.11821809 1 -7.73483514 -17.28246661 3.27412038 1 -17.00595862 -14.45156082 1.64025230 1 -18.97474523 -13.88327689 -2.16207987 1 -20.98829717 -12.21186469 -5.97945542 1 -13.66968440 -10.78101496 -9.22667427 1 -11.64868493 -12.43650396 -5.37021351 1 -2.53840205 -16.86217696 -3.57191586 1 3.26913479 -20.04255409 1.09577297 1 -0.04450782 -21.30110947 4.27537507 1 -8.09000230 -21.46771197 0.97041289 1 -10.21297784 -19.95109217 -1.10868720 1 -6.21958314 -12.63861476 0.15871274 1 -7.12984850 -12.60435290 3.37824184 1 -4.32900370 -14.17287343 2.45888353 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486103D+01 0.123555D+02 0.412135D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486103D+01 0.123555D+02 0.412135D+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 0.422250D+03 0.625711D+02 0.696197D+02 aniso 0.254767D+03 0.377526D+02 0.420054D+02 xx 0.463391D+03 0.686675D+02 0.764029D+02 yx -0.597365D+02 -0.885204D+01 -0.984923D+01 yy 0.311778D+03 0.462007D+02 0.514052D+02 zx 0.567117D+02 0.840381D+01 0.935050D+01 zy -0.741541D+02 -0.109885D+02 -0.122264D+02 zz 0.491583D+03 0.728450D+02 0.810510D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9359997061,8. 0744261966,6.7618195162\F,-1.9943675173,10.8037165992,2.7273876498\F,2 .4230008818,9.2772472859,-0.0579434063\O,1.1117566098,8.4530273559,4.4 897382763\N,1.1098585742,11.2968428901,5.0557523895\N,2.1205250535,11. 1109660005,5.9473322325\N,2.6289295161,12.7901031822,4.5226814271\N,-0 .4817888918,7.375275762,6.5206364492\N,3.7253098163,4.0349074942,11.95 850071\C,3.0037761033,12.0250724085,5.585305535\C,1.4352498043,12.3040 67653,4.2195999191\C,-0.0954775911,10.4807439293,5.0990886791\C,-0.038 7655762,9.219654639,4.1787597835\C,-1.3421340839,8.3642794246,4.405816 6314\C,-1.4017988934,7.1311903241,3.4811801035\C,-1.4526357098,7.92379 06256,5.8467176764\C,-2.1530016097,7.3442393326,8.1138526022\C,-0.8497 794396,7.0421158576,7.8130730928\C,2.955321275,4.5441089432,11.2614717 306\C,0.1299512985,6.4061177245,8.7111801067\C,-0.1199911385,6.2780282 608,10.0879085868\C,0.7995351124,5.6681599714,10.9261774922\C,2.003630 0606,5.1723703526,10.401100643\C,2.2682282928,5.298665047,9.0296320694 \C,1.3394739341,5.9094943532,8.1994854815\C,0.0867394125,9.6385169758, 2.70954591\C,1.2085273186,9.2658397222,1.9617262119\C,1.31733414,9.657 4322648,0.6385293417\C,0.354883884,10.415634591,-0.0053777521\C,-0.767 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