Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-91075.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= 91077. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 15-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=chloroform) -------------------------------------------------------------------- 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=7,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.01794 SCF Done: E(RB3LYP) = -1795.82136248 A.U. after 16 cycles NFock= 16 Conv=0.30D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90678 -24.71126 -24.70341 -19.13685 -14.41247 Alpha occ. eigenvalues -- -14.34914 -14.34207 -14.32752 -14.31757 -10.28043 Alpha occ. eigenvalues -- -10.27594 -10.27505 -10.26608 -10.24829 -10.23850 Alpha occ. eigenvalues -- -10.23456 -10.23132 -10.22758 -10.22694 -10.22524 Alpha occ. eigenvalues -- -10.21944 -10.21812 -10.21769 -10.20907 -10.20831 Alpha occ. eigenvalues -- -10.20618 -10.20411 -10.20246 -10.20048 -10.19939 Alpha occ. eigenvalues -- -10.17675 -7.99291 -5.95554 -5.95186 -5.94926 Alpha occ. eigenvalues -- -1.24748 -1.24278 -1.09363 -1.05404 -0.99633 Alpha occ. eigenvalues -- -0.92985 -0.92032 -0.89558 -0.89355 -0.85888 Alpha occ. eigenvalues -- -0.83897 -0.82559 -0.81459 -0.79253 -0.77940 Alpha occ. eigenvalues -- -0.77384 -0.75573 -0.74533 -0.69028 -0.67524 Alpha occ. eigenvalues -- -0.65953 -0.65081 -0.64235 -0.63900 -0.62270 Alpha occ. eigenvalues -- -0.61000 -0.60687 -0.57643 -0.57501 -0.56116 Alpha occ. eigenvalues -- -0.55474 -0.55172 -0.53682 -0.53178 -0.51276 Alpha occ. eigenvalues -- -0.50660 -0.49655 -0.49518 -0.48704 -0.48360 Alpha occ. eigenvalues -- -0.47634 -0.47359 -0.46494 -0.45852 -0.45747 Alpha occ. eigenvalues -- -0.45008 -0.44857 -0.44616 -0.44300 -0.43786 Alpha occ. eigenvalues -- -0.43207 -0.42205 -0.41702 -0.41633 -0.40506 Alpha occ. eigenvalues -- -0.39852 -0.39327 -0.39156 -0.38567 -0.38170 Alpha occ. eigenvalues -- -0.37745 -0.37575 -0.36753 -0.36706 -0.35661 Alpha occ. eigenvalues -- -0.35161 -0.34641 -0.31680 -0.31404 -0.30486 Alpha occ. eigenvalues -- -0.30124 -0.30007 -0.29658 -0.28558 -0.28287 Alpha occ. eigenvalues -- -0.27638 -0.26314 -0.24756 Alpha virt. eigenvalues -- -0.08181 -0.05379 -0.04424 -0.03610 -0.02672 Alpha virt. eigenvalues -- -0.01840 -0.01595 -0.01017 -0.00174 0.00222 Alpha virt. eigenvalues -- 0.00549 0.00743 0.00966 0.01245 0.01381 Alpha virt. eigenvalues -- 0.01927 0.02218 0.02329 0.02557 0.02728 Alpha virt. eigenvalues -- 0.02889 0.03319 0.03928 0.04179 0.04365 Alpha virt. eigenvalues -- 0.05016 0.05085 0.05288 0.05501 0.06026 Alpha virt. eigenvalues -- 0.06105 0.06440 0.07002 0.07148 0.07379 Alpha virt. eigenvalues -- 0.07625 0.07875 0.08143 0.08326 0.08636 Alpha virt. eigenvalues -- 0.08930 0.09065 0.09679 0.09800 0.09898 Alpha virt. eigenvalues -- 0.10165 0.10280 0.10515 0.10658 0.10896 Alpha virt. eigenvalues -- 0.11140 0.11473 0.11654 0.11971 0.12057 Alpha virt. eigenvalues -- 0.12355 0.12468 0.12606 0.12707 0.12822 Alpha virt. eigenvalues -- 0.12921 0.13176 0.13301 0.13390 0.13563 Alpha virt. eigenvalues -- 0.13844 0.14003 0.14176 0.14417 0.14784 Alpha virt. eigenvalues -- 0.14859 0.14936 0.15308 0.15482 0.15683 Alpha virt. eigenvalues -- 0.15861 0.16104 0.16195 0.16353 0.16665 Alpha virt. eigenvalues -- 0.16967 0.17164 0.17250 0.17508 0.17838 Alpha virt. eigenvalues -- 0.18254 0.18457 0.18586 0.18679 0.18723 Alpha virt. eigenvalues -- 0.19065 0.19269 0.19792 0.19813 0.20152 Alpha virt. eigenvalues -- 0.20450 0.20490 0.20690 0.20865 0.21103 Alpha virt. eigenvalues -- 0.21673 0.21881 0.21954 0.22217 0.22530 Alpha virt. eigenvalues -- 0.22740 0.22951 0.23139 0.23429 0.23611 Alpha virt. eigenvalues -- 0.24289 0.24313 0.24474 0.24526 0.24815 Alpha virt. eigenvalues -- 0.24999 0.25177 0.25304 0.25577 0.25764 Alpha virt. eigenvalues -- 0.26174 0.26276 0.26378 0.26656 0.26844 Alpha virt. eigenvalues -- 0.27038 0.27136 0.27265 0.27567 0.27808 Alpha virt. eigenvalues -- 0.27993 0.28105 0.28318 0.28767 0.28891 Alpha virt. eigenvalues -- 0.29173 0.29445 0.29601 0.29867 0.30114 Alpha virt. eigenvalues -- 0.30350 0.30600 0.30834 0.31022 0.31393 Alpha virt. eigenvalues -- 0.31516 0.31715 0.32139 0.32334 0.32708 Alpha virt. eigenvalues -- 0.32858 0.33182 0.33598 0.33774 0.34273 Alpha virt. eigenvalues -- 0.34502 0.34626 0.35088 0.35249 0.35567 Alpha virt. eigenvalues -- 0.36090 0.36258 0.36511 0.36762 0.37023 Alpha virt. eigenvalues -- 0.37585 0.37720 0.38261 0.38605 0.38974 Alpha virt. eigenvalues -- 0.39183 0.39860 0.40350 0.40938 0.41223 Alpha virt. eigenvalues -- 0.41345 0.41814 0.42342 0.42612 0.42820 Alpha virt. eigenvalues -- 0.43399 0.44123 0.44460 0.44675 0.45110 Alpha virt. eigenvalues -- 0.45525 0.46053 0.46118 0.46988 0.47483 Alpha virt. eigenvalues -- 0.48019 0.48795 0.49209 0.49959 0.50728 Alpha virt. eigenvalues -- 0.51022 0.52168 0.52292 0.52813 0.53633 Alpha virt. eigenvalues -- 0.54036 0.54349 0.54810 0.55193 0.55513 Alpha virt. eigenvalues -- 0.56683 0.56925 0.57270 0.57821 0.58096 Alpha virt. eigenvalues -- 0.58539 0.58708 0.59021 0.59575 0.59931 Alpha virt. eigenvalues -- 0.59990 0.60852 0.60916 0.61505 0.61868 Alpha virt. eigenvalues -- 0.62055 0.63084 0.63223 0.63414 0.63692 Alpha virt. eigenvalues -- 0.64367 0.64649 0.64940 0.65589 0.66134 Alpha virt. eigenvalues -- 0.66242 0.66390 0.66869 0.67160 0.68094 Alpha virt. eigenvalues -- 0.68392 0.68893 0.69416 0.69865 0.70234 Alpha virt. eigenvalues -- 0.70419 0.71095 0.71705 0.72062 0.72364 Alpha virt. eigenvalues -- 0.72467 0.73294 0.74099 0.74615 0.74823 Alpha virt. eigenvalues -- 0.75395 0.76142 0.76250 0.76733 0.76793 Alpha virt. eigenvalues -- 0.77056 0.77797 0.78044 0.78576 0.78980 Alpha virt. eigenvalues -- 0.79636 0.80271 0.80739 0.80883 0.81698 Alpha virt. eigenvalues -- 0.81923 0.83004 0.83229 0.83679 0.84547 Alpha virt. eigenvalues -- 0.84883 0.85443 0.86015 0.86321 0.87210 Alpha virt. eigenvalues -- 0.87697 0.88161 0.88410 0.88567 0.88847 Alpha virt. eigenvalues -- 0.89414 0.89659 0.90048 0.90340 0.91075 Alpha virt. eigenvalues -- 0.91395 0.91866 0.92692 0.93992 0.94073 Alpha virt. eigenvalues -- 0.94232 0.94873 0.95197 0.95472 0.95909 Alpha virt. eigenvalues -- 0.96110 0.96992 0.97334 0.97632 0.98588 Alpha virt. eigenvalues -- 0.99229 0.99373 0.99616 0.99974 1.00219 Alpha virt. eigenvalues -- 1.01233 1.01966 1.02623 1.03133 1.03491 Alpha virt. eigenvalues -- 1.03960 1.04300 1.05065 1.05188 1.05621 Alpha virt. eigenvalues -- 1.05970 1.06744 1.06937 1.07478 1.08185 Alpha virt. eigenvalues -- 1.08663 1.09309 1.11197 1.11408 1.12798 Alpha virt. eigenvalues -- 1.12817 1.13543 1.14000 1.14792 1.15619 Alpha virt. eigenvalues -- 1.17439 1.18018 1.18754 1.19400 1.22139 Alpha virt. eigenvalues -- 1.22780 1.24650 1.24911 1.26462 1.27215 Alpha virt. eigenvalues -- 1.27565 1.28254 1.28924 1.29268 1.29843 Alpha virt. eigenvalues -- 1.31049 1.31456 1.32778 1.33423 1.34017 Alpha virt. eigenvalues -- 1.34269 1.35994 1.36187 1.38231 1.39814 Alpha virt. eigenvalues -- 1.40634 1.42166 1.42725 1.44035 1.44120 Alpha virt. eigenvalues -- 1.45018 1.45373 1.46454 1.46843 1.48185 Alpha virt. eigenvalues -- 1.48851 1.49523 1.50459 1.50595 1.51101 Alpha virt. eigenvalues -- 1.51330 1.51787 1.51890 1.53113 1.53491 Alpha virt. eigenvalues -- 1.54234 1.54658 1.55210 1.55523 1.56881 Alpha virt. eigenvalues -- 1.56962 1.57373 1.57637 1.59346 1.59896 Alpha virt. eigenvalues -- 1.60380 1.61096 1.61381 1.62148 1.62527 Alpha virt. eigenvalues -- 1.62751 1.63561 1.64893 1.65273 1.66214 Alpha virt. eigenvalues -- 1.67005 1.67476 1.68312 1.68669 1.69196 Alpha virt. eigenvalues -- 1.69459 1.69760 1.70349 1.71377 1.71976 Alpha virt. eigenvalues -- 1.72600 1.73331 1.73648 1.74101 1.74786 Alpha virt. eigenvalues -- 1.75515 1.75686 1.76252 1.76831 1.77114 Alpha virt. eigenvalues -- 1.78362 1.78881 1.79614 1.81135 1.81539 Alpha virt. eigenvalues -- 1.82038 1.83384 1.84801 1.86446 1.87196 Alpha virt. eigenvalues -- 1.88171 1.88526 1.90271 1.90529 1.91065 Alpha virt. eigenvalues -- 1.91369 1.91986 1.92575 1.92873 1.94385 Alpha virt. eigenvalues -- 1.94555 1.95609 1.95883 1.96389 1.96592 Alpha virt. eigenvalues -- 1.97319 1.98048 1.98290 1.99347 2.00256 Alpha virt. eigenvalues -- 2.01371 2.02309 2.04449 2.04795 2.05276 Alpha virt. eigenvalues -- 2.05546 2.07413 2.07659 2.08140 2.08699 Alpha virt. eigenvalues -- 2.09279 2.09396 2.09691 2.10645 2.11617 Alpha virt. eigenvalues -- 2.12579 2.13288 2.14013 2.14392 2.15154 Alpha virt. eigenvalues -- 2.17519 2.17742 2.20213 2.20604 2.21966 Alpha virt. eigenvalues -- 2.22111 2.24983 2.24985 2.26615 2.27172 Alpha virt. eigenvalues -- 2.28696 2.29718 2.30612 2.31442 2.33408 Alpha virt. eigenvalues -- 2.33969 2.34454 2.35208 2.36720 2.37765 Alpha virt. eigenvalues -- 2.39899 2.40824 2.41582 2.42963 2.43911 Alpha virt. eigenvalues -- 2.44947 2.45367 2.45510 2.46233 2.47222 Alpha virt. eigenvalues -- 2.50475 2.52820 2.53819 2.55768 2.56900 Alpha virt. eigenvalues -- 2.59146 2.60238 2.61207 2.61414 2.61661 Alpha virt. eigenvalues -- 2.62373 2.63218 2.63399 2.63461 2.64628 Alpha virt. eigenvalues -- 2.65107 2.66224 2.67371 2.67516 2.68841 Alpha virt. eigenvalues -- 2.69691 2.70258 2.70829 2.71169 2.72397 Alpha virt. eigenvalues -- 2.73473 2.73779 2.74703 2.75781 2.75988 Alpha virt. eigenvalues -- 2.76470 2.76641 2.77709 2.78202 2.78363 Alpha virt. eigenvalues -- 2.79913 2.80252 2.80518 2.81643 2.82018 Alpha virt. eigenvalues -- 2.82586 2.83067 2.84159 2.84994 2.85155 Alpha virt. eigenvalues -- 2.86558 2.88247 2.88534 2.90414 2.90578 Alpha virt. eigenvalues -- 2.90930 2.91852 2.92890 2.93035 2.93711 Alpha virt. eigenvalues -- 2.95054 2.96547 2.97030 2.97695 2.98838 Alpha virt. eigenvalues -- 2.99966 3.00593 3.01481 3.02123 3.05309 Alpha virt. eigenvalues -- 3.06417 3.06781 3.07734 3.08088 3.08903 Alpha virt. eigenvalues -- 3.10279 3.12941 3.13674 3.13797 3.17008 Alpha virt. eigenvalues -- 3.18077 3.18824 3.19571 3.19633 3.20742 Alpha virt. eigenvalues -- 3.23022 3.23989 3.25498 3.27024 3.30094 Alpha virt. eigenvalues -- 3.34594 3.36074 3.37315 3.40602 3.42058 Alpha virt. eigenvalues -- 3.43211 3.47049 3.49402 3.51920 3.53651 Alpha virt. eigenvalues -- 3.54279 3.55034 3.57164 3.58369 3.60945 Alpha virt. eigenvalues -- 3.65761 3.67858 3.68773 3.69751 3.74421 Alpha virt. eigenvalues -- 3.77789 3.78876 3.80164 3.80560 3.82160 Alpha virt. eigenvalues -- 3.82696 3.84208 3.85598 3.88167 3.90881 Alpha virt. eigenvalues -- 3.91879 3.94684 3.94976 3.97353 3.97472 Alpha virt. eigenvalues -- 3.97723 3.98557 4.00994 4.01528 4.03269 Alpha virt. eigenvalues -- 4.04917 4.06048 4.07420 4.08839 4.12657 Alpha virt. eigenvalues -- 4.12931 4.14758 4.17260 4.19356 4.20018 Alpha virt. eigenvalues -- 4.23398 4.25015 4.36007 4.46195 4.47873 Alpha virt. eigenvalues -- 4.59507 4.61180 4.65037 4.80988 4.82257 Alpha virt. eigenvalues -- 4.84334 4.86154 4.88282 5.06939 5.09932 Alpha virt. eigenvalues -- 5.21530 5.43536 5.52423 5.73086 6.33952 Alpha virt. eigenvalues -- 6.38411 6.44692 6.51737 6.71119 6.80577 Alpha virt. eigenvalues -- 8.03838 17.30246 17.48411 17.53406 23.55742 Alpha virt. eigenvalues -- 23.58761 23.75319 23.76449 23.85225 23.85531 Alpha virt. eigenvalues -- 23.88087 23.90315 23.92278 23.93545 23.93749 Alpha virt. eigenvalues -- 23.94837 23.99207 24.00830 24.00994 24.04689 Alpha virt. eigenvalues -- 24.07966 24.08442 24.09197 24.15853 24.16847 Alpha virt. eigenvalues -- 24.45035 35.48457 35.54008 35.64181 35.68658 Alpha virt. eigenvalues -- 35.88404 50.01797 66.80080 66.83192 189.22064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.056031 0.000682 0.000007 -0.028268 -0.028272 0.012172 2 F 0.000682 9.000494 0.000139 -0.001060 -0.004439 0.000292 3 F 0.000007 0.000139 9.146566 0.000590 0.000580 0.000089 4 O -0.028268 -0.001060 0.000590 7.889522 0.006772 0.016059 5 N -0.028272 -0.004439 0.000580 0.006772 7.297424 0.097126 6 N 0.012172 0.000292 0.000089 0.016059 0.097126 7.005786 7 N -0.001167 -0.000392 0.000358 -0.003707 0.047018 -0.037991 8 N -0.138492 -0.000274 -0.000022 0.067161 0.000781 -0.007699 9 N 0.000043 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005238 -0.001773 0.000573 -0.000328 -0.084284 0.194609 11 C 0.011667 0.009481 -0.006428 0.000449 -0.108266 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-0.000518 12 C -0.497635 -0.008134 0.027407 -0.034722 0.088272 -0.008799 13 C -7.138555 0.010639 -0.026946 -0.207764 -0.273723 -0.006162 14 C -0.745821 0.000297 0.028184 -0.238408 0.421387 -0.015808 15 C -0.420931 0.000459 -0.012483 -0.141062 -0.256561 0.007878 16 C 1.532450 -0.001359 0.009916 0.032142 -0.049486 0.073373 17 C -0.033329 -0.000493 -0.003478 -0.086547 -0.075957 0.610298 18 C 0.220381 0.000684 0.006337 0.030071 0.276169 -0.217216 19 C -0.000092 0.000019 -0.000010 -0.001061 -0.000334 0.006449 20 C -0.024233 -0.000179 0.000144 0.002343 0.017859 -0.061899 21 C 0.000938 -0.000174 -0.000052 0.000496 0.011392 0.023836 22 C -0.001739 0.000010 -0.000039 -0.004154 -0.000391 0.006577 23 C 0.000130 -0.000011 -0.000015 0.026887 -0.001533 0.008276 24 C -0.004296 0.000080 0.000050 -0.016950 -0.010134 0.017348 25 C 0.001888 0.000315 0.000710 0.054797 -0.023698 -0.046652 26 C -0.442057 0.001491 -0.031381 0.331930 -0.360030 0.001593 27 C -1.377848 0.000939 -0.024873 -0.132791 0.033909 -0.000577 28 C -5.525793 0.001038 -0.006761 -0.116968 0.017529 -0.000086 29 C 4.250474 -0.000471 0.011325 0.050923 0.017573 0.000007 30 C -11.419247 0.000100 0.008198 -0.050377 0.130500 0.000093 31 C 28.047144 -0.003481 -0.016840 0.252991 0.054262 0.000547 32 H -0.003481 0.477837 0.000296 -0.002507 -0.000364 -0.000001 33 H -0.016840 0.000296 0.497336 0.003609 0.005834 -0.000062 34 H 0.252991 -0.002507 0.003609 0.776737 0.043380 -0.001289 35 H 0.054262 -0.000364 0.005834 0.043380 0.723436 -0.000310 36 H 0.000547 -0.000001 -0.000062 -0.001289 -0.000310 0.444984 37 H 0.000178 -0.000005 0.000013 0.000922 -0.000062 -0.011389 38 H -0.000013 0.000003 0.000000 -0.000294 0.000017 0.001935 39 H -0.000078 -0.000034 0.000004 0.001732 0.000148 -0.000398 40 H -0.007230 0.000288 -0.000100 -0.063994 -0.006210 0.001720 41 H 0.036999 0.000507 -0.003775 -0.047071 -0.008787 0.000050 42 H 0.102588 -0.000010 -0.000305 0.000605 -0.000828 0.000000 43 H -0.468966 0.000004 0.000118 -0.000886 -0.001242 0.000000 44 H 0.252958 -0.000087 -0.017720 0.006047 -0.026915 0.000531 45 H -0.147030 -0.000963 0.003219 -0.006050 0.031403 0.001832 46 H -0.027192 -0.000083 0.000353 0.027689 0.020081 0.000020 47 H -0.018877 0.000022 -0.000403 -0.011586 -0.042288 0.000085 48 H 0.054179 0.000023 -0.001313 -0.008870 -0.006085 0.000441 37 38 39 40 41 42 1 S 0.036631 -0.001496 -0.000245 0.001781 -0.001633 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000050 0.000725 0.001399 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027474 -0.023905 4 O -0.000110 0.000035 0.000178 0.001671 0.011155 -0.000109 5 N -0.000136 0.000023 0.000163 -0.001328 0.003991 0.000309 6 N 0.000115 0.000011 0.000119 -0.002462 -0.011685 0.000318 7 N -0.000013 -0.000000 0.000001 -0.000049 0.001936 -0.000179 8 N -0.000947 -0.000669 -0.001471 0.013745 -0.005308 -0.000005 9 N 0.000136 -0.000271 0.000778 -0.000619 -0.000000 0.000000 10 C -0.000016 0.000003 -0.000046 0.001430 -0.004169 0.000004 11 C 0.000208 -0.000001 0.000066 -0.001339 -0.008114 0.000706 12 C 0.000752 -0.000218 0.001002 -0.018872 -0.000706 -0.002196 13 C 0.002506 0.000050 -0.002554 0.069435 0.031094 0.013081 14 C 0.000828 0.000155 0.003071 -0.025965 -0.008581 -0.003661 15 C -0.001664 0.000113 -0.000777 0.027869 0.019445 0.001879 16 C -0.027930 0.000870 -0.000984 0.002172 0.008602 0.002025 17 C -0.086826 0.022726 -0.001064 0.092887 0.004043 0.000038 18 C 0.030332 -0.016697 -0.002425 -0.031066 -0.004705 0.000009 19 C 0.015694 -0.088457 -0.099903 0.041617 0.000052 -0.000000 20 C -0.030633 0.034399 0.067657 -0.130243 -0.002937 0.000010 21 C 0.402928 -0.023798 0.030713 -0.024953 -0.000250 0.000002 22 C 0.036448 0.310384 0.069626 -0.043166 -0.000234 0.000000 23 C -0.012815 -0.008612 -0.018978 -0.094123 -0.000187 -0.000000 24 C -0.036159 0.053676 0.242305 0.141744 0.001097 -0.000007 25 C 0.012403 0.021344 0.002685 0.377329 0.000531 -0.000029 26 C 0.000396 -0.000054 -0.000873 -0.003577 -0.018822 0.098542 27 C 0.000086 0.000009 0.000062 0.005265 0.576126 -0.114357 28 C -0.000014 0.000002 -0.000003 0.004665 -0.210731 -0.222252 29 C 0.000001 -0.000000 -0.000013 -0.000271 -0.226423 0.591528 30 C 0.000003 0.000001 0.000017 0.000209 0.148022 -0.147244 31 C 0.000178 -0.000013 -0.000078 -0.007230 0.036999 0.102588 32 H -0.000005 0.000003 -0.000034 0.000288 0.000507 -0.000010 33 H 0.000013 0.000000 0.000004 -0.000100 -0.003775 -0.000305 34 H 0.000922 -0.000294 0.001732 -0.063994 -0.047071 0.000605 35 H -0.000062 0.000017 0.000148 -0.006210 -0.008787 -0.000828 36 H -0.011389 0.001935 -0.000398 0.001720 0.000050 0.000000 37 H 0.556471 -0.028574 0.003982 -0.007911 0.000005 0.000000 38 H -0.028574 0.501174 -0.004496 0.004833 -0.000001 0.000000 39 H 0.003982 -0.004496 0.503699 -0.032354 -0.000091 0.000000 40 H -0.007911 0.004833 -0.032354 0.584166 0.003170 -0.000004 41 H 0.000005 -0.000001 -0.000091 0.003170 0.515193 -0.006323 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006323 0.490512 43 H -0.000000 0.000000 -0.000000 0.000011 0.003868 -0.020354 44 H -0.000009 -0.000017 -0.000025 0.000076 0.002223 -0.000009 45 H -0.001841 0.000141 0.000131 -0.003976 -0.002051 -0.000218 46 H 0.000179 -0.000043 0.000494 -0.009486 -0.008938 -0.000031 47 H -0.000264 0.000027 -0.000142 0.004335 0.001962 0.000166 48 H -0.000050 0.000003 -0.000008 0.000696 0.003875 -0.000596 43 44 45 46 47 48 1 S 0.000144 -0.019503 -0.108599 0.013420 -0.024124 -0.017801 2 F -0.016392 -0.015159 -0.002272 -0.001983 0.002052 -0.002714 3 F 0.001636 -0.000042 -0.000106 0.000036 -0.000121 -0.000473 4 O -0.000253 0.007697 0.001908 0.008210 -0.000834 0.001395 5 N -0.001886 -0.078851 0.043681 -0.003622 0.000646 0.002350 6 N -0.000734 -0.000835 -0.013218 0.001576 -0.000218 -0.000902 7 N -0.000031 0.002256 0.007923 -0.000016 0.000050 0.000239 8 N -0.000083 -0.005135 0.018371 0.019860 -0.008390 0.014199 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000110 -0.021303 -0.012939 -0.000629 0.000253 0.000156 11 C 0.002415 -0.029524 0.037089 0.001648 -0.001301 -0.005098 12 C -0.003478 0.469382 0.472080 0.018336 -0.017773 -0.036710 13 C 0.014875 -0.078544 -0.210113 -0.098924 0.024764 -0.079005 14 C -0.004892 -0.163049 0.171994 0.075160 -0.085917 -0.122942 15 C 0.003094 0.025119 -0.044273 0.382678 0.499524 0.463936 16 C -0.011271 0.088574 -0.000449 -0.039633 0.034564 -0.013253 17 C 0.000044 0.032041 0.118285 -0.027428 0.041017 0.010096 18 C -0.000779 -0.097667 -0.085700 0.051862 -0.107699 0.023234 19 C 0.000000 0.000063 0.001898 -0.000445 0.000102 -0.000029 20 C -0.000033 -0.005887 0.013441 0.009758 -0.003595 0.001002 21 C -0.000021 -0.003916 0.011585 0.005434 -0.003591 0.001354 22 C -0.000001 -0.000966 0.004145 0.001165 0.000392 -0.000055 23 C 0.000001 0.000386 0.001421 0.001514 -0.000481 -0.000320 24 C 0.000021 0.000293 0.004667 -0.008914 0.002219 -0.000844 25 C 0.000076 0.001299 -0.035082 0.007303 -0.002920 -0.004575 26 C 0.002532 -0.003087 -0.136568 -0.074804 0.047260 0.035823 27 C 0.087356 -0.005656 -0.011446 0.019404 0.002596 0.013696 28 C 0.097031 -0.011968 0.027601 0.001863 0.005384 -0.030770 29 C -0.207905 0.030015 -0.017841 0.004198 -0.001074 0.003807 30 C 0.784769 -0.048195 0.020925 -0.011384 -0.003295 0.054238 31 C -0.468966 0.252958 -0.147030 -0.027192 -0.018877 0.054179 32 H 0.000004 -0.000087 -0.000963 -0.000083 0.000022 0.000023 33 H 0.000118 -0.017720 0.003219 0.000353 -0.000403 -0.001313 34 H -0.000886 0.006047 -0.006050 0.027689 -0.011586 -0.008870 35 H -0.001242 -0.026915 0.031403 0.020081 -0.042288 -0.006085 36 H 0.000000 0.000531 0.001832 0.000020 0.000085 0.000441 37 H -0.000000 -0.000009 -0.001841 0.000179 -0.000264 -0.000050 38 H 0.000000 -0.000017 0.000141 -0.000043 0.000027 0.000003 39 H -0.000000 -0.000025 0.000131 0.000494 -0.000142 -0.000008 40 H 0.000011 0.000076 -0.003976 -0.009486 0.004335 0.000696 41 H 0.003868 0.002223 -0.002051 -0.008938 0.001962 0.003875 42 H -0.020354 -0.000009 -0.000218 -0.000031 0.000166 -0.000596 43 H 0.499390 -0.001487 0.000572 -0.000142 0.000259 -0.000446 44 H -0.001487 0.562091 -0.071600 -0.002646 0.003896 0.000125 45 H 0.000572 -0.071600 0.608357 0.003086 -0.005039 0.000117 46 H -0.000142 -0.002646 0.003086 0.500738 -0.035401 -0.030135 47 H 0.000259 0.003896 -0.005039 -0.035401 0.558207 -0.023642 48 H -0.000446 0.000125 0.000117 -0.030135 -0.023642 0.545326 Mulliken charges: 1 1 S -0.341949 2 F -0.123621 3 F -0.172978 4 O -0.027015 5 N 0.198857 6 N -0.019992 7 N -0.180525 8 N 0.426228 9 N -0.229631 10 C -0.043838 11 C -0.150959 12 C -1.254578 13 C 0.407025 14 C -0.057745 15 C -0.810417 16 C 0.338195 17 C -0.087583 18 C -0.561333 19 C -1.808069 20 C 0.839396 21 C -0.379518 22 C -0.653128 23 C 2.235240 24 C -0.732640 25 C 0.053330 26 C 0.922452 27 C -0.063496 28 C -0.507734 29 C 0.119761 30 C -0.253310 31 C -0.947576 32 H 0.199243 33 H 0.223890 34 H 0.342318 35 H 0.266782 36 H 0.316541 37 H 0.146152 38 H 0.221779 39 H 0.238329 40 H 0.128124 41 H 0.234329 42 H 0.238916 43 H 0.243178 44 H 0.224731 45 H 0.311508 46 H 0.205811 47 H 0.169195 48 H 0.156324 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341949 2 F -0.123621 3 F -0.172978 4 O 0.315303 5 N 0.198857 6 N -0.019992 7 N -0.180525 8 N 0.426228 9 N -0.229631 10 C 0.155405 11 C 0.072931 12 C -0.718340 13 C 0.407025 14 C 0.209038 15 C -0.279087 16 C 0.338195 17 C 0.228957 18 C -0.561333 19 C -1.808069 20 C 0.839396 21 C -0.233366 22 C -0.431349 23 C 2.235240 24 C -0.494310 25 C 0.181454 26 C 0.922452 27 C 0.170833 28 C -0.507734 29 C 0.358678 30 C -0.010133 31 C -0.947576 Electronic spatial extent (au): = 100229.5001 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0353 Y= 0.8954 Z= -3.2463 Tot= 11.5377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.6059 YY= -198.4268 ZZ= -238.6847 XY= -89.2266 XZ= -82.4988 YZ= -4.6722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9666 YY= 16.1456 ZZ= -24.1122 XY= -89.2266 XZ= -82.4988 YZ= -4.6722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.0625 YYY= -5215.4935 ZZZ= -3993.1144 XYY= -933.4791 XXY= -1723.7075 XXZ= -1233.8850 XZZ= -945.1416 YZZ= -1562.6772 YYZ= -1208.3331 XYZ= -498.7189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4171.3492 YYYY= -96294.5696 ZZZZ= -60417.3634 XXXY= -2216.1939 XXXZ= -2837.0884 YYYX= -11058.5435 YYYZ= -27612.0949 ZZZX= -11967.8880 ZZZY= -24012.0580 XXYY= -16616.1388 XXZZ= -11082.4755 YYZZ= -21913.6174 XXYZ= -8552.6728 YYXZ= -4475.9895 ZZXY= -4938.1433 N-N= 3.101587389046D+03 E-N=-1.041103082164D+04 KE= 1.789721847793D+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 0.000833262 -0.000559284 0.000498054 2 9 0.000652509 -0.000199213 -0.000338167 3 9 0.003255926 -0.001027334 -0.001816972 4 8 0.002715023 -0.000085184 0.000761792 5 7 0.001002322 0.001980890 -0.001975264 6 7 0.000842623 0.001473426 -0.001231921 7 7 0.002137482 0.000082973 0.001271552 8 7 0.001657798 0.000046395 -0.000572401 9 7 0.001067028 -0.000639048 0.000926260 10 6 0.002488577 0.000168903 0.001896784 11 6 -0.004587836 -0.002743401 -0.000286257 12 6 -0.002276224 -0.000949049 -0.000188925 13 6 -0.001853404 0.000731760 -0.000908558 14 6 -0.000070092 0.000254163 0.000072707 15 6 0.000161768 0.000105490 -0.000185520 16 6 -0.001433098 0.000443033 0.000345234 17 6 -0.000159826 0.000064925 -0.000142492 18 6 -0.000392267 0.000239172 -0.000091235 19 6 -0.001648980 0.001033102 -0.001565478 20 6 -0.000357666 0.000086839 -0.000253451 21 6 -0.000558300 0.000422766 0.000824381 22 6 -0.000205316 -0.000000710 0.001276980 23 6 -0.000142879 0.000084880 -0.000055390 24 6 0.001328892 -0.000550345 -0.000714923 25 6 0.000501047 -0.000150291 -0.000289349 26 6 -0.000138125 0.000233881 0.000342819 27 6 0.000491391 0.000076947 -0.000384229 28 6 -0.004112722 0.001316946 0.002460145 29 6 0.000572824 -0.000194740 -0.000347903 30 6 -0.000172837 -0.000017223 0.000223153 31 6 -0.000235157 0.000138866 -0.000125582 32 1 0.000231439 0.000056636 0.000152135 33 1 -0.000205742 -0.000140362 0.000300540 34 1 -0.001238713 -0.001308414 0.000604650 35 1 0.000383892 -0.000320563 0.000161867 36 1 -0.000266356 0.000162809 0.000036423 37 1 0.000174834 -0.000318909 0.000101528 38 1 -0.000441690 0.000201965 -0.000130017 39 1 -0.000148600 0.000046858 -0.000366483 40 1 0.000283554 -0.000239309 0.000104871 41 1 -0.000080156 -0.000117111 -0.000378175 42 1 -0.000369053 0.000152782 -0.000031986 43 1 0.000238574 -0.000020724 -0.000241365 44 1 0.000529623 -0.000209363 0.000493881 45 1 -0.000442734 0.000190090 -0.000332683 46 1 -0.000029597 -0.000307378 0.000050209 47 1 0.000170139 0.000322648 0.000063453 48 1 -0.000153161 -0.000021191 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587836 RMS 0.001008832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003970120 RMS 0.000627663 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=-5.55637337D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04628088 RMS(Int)= 0.00045186 Iteration 2 RMS(Cart)= 0.00077228 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00044 0.00000 -0.00147 -0.00147 3.31172 R2 3.26319 -0.00077 0.00000 -0.00245 -0.00245 3.26074 R3 2.58693 -0.00076 0.00000 -0.00148 -0.00148 2.58545 R4 2.55770 0.00386 0.00000 0.00710 0.00710 2.56480 R5 2.66805 0.00223 0.00000 0.00510 0.00510 2.67314 R6 1.83800 0.00125 0.00000 0.00236 0.00236 1.84036 R7 2.56879 0.00168 0.00000 0.00287 0.00287 2.57166 R8 2.55691 -0.00282 0.00000 -0.00540 -0.00540 2.55151 R9 2.74305 0.00209 0.00000 0.00548 0.00548 2.74852 R10 2.49699 0.00008 0.00000 0.00019 0.00019 2.49718 R11 2.57352 0.00015 0.00000 0.00058 0.00058 2.57410 R12 2.49332 0.00397 0.00000 0.00651 0.00650 2.49983 R13 2.45905 0.00057 0.00000 0.00089 0.00090 2.45994 R14 2.61489 0.00035 0.00000 0.00079 0.00079 2.61568 R15 2.18417 0.00155 0.00000 0.00119 0.00119 2.18536 R16 2.03936 0.00028 0.00000 0.00078 0.00078 2.04014 R17 2.03896 -0.00017 0.00000 -0.00046 -0.00046 2.03850 R18 2.95366 -0.00001 0.00000 -0.00005 -0.00005 2.95361 R19 2.06009 -0.00066 0.00000 -0.00189 -0.00189 2.05820 R20 2.05776 -0.00031 0.00000 -0.00089 -0.00089 2.05686 R21 2.97926 -0.00067 0.00000 -0.00264 -0.00264 2.97662 R22 2.89648 0.00071 0.00000 0.00245 0.00245 2.89892 R23 2.91430 -0.00004 0.00000 -0.00012 -0.00012 2.91418 R24 2.85422 -0.00018 0.00000 -0.00056 -0.00056 2.85366 R25 2.06305 -0.00052 0.00000 -0.00150 -0.00150 2.06155 R26 2.06083 0.00016 0.00000 0.00045 0.00045 2.06128 R27 2.06388 -0.00030 0.00000 -0.00087 -0.00087 2.06301 R28 2.06202 0.00001 0.00000 0.00003 0.00003 2.06205 R29 2.59034 0.00011 0.00000 0.00021 0.00021 2.59055 R30 2.03705 0.00014 0.00000 0.00038 0.00038 2.03743 R31 2.78457 -0.00017 0.00000 -0.00049 -0.00049 2.78408 R32 2.70245 -0.00095 0.00000 -0.00231 -0.00231 2.70014 R33 2.65241 0.00089 0.00000 0.00196 0.00196 2.65438 R34 2.65080 0.00106 0.00000 0.00234 0.00234 2.65314 R35 2.61941 -0.00026 0.00000 -0.00053 -0.00053 2.61887 R36 2.04715 -0.00024 0.00000 -0.00067 -0.00067 2.04648 R37 2.65128 0.00087 0.00000 0.00193 0.00193 2.65322 R38 2.04636 -0.00006 0.00000 -0.00017 -0.00017 2.04619 R39 2.64891 0.00073 0.00000 0.00162 0.00162 2.65053 R40 2.62189 -0.00033 0.00000 -0.00068 -0.00068 2.62121 R41 2.04645 -0.00000 0.00000 -0.00001 -0.00001 2.04644 R42 2.04434 -0.00006 0.00000 -0.00017 -0.00017 2.04416 R43 2.64279 0.00033 0.00000 0.00076 0.00076 2.64354 R44 2.63764 0.00017 0.00000 0.00042 0.00042 2.63805 R45 2.61740 -0.00026 0.00000 -0.00056 -0.00056 2.61684 R46 2.04179 -0.00015 0.00000 -0.00043 -0.00043 2.04136 R47 2.61778 -0.00034 0.00000 -0.00074 -0.00074 2.61704 R48 2.63077 -0.00031 0.00000 -0.00070 -0.00070 2.63007 R49 2.04514 0.00003 0.00000 0.00009 0.00009 2.04523 R50 2.61632 0.00005 0.00000 0.00012 0.00012 2.61644 R51 2.04592 -0.00009 0.00000 -0.00025 -0.00025 2.04566 A1 1.55778 0.00023 0.00000 0.00059 0.00059 1.55837 A2 1.88317 -0.00113 0.00000 -0.00701 -0.00701 1.87615 A3 1.90605 -0.00047 0.00000 -0.00261 -0.00262 1.90343 A4 2.10491 0.00165 0.00000 0.00696 0.00697 2.11188 A5 2.27221 -0.00118 0.00000 -0.00435 -0.00434 2.26786 A6 1.79120 0.00209 0.00000 0.00793 0.00793 1.79913 A7 1.79157 0.00098 0.00000 0.00547 0.00547 1.79704 A8 1.96913 -0.00083 0.00000 -0.00297 -0.00297 1.96616 A9 2.00717 -0.00225 0.00000 -0.00930 -0.00930 1.99787 A10 2.12380 0.00114 0.00000 0.00477 0.00476 2.12856 A11 2.15220 0.00111 0.00000 0.00454 0.00454 2.15674 A12 1.92879 -0.00034 0.00000 -0.00148 -0.00149 1.92731 A13 2.14953 -0.00014 0.00000 -0.00123 -0.00123 2.14830 A14 2.20485 0.00049 0.00000 0.00270 0.00270 2.20755 A15 1.98656 -0.00061 0.00000 -0.00232 -0.00233 1.98423 A16 1.90137 -0.00021 0.00000 -0.00436 -0.00436 1.89701 A17 1.84711 0.00060 0.00000 0.00656 0.00656 1.85368 A18 1.92397 0.00047 0.00000 0.00127 0.00126 1.92523 A19 1.90779 0.00006 0.00000 0.00200 0.00200 1.90979 A20 1.89370 -0.00031 0.00000 -0.00308 -0.00307 1.89063 A21 1.92020 0.00006 0.00000 -0.00204 -0.00207 1.91813 A22 1.92520 -0.00072 0.00000 -0.00739 -0.00742 1.91778 A23 1.86113 0.00056 0.00000 0.00731 0.00733 1.86846 A24 1.90342 -0.00002 0.00000 -0.00285 -0.00287 1.90055 A25 1.92298 -0.00033 0.00000 0.00033 0.00034 1.92332 A26 1.93079 0.00046 0.00000 0.00477 0.00478 1.93557 A27 1.95630 0.00037 0.00000 0.00077 0.00076 1.95706 A28 1.93655 -0.00102 0.00000 -0.00797 -0.00797 1.92859 A29 1.87902 0.00031 0.00000 0.00381 0.00381 1.88283 A30 1.91433 0.00043 0.00000 0.00074 0.00073 1.91506 A31 1.89446 -0.00031 0.00000 0.00051 0.00051 1.89497 A32 1.88083 0.00023 0.00000 0.00245 0.00246 1.88329 A33 1.93127 0.00033 0.00000 0.00270 0.00270 1.93397 A34 1.92321 -0.00042 0.00000 -0.00358 -0.00357 1.91963 A35 1.93229 0.00007 0.00000 0.00079 0.00078 1.93308 A36 1.89418 -0.00002 0.00000 -0.00079 -0.00079 1.89339 A37 1.89400 -0.00001 0.00000 0.00174 0.00174 1.89574 A38 1.88778 0.00005 0.00000 -0.00090 -0.00090 1.88688 A39 1.97859 0.00031 0.00000 0.00138 0.00138 1.97997 A40 2.12904 0.00083 0.00000 0.00329 0.00328 2.13232 A41 2.17538 -0.00113 0.00000 -0.00453 -0.00454 2.17083 A42 1.93100 -0.00014 0.00000 -0.00079 -0.00079 1.93021 A43 2.10483 -0.00020 0.00000 -0.00127 -0.00127 2.10356 A44 2.24704 0.00034 0.00000 0.00214 0.00213 2.24917 A45 1.98819 0.00043 0.00000 0.00181 0.00181 1.99000 A46 2.08930 -0.00012 0.00000 -0.00051 -0.00051 2.08879 A47 2.20555 -0.00031 0.00000 -0.00127 -0.00127 2.20428 A48 2.11680 -0.00036 0.00000 -0.00149 -0.00149 2.11531 A49 2.09713 -0.00007 0.00000 -0.00034 -0.00034 2.09679 A50 2.06924 0.00043 0.00000 0.00183 0.00183 2.07107 A51 2.11145 -0.00023 0.00000 -0.00092 -0.00092 2.11053 A52 2.09681 0.00036 0.00000 0.00197 0.00197 2.09877 A53 2.07475 -0.00012 0.00000 -0.00099 -0.00099 2.07376 A54 2.09447 -0.00051 0.00000 -0.00217 -0.00217 2.09230 A55 2.10013 -0.00025 0.00000 -0.00207 -0.00207 2.09805 A56 2.08854 0.00076 0.00000 0.00425 0.00425 2.09279 A57 2.09729 -0.00038 0.00000 -0.00157 -0.00157 2.09572 A58 2.10046 -0.00066 0.00000 -0.00273 -0.00273 2.09773 A59 2.08543 0.00104 0.00000 0.00430 0.00430 2.08973 A60 2.09596 -0.00072 0.00000 -0.00313 -0.00313 2.09283 A61 2.08851 0.00076 0.00000 0.00407 0.00407 2.09258 A62 2.09872 -0.00004 0.00000 -0.00094 -0.00094 2.09778 A63 2.10975 -0.00000 0.00000 0.00010 0.00010 2.10985 A64 2.08190 0.00038 0.00000 0.00233 0.00233 2.08424 A65 2.09151 -0.00038 0.00000 -0.00244 -0.00244 2.08908 A66 2.09854 0.00063 0.00000 0.00244 0.00244 2.10098 A67 2.14909 0.00000 0.00000 -0.00008 -0.00008 2.14901 A68 2.03548 -0.00063 0.00000 -0.00234 -0.00234 2.03314 A69 2.09446 -0.00001 0.00000 0.00001 0.00001 2.09447 A70 2.08738 0.00029 0.00000 0.00179 0.00179 2.08917 A71 2.10134 -0.00028 0.00000 -0.00179 -0.00179 2.09954 A72 2.06921 -0.00056 0.00000 -0.00220 -0.00221 2.06701 A73 2.07194 -0.00002 0.00000 -0.00002 -0.00002 2.07192 A74 2.14203 0.00058 0.00000 0.00222 0.00222 2.14426 A75 2.05912 -0.00039 0.00000 -0.00187 -0.00187 2.05725 A76 2.10117 0.00060 0.00000 0.00346 0.00346 2.10464 A77 2.12289 -0.00021 0.00000 -0.00159 -0.00159 2.12130 A78 2.08004 0.00005 0.00000 0.00024 0.00024 2.08028 A79 2.12038 -0.00036 0.00000 -0.00220 -0.00220 2.11818 A80 2.08277 0.00031 0.00000 0.00196 0.00196 2.08473 A81 2.08436 -0.00026 0.00000 -0.00109 -0.00109 2.08326 A82 2.04360 -0.00014 0.00000 -0.00065 -0.00065 2.04295 A83 2.15523 0.00040 0.00000 0.00174 0.00174 2.15697 A84 3.13982 0.00007 0.00000 0.00400 0.00400 3.14382 A85 3.14455 -0.00009 0.00000 -0.00491 -0.00491 3.13964 D1 -0.00165 -0.00002 0.00000 -0.00188 -0.00189 -0.00354 D2 3.12088 0.00006 0.00000 0.00560 0.00562 3.12649 D3 0.00790 0.00001 0.00000 0.00088 0.00089 0.00878 D4 -3.10882 -0.00006 0.00000 -0.00208 -0.00208 -3.11090 D5 1.22354 0.00062 0.00000 0.04310 0.04311 1.26665 D6 -0.87706 0.00107 0.00000 0.05268 0.05266 -0.82440 D7 -2.97443 0.00058 0.00000 0.04668 0.04669 -2.92774 D8 -0.00166 -0.00000 0.00000 -0.00011 -0.00011 -0.00178 D9 3.13403 0.00001 0.00000 0.00085 0.00085 3.13488 D10 0.00036 0.00004 0.00000 0.00160 0.00159 0.00196 D11 -3.13525 0.00010 0.00000 0.00382 0.00381 -3.13144 D12 -3.13458 0.00001 0.00000 0.00046 0.00046 -3.13412 D13 0.01299 0.00007 0.00000 0.00268 0.00268 0.01568 D14 -1.65593 0.00003 0.00000 0.00290 0.00290 -1.65303 D15 2.47261 0.00000 0.00000 0.00618 0.00617 2.47878 D16 0.43949 0.00015 0.00000 0.00845 0.00846 0.44795 D17 1.47836 0.00005 0.00000 0.00411 0.00412 1.48248 D18 -0.67628 0.00002 0.00000 0.00739 0.00739 -0.66890 D19 -2.70940 0.00017 0.00000 0.00966 0.00967 -2.69973 D20 0.00249 -0.00004 0.00000 -0.00142 -0.00142 0.00108 D21 3.13688 -0.00001 0.00000 -0.00038 -0.00038 3.13651 D22 -0.00230 0.00006 0.00000 0.00236 0.00235 0.00005 D23 -3.13656 0.00003 0.00000 0.00129 0.00129 -3.13527 D24 0.00107 -0.00005 0.00000 -0.00227 -0.00228 -0.00121 D25 3.13645 -0.00012 0.00000 -0.00460 -0.00461 3.13184 D26 -0.00511 0.00002 0.00000 0.00235 0.00235 -0.00275 D27 -3.12704 -0.00008 0.00000 -0.00546 -0.00545 -3.13249 D28 0.01154 -0.00002 0.00000 -0.00166 -0.00166 0.00988 D29 3.13625 0.00001 0.00000 0.00015 0.00015 3.13640 D30 0.89708 0.00086 0.00000 0.06073 0.06073 0.95781 D31 3.01078 -0.00001 0.00000 0.04853 0.04853 3.05932 D32 -1.15004 0.00034 0.00000 0.05281 0.05282 -1.09722 D33 3.03938 0.00050 0.00000 0.05430 0.05430 3.09369 D34 -1.13009 -0.00037 0.00000 0.04211 0.04211 -1.08799 D35 0.99227 -0.00002 0.00000 0.04639 0.04639 1.03866 D36 -1.16377 0.00044 0.00000 0.05253 0.05254 -1.11124 D37 0.94993 -0.00042 0.00000 0.04034 0.04034 0.99027 D38 3.07230 -0.00007 0.00000 0.04462 0.04462 3.11692 D39 -1.06515 -0.00036 0.00000 -0.01778 -0.01777 -1.08291 D40 1.08164 -0.00028 0.00000 -0.02210 -0.02208 1.05955 D41 3.13583 -0.00040 0.00000 -0.02132 -0.02131 3.11452 D42 3.10738 0.00003 0.00000 -0.00883 -0.00884 3.09854 D43 -1.02902 0.00011 0.00000 -0.01315 -0.01315 -1.04218 D44 1.02518 -0.00001 0.00000 -0.01237 -0.01238 1.01279 D45 0.98976 0.00016 0.00000 -0.01040 -0.01041 0.97935 D46 3.13654 0.00024 0.00000 -0.01473 -0.01473 3.12182 D47 -1.09244 0.00013 0.00000 -0.01395 -0.01395 -1.10639 D48 -0.02107 -0.00008 0.00000 0.01809 0.01810 -0.00297 D49 3.13449 -0.00011 0.00000 0.01590 0.01591 -3.13279 D50 2.06234 0.00014 0.00000 0.02015 0.02015 2.08249 D51 -1.06528 0.00011 0.00000 0.01796 0.01796 -1.04733 D52 -2.11483 0.00020 0.00000 0.01990 0.01989 -2.09494 D53 1.04073 0.00017 0.00000 0.01771 0.01770 1.05843 D54 1.02280 -0.00025 0.00000 0.00429 0.00429 1.02709 D55 3.11773 -0.00034 0.00000 0.00272 0.00272 3.12045 D56 -1.07784 -0.00050 0.00000 -0.00020 -0.00020 -1.07804 D57 -1.13648 0.00049 0.00000 0.01347 0.01347 -1.12301 D58 0.95844 0.00041 0.00000 0.01190 0.01190 0.97034 D59 3.04606 0.00025 0.00000 0.00898 0.00898 3.05504 D60 3.09591 0.00015 0.00000 0.00980 0.00980 3.10572 D61 -1.09235 0.00007 0.00000 0.00824 0.00823 -1.08411 D62 0.99527 -0.00010 0.00000 0.00532 0.00531 1.00058 D63 2.32084 0.00008 0.00000 0.02425 0.02425 2.34509 D64 -0.84203 0.00019 0.00000 0.03268 0.03267 -0.80936 D65 -1.79154 0.00015 0.00000 0.02022 0.02022 -1.77132 D66 1.32878 0.00026 0.00000 0.02864 0.02865 1.35742 D67 0.26774 0.00015 0.00000 0.02265 0.02266 0.29040 D68 -2.89512 0.00026 0.00000 0.03108 0.03108 -2.86404 D69 -0.01251 -0.00000 0.00000 0.00019 0.00019 -0.01233 D70 -3.13589 -0.00003 0.00000 -0.00178 -0.00178 -3.13767 D71 3.10163 0.00006 0.00000 0.00339 0.00339 3.10502 D72 -0.02175 0.00003 0.00000 0.00143 0.00143 -0.02032 D73 2.84466 0.00006 0.00000 0.00561 0.00561 2.85027 D74 -0.30087 0.00007 0.00000 0.00629 0.00629 -0.29457 D75 -0.31610 0.00009 0.00000 0.00770 0.00770 -0.30841 D76 2.82156 0.00011 0.00000 0.00838 0.00838 2.82994 D77 3.12484 0.00003 0.00000 0.00137 0.00137 3.12620 D78 -0.03777 0.00010 0.00000 0.00502 0.00502 -0.03276 D79 -0.01288 0.00002 0.00000 0.00070 0.00070 -0.01218 D80 3.10769 0.00009 0.00000 0.00435 0.00435 3.11204 D81 -3.12658 -0.00004 0.00000 -0.00192 -0.00192 -3.12850 D82 0.00836 -0.00005 0.00000 -0.00260 -0.00260 0.00576 D83 0.01118 -0.00003 0.00000 -0.00127 -0.00126 0.00992 D84 -3.13706 -0.00004 0.00000 -0.00194 -0.00194 -3.13900 D85 0.00566 0.00001 0.00000 0.00060 0.00060 0.00626 D86 3.13677 0.00004 0.00000 0.00168 0.00167 3.13845 D87 -3.11518 -0.00007 0.00000 -0.00304 -0.00304 -3.11821 D88 0.01594 -0.00004 0.00000 -0.00196 -0.00196 0.01397 D89 -3.14106 -0.00002 0.00000 -0.00076 -0.00076 3.14137 D90 0.00347 -0.00003 0.00000 -0.00135 -0.00135 0.00212 D91 0.01094 -0.00004 0.00000 -0.00179 -0.00179 0.00915 D92 -3.12771 -0.00005 0.00000 -0.00238 -0.00238 -3.13009 D93 3.13940 0.00000 0.00000 0.00020 0.00020 3.13959 D94 -0.00110 0.00004 0.00000 0.00175 0.00175 0.00065 D95 -0.00514 0.00002 0.00000 0.00079 0.00079 -0.00435 D96 3.13755 0.00005 0.00000 0.00234 0.00234 3.13989 D97 -0.00230 0.00001 0.00000 0.00053 0.00053 -0.00177 D98 -3.13720 0.00003 0.00000 0.00119 0.00119 -3.13601 D99 3.13820 -0.00002 0.00000 -0.00103 -0.00103 3.13717 D100 0.00329 -0.00001 0.00000 -0.00037 -0.00037 0.00293 D101 -3.13100 -0.00002 0.00000 -0.00115 -0.00115 -3.13215 D102 0.00630 0.00008 0.00000 0.00313 0.00313 0.00943 D103 -0.00249 0.00001 0.00000 0.00092 0.00092 -0.00157 D104 3.13481 0.00011 0.00000 0.00520 0.00520 3.14001 D105 -0.01061 0.00005 0.00000 0.00240 0.00239 -0.00821 D106 3.13023 0.00003 0.00000 0.00169 0.00169 3.13192 D107 -3.13870 0.00001 0.00000 0.00024 0.00024 -3.13845 D108 0.00214 -0.00000 0.00000 -0.00046 -0.00046 0.00168 D109 -3.14002 -0.00003 0.00000 -0.00138 -0.00138 -3.14140 D110 0.00173 -0.00002 0.00000 -0.00097 -0.00097 0.00076 D111 0.00590 -0.00013 0.00000 -0.00571 -0.00570 0.00020 D112 -3.13554 -0.00012 0.00000 -0.00529 -0.00529 -3.14082 D113 3.14136 0.00003 0.00000 0.00090 0.00090 -3.14093 D114 -0.00147 0.00003 0.00000 0.00145 0.00145 -0.00002 D115 -0.00039 0.00001 0.00000 0.00048 0.00048 0.00010 D116 3.13997 0.00002 0.00000 0.00104 0.00104 3.14100 D117 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14062 -0.00001 0.00000 -0.00044 -0.00044 -3.14107 D119 -3.14039 -0.00001 0.00000 -0.00056 -0.00056 -3.14095 D120 0.00222 -0.00002 0.00000 -0.00100 -0.00100 0.00122 D121 3.13997 -0.00002 0.00000 -0.00069 -0.00069 3.13929 D122 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D123 -0.00262 -0.00001 0.00000 -0.00026 -0.00026 -0.00288 D124 3.13971 0.00001 0.00000 0.00043 0.00043 3.14015 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.182942 0.001800 NO RMS Displacement 0.046316 0.001200 NO Predicted change in Energy=-2.888661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.961188 8.000566 6.725628 2 9 0 -1.977676 10.850678 2.753210 3 9 0 2.405515 9.290209 -0.064642 4 8 0 1.088724 8.421258 4.476804 5 7 0 1.096801 11.258181 5.082846 6 7 0 2.086447 11.076587 5.999131 7 7 0 2.649285 12.718672 4.557038 8 7 0 -0.485360 7.367102 6.502104 9 7 0 3.757541 4.127202 11.969501 10 6 0 2.991645 11.971015 5.642977 11 6 0 1.457017 12.244929 4.234542 12 6 0 -0.110418 10.447548 5.113445 13 6 0 -0.052883 9.199740 4.173987 14 6 0 -1.357250 8.342177 4.384566 15 6 0 -1.406535 7.119563 3.446000 16 6 0 -1.464881 7.887095 5.820425 17 6 0 -2.168212 7.290837 8.083885 18 6 0 -0.855264 7.026232 7.791629 19 6 0 2.979777 4.618856 11.268988 20 6 0 0.134449 6.418039 8.697774 21 6 0 -0.078769 6.376091 10.085499 22 6 0 0.847627 5.786439 10.930883 23 6 0 2.021677 5.227604 10.401179 24 6 0 2.250755 5.272127 9.018131 25 6 0 1.315622 5.862393 8.180808 26 6 0 0.080143 9.643484 2.711562 27 6 0 1.194096 9.263446 1.955513 28 6 0 1.311781 9.677696 0.639406 29 6 0 0.363428 10.469093 0.013143 30 6 0 -0.750694 10.856959 0.751608 31 6 0 -0.866654 10.441868 2.067381 32 1 0 3.919105 12.091369 6.182291 33 1 0 0.831538 12.580913 3.422417 34 1 0 0.922553 7.976278 5.326992 35 1 0 -2.215757 8.980057 4.169655 36 1 0 -2.711420 7.095034 8.994393 37 1 0 -0.967882 6.821241 10.514571 38 1 0 0.672907 5.763147 11.999235 39 1 0 3.156154 4.843316 8.606902 40 1 0 1.493399 5.890194 7.114154 41 1 0 1.959690 8.646715 2.403211 42 1 0 0.492903 10.772172 -1.017746 43 1 0 -1.526673 11.474882 0.318167 44 1 0 -0.960338 11.077248 4.853896 45 1 0 -0.229894 10.119281 6.144309 46 1 0 -0.542263 6.473502 3.605536 47 1 0 -2.311826 6.539705 3.635783 48 1 0 -1.418101 7.434273 2.401243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.987037 0.000000 3 F 8.750569 5.439460 0.000000 4 O 4.651449 4.275005 4.807676 0.000000 5 N 5.456928 3.878876 5.664122 2.900946 0.000000 6 N 5.955529 5.206163 6.329478 3.219271 1.360865 7 N 7.644653 5.305842 5.759662 4.572697 2.195384 8 N 2.565339 5.330714 7.428167 2.773233 4.433736 9 N 9.361756 12.768628 13.164544 9.038916 10.264327 10 C 7.236907 5.856625 6.333024 4.193071 2.100550 11 C 6.613673 3.991917 5.302170 3.848999 1.350202 12 C 4.088245 3.036425 5.872133 2.439079 1.454456 13 C 4.050572 2.906722 4.900804 1.414567 2.526851 14 C 2.858302 3.055950 5.903611 2.448989 3.874667 15 C 3.734846 3.837627 5.618544 2.997212 5.106282 16 C 1.752485 4.295764 7.182111 2.934543 4.297727 17 C 1.725511 6.412867 9.555887 4.989641 5.950325 18 C 2.553547 6.424318 8.802231 4.088184 5.390497 19 C 8.208115 11.658921 12.272021 8.010500 9.267934 20 C 3.997089 7.710201 9.496686 4.768659 6.117254 21 C 4.715505 8.797172 10.848461 6.083026 7.088251 22 C 6.090452 10.025128 11.644956 6.975352 8.012589 23 C 6.784389 10.300738 11.233232 6.794707 8.093696 24 C 6.313819 9.394099 9.933062 5.647211 7.256095 25 C 4.998043 8.073885 8.995846 4.507651 6.225736 26 C 5.297321 2.386142 3.638608 2.372162 3.043654 27 C 6.450989 3.635349 2.355691 2.660319 3.710613 28 C 7.623197 4.082228 1.357234 4.044010 4.721050 29 C 7.886961 3.624133 2.359224 4.964267 5.182893 30 C 6.980987 2.347751 3.616991 4.815930 4.725869 31 C 5.660945 1.368159 4.071724 3.702930 3.689790 32 H 8.022987 6.933249 7.011535 4.938568 3.141398 33 H 6.802614 3.366487 5.046357 4.298908 2.139394 34 H 4.127980 4.826786 5.744155 0.973879 3.295582 35 H 2.836912 2.358436 6.275479 3.365441 4.122719 36 H 2.455538 7.320902 10.633341 6.050501 6.865460 37 H 4.440740 8.803112 11.375209 6.576041 7.311155 38 H 6.784072 10.881064 12.687759 7.989082 8.843728 39 H 7.136476 9.834140 9.774149 5.842400 7.603315 40 H 4.944489 7.461407 7.995447 3.677725 5.753155 41 H 6.581477 4.525793 2.589044 2.260354 3.839892 42 H 8.920336 4.508884 2.600521 6.005987 6.149644 43 H 7.428611 2.553913 4.514581 5.784392 5.443505 44 H 4.119801 2.345035 6.222097 3.375669 2.077734 45 H 3.505261 3.884487 6.795868 2.720773 2.045462 46 H 4.232977 4.684713 5.485750 2.685699 5.268978 47 H 3.478927 4.413058 6.596342 3.976342 5.998062 48 H 4.626241 3.479774 4.913770 3.400920 5.304526 6 7 8 9 10 6 N 0.000000 7 N 2.256737 0.000000 8 N 4.541745 6.499890 0.000000 9 N 9.312993 11.401149 7.641440 0.000000 10 C 1.321450 1.362154 5.832981 10.106281 0.000000 11 C 2.207935 1.322852 5.719078 11.446374 2.100904 12 C 2.450785 3.617119 3.399720 10.095216 3.496305 13 C 3.380893 4.453237 2.994282 10.050871 4.371161 14 C 4.684321 5.935973 2.488961 10.072653 5.802150 15 C 5.863228 7.002435 3.201501 10.405382 6.907046 16 C 4.776686 6.470444 1.301745 8.900653 6.047356 17 C 6.064671 8.068972 2.310809 7.760229 7.381478 18 C 5.317150 7.426191 1.384159 6.865636 6.623163 19 C 8.382824 10.524567 6.502555 1.156442 9.257775 20 C 5.726695 7.947834 2.471002 5.392488 6.952042 21 C 6.594029 8.845026 3.740072 4.829518 7.776028 22 C 7.337746 9.587894 4.887682 3.507050 8.414733 23 C 7.320712 9.521763 5.105436 2.585294 8.309929 24 C 6.544701 8.689718 4.266807 3.505972 7.537618 25 C 5.704534 7.868858 2.885435 4.829912 6.823849 26 C 4.109397 4.411694 4.457568 11.386925 4.742092 27 C 4.520467 4.563342 5.204631 11.542626 4.915232 28 C 5.593180 5.136565 6.552846 12.851490 5.754736 29 C 6.258585 5.561719 7.242195 13.953282 6.392052 30 C 5.969430 5.432046 6.731842 13.836724 6.258731 31 C 4.958057 4.872786 5.409837 12.621813 5.478106 32 H 2.102847 2.155783 6.466861 9.846109 1.079596 33 H 3.236857 2.147218 6.196976 12.372525 3.157360 34 H 3.379103 5.105363 1.932408 8.183854 4.509868 35 H 5.123610 6.147840 3.322080 10.957559 6.183328 36 H 6.916927 8.947210 3.352740 7.714062 8.217793 37 H 6.915641 9.129939 4.078074 5.630657 8.119757 38 H 8.138304 10.376497 5.842321 3.491728 9.182385 39 H 6.840936 8.870149 4.905130 3.490209 7.721140 40 H 5.337945 7.382616 2.543885 5.639936 6.433156 41 H 4.341772 4.657826 4.941315 10.731830 4.755206 42 H 7.201987 6.286260 8.312619 14.949317 7.214303 43 H 6.744377 6.078952 7.496617 14.753471 7.001067 44 H 3.254914 3.976402 4.087466 11.008786 4.127910 45 H 2.510567 4.191173 2.787072 9.259456 3.749475 46 H 5.816167 7.077674 3.031809 9.692747 6.845606 47 H 6.746371 7.977528 3.498051 10.588118 7.852054 48 H 6.204280 7.008276 4.206135 11.369940 7.108918 11 12 13 14 15 11 C 0.000000 12 C 2.541634 0.000000 13 C 3.399506 1.562983 0.000000 14 C 4.813946 2.553124 1.575161 0.000000 15 C 5.923774 3.941545 2.586402 1.542115 0.000000 16 C 5.481170 2.981662 2.535258 1.510091 2.496078 17 C 7.245878 4.798214 4.837958 3.930387 4.703134 18 C 6.725645 4.408273 4.295962 3.686704 4.381450 19 C 10.486144 9.022953 8.973326 8.948083 9.310876 20 C 7.458034 5.398548 5.313907 4.952902 5.517961 21 C 8.428261 6.426436 6.551308 6.164466 6.811656 22 C 9.323327 7.515741 7.623463 7.365293 7.929814 23 C 9.358904 7.730056 7.672000 7.570822 7.981645 24 C 8.493098 6.899761 6.648205 6.626676 6.916461 25 C 7.505316 5.697890 5.391225 5.263557 5.604375 26 C 3.314025 2.540054 1.534044 2.560945 3.019899 27 C 3.761960 3.616129 2.545710 3.641209 3.685250 28 C 4.420044 4.757347 3.818902 4.788900 4.670145 29 C 4.708475 5.122311 4.370033 5.156921 5.112399 30 C 4.351009 4.427549 3.866005 4.459868 4.653816 31 C 3.653363 3.138539 2.577381 3.165238 3.637275 32 H 3.143116 4.481254 5.307682 6.717751 7.782582 33 H 1.078729 2.880643 3.574827 4.866560 5.902192 34 H 4.438522 2.686970 1.943645 2.493902 3.113959 35 H 4.914557 2.734359 2.174007 1.090923 2.154056 36 H 8.158030 5.750332 5.893549 4.963834 5.699824 37 H 8.644957 6.561822 6.833557 6.327861 7.088450 38 H 10.144889 8.364886 8.577380 8.291931 8.906278 39 H 8.762903 7.367642 6.994790 7.102180 7.254953 40 H 6.976829 5.229201 4.689207 4.646404 4.834906 41 H 4.068611 3.856645 2.737139 3.875641 3.840712 42 H 5.539410 6.169350 5.452019 6.205877 6.072433 43 H 4.983310 5.104497 4.713351 5.135966 5.363448 44 H 2.755120 1.089152 2.193351 2.803288 4.224279 45 H 3.318321 1.088446 2.181527 2.743306 4.202816 46 H 6.140206 4.272390 2.827543 2.182438 1.090785 47 H 6.863838 4.722385 3.531044 2.172740 1.091698 48 H 5.896583 4.259800 2.850142 2.182100 1.091188 16 17 18 19 20 16 C 0.000000 17 C 2.444064 0.000000 18 C 2.235702 1.370862 0.000000 19 C 7.753916 6.617111 5.709205 0.000000 20 C 3.604875 2.537890 1.473271 4.236047 0.000000 21 C 4.732366 3.034632 2.507481 3.720649 1.404636 22 C 5.989760 4.411791 3.780455 2.454308 2.427822 23 C 6.341316 5.213631 4.280374 1.428854 2.807196 24 C 5.556018 4.947250 3.772074 2.454505 2.427858 25 C 4.171573 3.766556 2.493737 3.721915 1.403981 26 C 3.890634 6.281075 5.790689 10.338487 6.800087 27 C 4.888972 7.263143 6.577633 10.559437 7.394409 28 C 6.144841 8.557320 7.929732 11.889580 8.772045 29 C 6.613165 9.035894 8.593215 12.952397 9.585733 30 C 5.918029 8.275800 8.015442 12.784586 9.144892 31 C 4.579310 6.915300 6.665862 11.548683 7.820199 32 H 6.840627 7.982268 7.144241 9.088195 7.268972 33 H 5.749427 7.662421 7.265658 11.383232 8.142256 34 H 2.439523 4.197989 3.183968 7.128238 3.796233 35 H 2.117409 4.263440 4.334406 9.819073 5.708876 36 H 3.500756 1.078164 2.212846 6.610217 2.940285 37 H 4.839221 2.751282 2.732969 4.582975 2.162975 38 H 6.874517 5.073043 4.651305 2.676623 3.408587 39 H 6.195402 5.883263 4.639102 2.677349 3.408623 40 H 3.796415 4.038512 2.695510 4.592197 2.152491 41 H 4.897148 7.151785 6.291659 9.791130 6.922428 42 H 7.675752 10.101530 9.667198 13.964658 10.652619 43 H 6.568933 8.844444 8.723183 13.683336 9.927175 44 H 3.371323 5.121396 5.005202 9.919111 6.138582 45 H 2.571527 3.939433 3.559734 8.174289 4.511333 46 H 2.784816 4.833979 4.234012 8.635565 5.137305 47 H 2.702857 4.513362 4.430502 9.484542 5.623417 48 H 3.449353 5.733730 5.435029 10.291006 6.564255 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.414653 1.404021 0.000000 24 C 2.790106 2.427325 1.402598 0.000000 25 C 2.415793 2.790645 2.414853 1.387083 0.000000 26 C 8.066973 9.111699 9.077431 7.974530 6.762819 27 C 8.720876 9.631557 9.396925 8.180938 7.094804 28 C 10.102618 11.012349 10.751720 9.512820 8.451586 29 C 10.881201 11.889438 11.753054 10.566942 9.425450 30 C 10.375508 11.484008 11.510426 10.417987 9.187403 31 C 9.024495 10.157433 10.246130 9.206378 7.944049 32 H 7.992648 8.469666 8.277108 7.571489 7.040763 33 H 9.150144 10.126312 10.207384 9.313675 8.247129 34 H 5.119241 6.017026 5.874577 4.764563 3.573133 35 H 6.807684 8.080701 8.418351 7.563478 6.187069 36 H 2.939088 4.257843 5.279066 5.286467 4.289334 37 H 1.082951 2.130775 3.389690 3.872817 3.402974 38 H 2.145485 1.082795 2.158649 3.408472 3.873411 39 H 3.873032 3.408763 2.157348 1.082929 2.146540 40 H 3.396572 3.872365 3.394501 2.140263 1.081725 41 H 8.266111 9.063059 8.698371 7.431671 6.445766 42 H 11.955517 12.951953 12.785587 11.578401 10.459264 43 H 11.112824 12.272955 12.380889 11.332807 10.069747 44 H 7.088562 8.257795 8.595528 7.832714 6.591135 45 H 5.437581 6.545675 6.864329 6.156897 4.965586 46 H 6.497248 7.487627 7.369316 6.208095 4.975772 47 H 6.827309 7.985489 8.140727 7.168931 5.854433 48 H 7.871552 8.977953 8.983342 7.868836 6.583875 26 27 28 29 30 26 C 0.000000 27 C 1.398903 0.000000 28 C 2.410795 1.384771 0.000000 29 C 2.836079 2.432363 1.384878 0.000000 30 C 2.450353 2.787629 2.378456 1.391775 0.000000 31 C 1.395998 2.376527 2.714526 2.394522 1.384560 32 H 5.725009 5.769617 6.583885 7.302945 7.267950 33 H 3.114225 3.645386 4.050242 4.037581 3.550872 34 H 3.213986 3.619035 5.001979 5.896078 5.659701 35 H 2.799523 4.075517 5.039136 5.113317 4.165599 36 H 7.332215 8.336720 9.626115 10.074810 9.270384 37 H 8.363634 9.159476 10.529724 11.196392 10.566439 38 H 10.083118 10.648948 12.032356 12.880532 12.429106 39 H 8.201127 8.223637 9.500207 10.644311 10.636400 40 H 5.955442 6.170899 7.503367 8.524523 8.377750 41 H 2.149726 1.080243 2.143296 3.403166 3.867706 42 H 3.918169 3.407080 2.148160 1.082291 2.164333 43 H 3.415292 3.869617 3.374892 2.162668 1.082517 44 H 2.779906 4.041298 4.988306 5.055204 4.113544 45 H 3.479405 4.506242 5.733735 6.169732 5.467780 46 H 3.351920 3.677133 4.743655 5.448881 5.234792 47 H 4.026058 4.746953 5.652945 5.976670 5.421649 48 H 2.687312 3.219957 3.948325 4.252881 3.857656 31 32 33 34 35 31 C 0.000000 32 H 6.523559 0.000000 33 H 3.048850 4.170087 0.000000 34 H 4.461554 5.161863 4.983809 0.000000 35 H 2.894223 7.167112 4.776038 3.492276 0.000000 36 H 7.911255 8.765565 8.584540 5.237573 5.203565 37 H 9.190985 8.391993 9.311841 5.640818 6.817305 38 H 11.086136 9.188092 10.957596 7.034138 8.944005 39 H 9.502215 7.680827 9.599642 5.055910 8.103037 40 H 7.194269 6.723615 7.670248 2.805630 5.654659 41 H 3.365052 5.475983 4.217750 3.173899 4.545965 42 H 3.387551 8.082059 4.806378 6.946749 6.120265 43 H 2.136000 8.026487 4.052263 6.582345 4.640361 44 H 2.859571 5.157716 2.742437 3.658568 2.538203 45 H 4.138945 4.593992 3.820335 2.566827 3.023366 46 H 4.268381 7.622591 6.262693 2.714301 3.066208 47 H 4.446941 8.725261 6.813403 3.922389 2.499914 48 H 3.075904 8.029360 5.708902 3.785820 2.480521 36 37 38 39 40 36 H 0.000000 37 H 2.329341 0.000000 38 H 4.717698 2.452749 0.000000 39 H 6.296730 4.955710 4.303548 0.000000 40 H 4.761033 4.299720 4.955135 2.467591 0.000000 41 H 8.226217 8.814601 10.102200 7.374493 5.478030 42 H 11.136963 12.277544 13.948639 11.613702 9.537426 43 H 9.790995 11.222089 13.187472 11.602140 9.300270 44 H 6.005667 7.082154 9.053344 8.360172 6.167263 45 H 4.840147 5.524571 7.353307 6.735391 4.668567 46 H 5.842201 6.930861 8.510900 6.430354 4.098117 47 H 5.402107 7.014498 8.913978 7.582121 5.196216 48 H 6.727360 8.148902 9.964257 8.133084 5.750873 41 42 43 44 45 41 H 0.000000 42 H 4.286255 0.000000 43 H 4.949815 2.521339 0.000000 44 H 4.521052 6.056497 4.588211 0.000000 45 H 4.578049 7.227983 6.120721 1.765337 0.000000 46 H 3.525366 6.397255 6.065448 4.788284 4.453610 47 H 4.919814 6.887352 5.998251 4.888724 4.841540 48 H 3.588800 5.146163 4.547254 4.415463 4.757272 46 47 48 46 H 0.000000 47 H 1.771059 0.000000 48 H 1.772144 1.767225 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): 0.2262091 0.0711302 0.0651131 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 3104.3087773696 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= 0.029736 -0.013178 0.016772 Rot= 1.000000 0.000519 0.000344 -0.000528 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2819 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3653 727. Error on total polarization charges = 0.01794 SCF Done: E(RB3LYP) = -1795.82152374 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000742694 -0.000337022 -0.000344268 2 9 -0.000059327 -0.000363144 0.000002556 3 9 0.001174498 -0.000435350 -0.000675671 4 8 0.002256602 0.001767019 -0.002343030 5 7 0.002355779 0.000931006 0.000673333 6 7 -0.000247785 -0.001136515 0.001263220 7 7 0.000830884 0.001355582 -0.000567564 8 7 -0.000607647 -0.000775109 0.000794295 9 7 0.000000495 -0.000168583 0.000204636 10 6 -0.002170512 -0.000309687 -0.001464755 11 6 -0.000288491 -0.000652432 0.000623732 12 6 -0.000372132 -0.000322062 -0.000489066 13 6 -0.000566004 0.000338051 -0.000001795 14 6 0.000482089 0.000035606 -0.000408565 15 6 -0.000231959 -0.000043234 -0.000096933 16 6 -0.002025679 0.000947204 0.000140726 17 6 0.000288460 0.000036187 -0.000204949 18 6 0.000194130 -0.000226881 0.000678707 19 6 0.000181092 0.000243164 -0.000288525 20 6 0.000077449 -0.000053367 -0.000060230 21 6 -0.000084841 0.000021185 -0.000160894 22 6 0.000254590 -0.000136033 0.000063842 23 6 -0.000307922 -0.000004692 0.000114300 24 6 0.000238434 -0.000159067 0.000145467 25 6 -0.000287367 0.000235083 0.000074758 26 6 -0.000116550 -0.000360329 0.000268973 27 6 0.000092284 -0.000153693 0.000038514 28 6 -0.001720711 0.000643840 0.001127345 29 6 0.000581448 -0.000210659 -0.000372727 30 6 -0.000164050 -0.000016073 0.000211620 31 6 -0.000300498 -0.000133171 0.000057288 32 1 -0.000178690 -0.000062223 -0.000082909 33 1 0.000375829 0.000287911 0.000080020 34 1 -0.000542447 -0.001002879 0.001296579 35 1 -0.000110235 0.000107399 -0.000131695 36 1 -0.000008085 0.000052591 -0.000082987 37 1 0.000024682 -0.000045892 -0.000024555 38 1 0.000007689 -0.000000731 -0.000071543 39 1 -0.000074180 0.000030525 0.000034624 40 1 0.000066370 -0.000092246 0.000048455 41 1 0.000085787 -0.000052180 0.000052485 42 1 -0.000113087 0.000041377 0.000050889 43 1 0.000037466 -0.000003719 -0.000042202 44 1 0.000173967 0.000219965 -0.000004508 45 1 0.000181440 0.000013691 -0.000169500 46 1 -0.000041568 -0.000025629 -0.000019768 47 1 -0.000062260 -0.000059307 -0.000000496 48 1 -0.000022129 0.000034522 0.000062770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355779 RMS 0.000621978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893906 RMS 0.000454817 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-2.89D-04 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 5.0454D-01 6.0110D-01 Trust test= 5.58D-01 RLast= 2.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00252 0.00381 0.00648 Eigenvalues --- 0.00984 0.01105 0.01180 0.01287 0.01404 Eigenvalues --- 0.01592 0.01633 0.01691 0.01706 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 0.03980 0.04234 Eigenvalues --- 0.04626 0.05044 0.05347 0.05456 0.05574 Eigenvalues --- 0.05855 0.06436 0.07144 0.09674 0.12864 Eigenvalues --- 0.15384 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 0.16475 Eigenvalues --- 0.17308 0.17732 0.18366 0.21985 0.22086 Eigenvalues --- 0.22363 0.22845 0.23373 0.23552 0.23682 Eigenvalues --- 0.23855 0.24488 0.24594 0.24757 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25373 0.26570 0.28293 0.28440 Eigenvalues --- 0.29482 0.30509 0.32047 0.33191 0.34572 Eigenvalues --- 0.34672 0.34701 0.34754 0.34778 0.34942 Eigenvalues --- 0.35359 0.35587 0.35645 0.35649 0.35675 Eigenvalues --- 0.35727 0.35775 0.35950 0.36096 0.36165 Eigenvalues --- 0.36259 0.37246 0.40927 0.41453 0.42167 Eigenvalues --- 0.42720 0.42807 0.43229 0.45157 0.45170 Eigenvalues --- 0.46253 0.46381 0.46432 0.46721 0.46947 Eigenvalues --- 0.47902 0.47939 0.48239 0.48776 0.50519 Eigenvalues --- 0.51035 0.51770 0.53130 0.53592 0.58328 Eigenvalues --- 0.61555 0.64235 1.30372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.50638060D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80687 0.19313 Iteration 1 RMS(Cart)= 0.05030515 RMS(Int)= 0.00059298 Iteration 2 RMS(Cart)= 0.00101573 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31172 -0.00079 0.00028 -0.00274 -0.00245 3.30926 R2 3.26074 0.00009 0.00047 -0.00162 -0.00115 3.25959 R3 2.58545 -0.00006 0.00029 -0.00111 -0.00082 2.58462 R4 2.56480 0.00142 -0.00137 0.00672 0.00534 2.57014 R5 2.67314 0.00074 -0.00098 0.00469 0.00370 2.67685 R6 1.84036 0.00168 -0.00046 0.00381 0.00336 1.84372 R7 2.57166 -0.00086 -0.00055 0.00088 0.00032 2.57199 R8 2.55151 0.00006 0.00104 -0.00365 -0.00260 2.54891 R9 2.74852 0.00078 -0.00106 0.00520 0.00415 2.75267 R10 2.49718 -0.00002 -0.00004 0.00009 0.00005 2.49723 R11 2.57410 -0.00006 -0.00011 0.00031 0.00020 2.57430 R12 2.49983 -0.00047 -0.00126 0.00401 0.00276 2.50259 R13 2.45994 0.00098 -0.00017 0.00168 0.00151 2.46146 R14 2.61568 0.00026 -0.00015 0.00094 0.00079 2.61647 R15 2.18536 0.00020 -0.00023 0.00093 0.00070 2.18606 R16 2.04014 -0.00020 -0.00015 0.00016 0.00001 2.04015 R17 2.03850 -0.00019 0.00009 -0.00067 -0.00059 2.03792 R18 2.95361 0.00015 0.00001 0.00035 0.00036 2.95397 R19 2.05820 -0.00001 0.00036 -0.00133 -0.00096 2.05724 R20 2.05686 -0.00018 0.00017 -0.00098 -0.00081 2.05606 R21 2.97662 0.00136 0.00051 0.00180 0.00231 2.97893 R22 2.89892 -0.00103 -0.00047 -0.00072 -0.00119 2.89773 R23 2.91418 0.00012 0.00002 0.00020 0.00022 2.91440 R24 2.85366 0.00124 0.00011 0.00231 0.00242 2.85608 R25 2.06155 0.00018 0.00029 -0.00069 -0.00040 2.06114 R26 2.06128 -0.00002 -0.00009 0.00027 0.00019 2.06147 R27 2.06301 0.00008 0.00017 -0.00044 -0.00027 2.06274 R28 2.06205 -0.00005 -0.00001 -0.00008 -0.00008 2.06196 R29 2.59055 -0.00032 -0.00004 -0.00035 -0.00039 2.59016 R30 2.03743 -0.00008 -0.00007 0.00012 0.00005 2.03748 R31 2.78408 0.00017 0.00010 -0.00002 0.00007 2.78415 R32 2.70014 0.00004 0.00045 -0.00154 -0.00109 2.69905 R33 2.65438 -0.00005 -0.00038 0.00128 0.00090 2.65528 R34 2.65314 -0.00010 -0.00045 0.00147 0.00102 2.65416 R35 2.61887 0.00018 0.00010 -0.00011 -0.00001 2.61886 R36 2.04648 -0.00005 0.00013 -0.00056 -0.00043 2.04605 R37 2.65322 -0.00021 -0.00037 0.00102 0.00064 2.65386 R38 2.04619 -0.00007 0.00003 -0.00026 -0.00022 2.04596 R39 2.65053 -0.00012 -0.00031 0.00095 0.00063 2.65116 R40 2.62121 0.00022 0.00013 -0.00015 -0.00002 2.62119 R41 2.04644 -0.00009 0.00000 -0.00018 -0.00017 2.04626 R42 2.04416 -0.00004 0.00003 -0.00020 -0.00016 2.04400 R43 2.64354 -0.00028 -0.00015 0.00008 -0.00006 2.64348 R44 2.63805 -0.00017 -0.00008 0.00003 -0.00005 2.63800 R45 2.61684 -0.00029 0.00011 -0.00082 -0.00071 2.61613 R46 2.04136 0.00011 0.00008 -0.00008 0.00000 2.04136 R47 2.61704 -0.00017 0.00014 -0.00075 -0.00061 2.61643 R48 2.63007 0.00029 0.00013 -0.00004 0.00009 2.63017 R49 2.04523 -0.00005 -0.00002 -0.00003 -0.00005 2.04518 R50 2.61644 -0.00001 -0.00002 0.00009 0.00007 2.61651 R51 2.04566 -0.00001 0.00005 -0.00020 -0.00015 2.04551 A1 1.55837 0.00050 -0.00011 0.00162 0.00151 1.55989 A2 1.87615 -0.00022 0.00135 -0.00580 -0.00445 1.87171 A3 1.90343 0.00081 0.00051 0.00034 0.00084 1.90427 A4 2.11188 -0.00054 -0.00135 0.00340 0.00205 2.11393 A5 2.26786 -0.00027 0.00084 -0.00371 -0.00288 2.26499 A6 1.79913 -0.00156 -0.00153 0.00098 -0.00056 1.79858 A7 1.79704 -0.00143 -0.00106 -0.00028 -0.00134 1.79570 A8 1.96616 0.00069 0.00057 0.00013 0.00070 1.96686 A9 1.99787 0.00181 0.00180 -0.00107 0.00073 1.99860 A10 2.12856 -0.00095 -0.00092 0.00042 -0.00050 2.12807 A11 2.15674 -0.00086 -0.00088 0.00063 -0.00025 2.15649 A12 1.92731 0.00036 0.00029 0.00003 0.00032 1.92763 A13 2.14830 0.00026 0.00024 0.00049 0.00073 2.14903 A14 2.20755 -0.00062 -0.00052 -0.00056 -0.00109 2.20646 A15 1.98423 0.00091 0.00045 0.00128 0.00173 1.98596 A16 1.89701 -0.00035 0.00084 -0.00250 -0.00166 1.89535 A17 1.85368 -0.00045 -0.00127 0.00076 -0.00051 1.85317 A18 1.92523 0.00008 -0.00024 0.00355 0.00331 1.92854 A19 1.90979 -0.00041 -0.00039 -0.00160 -0.00199 1.90780 A20 1.89063 0.00018 0.00059 -0.00177 -0.00118 1.88945 A21 1.91813 -0.00071 0.00040 -0.00255 -0.00215 1.91599 A22 1.91778 0.00164 0.00143 0.00489 0.00633 1.92410 A23 1.86846 -0.00063 -0.00142 0.00022 -0.00119 1.86727 A24 1.90055 -0.00017 0.00055 -0.00115 -0.00059 1.89995 A25 1.92332 0.00113 -0.00007 0.00233 0.00226 1.92558 A26 1.93557 -0.00127 -0.00092 -0.00370 -0.00462 1.93095 A27 1.95706 -0.00034 -0.00015 0.00233 0.00216 1.95922 A28 1.92859 0.00189 0.00154 0.00639 0.00792 1.93651 A29 1.88283 -0.00063 -0.00074 -0.00324 -0.00397 1.87886 A30 1.91506 -0.00078 -0.00014 0.00111 0.00094 1.91600 A31 1.89497 0.00032 -0.00010 -0.00341 -0.00351 1.89146 A32 1.88329 -0.00050 -0.00047 -0.00369 -0.00416 1.87914 A33 1.93397 0.00008 -0.00052 0.00227 0.00175 1.93572 A34 1.91963 0.00003 0.00069 -0.00239 -0.00170 1.91793 A35 1.93308 -0.00009 -0.00015 0.00012 -0.00003 1.93304 A36 1.89339 -0.00004 0.00015 -0.00065 -0.00050 1.89289 A37 1.89574 0.00002 -0.00034 0.00133 0.00099 1.89674 A38 1.88688 0.00001 0.00017 -0.00072 -0.00055 1.88633 A39 1.97997 -0.00079 -0.00027 -0.00104 -0.00133 1.97864 A40 2.13232 -0.00033 -0.00063 0.00120 0.00054 2.13286 A41 2.17083 0.00111 0.00088 -0.00029 0.00056 2.17139 A42 1.93021 0.00019 0.00015 -0.00026 -0.00012 1.93009 A43 2.10356 -0.00016 0.00025 -0.00131 -0.00106 2.10250 A44 2.24917 -0.00003 -0.00041 0.00158 0.00117 2.25034 A45 1.99000 -0.00059 -0.00035 -0.00043 -0.00078 1.98922 A46 2.08879 0.00046 0.00010 0.00094 0.00104 2.08983 A47 2.20428 0.00013 0.00025 -0.00050 -0.00025 2.20403 A48 2.11531 -0.00010 0.00029 -0.00130 -0.00101 2.11430 A49 2.09679 0.00026 0.00007 0.00048 0.00054 2.09734 A50 2.07107 -0.00016 -0.00035 0.00082 0.00047 2.07154 A51 2.11053 0.00009 0.00018 -0.00038 -0.00020 2.11032 A52 2.09877 -0.00005 -0.00038 0.00122 0.00084 2.09961 A53 2.07376 -0.00004 0.00019 -0.00081 -0.00061 2.07314 A54 2.09230 0.00003 0.00042 -0.00144 -0.00102 2.09128 A55 2.09805 -0.00002 0.00040 -0.00149 -0.00108 2.09697 A56 2.09279 -0.00001 -0.00082 0.00293 0.00211 2.09490 A57 2.09572 0.00009 0.00030 -0.00082 -0.00052 2.09520 A58 2.09773 -0.00005 0.00053 -0.00201 -0.00148 2.09626 A59 2.08973 -0.00005 -0.00083 0.00283 0.00200 2.09173 A60 2.09283 0.00001 0.00061 -0.00215 -0.00154 2.09129 A61 2.09258 -0.00001 -0.00079 0.00280 0.00201 2.09459 A62 2.09778 -0.00000 0.00018 -0.00066 -0.00047 2.09730 A63 2.10985 0.00008 -0.00002 0.00032 0.00030 2.11015 A64 2.08424 0.00007 -0.00045 0.00196 0.00151 2.08574 A65 2.08908 -0.00015 0.00047 -0.00229 -0.00182 2.08726 A66 2.10098 -0.00021 -0.00047 0.00116 0.00068 2.10166 A67 2.14901 -0.00010 0.00002 -0.00029 -0.00029 2.14872 A68 2.03314 0.00032 0.00045 -0.00078 -0.00034 2.03280 A69 2.09447 -0.00023 -0.00000 -0.00078 -0.00078 2.09369 A70 2.08917 0.00011 -0.00035 0.00162 0.00128 2.09045 A71 2.09954 0.00012 0.00035 -0.00085 -0.00050 2.09904 A72 2.06701 -0.00023 0.00043 -0.00217 -0.00174 2.06526 A73 2.07192 -0.00004 0.00000 -0.00013 -0.00013 2.07179 A74 2.14426 0.00028 -0.00043 0.00230 0.00187 2.14613 A75 2.05725 -0.00016 0.00036 -0.00168 -0.00132 2.05593 A76 2.10464 0.00020 -0.00067 0.00311 0.00245 2.10708 A77 2.12130 -0.00004 0.00031 -0.00144 -0.00113 2.12017 A78 2.08028 -0.00005 -0.00005 0.00013 0.00009 2.08036 A79 2.11818 -0.00003 0.00042 -0.00175 -0.00133 2.11685 A80 2.08473 0.00008 -0.00038 0.00162 0.00124 2.08597 A81 2.08326 -0.00013 0.00021 -0.00112 -0.00091 2.08235 A82 2.04295 0.00029 0.00013 0.00032 0.00044 2.04339 A83 2.15697 -0.00016 -0.00034 0.00081 0.00047 2.15744 A84 3.14382 -0.00027 -0.00077 -0.00810 -0.00887 3.13494 A85 3.13964 0.00022 0.00095 0.00552 0.00647 3.14611 D1 -0.00354 0.00013 0.00036 0.00589 0.00625 0.00271 D2 3.12649 -0.00016 -0.00108 -0.00599 -0.00708 3.11942 D3 0.00878 -0.00008 -0.00017 -0.00402 -0.00419 0.00459 D4 -3.11090 -0.00004 0.00040 -0.00411 -0.00371 -3.11461 D5 1.26665 0.00014 -0.00833 0.04163 0.03330 1.29995 D6 -0.82440 -0.00023 -0.01017 0.04159 0.03142 -0.79298 D7 -2.92774 0.00074 -0.00902 0.04314 0.03412 -2.89362 D8 -0.00178 -0.00005 0.00002 -0.00214 -0.00212 -0.00390 D9 3.13488 0.00004 -0.00016 0.00231 0.00215 3.13703 D10 0.00196 -0.00001 -0.00031 0.00137 0.00107 0.00302 D11 -3.13144 0.00010 -0.00074 0.00584 0.00511 -3.12633 D12 -3.13412 -0.00011 -0.00009 -0.00363 -0.00372 -3.13783 D13 0.01568 -0.00000 -0.00052 0.00084 0.00033 0.01600 D14 -1.65303 0.00031 -0.00056 0.01090 0.01033 -1.64269 D15 2.47878 -0.00016 -0.00119 0.00728 0.00610 2.48488 D16 0.44795 0.00004 -0.00163 0.01018 0.00855 0.45649 D17 1.48248 0.00042 -0.00080 0.01640 0.01561 1.49809 D18 -0.66890 -0.00005 -0.00143 0.01279 0.01137 -0.65753 D19 -2.69973 0.00015 -0.00187 0.01569 0.01382 -2.68591 D20 0.00108 0.00010 0.00027 0.00228 0.00255 0.00363 D21 3.13651 0.00001 0.00007 0.00021 0.00029 3.13679 D22 0.00005 -0.00011 -0.00045 -0.00150 -0.00195 -0.00190 D23 -3.13527 -0.00002 -0.00025 0.00061 0.00036 -3.13491 D24 -0.00121 0.00007 0.00044 0.00002 0.00046 -0.00075 D25 3.13184 -0.00004 0.00089 -0.00464 -0.00374 3.12810 D26 -0.00275 -0.00014 -0.00045 -0.00606 -0.00651 -0.00926 D27 -3.13249 0.00017 0.00105 0.00611 0.00716 -3.12533 D28 0.00988 0.00007 0.00032 0.00289 0.00321 0.01309 D29 3.13640 0.00005 -0.00003 0.00338 0.00335 3.13975 D30 0.95781 -0.00096 -0.01173 0.00036 -0.01137 0.94643 D31 3.05932 0.00052 -0.00937 0.00408 -0.00530 3.05402 D32 -1.09722 -0.00045 -0.01020 0.00023 -0.00998 -1.10720 D33 3.09369 -0.00070 -0.01049 0.00069 -0.00979 3.08389 D34 -1.08799 0.00077 -0.00813 0.00441 -0.00372 -1.09170 D35 1.03866 -0.00019 -0.00896 0.00056 -0.00840 1.03026 D36 -1.11124 -0.00069 -0.01015 -0.00032 -0.01047 -1.12170 D37 0.99027 0.00079 -0.00779 0.00340 -0.00439 0.98588 D38 3.11692 -0.00018 -0.00862 -0.00045 -0.00907 3.10785 D39 -1.08291 0.00020 0.00343 0.01801 0.02144 -1.06148 D40 1.05955 0.00033 0.00426 0.02572 0.03000 1.08955 D41 3.11452 0.00041 0.00412 0.02294 0.02705 3.14158 D42 3.09854 0.00017 0.00171 0.01887 0.02058 3.11912 D43 -1.04218 0.00030 0.00254 0.02658 0.02913 -1.01304 D44 1.01279 0.00038 0.00239 0.02380 0.02619 1.03899 D45 0.97935 -0.00033 0.00201 0.01907 0.02107 1.00043 D46 3.12182 -0.00020 0.00284 0.02678 0.02963 -3.13173 D47 -1.10639 -0.00011 0.00269 0.02400 0.02669 -1.07971 D48 -0.00297 0.00024 -0.00350 -0.04441 -0.04790 -0.05087 D49 -3.13279 0.00006 -0.00307 -0.05444 -0.05752 3.09288 D50 2.08249 -0.00035 -0.00389 -0.04604 -0.04993 2.03256 D51 -1.04733 -0.00053 -0.00347 -0.05608 -0.05954 -1.10687 D52 -2.09494 -0.00065 -0.00384 -0.04836 -0.05220 -2.14714 D53 1.05843 -0.00082 -0.00342 -0.05839 -0.06181 0.99661 D54 1.02709 0.00080 -0.00083 0.01108 0.01025 1.03734 D55 3.12045 0.00082 -0.00053 0.01017 0.00964 3.13009 D56 -1.07804 0.00079 0.00004 0.00781 0.00785 -1.07019 D57 -1.12301 -0.00083 -0.00260 0.00046 -0.00214 -1.12516 D58 0.97034 -0.00082 -0.00230 -0.00046 -0.00275 0.96759 D59 3.05504 -0.00085 -0.00173 -0.00281 -0.00454 3.05050 D60 3.10572 0.00002 -0.00189 0.00625 0.00436 3.11007 D61 -1.08411 0.00004 -0.00159 0.00534 0.00375 -1.08037 D62 1.00058 0.00001 -0.00103 0.00299 0.00196 1.00254 D63 2.34509 -0.00004 -0.00468 0.01041 0.00572 2.35081 D64 -0.80936 -0.00038 -0.00631 -0.00279 -0.00911 -0.81847 D65 -1.77132 0.00029 -0.00391 0.01853 0.01464 -1.75668 D66 1.35742 -0.00005 -0.00553 0.00533 -0.00020 1.35722 D67 0.29040 -0.00005 -0.00438 0.01292 0.00855 0.29895 D68 -2.86404 -0.00039 -0.00600 -0.00028 -0.00628 -2.87033 D69 -0.01233 0.00004 -0.00004 0.00162 0.00159 -0.01074 D70 -3.13767 0.00005 0.00034 0.00108 0.00142 -3.13625 D71 3.10502 -0.00001 -0.00066 0.00167 0.00102 3.10604 D72 -0.02032 0.00000 -0.00028 0.00113 0.00085 -0.01947 D73 2.85027 0.00005 -0.00108 0.00673 0.00564 2.85591 D74 -0.29457 0.00005 -0.00122 0.00707 0.00585 -0.28872 D75 -0.30841 0.00003 -0.00149 0.00729 0.00580 -0.30260 D76 2.82994 0.00003 -0.00162 0.00763 0.00601 2.83595 D77 3.12620 0.00002 -0.00026 0.00151 0.00125 3.12745 D78 -0.03276 0.00002 -0.00097 0.00400 0.00303 -0.02972 D79 -0.01218 0.00002 -0.00013 0.00117 0.00104 -0.01115 D80 3.11204 0.00002 -0.00084 0.00367 0.00283 3.11487 D81 -3.12850 -0.00001 0.00037 -0.00173 -0.00136 -3.12986 D82 0.00576 -0.00003 0.00050 -0.00260 -0.00210 0.00366 D83 0.00992 -0.00002 0.00024 -0.00140 -0.00116 0.00876 D84 -3.13900 -0.00003 0.00037 -0.00227 -0.00190 -3.14090 D85 0.00626 -0.00001 -0.00012 0.00016 0.00005 0.00631 D86 3.13845 -0.00001 -0.00032 0.00082 0.00050 3.13894 D87 -3.11821 -0.00001 0.00059 -0.00231 -0.00172 -3.11994 D88 0.01397 -0.00001 0.00038 -0.00165 -0.00127 0.01270 D89 3.14137 -0.00002 0.00015 -0.00123 -0.00108 3.14028 D90 0.00212 -0.00001 0.00026 -0.00130 -0.00104 0.00108 D91 0.00915 -0.00002 0.00035 -0.00186 -0.00152 0.00763 D92 -3.13009 -0.00001 0.00046 -0.00193 -0.00147 -3.13157 D93 3.13959 0.00003 -0.00004 0.00101 0.00097 3.14056 D94 0.00065 0.00002 -0.00034 0.00187 0.00153 0.00217 D95 -0.00435 0.00002 -0.00015 0.00108 0.00093 -0.00342 D96 3.13989 0.00001 -0.00045 0.00194 0.00149 3.14138 D97 -0.00177 -0.00000 -0.00010 0.00028 0.00018 -0.00159 D98 -3.13601 0.00001 -0.00023 0.00114 0.00091 -3.13510 D99 3.13717 0.00000 0.00020 -0.00058 -0.00038 3.13679 D100 0.00293 0.00002 0.00007 0.00028 0.00035 0.00328 D101 -3.13215 -0.00004 0.00022 -0.00347 -0.00325 -3.13539 D102 0.00943 -0.00010 -0.00061 -0.00258 -0.00319 0.00625 D103 -0.00157 0.00013 -0.00018 0.00593 0.00575 0.00417 D104 3.14001 0.00007 -0.00100 0.00681 0.00581 -3.13737 D105 -0.00821 -0.00011 -0.00046 -0.00002 -0.00048 -0.00869 D106 3.13192 0.00007 -0.00033 0.00500 0.00467 3.13659 D107 -3.13845 -0.00028 -0.00005 -0.00970 -0.00975 3.13498 D108 0.00168 -0.00010 0.00009 -0.00468 -0.00460 -0.00292 D109 -3.14140 -0.00005 0.00027 -0.00301 -0.00274 3.13905 D110 0.00076 -0.00007 0.00019 -0.00346 -0.00327 -0.00251 D111 0.00020 0.00001 0.00110 -0.00390 -0.00280 -0.00260 D112 -3.14082 -0.00001 0.00102 -0.00435 -0.00333 3.13903 D113 -3.14093 -0.00004 -0.00017 -0.00118 -0.00135 3.14091 D114 -0.00002 0.00001 -0.00028 0.00132 0.00104 0.00102 D115 0.00010 -0.00002 -0.00009 -0.00072 -0.00081 -0.00072 D116 3.14100 0.00003 -0.00020 0.00177 0.00158 -3.14061 D117 -0.00005 0.00006 -0.00000 0.00210 0.00210 0.00205 D118 -3.14107 0.00009 0.00009 0.00297 0.00305 -3.13802 D119 -3.14095 0.00000 0.00011 -0.00042 -0.00031 -3.14126 D120 0.00122 0.00003 0.00019 0.00044 0.00064 0.00186 D121 3.13929 0.00019 0.00013 0.00558 0.00572 -3.13818 D122 -0.00088 0.00000 -0.00000 0.00067 0.00067 -0.00021 D123 -0.00288 0.00016 0.00005 0.00473 0.00478 0.00191 D124 3.14015 -0.00003 -0.00008 -0.00018 -0.00026 3.13988 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.271577 0.001800 NO RMS Displacement 0.050277 0.001200 NO Predicted change in Energy=-1.808212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.951096 8.001967 6.709111 2 9 0 -2.046836 10.739173 2.752229 3 9 0 2.402852 9.433922 -0.092631 4 8 0 1.123838 8.415495 4.428833 5 7 0 1.143419 11.237830 5.082440 6 7 0 2.148617 11.033747 5.977060 7 7 0 2.687106 12.711330 4.565860 8 7 0 -0.475691 7.366303 6.506560 9 7 0 3.709728 4.134252 12.025379 10 6 0 3.048309 11.935715 5.625911 11 6 0 1.487783 12.244591 4.253482 12 6 0 -0.068219 10.429897 5.114219 13 6 0 -0.027588 9.194588 4.157209 14 6 0 -1.331331 8.336262 4.377475 15 6 0 -1.387116 7.109011 3.445151 16 6 0 -1.448329 7.890729 5.816937 17 6 0 -2.170230 7.295879 8.075486 18 6 0 -0.855705 7.028180 7.794315 19 6 0 2.946376 4.627065 11.309389 20 6 0 0.125323 6.419924 8.709875 21 6 0 -0.103862 6.375850 10.095472 22 6 0 0.814467 5.787699 10.950639 23 6 0 1.995891 5.232981 10.432223 24 6 0 2.241246 5.278080 9.051647 25 6 0 1.313572 5.866853 8.205045 26 6 0 0.076603 9.654368 2.698063 27 6 0 1.203594 9.334661 1.933528 28 6 0 1.291084 9.760891 0.619289 29 6 0 0.299489 10.502970 0.000372 30 6 0 -0.830331 10.826240 0.746148 31 6 0 -0.916170 10.400872 2.060986 32 1 0 3.985234 12.042338 6.151591 33 1 0 0.846792 12.603405 3.463944 34 1 0 0.959013 7.936930 5.262926 35 1 0 -2.188312 8.974179 4.157722 36 1 0 -2.721929 7.104147 8.981774 37 1 0 -0.999414 6.816333 10.515298 38 1 0 0.626465 5.762802 12.016578 39 1 0 3.151405 4.851359 8.649087 40 1 0 1.503716 5.894193 7.140600 41 1 0 2.002774 8.755296 2.372360 42 1 0 0.405222 10.816597 -1.030043 43 1 0 -1.641169 11.401203 0.317628 44 1 0 -0.917477 11.068280 4.876789 45 1 0 -0.176610 10.086250 6.140835 46 1 0 -0.528307 6.456526 3.608668 47 1 0 -2.296921 6.537450 3.637669 48 1 0 -1.396634 7.418397 2.398831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895600 0.000000 3 F 8.773765 5.440279 0.000000 4 O 4.687831 4.273600 4.807983 0.000000 5 N 5.466436 3.981993 5.623310 2.897095 0.000000 6 N 5.977848 5.299825 6.282136 3.209739 1.361036 7 N 7.652513 5.439566 5.702959 4.573487 2.195684 8 N 2.563732 5.285807 7.490686 2.824226 4.431519 9 N 9.358872 12.757521 13.290621 9.095240 10.259199 10 C 7.255381 5.970784 6.275134 4.186709 2.100241 11 C 6.613140 4.124752 5.256036 3.850348 1.348824 12 C 4.092617 3.096704 5.848884 2.438969 1.456650 13 C 4.059735 2.904664 4.901577 1.416527 2.530246 14 C 2.858657 2.987868 5.927126 2.456985 3.878203 15 C 3.727846 3.754124 5.681986 2.996568 5.111895 16 C 1.751187 4.226616 7.220529 2.969555 4.296479 17 C 1.724903 6.341022 9.602210 5.040090 5.956305 18 C 2.552761 6.372825 8.866212 4.143635 5.391838 19 C 8.205650 11.641093 12.385772 8.063244 9.258930 20 C 3.996282 7.672532 9.578906 4.827697 6.116128 21 C 4.713644 8.759964 10.928534 6.146397 7.094015 22 C 6.088761 9.995903 11.737620 7.038109 8.015479 23 C 6.782443 10.278332 11.339580 6.850516 8.087342 24 C 6.314067 9.375172 10.045644 5.697577 7.244201 25 C 4.998391 8.047673 9.097358 4.559753 6.215063 26 C 5.290170 2.385106 3.639781 2.372145 3.054620 27 C 6.468672 3.634312 2.356564 2.660408 3.679853 28 C 7.627308 4.080218 1.360062 4.043598 4.703496 29 C 7.863109 3.624051 2.361282 4.964712 5.203811 30 C 6.930447 2.347728 3.618781 4.815874 4.782105 31 C 5.612551 1.367724 4.072956 3.702709 3.751212 32 H 8.046620 7.045550 6.949682 4.930463 3.141056 33 H 6.791781 3.514965 5.011603 4.306548 2.138297 34 H 4.169488 4.815735 5.745228 0.975656 3.310970 35 H 2.834893 2.260671 6.273409 3.369862 4.132754 36 H 2.454301 7.244060 10.678767 6.102363 6.872631 37 H 4.438677 8.760766 11.443572 6.641580 7.325115 38 H 6.781004 10.850759 12.777543 8.053449 8.850166 39 H 7.136550 9.821456 9.898376 5.884270 7.585512 40 H 4.947144 7.438955 8.102947 3.722224 5.737621 41 H 6.626895 4.525418 2.587813 2.262095 3.774388 42 H 8.892779 4.508233 2.604046 6.006748 6.171290 43 H 7.356750 2.555412 4.515819 5.784611 5.521237 44 H 4.110388 2.428481 6.196035 3.377115 2.078060 45 H 3.516382 3.925138 6.777556 2.722782 2.046660 46 H 4.227415 4.623903 5.581773 2.690690 5.275181 47 H 3.465041 4.301281 6.662773 3.981782 6.001406 48 H 4.619027 3.402235 4.970495 3.386428 5.314291 6 7 8 9 10 6 N 0.000000 7 N 2.257375 0.000000 8 N 4.540651 6.506837 0.000000 9 N 9.307108 11.412995 7.643380 0.000000 10 C 1.321476 1.362260 5.837264 10.112047 0.000000 11 C 2.207616 1.324312 5.720952 11.450634 2.101001 12 C 2.454280 3.619040 3.389729 10.083262 3.498866 13 C 3.380863 4.461394 3.010461 10.073859 4.374015 14 C 4.684564 5.943446 2.491173 10.077679 5.804818 15 C 5.857946 7.017211 3.204547 10.413804 6.908385 16 C 4.779354 6.473424 1.302546 8.902889 6.051294 17 C 6.085022 8.077023 2.310400 7.757026 7.400111 18 C 5.326625 7.434557 1.384576 6.864394 6.635300 19 C 8.373514 10.530800 6.502395 1.156811 9.258979 20 C 5.731436 7.957222 2.472135 5.391180 6.962660 21 C 6.612941 8.860272 3.741597 4.826258 7.799055 22 C 7.351018 9.602544 4.889411 3.503068 8.434505 23 C 7.315784 9.529832 5.105939 2.585070 8.314738 24 C 6.526053 8.693347 4.268477 3.508257 7.530679 25 C 5.688410 7.872556 2.886982 4.830986 6.818529 26 C 4.116765 4.432653 4.477156 11.431103 4.754774 27 C 4.486659 4.531211 5.254241 11.626281 4.878744 28 C 5.573261 5.121464 6.596628 12.946343 5.734454 29 C 6.278678 5.605466 7.264300 14.028225 6.423041 30 C 6.023258 5.524141 6.728988 13.878613 6.331420 31 C 5.012893 4.959457 5.400533 12.647474 5.548110 32 H 2.102588 2.155743 6.472338 9.854700 1.079600 33 H 3.236407 2.147702 6.199493 12.378252 3.156991 34 H 3.393438 5.125145 1.982578 8.231498 4.526279 35 H 5.134274 6.156508 3.321953 10.959553 6.192615 36 H 6.942066 8.955360 3.352759 7.710384 8.240238 37 H 6.949265 9.150805 4.080041 5.625826 8.154645 38 H 8.159386 10.394301 5.843480 3.486941 9.209279 39 H 6.809348 8.869468 4.906240 3.496472 7.703137 40 H 5.308930 7.382619 2.546992 5.641361 6.417168 41 H 4.266905 4.574928 5.016343 10.837367 4.668383 42 H 7.223993 6.333335 8.335522 15.033880 7.248451 43 H 6.821047 6.204666 7.479415 14.782156 7.103153 44 H 3.257718 3.973577 4.068902 10.981535 4.128085 45 H 2.516199 4.191953 2.760673 9.228096 3.753102 46 H 5.807423 7.097723 3.037802 9.705407 6.847113 47 H 6.741828 7.988671 3.497772 10.592869 7.852761 48 H 6.200265 7.027666 4.210022 11.381167 7.111802 11 12 13 14 15 11 C 0.000000 12 C 2.540694 0.000000 13 C 3.407072 1.563172 0.000000 14 C 4.820562 2.553734 1.576384 0.000000 15 C 5.940760 3.943801 2.589397 1.542233 0.000000 16 C 5.479167 2.974205 2.544258 1.511370 2.498039 17 C 7.244206 4.796835 4.852721 3.932103 4.699807 18 C 6.726097 4.401674 4.313658 3.689458 4.382255 19 C 10.485229 9.007818 8.992242 8.950328 9.315871 20 C 7.459389 5.389442 5.333752 4.956197 5.520836 21 C 8.432337 6.422574 6.573741 6.168095 6.812565 22 C 9.327203 7.509523 7.646348 7.369268 7.932540 23 C 9.359364 7.716843 7.691853 7.573688 7.986451 24 C 8.492489 6.883182 6.666496 6.630511 6.924602 25 C 7.504715 5.681895 5.409021 5.267237 5.611885 26 C 3.334669 2.541698 1.533415 2.557363 3.029762 27 C 3.732377 3.596365 2.545621 3.659989 3.735010 28 C 4.406225 4.743381 3.817915 4.799019 4.710702 29 C 4.747023 5.127570 4.370141 5.149099 5.121532 30 C 4.436978 4.451736 3.865491 4.431425 4.627355 31 C 3.739697 3.168927 2.576596 3.130670 3.601951 32 H 3.143403 4.484036 5.309424 6.719253 7.779761 33 H 1.078419 2.878331 3.586807 4.877219 5.931194 34 H 4.455842 2.700409 1.943630 2.487804 3.081246 35 H 4.921224 2.743866 2.171937 1.090709 2.151401 36 H 8.154912 5.749850 5.908117 4.965022 5.695257 37 H 8.652311 6.564802 6.857539 6.331922 7.086816 38 H 10.149932 8.361036 8.600850 8.295274 8.907084 39 H 8.760643 7.347201 7.010464 7.105360 7.264717 40 H 6.975906 5.210548 4.705117 4.651457 4.846549 41 H 3.997377 3.822446 2.738802 3.913097 3.918224 42 H 5.579134 6.174596 5.452139 6.197493 6.081614 43 H 5.098294 5.140515 4.713298 5.096295 5.316847 44 H 2.749091 1.088644 2.195545 2.807938 4.236268 45 H 3.315230 1.088018 2.179917 2.739576 4.194757 46 H 6.162962 4.273879 2.837006 2.183877 1.090883 47 H 6.875658 4.722124 3.532729 2.171497 1.091554 48 H 5.920451 4.266984 2.849743 2.182148 1.091144 16 17 18 19 20 16 C 0.000000 17 C 2.444592 0.000000 18 C 2.237235 1.370655 0.000000 19 C 7.754481 6.615161 5.707620 0.000000 20 C 3.606763 2.537580 1.473310 4.234402 0.000000 21 C 4.733742 3.032602 2.507215 3.719650 1.405115 22 C 5.991484 4.410162 3.780298 2.453734 2.428096 23 C 6.342488 5.212133 4.279358 1.428277 2.806126 24 C 5.558979 4.948285 3.772909 2.453249 2.428527 25 C 4.174593 3.767728 2.494623 3.720226 1.404520 26 C 3.893998 6.287083 5.808429 10.376142 6.826851 27 C 4.919197 7.298148 6.626416 10.635108 7.455014 28 C 6.165828 8.582065 7.972291 11.973906 8.830552 29 C 6.611436 9.032851 8.611282 13.016380 9.620657 30 C 5.891693 8.244876 8.006408 12.816995 9.151494 31 C 4.548756 6.883884 6.652050 11.566723 7.819231 32 H 6.846274 8.007495 7.160658 9.092216 7.283905 33 H 5.745735 7.651050 7.261800 11.383377 8.140992 34 H 2.470700 4.256007 3.244528 7.173879 3.857175 35 H 2.115285 4.262146 4.334462 9.818797 5.709573 36 H 3.500995 1.078189 2.213283 6.609343 2.940908 37 H 4.840501 2.748356 2.732998 4.581783 2.163729 38 H 6.875201 5.069915 4.650324 2.678059 3.408407 39 H 6.198096 5.884258 4.639625 2.677602 3.408997 40 H 3.801685 4.041858 2.698173 4.589737 2.153830 41 H 4.952040 7.215920 6.368000 9.889549 7.010198 42 H 7.673167 10.096487 9.685625 14.036715 10.689952 43 H 6.527099 8.793063 8.697192 13.702312 9.917835 44 H 3.355967 5.102162 4.983792 9.889235 6.114507 45 H 2.557829 3.937456 3.542168 8.140620 4.486989 46 H 2.789235 4.832483 4.237172 8.644158 5.143043 47 H 2.701977 4.503941 4.426695 9.486677 5.622131 48 H 3.450973 5.730433 5.436554 10.298122 6.568301 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.414232 1.404361 0.000000 24 C 2.791809 2.429316 1.402933 0.000000 25 C 2.417005 2.791713 2.414058 1.387072 0.000000 26 C 8.093387 9.143336 9.113154 8.012840 6.797221 27 C 8.779598 9.697456 9.469917 8.258341 7.167266 28 C 10.158860 11.079270 10.830162 9.597035 8.526883 29 C 10.913608 11.933454 11.809914 10.629933 9.478322 30 C 10.379961 11.498865 11.536557 10.449784 9.210156 31 C 9.022949 10.163779 10.259864 9.223970 7.954780 32 H 8.023963 8.497360 8.285448 7.563531 7.034989 33 H 9.146767 10.124500 10.207865 9.318118 8.250882 34 H 5.188465 6.081954 5.925208 4.802917 3.614829 35 H 6.808313 8.081711 8.418639 7.565225 6.188658 36 H 2.936838 4.256239 5.278532 5.288905 4.291792 37 H 1.082724 2.130205 3.389065 3.874322 3.404216 38 H 2.144727 1.082677 2.160143 3.410760 3.874368 39 H 3.874644 3.411034 2.158801 1.082837 2.146167 40 H 3.398171 3.873345 3.393261 2.139076 1.081640 41 H 8.351415 9.154538 8.795916 7.533975 6.545098 42 H 11.989849 12.999770 12.848756 11.648460 10.517219 43 H 11.100619 12.272021 12.392749 11.351162 10.078238 44 H 7.065092 8.232607 8.567455 7.805984 6.565799 45 H 5.423238 6.526407 6.833008 6.118607 4.927973 46 H 6.501177 7.493658 7.377638 6.219741 4.986673 47 H 6.821939 7.982631 8.142226 7.175802 5.860570 48 H 7.873782 8.982292 8.990031 7.878775 6.592770 26 27 28 29 30 26 C 0.000000 27 C 1.398869 0.000000 28 C 2.409898 1.384396 0.000000 29 C 2.836783 2.432991 1.384557 0.000000 30 C 2.450670 2.787747 2.377280 1.391825 0.000000 31 C 1.395970 2.376226 2.712938 2.394656 1.384596 32 H 5.736432 5.732459 6.562759 7.334293 7.340802 33 H 3.142703 3.626867 4.045904 4.087504 3.654788 34 H 3.210415 3.619166 5.000047 5.891859 5.652535 35 H 2.779048 4.072102 5.024502 5.080346 4.112552 36 H 7.336241 8.370346 9.648509 10.067102 9.233507 37 H 8.385787 9.210971 10.575812 11.217937 10.561451 38 H 10.113425 10.712570 12.096472 12.921505 12.441192 39 H 8.242451 8.306184 9.593850 10.717947 10.677540 40 H 5.992638 6.248239 7.584462 8.583347 8.406062 41 H 2.150476 1.080243 2.142658 3.403215 3.867798 42 H 3.918869 3.408267 2.149316 1.082265 2.163686 43 H 3.415940 3.869678 3.373386 2.161857 1.082438 44 H 2.781042 4.020841 4.971249 5.057670 4.138645 45 H 3.478983 4.491245 5.722539 6.172974 5.484304 46 H 3.379543 3.753563 4.813044 5.484409 5.232555 47 H 4.028852 4.793964 5.689900 5.974664 5.376383 48 H 2.694352 3.263397 3.984705 4.259580 3.829550 31 32 33 34 35 31 C 0.000000 32 H 6.591754 0.000000 33 H 3.150790 4.169900 0.000000 34 H 4.454183 5.177076 5.002492 0.000000 35 H 2.837270 7.176475 4.781681 3.493282 0.000000 36 H 7.875688 8.796687 8.568784 5.298367 5.201273 37 H 9.183204 8.437996 9.307001 5.716518 6.818251 38 H 11.090772 9.225615 10.953992 7.102762 8.944134 39 H 9.526034 7.657867 9.606829 5.078721 8.104479 40 H 7.208917 6.703414 7.678729 2.827567 5.658175 41 H 3.365280 5.386778 4.163627 3.180335 4.560771 42 H 3.387235 8.117560 4.856293 6.942667 6.085543 43 H 2.136723 8.130350 4.187427 6.574049 4.575602 44 H 2.893818 5.158535 2.732286 3.670923 2.552908 45 H 4.158257 4.598624 3.814338 2.584558 3.035850 46 H 4.254835 7.618386 6.300473 2.672131 3.065233 47 H 4.395273 8.722904 6.834392 3.898860 2.493972 48 H 3.039760 8.026739 5.749063 3.744461 2.478085 36 37 38 39 40 36 H 0.000000 37 H 2.324133 0.000000 38 H 4.713915 2.450969 0.000000 39 H 6.299349 4.957132 4.306512 0.000000 40 H 4.765500 4.301696 4.956006 2.465343 0.000000 41 H 8.290565 8.892702 10.191182 7.480466 5.583107 42 H 11.126448 12.299187 13.993002 11.696629 9.601883 43 H 9.731401 11.199347 13.183291 11.631098 9.315064 44 H 5.985089 7.062475 9.028203 8.332835 6.144770 45 H 4.841747 5.523159 7.339038 6.691120 4.625621 46 H 5.839663 6.932023 8.515146 6.443809 4.113378 47 H 5.390848 7.004505 8.907996 7.592198 5.208565 48 H 6.722373 8.148454 9.966693 8.144940 5.763645 41 42 43 44 45 41 H 0.000000 42 H 4.286896 0.000000 43 H 4.949856 2.519067 0.000000 44 H 4.488867 6.058345 4.628231 0.000000 45 H 4.552204 7.231419 6.146851 1.763825 0.000000 46 H 3.635817 6.434231 6.043115 4.798735 4.439646 47 H 5.000721 6.884781 5.925266 4.895580 4.832756 48 H 3.652940 5.152827 4.500439 4.437512 4.754838 46 47 48 46 H 0.000000 47 H 1.770702 0.000000 48 H 1.772820 1.766720 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): 0.2275493 0.0709536 0.0645613 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 3101.3271576192 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= 0.024569 0.005262 -0.007787 Rot= 1.000000 -0.000160 0.000500 -0.000484 Ang= -0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3633 3388. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2852 2422. Error on total polarization charges = 0.01794 SCF Done: E(RB3LYP) = -1795.82144744 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000017064 0.000485422 -0.000202333 2 9 0.000230195 0.001014903 0.000039168 3 9 -0.000280556 0.000052235 0.000120290 4 8 -0.000452192 -0.000467251 0.000814991 5 7 0.000928123 -0.000102292 0.000807605 6 7 -0.000301609 -0.001464993 0.000992436 7 7 -0.000196879 0.000595082 -0.000716108 8 7 0.000013465 -0.000078952 -0.000507233 9 7 -0.000180701 0.000297282 -0.000539782 10 6 -0.002266823 0.000057356 -0.001329508 11 6 0.001082749 0.000483863 0.000450449 12 6 0.001000595 -0.000044389 -0.000389965 13 6 -0.001013230 -0.000178324 -0.000055585 14 6 0.000088478 0.000234294 0.000541257 15 6 0.000085985 -0.000016742 0.000163552 16 6 -0.000201425 -0.000643120 -0.000033000 17 6 -0.000052097 -0.000082511 -0.000180638 18 6 0.000544885 -0.000160526 -0.000074996 19 6 0.000279293 -0.000543345 0.001082622 20 6 0.000247179 -0.000059845 -0.000027775 21 6 0.000235900 -0.000223085 -0.000545621 22 6 0.000355678 -0.000092884 -0.000494037 23 6 0.000168074 0.000037911 -0.000168110 24 6 -0.000533410 0.000177289 0.000478780 25 6 -0.000515164 0.000267197 0.000158286 26 6 -0.000300530 -0.000759048 -0.000198100 27 6 0.000215204 0.000167596 0.000266219 28 6 0.000099958 0.000093751 -0.000029171 29 6 0.000391973 -0.000196902 -0.000209515 30 6 -0.000079766 0.000031866 0.000224427 31 6 -0.000043855 0.000173311 0.000028585 32 1 -0.000159494 -0.000067975 -0.000086313 33 1 0.000111171 0.000126158 -0.000251346 34 1 0.000427848 0.000821489 0.000016638 35 1 0.000227586 -0.000263417 0.000237344 36 1 0.000048213 0.000005774 -0.000080200 37 1 -0.000076033 0.000103917 -0.000057417 38 1 0.000223074 -0.000093283 0.000018821 39 1 0.000014583 0.000010109 0.000194994 40 1 -0.000125543 0.000096971 -0.000022767 41 1 0.000040861 -0.000097207 0.000061457 42 1 0.000062986 -0.000036241 0.000070231 43 1 -0.000081149 -0.000004043 0.000059220 44 1 -0.000443605 0.000447581 -0.000554350 45 1 0.000197236 0.000029980 0.000065906 46 1 -0.000049274 0.000008270 -0.000115783 47 1 -0.000117444 -0.000139786 -0.000020191 48 1 0.000132421 -0.000003445 -0.000003438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266823 RMS 0.000437371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815376 RMS 0.000424020 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= 7.63D-05 DEPred=-1.81D-04 R=-4.22D-01 Trust test=-4.22D-01 RLast= 1.76D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00216 0.00233 0.00259 0.00562 0.00698 Eigenvalues --- 0.00966 0.01093 0.01173 0.01325 0.01507 Eigenvalues --- 0.01596 0.01638 0.01693 0.01761 0.01781 Eigenvalues --- 0.01952 0.02044 0.02057 0.02116 0.02122 Eigenvalues --- 0.02144 0.02152 0.02156 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02199 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02283 0.02319 0.02417 Eigenvalues --- 0.02471 0.02512 0.02557 0.03981 0.04367 Eigenvalues --- 0.04710 0.05297 0.05361 0.05430 0.05582 Eigenvalues --- 0.05857 0.06410 0.07193 0.09672 0.12694 Eigenvalues --- 0.14795 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16738 Eigenvalues --- 0.17337 0.17822 0.19253 0.21832 0.22040 Eigenvalues --- 0.22247 0.22571 0.23196 0.23538 0.23707 Eigenvalues --- 0.23743 0.24343 0.24667 0.24849 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25357 0.26463 0.27476 0.28293 0.28530 Eigenvalues --- 0.29349 0.30985 0.32135 0.33210 0.34560 Eigenvalues --- 0.34588 0.34684 0.34749 0.34919 0.34987 Eigenvalues --- 0.35367 0.35575 0.35645 0.35646 0.35675 Eigenvalues --- 0.35728 0.35773 0.35954 0.36112 0.36166 Eigenvalues --- 0.36267 0.36801 0.40824 0.41424 0.41920 Eigenvalues --- 0.42176 0.42731 0.43281 0.45166 0.45375 Eigenvalues --- 0.46151 0.46384 0.46438 0.46738 0.46961 Eigenvalues --- 0.47898 0.48006 0.48222 0.48834 0.49826 Eigenvalues --- 0.50950 0.51409 0.53161 0.53532 0.58645 Eigenvalues --- 0.61779 0.64262 1.30307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.22699256D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36872 0.34903 0.28224 Iteration 1 RMS(Cart)= 0.08095958 RMS(Int)= 0.00063489 Iteration 2 RMS(Cart)= 0.00184374 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30926 -0.00038 0.00196 -0.00437 -0.00241 3.30685 R2 3.25959 0.00032 0.00142 -0.00209 -0.00068 3.25892 R3 2.58462 0.00008 0.00094 -0.00161 -0.00068 2.58395 R4 2.57014 -0.00031 -0.00538 0.00973 0.00435 2.57449 R5 2.67685 -0.00006 -0.00378 0.00691 0.00313 2.67998 R6 1.84372 -0.00046 -0.00279 0.00514 0.00235 1.84608 R7 2.57199 -0.00112 -0.00102 0.00075 -0.00027 2.57172 R8 2.54891 0.00071 0.00317 -0.00505 -0.00189 2.54702 R9 2.75267 -0.00087 -0.00416 0.00684 0.00268 2.75535 R10 2.49723 0.00004 -0.00008 0.00016 0.00007 2.49730 R11 2.57430 -0.00006 -0.00029 0.00042 0.00013 2.57443 R12 2.50259 -0.00159 -0.00358 0.00521 0.00163 2.50422 R13 2.46146 -0.00020 -0.00121 0.00228 0.00107 2.46253 R14 2.61647 -0.00037 -0.00072 0.00108 0.00035 2.61682 R15 2.18606 -0.00058 -0.00077 0.00123 0.00045 2.18651 R16 2.04015 -0.00019 -0.00023 0.00011 -0.00012 2.04003 R17 2.03792 0.00016 0.00050 -0.00081 -0.00031 2.03761 R18 2.95397 -0.00057 -0.00021 -0.00034 -0.00055 2.95342 R19 2.05724 0.00073 0.00114 -0.00123 -0.00009 2.05715 R20 2.05606 0.00003 0.00076 -0.00140 -0.00064 2.05542 R21 2.97893 -0.00034 -0.00071 0.00168 0.00096 2.97990 R22 2.89773 -0.00026 0.00006 -0.00105 -0.00099 2.89674 R23 2.91440 0.00010 -0.00011 0.00039 0.00029 2.91469 R24 2.85608 -0.00084 -0.00137 0.00209 0.00072 2.85680 R25 2.06114 -0.00038 0.00068 -0.00152 -0.00084 2.06030 R26 2.06147 -0.00006 -0.00025 0.00036 0.00011 2.06158 R27 2.06274 0.00017 0.00042 -0.00052 -0.00010 2.06264 R28 2.06196 0.00000 0.00004 -0.00010 -0.00006 2.06191 R29 2.59016 0.00032 0.00019 -0.00021 -0.00003 2.59014 R30 2.03748 -0.00009 -0.00014 0.00011 -0.00003 2.03746 R31 2.78415 0.00012 0.00009 0.00004 0.00014 2.78429 R32 2.69905 0.00050 0.00134 -0.00189 -0.00055 2.69851 R33 2.65528 -0.00044 -0.00113 0.00160 0.00047 2.65576 R34 2.65416 -0.00071 -0.00130 0.00167 0.00037 2.65453 R35 2.61886 0.00030 0.00016 0.00002 0.00018 2.61904 R36 2.04605 0.00008 0.00046 -0.00075 -0.00029 2.04576 R37 2.65386 -0.00061 -0.00095 0.00109 0.00014 2.65399 R38 2.04596 -0.00002 0.00019 -0.00039 -0.00020 2.04577 R39 2.65116 -0.00041 -0.00086 0.00113 0.00027 2.65143 R40 2.62119 0.00036 0.00021 0.00000 0.00021 2.62139 R41 2.04626 -0.00006 0.00011 -0.00031 -0.00020 2.04607 R42 2.04400 0.00000 0.00015 -0.00028 -0.00013 2.04387 R43 2.64348 -0.00007 -0.00017 0.00013 -0.00004 2.64344 R44 2.63800 0.00037 -0.00008 0.00039 0.00031 2.63831 R45 2.61613 -0.00019 0.00061 -0.00134 -0.00073 2.61540 R46 2.04136 0.00011 0.00012 -0.00005 0.00007 2.04144 R47 2.61643 -0.00028 0.00059 -0.00134 -0.00074 2.61569 R48 2.63017 0.00035 0.00014 0.00015 0.00029 2.63045 R49 2.04518 -0.00007 0.00001 -0.00011 -0.00010 2.04508 R50 2.61651 -0.00005 -0.00008 0.00012 0.00004 2.61655 R51 2.04551 0.00004 0.00017 -0.00026 -0.00010 2.04541 A1 1.55989 -0.00049 -0.00112 0.00159 0.00047 1.56035 A2 1.87171 0.00007 0.00479 -0.00851 -0.00372 1.86798 A3 1.90427 0.00091 0.00021 0.00157 0.00178 1.90605 A4 2.11393 -0.00039 -0.00326 0.00477 0.00151 2.11544 A5 2.26499 -0.00052 0.00304 -0.00634 -0.00329 2.26169 A6 1.79858 -0.00180 -0.00189 -0.00053 -0.00242 1.79616 A7 1.79570 -0.00113 -0.00070 -0.00171 -0.00241 1.79329 A8 1.96686 -0.00001 0.00039 -0.00022 0.00018 1.96705 A9 1.99860 0.00182 0.00217 0.00049 0.00265 2.00125 A10 2.12807 -0.00095 -0.00103 -0.00047 -0.00150 2.12656 A11 2.15649 -0.00087 -0.00113 -0.00003 -0.00115 2.15534 A12 1.92763 0.00021 0.00022 0.00018 0.00040 1.92803 A13 2.14903 0.00013 -0.00011 0.00092 0.00081 2.14984 A14 2.20646 -0.00033 -0.00007 -0.00118 -0.00125 2.20521 A15 1.98596 0.00023 -0.00044 0.00168 0.00125 1.98721 A16 1.89535 -0.00016 0.00228 -0.00495 -0.00267 1.89268 A17 1.85317 -0.00009 -0.00153 0.00199 0.00046 1.85363 A18 1.92854 -0.00023 -0.00244 0.00393 0.00149 1.93003 A19 1.90780 0.00007 0.00069 -0.00122 -0.00053 1.90727 A20 1.88945 0.00019 0.00161 -0.00171 -0.00010 1.88934 A21 1.91599 0.00014 0.00194 -0.00456 -0.00262 1.91337 A22 1.92410 -0.00072 -0.00190 0.00431 0.00242 1.92652 A23 1.86727 0.00012 -0.00132 0.00049 -0.00083 1.86643 A24 1.89995 0.00062 0.00118 0.00014 0.00133 1.90128 A25 1.92558 -0.00106 -0.00152 0.00095 -0.00058 1.92500 A26 1.93095 0.00088 0.00157 -0.00135 0.00022 1.93117 A27 1.95922 0.00031 -0.00158 0.00243 0.00086 1.96009 A28 1.93651 -0.00033 -0.00275 0.00593 0.00318 1.93969 A29 1.87886 0.00005 0.00143 -0.00251 -0.00108 1.87778 A30 1.91600 -0.00048 -0.00080 -0.00091 -0.00169 1.91430 A31 1.89146 -0.00008 0.00207 -0.00412 -0.00204 1.88941 A32 1.87914 0.00056 0.00193 -0.00127 0.00065 1.87979 A33 1.93572 0.00010 -0.00187 0.00356 0.00170 1.93741 A34 1.91793 0.00012 0.00208 -0.00324 -0.00116 1.91677 A35 1.93304 -0.00005 -0.00020 0.00005 -0.00015 1.93289 A36 1.89289 -0.00007 0.00054 -0.00101 -0.00047 1.89241 A37 1.89674 -0.00010 -0.00112 0.00151 0.00040 1.89713 A38 1.88633 0.00000 0.00060 -0.00096 -0.00036 1.88597 A39 1.97864 0.00054 0.00045 -0.00057 -0.00012 1.97852 A40 2.13286 0.00093 -0.00127 0.00333 0.00206 2.13492 A41 2.17139 -0.00148 0.00093 -0.00315 -0.00222 2.16917 A42 1.93009 0.00031 0.00030 0.00012 0.00042 1.93051 A43 2.10250 -0.00015 0.00103 -0.00218 -0.00116 2.10134 A44 2.25034 -0.00016 -0.00134 0.00210 0.00076 2.25110 A45 1.98922 -0.00037 -0.00002 -0.00095 -0.00097 1.98825 A46 2.08983 0.00014 -0.00051 0.00143 0.00092 2.09075 A47 2.20403 0.00023 0.00052 -0.00047 0.00004 2.20407 A48 2.11430 0.00021 0.00106 -0.00161 -0.00055 2.11375 A49 2.09734 0.00012 -0.00025 0.00081 0.00056 2.09790 A50 2.07154 -0.00033 -0.00081 0.00080 -0.00001 2.07153 A51 2.11032 0.00020 0.00039 -0.00031 0.00008 2.11041 A52 2.09961 -0.00021 -0.00109 0.00147 0.00038 2.10000 A53 2.07314 0.00000 0.00067 -0.00112 -0.00045 2.07269 A54 2.09128 0.00025 0.00125 -0.00180 -0.00055 2.09073 A55 2.09697 0.00012 0.00127 -0.00187 -0.00060 2.09637 A56 2.09490 -0.00037 -0.00253 0.00368 0.00115 2.09605 A57 2.09520 0.00013 0.00077 -0.00108 -0.00031 2.09489 A58 2.09626 0.00043 0.00170 -0.00237 -0.00067 2.09559 A59 2.09173 -0.00056 -0.00248 0.00345 0.00097 2.09270 A60 2.09129 0.00039 0.00186 -0.00264 -0.00078 2.09051 A61 2.09459 -0.00038 -0.00242 0.00351 0.00109 2.09568 A62 2.09730 -0.00001 0.00056 -0.00088 -0.00031 2.09699 A63 2.11015 0.00005 -0.00022 0.00051 0.00029 2.11044 A64 2.08574 -0.00019 -0.00161 0.00251 0.00090 2.08665 A65 2.08726 0.00014 0.00183 -0.00303 -0.00120 2.08606 A66 2.10166 -0.00132 -0.00112 -0.00017 -0.00128 2.10038 A67 2.14872 0.00121 0.00020 0.00135 0.00156 2.15028 A68 2.03280 0.00011 0.00087 -0.00117 -0.00029 2.03251 A69 2.09369 0.00007 0.00049 -0.00099 -0.00050 2.09319 A70 2.09045 -0.00007 -0.00131 0.00228 0.00097 2.09142 A71 2.09904 0.00000 0.00082 -0.00130 -0.00048 2.09857 A72 2.06526 0.00002 0.00172 -0.00314 -0.00142 2.06384 A73 2.07179 -0.00006 0.00009 -0.00025 -0.00017 2.07163 A74 2.14613 0.00005 -0.00181 0.00339 0.00158 2.14772 A75 2.05593 -0.00001 0.00136 -0.00255 -0.00118 2.05475 A76 2.10708 -0.00006 -0.00252 0.00448 0.00196 2.10904 A77 2.12017 0.00008 0.00116 -0.00194 -0.00078 2.11939 A78 2.08036 0.00011 -0.00012 0.00042 0.00030 2.08067 A79 2.11685 0.00004 0.00146 -0.00251 -0.00105 2.11580 A80 2.08597 -0.00015 -0.00134 0.00209 0.00075 2.08672 A81 2.08235 0.00063 0.00089 -0.00074 0.00015 2.08250 A82 2.04339 -0.00032 -0.00009 -0.00014 -0.00024 2.04315 A83 2.15744 -0.00031 -0.00079 0.00088 0.00009 2.15754 A84 3.13494 0.00055 0.00447 0.00127 0.00575 3.14069 A85 3.14611 -0.00021 -0.00270 0.00247 -0.00023 3.14588 D1 0.00271 -0.00011 -0.00341 0.00556 0.00215 0.00486 D2 3.11942 -0.00019 0.00288 -0.01099 -0.00813 3.11129 D3 0.00459 0.00010 0.00240 -0.00325 -0.00086 0.00373 D4 -3.11461 0.00004 0.00293 -0.00494 -0.00201 -3.11662 D5 1.29995 0.00004 -0.03319 0.05079 0.01760 1.31756 D6 -0.79298 -0.00036 -0.03470 0.05080 0.01611 -0.77687 D7 -2.89362 -0.00109 -0.03471 0.04968 0.01497 -2.87865 D8 -0.00390 0.00008 0.00137 -0.00169 -0.00032 -0.00422 D9 3.13703 0.00008 -0.00160 0.00466 0.00306 3.14009 D10 0.00302 -0.00005 -0.00112 0.00109 -0.00003 0.00299 D11 -3.12633 -0.00008 -0.00430 0.00708 0.00278 -3.12355 D12 -3.13783 -0.00006 0.00221 -0.00599 -0.00378 3.14157 D13 0.01600 -0.00009 -0.00096 -0.00000 -0.00097 0.01503 D14 -1.64269 -0.00011 -0.00734 0.01474 0.00740 -1.63529 D15 2.48488 0.00015 -0.00559 0.01220 0.00661 2.49149 D16 0.45649 0.00005 -0.00778 0.01558 0.00780 0.46429 D17 1.49809 -0.00010 -0.01101 0.02255 0.01154 1.50963 D18 -0.65753 0.00016 -0.00926 0.02001 0.01075 -0.64678 D19 -2.68591 0.00006 -0.01145 0.02339 0.01194 -2.67398 D20 0.00363 -0.00007 -0.00121 0.00180 0.00058 0.00421 D21 3.13679 0.00001 -0.00007 0.00044 0.00037 3.13716 D22 -0.00190 0.00004 0.00057 -0.00118 -0.00061 -0.00251 D23 -3.13491 -0.00005 -0.00059 0.00021 -0.00039 -3.13529 D24 -0.00075 0.00001 0.00036 0.00001 0.00036 -0.00039 D25 3.12810 0.00004 0.00366 -0.00621 -0.00254 3.12556 D26 -0.00926 0.00009 0.00344 -0.00628 -0.00284 -0.01210 D27 -3.12533 0.00013 -0.00298 0.01059 0.00760 -3.11773 D28 0.01309 -0.00002 -0.00156 0.00374 0.00218 0.01527 D29 3.13975 -0.00004 -0.00216 0.00391 0.00175 3.14149 D30 0.94643 0.00015 -0.00996 0.01371 0.00375 0.95019 D31 3.05402 -0.00026 -0.01035 0.01629 0.00594 3.05996 D32 -1.10720 0.00055 -0.00861 0.01531 0.00670 -1.10050 D33 3.08389 -0.00006 -0.00914 0.01143 0.00229 3.08619 D34 -1.09170 -0.00047 -0.00954 0.01402 0.00448 -1.08723 D35 1.03026 0.00034 -0.00779 0.01303 0.00524 1.03550 D36 -1.12170 0.00007 -0.00822 0.01096 0.00274 -1.11896 D37 0.98588 -0.00034 -0.00861 0.01355 0.00493 0.99081 D38 3.10785 0.00048 -0.00687 0.01256 0.00569 3.11354 D39 -1.06148 -0.00031 -0.00852 -0.05053 -0.05905 -1.12052 D40 1.08955 -0.00096 -0.01270 -0.04555 -0.05826 1.03129 D41 3.14158 -0.00043 -0.01106 -0.04528 -0.05634 3.08524 D42 3.11912 -0.00043 -0.01049 -0.04765 -0.05814 3.06098 D43 -1.01304 -0.00108 -0.01468 -0.04268 -0.05736 -1.07040 D44 1.03899 -0.00055 -0.01304 -0.04240 -0.05544 0.98355 D45 1.00043 -0.00007 -0.01037 -0.04807 -0.05843 0.94200 D46 -3.13173 -0.00071 -0.01455 -0.04309 -0.05764 3.09381 D47 -1.07971 -0.00019 -0.01291 -0.04282 -0.05572 -1.13543 D48 -0.05087 0.00050 0.02513 0.00978 0.03491 -0.01596 D49 3.09288 0.00092 0.03182 0.00716 0.03898 3.13187 D50 2.03256 0.00015 0.02583 0.00511 0.03094 2.06350 D51 -1.10687 0.00057 0.03252 0.00249 0.03501 -1.07186 D52 -2.14714 0.00079 0.02734 0.00503 0.03237 -2.11478 D53 0.99661 0.00122 0.03403 0.00241 0.03644 1.03305 D54 1.03734 -0.00028 -0.00768 0.01442 0.00674 1.04408 D55 3.13009 -0.00023 -0.00685 0.01333 0.00648 3.13656 D56 -1.07019 -0.00019 -0.00490 0.01010 0.00520 -1.06499 D57 -1.12516 0.00028 -0.00245 0.00571 0.00326 -1.12190 D58 0.96759 0.00032 -0.00162 0.00461 0.00300 0.97059 D59 3.05050 0.00037 0.00033 0.00139 0.00172 3.05222 D60 3.11007 -0.00009 -0.00552 0.01012 0.00459 3.11467 D61 -1.08037 -0.00004 -0.00469 0.00902 0.00433 -1.07603 D62 1.00254 0.00000 -0.00274 0.00580 0.00306 1.00560 D63 2.35081 -0.00005 -0.01046 0.00763 -0.00283 2.34798 D64 -0.81847 -0.00010 -0.00347 -0.01075 -0.01421 -0.83268 D65 -1.75668 -0.00023 -0.01495 0.01425 -0.00070 -1.75738 D66 1.35722 -0.00028 -0.00796 -0.00412 -0.01208 1.34514 D67 0.29895 -0.00027 -0.01179 0.00810 -0.00370 0.29526 D68 -2.87033 -0.00031 -0.00480 -0.01027 -0.01508 -2.88541 D69 -0.01074 -0.00006 -0.00105 0.00055 -0.00050 -0.01124 D70 -3.13625 -0.00005 -0.00039 0.00035 -0.00005 -3.13630 D71 3.10604 0.00000 -0.00160 0.00235 0.00075 3.10679 D72 -0.01947 0.00002 -0.00094 0.00215 0.00121 -0.01827 D73 2.85591 0.00005 -0.00514 0.01134 0.00619 2.86210 D74 -0.28872 0.00005 -0.00547 0.01182 0.00635 -0.28237 D75 -0.30260 0.00003 -0.00583 0.01152 0.00569 -0.29691 D76 2.83595 0.00003 -0.00616 0.01201 0.00585 2.84179 D77 3.12745 0.00000 -0.00117 0.00223 0.00106 3.12851 D78 -0.02972 -0.00003 -0.00333 0.00541 0.00207 -0.02765 D79 -0.01115 0.00001 -0.00085 0.00175 0.00090 -0.01024 D80 3.11487 -0.00003 -0.00301 0.00493 0.00192 3.11679 D81 -3.12986 0.00001 0.00140 -0.00239 -0.00099 -3.13085 D82 0.00366 0.00002 0.00206 -0.00346 -0.00140 0.00225 D83 0.00876 0.00001 0.00109 -0.00193 -0.00084 0.00792 D84 -3.14090 0.00002 0.00175 -0.00300 -0.00125 3.14103 D85 0.00631 -0.00002 -0.00020 -0.00003 -0.00023 0.00608 D86 3.13894 -0.00002 -0.00079 0.00094 0.00016 3.13910 D87 -3.11994 0.00002 0.00195 -0.00318 -0.00124 -3.12117 D88 0.01270 0.00001 0.00136 -0.00221 -0.00085 0.01185 D89 3.14028 0.00001 0.00090 -0.00153 -0.00064 3.13965 D90 0.00108 0.00002 0.00104 -0.00156 -0.00052 0.00056 D91 0.00763 0.00001 0.00146 -0.00248 -0.00101 0.00662 D92 -3.13157 0.00002 0.00160 -0.00250 -0.00090 -3.13247 D93 3.14056 -0.00000 -0.00067 0.00136 0.00070 3.14126 D94 0.00217 -0.00002 -0.00146 0.00237 0.00091 0.00309 D95 -0.00342 -0.00001 -0.00081 0.00139 0.00058 -0.00284 D96 3.14138 -0.00003 -0.00160 0.00240 0.00080 -3.14101 D97 -0.00159 -0.00000 -0.00026 0.00037 0.00010 -0.00148 D98 -3.13510 -0.00001 -0.00091 0.00141 0.00051 -3.13459 D99 3.13679 0.00001 0.00053 -0.00064 -0.00011 3.13668 D100 0.00328 0.00000 -0.00012 0.00041 0.00029 0.00357 D101 -3.13539 0.00010 0.00237 -0.00111 0.00127 -3.13413 D102 0.00625 0.00023 0.00113 0.00309 0.00421 0.01046 D103 0.00417 -0.00029 -0.00389 0.00135 -0.00254 0.00164 D104 -3.13737 -0.00016 -0.00513 0.00554 0.00041 -3.13696 D105 -0.00869 0.00039 -0.00037 0.00430 0.00393 -0.00476 D106 3.13659 -0.00016 -0.00342 0.00218 -0.00124 3.13535 D107 3.13498 0.00080 0.00609 0.00177 0.00786 -3.14034 D108 -0.00292 0.00025 0.00303 -0.00035 0.00269 -0.00023 D109 3.13905 0.00013 0.00212 -0.00143 0.00068 3.13973 D110 -0.00251 0.00013 0.00234 -0.00187 0.00047 -0.00205 D111 -0.00260 0.00000 0.00338 -0.00565 -0.00227 -0.00487 D112 3.13903 -0.00001 0.00360 -0.00609 -0.00249 3.13654 D113 3.14091 0.00010 0.00060 0.00081 0.00141 -3.14087 D114 0.00102 -0.00006 -0.00107 0.00102 -0.00005 0.00097 D115 -0.00072 0.00010 0.00038 0.00125 0.00163 0.00091 D116 -3.14061 -0.00006 -0.00129 0.00146 0.00017 -3.14044 D117 0.00205 -0.00015 -0.00133 -0.00019 -0.00152 0.00053 D118 -3.13802 -0.00025 -0.00180 -0.00101 -0.00281 -3.14083 D119 -3.14126 0.00001 0.00035 -0.00040 -0.00005 -3.14131 D120 0.00186 -0.00009 -0.00012 -0.00122 -0.00134 0.00051 D121 -3.13818 -0.00056 -0.00341 -0.00231 -0.00572 3.13928 D122 -0.00021 -0.00002 -0.00042 -0.00024 -0.00066 -0.00086 D123 0.00191 -0.00046 -0.00295 -0.00150 -0.00445 -0.00254 D124 3.13988 0.00007 0.00004 0.00057 0.00061 3.14050 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.329810 0.001800 NO RMS Displacement 0.081269 0.001200 NO Predicted change in Energy=-2.129479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944737 8.030878 6.762448 2 9 0 -1.997651 10.792975 2.705708 3 9 0 2.449930 9.259394 -0.027952 4 8 0 1.111741 8.482249 4.519271 5 7 0 1.097126 11.331238 5.053683 6 7 0 2.093903 11.168750 5.965862 7 7 0 2.626286 12.808932 4.506001 8 7 0 -0.478446 7.375207 6.525382 9 7 0 3.732063 4.016323 11.948393 10 6 0 2.984496 12.071522 5.594049 11 6 0 1.436274 12.314680 4.196679 12 6 0 -0.108220 10.511996 5.097823 13 6 0 -0.041542 9.240003 4.192178 14 6 0 -1.344939 8.381796 4.418524 15 6 0 -1.413816 7.162377 3.476595 16 6 0 -1.452571 7.922449 5.854774 17 6 0 -2.158040 7.294625 8.108962 18 6 0 -0.848760 7.019193 7.811341 19 6 0 2.962336 4.528011 11.252362 20 6 0 0.134637 6.386338 8.707599 21 6 0 -0.086297 6.315520 10.093682 22 6 0 0.834221 5.705648 10.931251 23 6 0 2.009309 5.155461 10.393760 24 6 0 2.246624 5.225976 9.012697 25 6 0 1.316556 5.836517 8.184154 26 6 0 0.091546 9.642539 2.719087 27 6 0 1.220069 9.266588 1.982967 28 6 0 1.335563 9.642202 0.655919 29 6 0 0.373228 10.386157 -0.004652 30 6 0 -0.756687 10.767202 0.713466 31 6 0 -0.871383 10.392818 2.041564 32 1 0 3.913992 12.207397 6.126003 33 1 0 0.798638 12.640849 3.390658 34 1 0 0.924172 8.025159 5.362018 35 1 0 -2.201836 9.022954 4.210388 36 1 0 -2.703786 7.094220 9.016960 37 1 0 -0.977182 6.750951 10.528061 38 1 0 0.651953 5.660476 11.997412 39 1 0 3.151363 4.802250 8.595307 40 1 0 1.500598 5.882803 7.119363 41 1 0 1.997340 8.681317 2.452347 42 1 0 0.499953 10.659298 -1.044130 43 1 0 -1.544562 11.349044 0.252734 44 1 0 -0.957793 11.134173 4.821848 45 1 0 -0.231036 10.208333 6.135009 46 1 0 -0.558991 6.501881 3.628820 47 1 0 -2.326406 6.595881 3.670606 48 1 0 -1.428597 7.480462 2.432981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.998329 0.000000 3 F 8.759065 5.441116 0.000000 4 O 4.657316 4.277474 4.803326 0.000000 5 N 5.490803 3.921780 5.652047 2.898715 0.000000 6 N 5.989047 5.245056 6.300650 3.205394 1.360895 7 N 7.678388 5.355924 5.760820 4.584125 2.195874 8 N 2.562946 5.345935 7.421033 2.789036 4.505386 9 N 9.358971 12.813269 13.136456 9.055520 10.391722 10 C 7.269647 5.899066 6.308781 4.188703 2.098137 11 C 6.642845 4.041091 5.311288 3.859651 1.347826 12 C 4.119800 3.061227 5.864018 2.437806 1.458069 13 C 4.061627 2.906489 4.900746 1.418183 2.532197 14 C 2.859454 3.028788 5.911206 2.460796 3.881536 15 C 3.727578 3.757176 5.622087 3.034415 5.115803 16 C 1.749911 4.295771 7.184942 2.944935 4.331575 17 C 1.724546 6.438892 9.555264 4.998780 6.018727 18 C 2.552803 6.452044 8.795133 4.101442 5.475845 19 C 8.205054 11.700279 12.243121 8.024663 9.390768 20 C 3.996332 7.745179 9.482873 4.784316 6.223305 21 C 4.712776 8.847770 10.841878 6.099514 7.208294 22 C 6.088196 10.077695 11.633733 6.992855 8.140158 23 C 6.782111 10.341346 11.209304 6.810490 8.215152 24 C 6.315166 9.422497 9.901673 5.664111 7.366774 25 C 4.999508 8.097148 8.968796 4.524734 6.327713 26 C 5.307093 2.385042 3.640741 2.372284 3.051759 27 C 6.458794 3.633996 2.357203 2.657020 3.702322 28 C 7.629353 4.078753 1.362364 4.039935 4.716994 29 C 7.896194 3.623896 2.362801 4.963481 5.196534 30 C 6.990366 2.347271 3.620163 4.816241 4.753130 31 C 5.671358 1.367367 4.074146 3.704333 3.718673 32 H 8.055467 6.974707 6.978923 4.930611 3.138831 33 H 6.828884 3.420968 5.084083 4.320388 2.137716 34 H 4.114572 4.822223 5.736117 0.976901 3.324928 35 H 2.837098 2.332108 6.297488 3.371582 4.113693 36 H 2.453204 7.349239 10.632930 6.059215 6.935908 37 H 4.437266 8.863888 11.378347 6.592917 7.433074 38 H 6.779368 10.940691 12.680470 8.006023 8.976140 39 H 7.137635 9.853349 9.732354 5.858030 7.706534 40 H 4.950012 7.471806 7.961577 3.697136 5.840828 41 H 6.589701 4.525842 2.586676 2.257451 3.820918 42 H 8.928446 4.507459 2.606676 6.005435 6.163720 43 H 7.439562 2.555696 4.516790 5.785999 5.479776 44 H 4.164651 2.382387 6.216746 3.377458 2.077324 45 H 3.535415 3.901645 6.787500 2.719012 2.047974 46 H 4.224836 4.619023 5.479915 2.739728 5.300533 47 H 3.464251 4.319110 6.602047 4.012414 6.004754 48 H 4.620165 3.372083 4.925826 3.436496 5.298664 6 7 8 9 10 6 N 0.000000 7 N 2.259385 0.000000 8 N 4.617468 6.575912 0.000000 9 N 9.467390 11.572463 7.643268 0.000000 10 C 1.321513 1.362327 5.908868 10.287020 0.000000 11 C 2.208084 1.325177 5.786830 11.585441 2.099704 12 C 2.456453 3.619902 3.466184 10.191754 3.499036 13 C 3.380258 4.466883 3.018640 10.083937 4.374888 14 C 4.689030 5.947925 2.490558 10.076320 5.808610 15 C 5.878057 7.018951 3.196140 10.399475 6.923038 16 C 4.809187 6.506456 1.303115 8.903395 6.080324 17 C 6.138464 8.141172 2.309817 7.757694 7.455817 18 C 5.411458 7.518130 1.384763 6.864136 6.718352 19 C 8.532331 10.686438 6.503065 1.157050 9.429823 20 C 5.850412 8.069167 2.473016 5.390843 7.080763 21 C 6.733945 8.985804 3.742925 4.827643 7.925151 22 C 7.489150 9.744330 4.891033 3.505123 8.581011 23 C 7.468138 9.675845 5.106912 2.585034 8.474675 24 C 6.680052 8.829251 4.269888 3.505439 7.687204 25 C 5.827332 7.991168 2.888100 4.828797 6.954563 26 C 4.108564 4.432157 4.466942 11.405602 4.747054 27 C 4.499472 4.570705 5.205363 11.540585 4.901099 28 C 5.576820 5.149494 6.548320 12.841873 5.745060 29 C 6.262604 5.593934 7.241030 13.954635 6.403486 30 C 5.989554 5.476905 6.735088 13.854487 6.286317 31 C 4.979468 4.913731 5.418948 12.648979 5.505089 32 H 2.101704 2.155096 6.542406 10.051220 1.079538 33 H 3.236736 2.147683 6.259746 12.498891 3.155478 34 H 3.408088 5.149217 1.934733 8.205812 4.546628 35 H 5.112680 6.142620 3.323302 10.961489 6.173032 36 H 6.994913 9.023101 3.352469 7.712775 8.297373 37 H 7.054231 9.270885 4.081651 5.627835 8.267275 38 H 8.294571 10.541330 5.844760 3.491808 9.356566 39 H 6.968825 9.005835 4.907159 3.492575 7.866238 40 H 5.442776 7.487863 2.548863 5.637616 6.544370 41 H 4.305976 4.652986 4.942170 10.721302 4.726337 42 H 7.206955 6.320299 8.309033 14.945946 7.227223 43 H 6.775747 6.133313 7.501605 14.778362 7.040169 44 H 3.259265 3.968652 4.154711 11.110634 4.125113 45 H 2.521181 4.192979 2.870575 9.372437 3.755497 46 H 5.854851 7.119995 3.026426 9.685372 6.887621 47 H 6.761542 7.989308 3.488846 10.577377 7.866889 48 H 6.204250 7.009428 4.202572 11.365551 7.109541 11 12 13 14 15 11 C 0.000000 12 C 2.539132 0.000000 13 C 3.411392 1.562883 0.000000 14 C 4.822027 2.555127 1.576894 0.000000 15 C 5.931927 3.943717 2.590699 1.542386 0.000000 16 C 5.512385 3.014300 2.547778 1.511753 2.496987 17 C 7.309309 4.860061 4.858524 3.932227 4.693632 18 C 6.806566 4.484557 4.322260 3.689728 4.373764 19 C 10.618085 9.116728 9.004018 8.950174 9.303394 20 C 7.562268 5.487305 5.344480 4.956528 5.510295 21 C 8.548847 6.524531 6.586528 6.169368 6.801861 22 C 9.454957 7.616958 7.659877 7.370625 7.921339 23 C 9.486126 7.824535 7.703836 7.573881 7.974501 24 C 8.608160 6.986669 6.677239 6.630607 6.913530 25 C 7.607948 5.780616 5.418857 5.267064 5.601245 26 C 3.336451 2.540521 1.532888 2.557548 2.998523 27 C 3.773344 3.608007 2.544206 3.646102 3.687272 28 C 4.437259 4.750954 3.816191 4.788623 4.654550 29 C 4.743464 5.126683 4.370251 5.151121 5.070046 30 C 4.397333 4.439394 3.865903 4.445633 4.589277 31 C 3.696398 3.152355 2.577356 3.149350 3.576212 32 H 3.142115 4.484388 5.309554 6.723621 7.801098 33 H 1.078257 2.875556 3.593618 4.877599 5.908975 34 H 4.474400 2.705549 1.943444 2.483191 3.124964 35 H 4.906271 2.718090 2.171247 1.090264 2.149691 36 H 8.223649 5.811866 5.913581 4.964870 5.688964 37 H 8.767339 6.662435 6.871259 6.334141 7.076940 38 H 10.283240 8.468733 8.614849 8.296548 8.895360 39 H 8.872770 7.447044 7.019674 7.104604 7.253431 40 H 7.065073 5.301353 4.713533 4.651514 4.837445 41 H 4.069252 3.844907 2.737916 3.889266 3.871982 42 H 5.575219 6.173748 5.452205 6.199293 6.027265 43 H 5.037116 5.122364 4.714482 5.118419 5.285693 44 H 2.741531 1.088596 2.196334 2.808583 4.218154 45 H 3.312664 1.087681 2.179027 2.742871 4.212360 46 H 6.171886 4.294437 2.842963 2.185275 1.090942 47 H 6.865797 4.721573 3.533273 2.170748 1.091503 48 H 5.889633 4.246761 2.848628 2.182151 1.091113 16 17 18 19 20 16 C 0.000000 17 C 2.444016 0.000000 18 C 2.237994 1.370641 0.000000 19 C 7.755486 6.614633 5.707106 0.000000 20 C 3.607975 2.537661 1.473382 4.233801 0.000000 21 C 4.734688 3.031482 2.507107 3.719124 1.405365 22 C 5.992849 4.409511 3.780431 2.453327 2.428452 23 C 6.343756 5.211826 4.279129 1.427988 2.805814 24 C 5.561249 4.949456 3.773630 2.452651 2.428994 25 C 4.176744 3.768893 2.495256 3.719500 1.404717 26 C 3.895579 6.294767 5.804927 10.354546 6.816670 27 C 4.892913 7.268292 6.580333 10.555154 7.395585 28 C 6.144862 8.559453 7.927895 11.877960 8.767693 29 C 6.613341 9.044093 8.597642 12.951514 9.589516 30 C 5.916918 8.289507 8.027196 12.799490 9.159290 31 C 4.580510 6.933080 6.683726 11.572906 7.842193 32 H 6.872725 8.058352 7.241660 9.282143 7.404924 33 H 5.779542 7.719226 7.338895 11.502440 8.235878 34 H 2.429458 4.192782 3.186603 7.147049 3.808151 35 H 2.115777 4.264729 4.337365 9.821536 5.712772 36 H 3.500132 1.078175 2.213655 6.609643 2.941674 37 H 4.841282 2.746279 2.732949 4.581035 2.164062 38 H 6.875867 5.068190 4.649886 2.678702 3.408425 39 H 6.200191 5.885425 4.640088 2.677850 3.409190 40 H 3.805332 4.044525 2.699944 4.588444 2.154505 41 H 4.904515 7.154536 6.291403 9.778621 6.918437 42 H 7.674475 10.107673 9.668959 13.959216 10.653069 43 H 6.567561 8.861996 8.738666 13.705124 9.946502 44 H 3.409826 5.194982 5.087437 10.017999 6.231726 45 H 2.606903 4.012421 3.655446 8.285589 4.621643 46 H 2.787718 4.822559 4.224342 8.626372 5.127228 47 H 2.700733 4.496175 4.416822 9.472586 5.609985 48 H 3.450304 5.725678 5.429157 10.284879 6.558327 21 22 23 24 25 21 C 0.000000 22 C 1.385936 0.000000 23 C 2.413990 1.404434 0.000000 24 C 2.792517 2.430188 1.403077 0.000000 25 C 2.417382 2.792188 2.413733 1.387181 0.000000 26 C 8.092301 9.137303 9.094630 7.984981 6.771515 27 C 8.729209 9.638514 9.394983 8.172972 7.087271 28 C 10.107417 11.015001 10.742920 9.495727 8.435515 29 C 10.897596 11.904354 11.754315 10.556973 9.415181 30 C 10.404583 11.513185 11.526077 10.421242 9.188099 31 C 9.059654 10.193389 10.270710 9.220354 7.954770 32 H 8.152239 8.651482 8.459987 7.736496 7.181279 33 H 9.258695 10.244941 10.321832 9.417236 8.339351 34 H 5.131526 6.033621 5.893311 4.786623 3.592850 35 H 6.813138 8.086542 8.421718 7.567563 6.190579 36 H 2.935465 4.255600 5.278980 5.291211 4.294011 37 H 1.082572 2.129883 3.388622 3.874894 3.404603 38 H 2.144361 1.082572 2.160823 3.411787 3.874742 39 H 3.875249 3.412024 2.159509 1.082733 2.145990 40 H 3.398831 3.873749 3.392564 2.138385 1.081570 41 H 8.266107 9.060864 8.688949 7.418875 6.435057 42 H 11.969251 12.963801 12.782633 11.563374 10.444486 43 H 11.149312 12.310046 12.402857 11.340282 10.073795 44 H 7.195218 8.366899 8.694533 7.920751 6.674048 45 H 5.553920 6.664299 6.977652 6.264485 5.070188 46 H 6.484798 7.476665 7.360260 6.203671 4.971061 47 H 6.808274 7.968628 8.128593 7.164298 5.849779 48 H 7.864172 8.971672 8.977686 7.866551 6.581368 26 27 28 29 30 26 C 0.000000 27 C 1.398848 0.000000 28 C 2.409199 1.384010 0.000000 29 C 2.837440 2.433353 1.384165 0.000000 30 C 2.450893 2.787658 2.376225 1.391976 0.000000 31 C 1.396133 2.376131 2.711835 2.395016 1.384616 32 H 5.726838 5.750681 6.568893 7.310189 7.292802 33 H 3.152911 3.680331 4.093773 4.097894 3.618970 34 H 3.208469 3.612019 4.993139 5.888888 5.652709 35 H 2.804900 4.090256 5.052812 5.124046 4.166451 36 H 7.346497 8.342234 9.628892 10.084362 9.286011 37 H 8.395447 9.174692 10.543591 11.223920 10.606845 38 H 10.112280 10.659076 12.039557 12.901911 12.465567 39 H 8.204928 8.208730 9.473972 10.623434 10.629060 40 H 5.956801 6.157212 7.479066 8.503103 8.365895 41 H 2.151081 1.080283 2.142056 3.403097 3.867724 42 H 3.919489 3.409036 2.150092 1.082210 2.163315 43 H 3.416416 3.869562 3.372089 2.161323 1.082386 44 H 2.783467 4.036112 4.984017 5.062238 4.129638 45 H 3.477457 4.498004 5.726707 6.171888 5.475561 46 H 3.333849 3.676614 4.721133 5.399885 5.170236 47 H 4.004248 4.749556 5.637236 5.929734 5.348702 48 H 2.658434 3.226173 3.933402 4.199011 3.769729 31 32 33 34 35 31 C 0.000000 32 H 6.547913 0.000000 33 H 3.108483 4.168385 0.000000 34 H 4.455922 5.197482 5.020619 0.000000 35 H 2.889711 7.156369 4.771160 3.477610 0.000000 36 H 7.930612 8.848571 8.642184 5.233291 5.203374 37 H 9.235530 8.548362 9.422683 5.650377 6.824571 38 H 11.128096 9.379580 11.082570 7.049418 8.949196 39 H 9.507285 7.843166 9.698831 5.079535 8.105466 40 H 7.193787 6.841910 7.750302 2.830233 5.659567 41 H 3.365643 5.440823 4.242076 3.169923 4.565140 42 H 3.387194 8.090926 4.866529 6.939552 6.130844 43 H 2.137159 8.063986 4.123822 6.576293 4.637427 44 H 2.878725 5.156251 2.720924 3.674173 2.525623 45 H 4.147333 4.601913 3.809046 2.588102 2.998890 46 H 4.213830 7.667882 6.291805 2.743013 3.064795 47 H 4.380365 8.744178 6.810720 3.933187 2.489491 48 H 2.990905 8.032783 5.701519 3.796245 2.477167 36 37 38 39 40 36 H 0.000000 37 H 2.320004 0.000000 38 H 4.711656 2.449941 0.000000 39 H 6.301879 4.957606 4.307891 0.000000 40 H 4.769198 4.302592 4.956308 2.463946 0.000000 41 H 8.228827 8.819934 10.101674 7.356281 5.464382 42 H 11.144472 12.303362 13.967575 11.586791 9.510984 43 H 9.811166 11.271500 13.233364 11.597876 9.289961 44 H 6.080188 7.195407 9.167408 8.439040 6.236919 45 H 4.910991 5.639958 7.471977 6.835160 4.762113 46 H 5.829499 6.916390 8.497510 6.428177 4.099884 47 H 5.382774 6.990646 8.892767 7.581275 5.200804 48 H 6.717445 8.140411 9.955872 8.131612 5.752815 41 42 43 44 45 41 H 0.000000 42 H 4.287182 0.000000 43 H 4.949761 2.517469 0.000000 44 H 4.512632 6.063022 4.611645 0.000000 45 H 4.567213 7.230336 6.134144 1.763448 0.000000 46 H 3.559333 6.343654 5.988680 4.800051 4.486237 47 H 4.952572 6.835818 5.906410 4.877966 4.849088 48 H 3.630354 5.090639 4.442167 4.390666 4.751888 46 47 48 46 H 0.000000 47 H 1.770406 0.000000 48 H 1.773096 1.766426 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): 0.2242560 0.0704689 0.0647942 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.4244809602 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.41D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.038296 -0.002894 0.003429 Rot= 0.999999 -0.000031 -0.000569 0.001001 Ang= -0.13 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1452 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2637 2507. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82154936 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000274894 0.000688575 -0.000205070 2 9 -0.000327515 0.000076010 0.000324977 3 9 -0.001422317 0.000480253 0.000707605 4 8 -0.001830710 0.000302593 0.000420035 5 7 -0.000566172 -0.001357210 0.001008215 6 7 -0.000277964 -0.000832671 0.000379075 7 7 -0.000983882 -0.000374433 -0.000458033 8 7 -0.000230171 0.000638634 0.000490649 9 7 -0.000686079 0.000591846 -0.000674762 10 6 -0.001167244 0.000262454 -0.000824841 11 6 0.001755249 0.001414708 0.000274023 12 6 0.001175574 0.000106920 -0.000177833 13 6 0.000626222 -0.000149933 0.000185598 14 6 0.000620190 0.000118101 0.000166039 15 6 -0.000099634 -0.000212743 0.000237817 16 6 0.000179329 -0.000636504 -0.000459162 17 6 -0.000073239 -0.000112582 -0.000053741 18 6 0.000381504 -0.000097064 -0.000187249 19 6 0.001086509 -0.001020141 0.001187037 20 6 0.000325174 -0.000058017 0.000048230 21 6 0.000375842 -0.000316218 -0.000695725 22 6 0.000261152 0.000006994 -0.000934487 23 6 0.000109942 0.000063477 0.000030642 24 6 -0.000936363 0.000352571 0.000628067 25 6 -0.000537896 0.000259462 0.000207245 26 6 0.000020017 -0.000041834 -0.000402712 27 6 -0.000012443 -0.000046848 0.000139491 28 6 0.001503901 -0.000463271 -0.000968012 29 6 0.000119607 -0.000068464 -0.000076641 30 6 -0.000008771 -0.000023528 0.000113911 31 6 0.000264752 0.000263004 0.000010155 32 1 -0.000064955 -0.000032412 -0.000047325 33 1 0.000068627 0.000068027 -0.000351477 34 1 0.000955169 -0.000229274 -0.000734558 35 1 -0.000271857 0.000457202 -0.000163797 36 1 0.000077265 -0.000027725 -0.000058868 37 1 -0.000124045 0.000174908 -0.000056197 38 1 0.000310587 -0.000138521 0.000076698 39 1 0.000085793 -0.000029610 0.000267534 40 1 -0.000221636 0.000194965 -0.000125136 41 1 -0.000000724 0.000123211 0.000157236 42 1 0.000184175 -0.000091333 0.000068177 43 1 -0.000164366 0.000017417 0.000136398 44 1 -0.000293566 0.000261954 -0.000448425 45 1 0.000040591 -0.000287689 0.000667588 46 1 0.000121709 0.000144645 0.000004266 47 1 -0.000110164 -0.000280565 0.000018477 48 1 0.000037727 -0.000139338 0.000148866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830710 RMS 0.000524527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835174 RMS 0.000369090 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= -1.02D-04 DEPred=-2.13D-04 R= 4.79D-01 Trust test= 4.79D-01 RLast= 2.00D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00374 0.00572 0.00705 Eigenvalues --- 0.00989 0.01082 0.01195 0.01399 0.01511 Eigenvalues --- 0.01599 0.01645 0.01711 0.01761 0.01780 Eigenvalues --- 0.01954 0.02051 0.02058 0.02116 0.02122 Eigenvalues --- 0.02145 0.02155 0.02157 0.02160 0.02188 Eigenvalues --- 0.02192 0.02195 0.02203 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02285 0.02320 0.02431 Eigenvalues --- 0.02484 0.02512 0.02576 0.03983 0.04389 Eigenvalues --- 0.04771 0.05319 0.05353 0.05432 0.05598 Eigenvalues --- 0.05939 0.06428 0.07200 0.09702 0.12716 Eigenvalues --- 0.15425 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16053 0.16356 0.16748 Eigenvalues --- 0.17712 0.18456 0.19813 0.21817 0.22018 Eigenvalues --- 0.22250 0.22571 0.23129 0.23547 0.23708 Eigenvalues --- 0.23810 0.24291 0.24660 0.24954 0.24994 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25171 Eigenvalues --- 0.25848 0.26538 0.27325 0.28278 0.28464 Eigenvalues --- 0.29331 0.30529 0.32305 0.33204 0.34576 Eigenvalues --- 0.34659 0.34749 0.34781 0.34937 0.35156 Eigenvalues --- 0.35360 0.35601 0.35640 0.35647 0.35678 Eigenvalues --- 0.35725 0.35780 0.35951 0.36132 0.36173 Eigenvalues --- 0.36255 0.38166 0.41134 0.41448 0.41739 Eigenvalues --- 0.42179 0.42732 0.43277 0.45167 0.45898 Eigenvalues --- 0.46062 0.46407 0.46473 0.46837 0.46970 Eigenvalues --- 0.47892 0.48020 0.48193 0.48959 0.50410 Eigenvalues --- 0.50889 0.51332 0.53207 0.53556 0.58954 Eigenvalues --- 0.62154 0.64179 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.01195874D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36141 0.27127 0.42330 -0.05598 Iteration 1 RMS(Cart)= 0.04512214 RMS(Int)= 0.00019390 Iteration 2 RMS(Cart)= 0.00057552 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30685 0.00002 0.00236 -0.00118 0.00118 3.30803 R2 3.25892 0.00033 0.00072 0.00034 0.00106 3.25998 R3 2.58395 0.00045 0.00065 0.00010 0.00075 2.58470 R4 2.57449 -0.00165 -0.00434 0.00050 -0.00384 2.57065 R5 2.67998 -0.00082 -0.00307 0.00043 -0.00265 2.67733 R6 1.84608 -0.00071 -0.00260 0.00071 -0.00189 1.84418 R7 2.57172 -0.00077 0.00021 -0.00107 -0.00086 2.57086 R8 2.54702 0.00119 0.00186 0.00050 0.00236 2.54938 R9 2.75535 -0.00150 -0.00293 -0.00035 -0.00328 2.75207 R10 2.49730 0.00008 -0.00005 0.00003 -0.00002 2.49728 R11 2.57443 -0.00024 -0.00012 -0.00018 -0.00030 2.57412 R12 2.50422 -0.00184 -0.00169 -0.00105 -0.00274 2.50148 R13 2.46253 -0.00034 -0.00119 0.00038 -0.00082 2.46171 R14 2.61682 -0.00052 -0.00047 -0.00018 -0.00065 2.61617 R15 2.18651 -0.00112 -0.00048 -0.00016 -0.00064 2.18587 R16 2.04003 -0.00008 0.00012 -0.00029 -0.00018 2.03986 R17 2.03761 0.00024 0.00039 0.00005 0.00043 2.03804 R18 2.95342 -0.00060 0.00021 -0.00079 -0.00057 2.95285 R19 2.05715 0.00049 0.00031 0.00063 0.00093 2.05808 R20 2.05542 0.00071 0.00065 0.00026 0.00092 2.05634 R21 2.97990 -0.00069 -0.00161 0.00067 -0.00095 2.97895 R22 2.89674 -0.00013 0.00121 -0.00128 -0.00008 2.89666 R23 2.91469 0.00014 -0.00027 0.00032 0.00004 2.91473 R24 2.85680 -0.00066 -0.00138 0.00022 -0.00116 2.85564 R25 2.06030 0.00051 0.00060 0.00019 0.00079 2.06109 R26 2.06158 0.00001 -0.00011 -0.00002 -0.00013 2.06145 R27 2.06264 0.00024 0.00011 0.00028 0.00040 2.06304 R28 2.06191 -0.00018 0.00007 -0.00017 -0.00010 2.06181 R29 2.59014 0.00020 0.00017 0.00001 0.00018 2.59032 R30 2.03746 -0.00008 0.00002 -0.00015 -0.00013 2.03733 R31 2.78429 -0.00003 -0.00014 0.00017 0.00003 2.78432 R32 2.69851 0.00076 0.00062 0.00056 0.00118 2.69969 R33 2.65576 -0.00068 -0.00053 -0.00046 -0.00099 2.65477 R34 2.65453 -0.00095 -0.00048 -0.00073 -0.00121 2.65332 R35 2.61904 0.00023 -0.00014 0.00033 0.00019 2.61923 R36 2.04576 0.00015 0.00030 0.00006 0.00036 2.04613 R37 2.65399 -0.00071 -0.00022 -0.00067 -0.00089 2.65311 R38 2.04577 0.00003 0.00020 -0.00007 0.00013 2.04590 R39 2.65143 -0.00055 -0.00032 -0.00045 -0.00076 2.65067 R40 2.62139 0.00034 -0.00016 0.00043 0.00027 2.62166 R41 2.04607 -0.00002 0.00019 -0.00013 0.00006 2.04613 R42 2.04387 0.00009 0.00013 0.00002 0.00015 2.04402 R43 2.64344 -0.00010 0.00009 -0.00025 -0.00016 2.64328 R44 2.63831 -0.00019 -0.00015 -0.00003 -0.00018 2.63813 R45 2.61540 0.00011 0.00069 -0.00027 0.00042 2.61582 R46 2.04144 0.00000 -0.00007 0.00014 0.00006 2.04150 R47 2.61569 -0.00005 0.00066 -0.00030 0.00035 2.61604 R48 2.63045 0.00040 -0.00026 0.00052 0.00027 2.63072 R49 2.04508 -0.00007 0.00009 -0.00012 -0.00004 2.04505 R50 2.61655 -0.00012 -0.00004 -0.00006 -0.00010 2.61644 R51 2.04541 0.00007 0.00010 0.00004 0.00014 2.04555 A1 1.56035 -0.00035 -0.00082 -0.00005 -0.00088 1.55947 A2 1.86798 0.00181 0.00362 0.00181 0.00543 1.87341 A3 1.90605 0.00026 -0.00159 0.00194 0.00036 1.90641 A4 2.11544 -0.00036 -0.00133 -0.00094 -0.00227 2.11317 A5 2.26169 0.00010 0.00292 -0.00101 0.00191 2.26360 A6 1.79616 -0.00098 0.00219 -0.00398 -0.00179 1.79437 A7 1.79329 -0.00032 0.00234 -0.00311 -0.00078 1.79251 A8 1.96705 0.00017 -0.00054 0.00090 0.00035 1.96739 A9 2.00125 0.00094 -0.00248 0.00449 0.00201 2.00326 A10 2.12656 -0.00048 0.00141 -0.00239 -0.00098 2.12558 A11 2.15534 -0.00046 0.00108 -0.00210 -0.00102 2.15432 A12 1.92803 0.00009 -0.00046 0.00066 0.00020 1.92823 A13 2.14984 0.00015 -0.00085 0.00102 0.00017 2.15001 A14 2.20521 -0.00024 0.00135 -0.00168 -0.00033 2.20488 A15 1.98721 0.00020 -0.00156 0.00145 -0.00011 1.98710 A16 1.89268 0.00000 0.00207 -0.00060 0.00147 1.89415 A17 1.85363 -0.00011 0.00026 -0.00144 -0.00118 1.85245 A18 1.93003 -0.00020 -0.00210 0.00047 -0.00163 1.92840 A19 1.90727 -0.00006 0.00118 -0.00099 0.00018 1.90746 A20 1.88934 0.00018 0.00033 0.00106 0.00139 1.89073 A21 1.91337 0.00047 0.00235 -0.00062 0.00173 1.91509 A22 1.92652 0.00008 -0.00428 0.00355 -0.00074 1.92578 A23 1.86643 -0.00041 0.00138 -0.00246 -0.00108 1.86535 A24 1.90128 -0.00086 -0.00079 -0.00003 -0.00082 1.90046 A25 1.92500 0.00008 -0.00044 -0.00015 -0.00059 1.92441 A26 1.93117 0.00067 0.00183 -0.00030 0.00152 1.93269 A27 1.96009 0.00054 -0.00130 0.00124 -0.00005 1.96004 A28 1.93969 -0.00069 -0.00539 0.00273 -0.00265 1.93704 A29 1.87778 -0.00002 0.00236 -0.00169 0.00067 1.87844 A30 1.91430 0.00009 0.00078 -0.00104 -0.00024 1.91406 A31 1.88941 0.00007 0.00262 -0.00031 0.00232 1.89173 A32 1.87979 0.00002 0.00125 -0.00113 0.00012 1.87991 A33 1.93741 -0.00028 -0.00157 -0.00007 -0.00164 1.93577 A34 1.91677 0.00025 0.00116 0.00050 0.00167 1.91844 A35 1.93289 0.00013 0.00015 -0.00005 0.00010 1.93299 A36 1.89241 0.00000 0.00044 -0.00015 0.00030 1.89271 A37 1.89713 -0.00002 -0.00052 -0.00032 -0.00084 1.89629 A38 1.88597 -0.00008 0.00038 0.00008 0.00046 1.88643 A39 1.97852 0.00024 0.00064 -0.00025 0.00040 1.97892 A40 2.13492 -0.00023 -0.00133 0.00029 -0.00101 2.13391 A41 2.16917 -0.00000 0.00096 -0.00010 0.00089 2.17005 A42 1.93051 0.00012 -0.00027 0.00057 0.00031 1.93082 A43 2.10134 -0.00001 0.00106 -0.00043 0.00062 2.10196 A44 2.25110 -0.00011 -0.00080 -0.00011 -0.00091 2.25019 A45 1.98825 -0.00018 0.00101 -0.00117 -0.00016 1.98809 A46 2.09075 -0.00020 -0.00100 0.00051 -0.00049 2.09026 A47 2.20407 0.00038 -0.00001 0.00064 0.00064 2.20471 A48 2.11375 0.00038 0.00064 0.00032 0.00096 2.11471 A49 2.09790 -0.00007 -0.00058 0.00037 -0.00021 2.09769 A50 2.07153 -0.00031 -0.00006 -0.00069 -0.00075 2.07078 A51 2.11041 0.00018 -0.00003 0.00040 0.00037 2.11078 A52 2.10000 -0.00024 -0.00044 -0.00045 -0.00090 2.09910 A53 2.07269 0.00005 0.00046 0.00004 0.00050 2.07319 A54 2.09073 0.00039 0.00060 0.00048 0.00109 2.09182 A55 2.09637 0.00016 0.00066 0.00037 0.00104 2.09740 A56 2.09605 -0.00055 -0.00127 -0.00085 -0.00213 2.09393 A57 2.09489 0.00030 0.00030 0.00043 0.00073 2.09562 A58 2.09559 0.00051 0.00082 0.00061 0.00143 2.09702 A59 2.09270 -0.00081 -0.00112 -0.00104 -0.00216 2.09055 A60 2.09051 0.00055 0.00089 0.00071 0.00160 2.09211 A61 2.09568 -0.00056 -0.00121 -0.00085 -0.00205 2.09363 A62 2.09699 0.00001 0.00032 0.00013 0.00045 2.09744 A63 2.11044 -0.00001 -0.00029 0.00013 -0.00016 2.11029 A64 2.08665 -0.00031 -0.00100 -0.00034 -0.00134 2.08531 A65 2.08606 0.00031 0.00130 0.00021 0.00150 2.08756 A66 2.10038 0.00002 0.00071 -0.00117 -0.00046 2.09992 A67 2.15028 -0.00036 -0.00090 0.00052 -0.00038 2.14991 A68 2.03251 0.00034 0.00018 0.00063 0.00081 2.03332 A69 2.09319 -0.00009 0.00061 -0.00044 0.00017 2.09336 A70 2.09142 -0.00009 -0.00099 0.00008 -0.00090 2.09052 A71 2.09857 0.00018 0.00039 0.00035 0.00074 2.09930 A72 2.06384 0.00024 0.00142 -0.00021 0.00121 2.06506 A73 2.07163 -0.00010 0.00015 -0.00020 -0.00005 2.07158 A74 2.14772 -0.00014 -0.00158 0.00041 -0.00117 2.14655 A75 2.05475 0.00009 0.00113 -0.00021 0.00092 2.05567 A76 2.10904 -0.00025 -0.00196 0.00013 -0.00183 2.10722 A77 2.11939 0.00016 0.00082 0.00008 0.00091 2.12030 A78 2.08067 -0.00003 -0.00021 0.00009 -0.00012 2.08055 A79 2.11580 0.00022 0.00104 0.00012 0.00116 2.11695 A80 2.08672 -0.00019 -0.00083 -0.00021 -0.00104 2.08568 A81 2.08250 -0.00008 0.00018 0.00018 0.00036 2.08286 A82 2.04315 0.00025 -0.00005 0.00029 0.00024 2.04340 A83 2.15754 -0.00017 -0.00014 -0.00047 -0.00061 2.15693 A84 3.14069 0.00003 -0.00019 0.00199 0.00181 3.14250 A85 3.14588 -0.00020 -0.00251 -0.00119 -0.00370 3.14218 D1 0.00486 -0.00026 -0.00378 -0.00208 -0.00586 -0.00099 D2 3.11129 0.00008 0.00810 -0.00396 0.00415 3.11544 D3 0.00373 0.00020 0.00214 0.00211 0.00425 0.00798 D4 -3.11662 0.00009 0.00253 0.00061 0.00315 -3.11348 D5 1.31756 -0.00016 -0.02106 0.00484 -0.01622 1.30134 D6 -0.77687 0.00056 -0.01888 0.00304 -0.01584 -0.79271 D7 -2.87865 -0.00005 -0.01948 0.00288 -0.01660 -2.89525 D8 -0.00422 0.00006 0.00098 0.00025 0.00123 -0.00299 D9 3.14009 0.00006 -0.00270 0.00241 -0.00030 3.13979 D10 0.00299 -0.00000 -0.00028 -0.00035 -0.00064 0.00236 D11 -3.12355 -0.00012 -0.00344 -0.00003 -0.00347 -3.12702 D12 3.14157 -0.00001 0.00380 -0.00275 0.00105 -3.14056 D13 0.01503 -0.00013 0.00065 -0.00243 -0.00178 0.01325 D14 -1.63529 -0.00002 -0.00836 0.00471 -0.00365 -1.63895 D15 2.49149 0.00010 -0.00611 0.00355 -0.00257 2.48892 D16 0.46429 -0.00006 -0.00764 0.00336 -0.00429 0.46000 D17 1.50963 -0.00001 -0.01287 0.00735 -0.00552 1.50410 D18 -0.64678 0.00010 -0.01063 0.00619 -0.00444 -0.65122 D19 -2.67398 -0.00005 -0.01216 0.00600 -0.00616 -2.68014 D20 0.00421 -0.00009 -0.00139 -0.00006 -0.00145 0.00276 D21 3.13716 0.00002 -0.00036 0.00047 0.00011 3.13726 D22 -0.00251 0.00009 0.00124 -0.00015 0.00109 -0.00142 D23 -3.13529 -0.00002 0.00019 -0.00068 -0.00050 -3.13579 D24 -0.00039 -0.00005 -0.00053 0.00029 -0.00023 -0.00062 D25 3.12556 0.00008 0.00274 -0.00001 0.00272 3.12828 D26 -0.01210 0.00025 0.00434 0.00145 0.00579 -0.00631 D27 -3.11773 -0.00009 -0.00779 0.00337 -0.00441 -3.12214 D28 0.01527 -0.00010 -0.00266 0.00021 -0.00245 0.01282 D29 3.14149 -0.00010 -0.00234 -0.00059 -0.00293 3.13857 D30 0.95019 -0.00009 0.00518 -0.01504 -0.00986 0.94033 D31 3.05996 -0.00024 0.00087 -0.01109 -0.01022 3.04974 D32 -1.10050 0.00009 0.00234 -0.01157 -0.00923 -1.10973 D33 3.08619 -0.00009 0.00517 -0.01443 -0.00926 3.07693 D34 -1.08723 -0.00024 0.00086 -0.01047 -0.00961 -1.09684 D35 1.03550 0.00009 0.00234 -0.01096 -0.00862 1.02688 D36 -1.11896 -0.00003 0.00503 -0.01346 -0.00843 -1.12739 D37 0.99081 -0.00018 0.00072 -0.00951 -0.00879 0.98202 D38 3.11354 0.00015 0.00219 -0.00999 -0.00780 3.10574 D39 -1.12052 0.00055 0.02884 0.00665 0.03549 -1.08503 D40 1.03129 0.00054 0.02495 0.00824 0.03318 1.06447 D41 3.08524 0.00016 0.02485 0.00739 0.03224 3.11747 D42 3.06098 0.00046 0.02908 0.00525 0.03434 3.09531 D43 -1.07040 0.00045 0.02519 0.00684 0.03202 -1.03838 D44 0.98355 0.00008 0.02509 0.00599 0.03108 1.01463 D45 0.94200 0.00050 0.02899 0.00564 0.03464 0.97664 D46 3.09381 0.00049 0.02510 0.00723 0.03232 3.12613 D47 -1.13543 0.00012 0.02500 0.00638 0.03138 -1.10405 D48 -0.01596 -0.00006 -0.00368 0.01281 0.00912 -0.00684 D49 3.13187 0.00006 -0.00288 0.01664 0.01376 -3.13756 D50 2.06350 0.00030 -0.00029 0.01052 0.01023 2.07373 D51 -1.07186 0.00042 0.00052 0.01435 0.01486 -1.05699 D52 -2.11478 -0.00028 -0.00038 0.01019 0.00981 -2.10497 D53 1.03305 -0.00016 0.00043 0.01402 0.01445 1.04750 D54 1.04408 -0.00034 -0.00783 -0.00073 -0.00856 1.03552 D55 3.13656 -0.00036 -0.00752 -0.00063 -0.00816 3.12841 D56 -1.06499 -0.00022 -0.00622 -0.00025 -0.00647 -1.07146 D57 -1.12190 0.00011 -0.00054 -0.00438 -0.00492 -1.12682 D58 0.97059 0.00009 -0.00024 -0.00428 -0.00452 0.96606 D59 3.05222 0.00023 0.00107 -0.00390 -0.00283 3.04939 D60 3.11467 -0.00001 -0.00399 -0.00228 -0.00626 3.10841 D61 -1.07603 -0.00002 -0.00368 -0.00218 -0.00586 -1.08189 D62 1.00560 0.00012 -0.00238 -0.00179 -0.00417 1.00143 D63 2.34798 -0.00035 0.00106 -0.00768 -0.00662 2.34137 D64 -0.83268 0.00003 0.01425 -0.00977 0.00449 -0.82820 D65 -1.75738 -0.00009 -0.00380 -0.00491 -0.00871 -1.76609 D66 1.34514 0.00029 0.00939 -0.00700 0.00239 1.34754 D67 0.29526 0.00005 0.00049 -0.00649 -0.00601 0.28925 D68 -2.88541 0.00043 0.01368 -0.00858 0.00510 -2.88031 D69 -0.01124 -0.00010 -0.00025 -0.00178 -0.00203 -0.01327 D70 -3.13630 -0.00009 -0.00059 -0.00091 -0.00150 -3.13779 D71 3.10679 0.00002 -0.00066 -0.00012 -0.00078 3.10600 D72 -0.01827 0.00003 -0.00100 0.00075 -0.00025 -0.01852 D73 2.86210 0.00006 -0.00571 0.00396 -0.00175 2.86035 D74 -0.28237 0.00006 -0.00585 0.00392 -0.00193 -0.28430 D75 -0.29691 0.00004 -0.00533 0.00303 -0.00230 -0.29922 D76 2.84179 0.00004 -0.00547 0.00299 -0.00248 2.83931 D77 3.12851 -0.00000 -0.00106 0.00036 -0.00069 3.12782 D78 -0.02765 -0.00005 -0.00216 -0.00022 -0.00237 -0.03002 D79 -0.01024 -0.00000 -0.00092 0.00040 -0.00052 -0.01076 D80 3.11679 -0.00005 -0.00202 -0.00018 -0.00220 3.11459 D81 -3.13085 0.00001 0.00103 -0.00010 0.00092 -3.12993 D82 0.00225 0.00003 0.00152 -0.00003 0.00150 0.00375 D83 0.00792 0.00001 0.00089 -0.00014 0.00075 0.00868 D84 3.14103 0.00003 0.00139 -0.00007 0.00132 -3.14083 D85 0.00608 -0.00002 0.00016 -0.00042 -0.00026 0.00582 D86 3.13910 -0.00003 -0.00019 -0.00049 -0.00068 3.13842 D87 -3.12117 0.00003 0.00125 0.00016 0.00141 -3.11977 D88 0.01185 0.00002 0.00090 0.00009 0.00099 0.01284 D89 3.13965 0.00002 0.00076 -0.00009 0.00068 3.14032 D90 0.00056 0.00002 0.00064 0.00018 0.00082 0.00138 D91 0.00662 0.00002 0.00110 -0.00002 0.00108 0.00770 D92 -3.13247 0.00003 0.00098 0.00024 0.00122 -3.13124 D93 3.14126 -0.00001 -0.00079 0.00035 -0.00044 3.14081 D94 0.00309 -0.00003 -0.00105 -0.00008 -0.00113 0.00196 D95 -0.00284 -0.00001 -0.00067 0.00008 -0.00059 -0.00342 D96 -3.14101 -0.00004 -0.00093 -0.00034 -0.00127 3.14091 D97 -0.00148 -0.00001 -0.00010 -0.00010 -0.00021 -0.00169 D98 -3.13459 -0.00002 -0.00059 -0.00017 -0.00076 -3.13536 D99 3.13668 0.00002 0.00015 0.00032 0.00047 3.13716 D100 0.00357 -0.00000 -0.00034 0.00025 -0.00008 0.00349 D101 -3.13413 0.00003 0.00032 0.00131 0.00163 -3.13249 D102 0.01046 -0.00000 -0.00134 0.00172 0.00038 0.01084 D103 0.00164 -0.00008 -0.00044 -0.00227 -0.00271 -0.00107 D104 -3.13696 -0.00011 -0.00210 -0.00186 -0.00396 -3.14092 D105 -0.00476 -0.00006 -0.00220 0.00059 -0.00161 -0.00638 D106 3.13535 -0.00003 -0.00083 -0.00134 -0.00217 3.13318 D107 -3.14034 0.00005 -0.00142 0.00428 0.00286 -3.13748 D108 -0.00023 0.00008 -0.00005 0.00236 0.00230 0.00207 D109 3.13973 0.00004 0.00049 0.00096 0.00145 3.14118 D110 -0.00205 0.00004 0.00085 0.00068 0.00153 -0.00052 D111 -0.00487 0.00007 0.00216 0.00055 0.00271 -0.00216 D112 3.13654 0.00007 0.00252 0.00027 0.00279 3.13933 D113 -3.14087 0.00001 -0.00035 0.00071 0.00036 -3.14051 D114 0.00097 -0.00002 -0.00027 -0.00040 -0.00067 0.00030 D115 0.00091 0.00002 -0.00071 0.00099 0.00028 0.00119 D116 -3.14044 -0.00001 -0.00063 -0.00012 -0.00075 -3.14118 D117 0.00053 -0.00002 0.00020 -0.00095 -0.00076 -0.00023 D118 -3.14083 -0.00002 0.00065 -0.00148 -0.00083 3.14153 D119 -3.14131 0.00001 0.00011 0.00016 0.00028 -3.14103 D120 0.00051 0.00001 0.00057 -0.00036 0.00021 0.00072 D121 3.13928 -0.00000 0.00152 -0.00264 -0.00112 3.13816 D122 -0.00086 -0.00003 0.00017 -0.00075 -0.00058 -0.00144 D123 -0.00254 -0.00001 0.00107 -0.00212 -0.00105 -0.00360 D124 3.14050 -0.00004 -0.00027 -0.00023 -0.00051 3.13999 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.169625 0.001800 NO RMS Displacement 0.045212 0.001200 NO Predicted change in Energy=-1.018642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947152 8.018642 6.732847 2 9 0 -1.993712 10.823902 2.744827 3 9 0 2.401537 9.302145 -0.077741 4 8 0 1.116381 8.448887 4.468348 5 7 0 1.110656 11.278845 5.072462 6 7 0 2.104392 11.092982 5.982818 7 7 0 2.649861 12.755826 4.551679 8 7 0 -0.476971 7.369496 6.513082 9 7 0 3.731271 4.086057 11.984415 10 6 0 3.000180 11.997220 5.627455 11 6 0 1.458398 12.275501 4.232373 12 6 0 -0.097394 10.466032 5.101831 13 6 0 -0.038748 9.213054 4.170025 14 6 0 -1.339099 8.350193 4.392679 15 6 0 -1.393730 7.122613 3.460429 16 6 0 -1.451158 7.901648 5.831356 17 6 0 -2.162908 7.297906 8.089863 18 6 0 -0.850885 7.025765 7.800970 19 6 0 2.959624 4.585147 11.281957 20 6 0 0.132175 6.407184 8.707530 21 6 0 -0.091334 6.351346 10.093354 22 6 0 0.829086 5.753897 10.940099 23 6 0 2.007024 5.200691 10.413280 24 6 0 2.246382 5.257403 9.032344 25 6 0 1.316916 5.855710 8.194018 26 6 0 0.080635 9.646474 2.704584 27 6 0 1.196864 9.275991 1.947407 28 6 0 1.301852 9.680754 0.627845 29 6 0 0.340120 10.451135 -0.003034 30 6 0 -0.776744 10.828974 0.737132 31 6 0 -0.880719 10.424756 2.057287 32 1 0 3.929803 12.117635 6.162714 33 1 0 0.825548 12.618378 3.429213 34 1 0 0.948235 7.983975 5.309753 35 1 0 -2.198426 8.985749 4.175387 36 1 0 -2.710989 7.103767 8.997736 37 1 0 -0.984151 6.790597 10.520335 38 1 0 0.645654 5.720405 12.006562 39 1 0 3.154177 4.832234 8.623058 40 1 0 1.503058 5.891956 7.129123 41 1 0 1.973159 8.673074 2.395675 42 1 0 0.459291 10.746866 -1.037191 43 1 0 -1.563163 11.431176 0.300532 44 1 0 -0.945445 11.096932 4.839366 45 1 0 -0.218577 10.141505 6.133384 46 1 0 -0.531734 6.473499 3.620474 47 1 0 -2.300554 6.547086 3.656067 48 1 0 -1.408048 7.432000 2.414251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.968183 0.000000 3 F 8.754425 5.440665 0.000000 4 O 4.671763 4.275967 4.800687 0.000000 5 N 5.463663 3.906656 5.665537 2.893725 0.000000 6 N 5.960890 5.229861 6.326591 3.203283 1.360442 7 N 7.650161 5.344138 5.781099 4.572552 2.195869 8 N 2.563490 5.332277 7.447139 2.807987 4.458582 9 N 9.361919 12.788432 13.208761 9.075418 10.314015 10 C 7.240286 5.884316 6.338064 4.181255 2.096278 11 C 6.616804 4.029515 5.320473 3.849108 1.349073 12 C 4.095248 3.046237 5.867474 2.437914 1.456335 13 C 4.056290 2.906528 4.899637 1.416782 2.530417 14 C 2.858697 3.043546 5.906202 2.458627 3.878196 15 C 3.731582 3.817277 5.627882 3.012566 5.113204 16 C 1.750535 4.284926 7.191806 2.957958 4.306306 17 C 1.725107 6.405521 9.568745 5.019349 5.972337 18 C 2.553630 6.426235 8.822372 4.123322 5.420433 19 C 8.208123 11.676480 12.312768 8.046819 9.315690 20 C 3.997302 7.718848 9.524273 4.807065 6.156640 21 C 4.714720 8.810429 10.879926 6.123639 7.136832 22 C 6.090157 10.041694 11.681414 7.016343 8.064334 23 C 6.784563 10.316568 11.271161 6.832733 8.140747 24 C 6.315451 9.407294 9.968834 5.682652 7.295772 25 C 4.999557 8.083123 9.026423 4.543721 6.260754 26 C 5.295681 2.385555 3.639571 2.370200 3.054901 27 C 6.454009 3.634788 2.356511 2.654377 3.712792 28 C 7.621529 4.080336 1.360332 4.037494 4.727058 29 C 7.880055 3.624426 2.361186 4.960326 5.199951 30 C 6.968302 2.347738 3.618935 4.813595 4.749710 31 C 5.649813 1.367764 4.073304 3.702118 3.712994 32 H 8.026164 6.960152 7.014689 4.924016 3.136847 33 H 6.804766 3.411269 5.077388 4.306859 2.139136 34 H 4.147341 4.826912 5.733650 0.975899 3.307393 35 H 2.834870 2.338209 6.272867 3.370755 4.124689 36 H 2.454076 7.311139 10.645894 6.080581 6.887961 37 H 4.439204 8.817329 11.405698 6.617303 7.362873 38 H 6.782493 10.899159 12.725657 8.030620 8.899113 39 H 7.138089 9.846545 9.810733 5.873195 7.638161 40 H 4.948150 7.468168 8.023436 3.710409 5.779481 41 H 6.591570 4.525928 2.587860 2.253953 3.833946 42 H 8.911821 4.508527 2.603859 6.001952 6.167264 43 H 7.411848 2.555138 4.516050 5.783138 5.472095 44 H 4.131340 2.358072 6.213010 3.376525 2.077253 45 H 3.508707 3.885755 6.793202 2.723860 2.045961 46 H 4.231853 4.672274 5.502918 2.708751 5.281767 47 H 3.471331 4.383568 6.606158 3.994007 6.002672 48 H 4.622041 3.457931 4.921423 3.409709 5.311137 6 7 8 9 10 6 N 0.000000 7 N 2.260696 0.000000 8 N 4.561684 6.529681 0.000000 9 N 9.368186 11.470829 7.643674 0.000000 10 C 1.321501 1.362167 5.855830 10.175065 0.000000 11 C 2.209008 1.323727 5.745970 11.503352 2.097805 12 C 2.452970 3.618458 3.424069 10.135715 3.495108 13 C 3.378371 4.463800 3.013414 10.077889 4.371586 14 C 4.680712 5.945309 2.490209 10.076010 5.801278 15 C 5.862007 7.019583 3.196887 10.399262 6.911167 16 C 4.780114 6.482205 1.302681 8.903733 6.052247 17 C 6.087043 8.091378 2.309491 7.760467 7.403005 18 C 5.346176 7.459673 1.384420 6.865803 6.653589 19 C 8.435888 10.590212 6.504225 1.156710 9.322760 20 C 5.768049 7.994692 2.472388 5.392504 6.997201 21 C 6.648370 8.901780 3.742151 4.829074 7.834386 22 C 7.396408 9.651639 4.890237 3.506418 8.480384 23 C 7.372758 9.583928 5.107395 2.585324 8.371576 24 C 6.585875 8.744455 4.268988 3.505949 7.588584 25 C 5.739211 7.915490 2.887061 4.829896 6.865768 26 C 4.115190 4.436300 4.472160 11.417559 4.753201 27 C 4.517699 4.582869 5.223202 11.580162 4.919328 28 C 5.595909 5.164269 6.568268 12.890865 5.765972 29 C 6.273360 5.602849 7.254234 13.989749 6.416284 30 C 5.990647 5.477696 6.739395 13.866885 6.288498 31 C 4.976666 4.911301 5.417724 12.649009 5.502737 32 H 2.101048 2.154291 6.487468 9.921586 1.079445 33 H 3.237773 2.146378 6.225558 12.427197 3.153907 34 H 3.384617 5.122575 1.963873 8.215241 4.518578 35 H 5.120691 6.153127 3.322725 10.961259 6.180855 36 H 6.942007 8.969498 3.351858 7.715540 8.241488 37 H 6.974143 9.187755 4.080493 5.629678 8.180714 38 H 8.202316 10.444581 5.844493 3.491793 9.253929 39 H 6.875310 8.922656 4.906621 3.491209 7.767521 40 H 5.359691 7.420990 2.546201 5.639155 6.463020 41 H 4.329061 4.666385 4.965430 10.773840 4.748592 42 H 7.218495 6.330086 8.324052 14.987810 7.241340 43 H 6.771536 6.129969 7.501522 14.781574 7.037088 44 H 3.257147 3.970003 4.112734 11.048791 4.123052 45 H 2.514789 4.190991 2.809800 9.300770 3.749672 46 H 5.819746 7.103332 3.028695 9.686517 6.856667 47 H 6.744070 7.991069 3.487743 10.573597 7.854178 48 H 6.202797 7.026973 4.203716 11.366441 7.113254 11 12 13 14 15 11 C 0.000000 12 C 2.539808 0.000000 13 C 3.409386 1.562579 0.000000 14 C 4.822834 2.553724 1.576394 0.000000 15 C 5.939931 3.943746 2.590260 1.542409 0.000000 16 C 5.491161 2.990142 2.544545 1.511139 2.496295 17 C 7.264334 4.819928 4.852317 3.931303 4.696171 18 C 6.754806 4.437177 4.315966 3.689026 4.375426 19 C 10.540012 9.062236 8.999296 8.950796 9.304124 20 C 7.498202 5.433968 5.337702 4.955590 5.511106 21 C 8.476343 6.468847 6.578599 6.168469 6.803439 22 C 9.376616 7.559626 7.651980 7.369565 7.922105 23 C 9.410501 7.769420 7.698212 7.573872 7.975027 24 C 8.538989 6.933399 6.671666 6.629292 6.911993 25 C 7.545089 5.728609 5.413142 5.265647 5.599956 26 C 3.338285 2.539717 1.532848 2.558448 3.019094 27 C 3.779752 3.611328 2.543763 3.642467 3.692891 28 C 4.444079 4.753010 3.816149 4.787378 4.672663 29 C 4.745263 5.123601 4.369303 5.153254 5.106943 30 C 4.393746 4.432137 3.865306 4.452372 4.640487 31 C 3.691575 3.143970 2.576975 3.157210 3.624380 32 H 3.139901 4.480131 5.306297 6.714758 7.784124 33 H 1.078485 2.877858 3.590549 4.881738 5.927023 34 H 4.454010 2.701328 1.945186 2.491393 3.105920 35 H 4.919154 2.732009 2.171614 1.090683 2.151737 36 H 8.175531 5.771809 5.907347 4.964092 5.691862 37 H 8.694175 6.607219 6.862107 6.332968 7.079566 38 H 10.201365 8.411207 8.606875 8.296158 8.897283 39 H 8.806589 7.396718 7.015402 7.103639 7.251347 40 H 7.010192 5.252954 4.707772 4.648538 4.833757 41 H 4.076262 3.850346 2.736360 3.881151 3.856626 42 H 5.577028 6.170604 5.451213 6.201753 6.066093 43 H 5.030118 5.111991 4.713478 5.127214 5.345780 44 H 2.745164 1.089089 2.195248 2.810529 4.230560 45 H 3.313613 1.088166 2.179251 2.737594 4.199926 46 H 6.164274 4.280583 2.837288 2.184060 1.090871 47 H 6.875797 4.722530 3.533739 2.172139 1.091712 48 H 5.914523 4.259842 2.851295 2.182203 1.091061 16 17 18 19 20 16 C 0.000000 17 C 2.443757 0.000000 18 C 2.237606 1.370739 0.000000 19 C 7.756496 6.617315 5.709103 0.000000 20 C 3.607318 2.538169 1.473397 4.235795 0.000000 21 C 4.734679 3.033376 2.507346 3.720293 1.404843 22 C 5.992629 4.411330 3.780751 2.453984 2.428340 23 C 6.344149 5.213915 4.280502 1.428615 2.807182 24 C 5.559690 4.949117 3.773121 2.453854 2.428450 25 C 4.174958 3.768283 2.494569 3.721315 1.404076 26 C 3.894549 6.288918 5.805945 10.367108 6.821364 27 C 4.897540 7.275346 6.597044 10.594581 7.420436 28 C 6.149862 8.565293 7.945878 11.925750 8.795778 29 C 6.614277 9.038971 8.605472 12.985478 9.605764 30 C 5.913982 8.273605 8.022948 12.811680 9.159999 31 C 4.575485 6.914707 6.674124 11.573409 7.835341 32 H 6.843909 8.004050 7.173981 9.158945 7.314870 33 H 5.762050 7.678539 7.293834 11.434713 8.180484 34 H 2.456814 4.228347 3.218876 7.159954 3.833681 35 H 2.115636 4.263003 4.336157 9.822123 5.711481 36 H 3.499964 1.078107 2.213215 6.611881 2.941604 37 H 4.841389 2.748458 2.732765 4.582297 2.163204 38 H 6.876599 5.071198 4.650870 2.677372 3.408656 39 H 6.198711 5.885170 4.639820 2.677432 3.408827 40 H 3.801375 4.042155 2.697767 4.590791 2.153171 41 H 4.911715 7.170908 6.317125 9.831087 6.954350 42 H 7.676068 10.103186 9.678649 13.999280 10.672367 43 H 6.562021 8.838399 8.727632 13.708223 9.939430 44 H 3.383730 5.145926 5.035320 9.957906 6.173953 45 H 2.574381 3.961602 3.590055 8.214735 4.549111 46 H 2.788001 4.828646 4.228878 8.628661 5.130625 47 H 2.699666 4.499025 4.417114 9.469576 5.608477 48 H 3.449498 5.727161 5.430672 10.286755 6.559565 21 22 23 24 25 21 C 0.000000 22 C 1.386035 0.000000 23 C 2.414429 1.403963 0.000000 24 C 2.790586 2.427913 1.402674 0.000000 25 C 2.415844 2.790932 2.414627 1.387324 0.000000 26 C 8.092056 9.139805 9.104941 7.999684 6.784701 27 C 8.750397 9.664828 9.430558 8.212604 7.122702 28 C 10.130241 11.044740 10.785313 9.544306 8.478099 29 C 10.905571 11.918695 11.783265 10.594656 9.447948 30 C 10.395086 11.508067 11.534937 10.439934 9.204450 31 C 9.044013 10.180604 10.269008 9.226685 7.960229 32 H 8.054164 8.540199 8.343171 7.624399 7.082731 33 H 9.193864 10.175191 10.256469 9.359369 8.287249 34 H 5.160332 6.057081 5.908781 4.793440 3.603391 35 H 6.811919 8.085296 8.421626 7.566168 6.189036 36 H 2.937535 4.257588 5.280636 5.290159 4.292742 37 H 1.082763 2.130441 3.389158 3.873131 3.403039 38 H 2.145134 1.082641 2.159161 3.409204 3.873550 39 H 3.873346 3.409426 2.157919 1.082763 2.146417 40 H 3.397027 3.872575 3.393747 2.139495 1.081649 41 H 8.301013 9.101520 8.737310 7.469058 6.479890 42 H 11.979683 12.981600 12.816740 11.607042 10.482087 43 H 11.129704 12.294499 12.402937 11.352208 10.084036 44 H 7.131233 8.301561 8.634307 7.865680 6.621358 45 H 5.482961 6.591904 6.905248 6.191481 4.997198 46 H 6.488995 7.479744 7.362578 6.203641 4.971567 47 H 6.808644 7.967491 8.125758 7.158370 5.844407 48 H 7.865759 8.972785 8.979194 7.866567 6.581476 26 27 28 29 30 26 C 0.000000 27 C 1.398765 0.000000 28 C 2.409438 1.384233 0.000000 29 C 2.836549 2.432940 1.384350 0.000000 30 C 2.450361 2.787768 2.377165 1.392118 0.000000 31 C 1.396037 2.376571 2.713018 2.395009 1.384562 32 H 5.734230 5.771716 6.593883 7.326629 7.297203 33 H 3.148364 3.674939 4.087073 4.088141 3.607853 34 H 3.209912 3.610608 4.992431 5.889175 5.654947 35 H 2.791763 4.071380 5.031902 5.103996 4.152139 36 H 7.339093 8.348473 9.633215 10.076110 9.265853 37 H 8.389026 9.188530 10.556523 11.220273 10.585960 38 H 10.112371 10.683286 12.066074 12.911373 12.454747 39 H 8.225078 8.254839 9.532193 10.672415 10.658370 40 H 5.974633 6.196420 7.527422 8.544367 8.392209 41 H 2.150483 1.080317 2.142730 3.403252 3.867897 42 H 3.918561 3.408125 2.149150 1.082192 2.163966 43 H 3.415654 3.869725 3.373340 2.162201 1.082461 44 H 2.777402 4.033453 4.979239 5.051591 4.114436 45 H 3.477248 4.502776 5.730180 6.169574 5.468427 46 H 3.358812 3.693394 4.754403 5.450828 5.229134 47 H 4.022635 4.753774 5.653966 5.966890 5.401550 48 H 2.684095 3.225494 3.948632 4.244354 3.840664 31 32 33 34 35 31 C 0.000000 32 H 6.546869 0.000000 33 H 3.099275 4.166433 0.000000 34 H 4.458813 5.167633 5.002916 0.000000 35 H 2.879833 7.163335 4.785101 3.491677 0.000000 36 H 7.908772 8.790696 8.598051 5.269336 5.201886 37 H 9.210916 8.456544 9.355322 5.684050 6.822867 38 H 11.110751 9.266107 11.008420 7.075489 8.948662 39 H 9.521872 7.728646 9.644822 5.077170 8.104556 40 H 7.207786 6.751453 7.706692 2.827451 5.656597 41 H 3.365637 5.466630 4.236819 3.164993 4.546126 42 H 3.387503 8.109383 4.856487 6.939476 6.110316 43 H 2.136539 8.062820 4.111451 6.578951 4.625816 44 H 2.862861 5.153749 2.727590 3.673934 2.543212 45 H 4.139230 4.595107 3.812826 2.587422 3.014851 46 H 4.263540 7.630503 6.295898 2.706568 3.065483 47 H 4.428132 8.725345 6.832610 3.918412 2.495436 48 H 3.059753 8.031115 5.737388 3.773682 2.477990 36 37 38 39 40 36 H 0.000000 37 H 2.323436 0.000000 38 H 4.715271 2.451621 0.000000 39 H 6.300827 4.955865 4.304605 0.000000 40 H 4.766381 4.300474 4.955197 2.465979 0.000000 41 H 8.245676 8.848700 10.141482 7.411286 5.510095 42 H 11.136543 12.300894 13.979968 11.643268 9.557629 43 H 9.781887 11.238976 13.210711 11.621694 9.312052 44 H 6.029473 7.128774 9.099853 8.388664 6.191117 45 H 4.862559 5.573152 7.401840 6.764785 4.691928 46 H 5.836209 6.921944 8.501757 6.426939 4.097461 47 H 5.386258 6.993596 8.893498 7.574022 5.192184 48 H 6.719201 8.142461 9.957895 8.131542 5.751199 41 42 43 44 45 41 H 0.000000 42 H 4.286837 0.000000 43 H 4.949981 2.519544 0.000000 44 H 4.512756 6.052252 4.592854 0.000000 45 H 4.574983 7.227940 6.123179 1.765123 0.000000 46 H 3.551443 6.398252 6.055114 4.799270 4.457247 47 H 4.936905 6.876159 5.971406 4.892609 4.836484 48 H 3.601828 5.136900 4.526066 4.418927 4.752706 46 47 48 46 H 0.000000 47 H 1.770707 0.000000 48 H 1.772462 1.766846 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): 0.2260989 0.0706796 0.0648079 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 3100.5495274903 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.38D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.005613 0.001647 0.001746 Rot= 1.000000 0.000108 -0.000102 -0.000009 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3149 2927. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3605 1042. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82164422 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038496 0.000064651 -0.000106771 2 9 -0.000198212 -0.000142051 0.000072052 3 9 -0.000353808 0.000127012 0.000172817 4 8 -0.000646661 -0.000328949 0.000640249 5 7 -0.000334243 -0.000597906 0.000150856 6 7 -0.000060522 0.000003630 -0.000114551 7 7 -0.000269763 -0.000241444 0.000069093 8 7 0.000086496 -0.000010749 -0.000264685 9 7 -0.000316489 0.000161158 -0.000194051 10 6 0.000084929 0.000170757 -0.000116961 11 6 0.000245427 0.000352397 0.000136499 12 6 0.000339504 0.000105686 0.000065463 13 6 -0.000032603 0.000090779 0.000128223 14 6 0.000384559 0.000117592 0.000034443 15 6 0.000008512 0.000007059 0.000070007 16 6 -0.000002977 -0.000118551 0.000068399 17 6 -0.000030908 0.000100144 0.000071446 18 6 0.000154328 -0.000074768 -0.000174486 19 6 0.000517930 -0.000262500 0.000304484 20 6 0.000101278 -0.000025864 -0.000008608 21 6 0.000125178 -0.000119651 -0.000210957 22 6 0.000052289 0.000016128 -0.000332753 23 6 -0.000030378 -0.000009557 0.000059378 24 6 -0.000305713 0.000112035 0.000195781 25 6 -0.000158873 0.000102075 0.000083585 26 6 0.000009014 -0.000094593 -0.000109405 27 6 0.000019913 -0.000125436 -0.000055623 28 6 0.000281796 -0.000087563 -0.000234627 29 6 0.000122573 -0.000028950 -0.000054734 30 6 -0.000027734 -0.000027308 0.000058433 31 6 0.000027628 0.000081410 -0.000046822 32 1 0.000020720 0.000002827 0.000010348 33 1 0.000049737 0.000025636 -0.000131760 34 1 0.000199297 0.000306829 -0.000277287 35 1 -0.000111330 0.000260484 -0.000164672 36 1 0.000007955 0.000022878 -0.000011464 37 1 -0.000042765 0.000053880 -0.000008650 38 1 0.000093826 -0.000046064 0.000031837 39 1 0.000033827 -0.000011335 0.000078439 40 1 -0.000058433 0.000050912 -0.000022875 41 1 -0.000008923 0.000081428 0.000045829 42 1 0.000047112 -0.000029124 0.000027693 43 1 -0.000053520 0.000005947 0.000040693 44 1 -0.000015236 0.000024446 -0.000117589 45 1 0.000042052 -0.000041527 0.000148811 46 1 0.000014801 0.000035441 -0.000009920 47 1 -0.000028846 -0.000073557 0.000006606 48 1 0.000055750 0.000014226 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646661 RMS 0.000171249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693023 RMS 0.000134432 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= -9.49D-05 DEPred=-1.02D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 4.2426D-01 3.4744D-01 Trust test= 9.31D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00246 0.00580 0.00684 0.00782 Eigenvalues --- 0.00991 0.01095 0.01218 0.01472 0.01573 Eigenvalues --- 0.01632 0.01681 0.01761 0.01791 0.01901 Eigenvalues --- 0.02027 0.02055 0.02074 0.02116 0.02123 Eigenvalues --- 0.02145 0.02157 0.02158 0.02159 0.02186 Eigenvalues --- 0.02189 0.02195 0.02200 0.02228 0.02236 Eigenvalues --- 0.02252 0.02268 0.02284 0.02318 0.02431 Eigenvalues --- 0.02476 0.02516 0.02761 0.03993 0.04388 Eigenvalues --- 0.04915 0.05330 0.05339 0.05442 0.05585 Eigenvalues --- 0.05927 0.06488 0.07474 0.09700 0.12816 Eigenvalues --- 0.15613 0.15792 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16154 0.16872 Eigenvalues --- 0.17471 0.18779 0.20577 0.21891 0.21992 Eigenvalues --- 0.22373 0.22714 0.22901 0.23487 0.23637 Eigenvalues --- 0.23789 0.23987 0.24520 0.24708 0.24977 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25224 Eigenvalues --- 0.25457 0.26500 0.26867 0.28318 0.28919 Eigenvalues --- 0.29377 0.30612 0.32121 0.34488 0.34618 Eigenvalues --- 0.34651 0.34741 0.34767 0.35000 0.35192 Eigenvalues --- 0.35543 0.35590 0.35645 0.35675 0.35680 Eigenvalues --- 0.35724 0.35778 0.35977 0.36115 0.36231 Eigenvalues --- 0.36586 0.37383 0.40887 0.41454 0.42169 Eigenvalues --- 0.42327 0.42727 0.43271 0.44952 0.45170 Eigenvalues --- 0.46172 0.46374 0.46427 0.46735 0.46958 Eigenvalues --- 0.47826 0.47916 0.48204 0.48877 0.50392 Eigenvalues --- 0.50999 0.51417 0.53159 0.53702 0.58502 Eigenvalues --- 0.61972 0.64283 1.30346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.23021533D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57097 0.30321 0.06515 -0.13677 0.19744 Iteration 1 RMS(Cart)= 0.01595563 RMS(Int)= 0.00004603 Iteration 2 RMS(Cart)= 0.00008436 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30803 -0.00010 0.00024 -0.00069 -0.00045 3.30758 R2 3.25998 0.00009 0.00018 0.00022 0.00040 3.26038 R3 2.58470 0.00016 0.00010 0.00020 0.00030 2.58500 R4 2.57065 -0.00041 -0.00063 -0.00009 -0.00071 2.56994 R5 2.67733 -0.00028 -0.00049 -0.00001 -0.00050 2.67683 R6 1.84418 -0.00042 -0.00015 -0.00040 -0.00055 1.84363 R7 2.57086 -0.00005 -0.00019 -0.00022 -0.00041 2.57045 R8 2.54938 0.00025 0.00045 0.00019 0.00064 2.55002 R9 2.75207 -0.00038 -0.00026 -0.00092 -0.00119 2.75089 R10 2.49728 0.00008 -0.00004 0.00014 0.00010 2.49738 R11 2.57412 -0.00017 -0.00001 -0.00030 -0.00032 2.57381 R12 2.50148 -0.00027 -0.00048 -0.00036 -0.00084 2.50064 R13 2.46171 -0.00019 -0.00005 -0.00015 -0.00020 2.46151 R14 2.61617 -0.00019 0.00003 -0.00047 -0.00044 2.61573 R15 2.18587 -0.00040 -0.00006 -0.00027 -0.00032 2.18554 R16 2.03986 0.00002 -0.00006 0.00002 -0.00004 2.03981 R17 2.03804 0.00008 -0.00002 0.00026 0.00024 2.03828 R18 2.95285 -0.00011 0.00030 -0.00106 -0.00075 2.95210 R19 2.05808 0.00005 0.00004 0.00039 0.00043 2.05851 R20 2.05634 0.00015 -0.00009 0.00066 0.00057 2.05690 R21 2.97895 -0.00069 0.00067 -0.00265 -0.00199 2.97697 R22 2.89666 0.00000 -0.00025 0.00001 -0.00024 2.89642 R23 2.91473 -0.00003 -0.00004 0.00011 0.00007 2.91480 R24 2.85564 -0.00043 0.00037 -0.00156 -0.00119 2.85445 R25 2.06109 0.00027 0.00009 0.00056 0.00064 2.06174 R26 2.06145 -0.00001 -0.00006 0.00004 -0.00002 2.06143 R27 2.06304 0.00006 0.00003 0.00022 0.00025 2.06329 R28 2.06181 0.00001 0.00005 -0.00014 -0.00009 2.06172 R29 2.59032 0.00017 -0.00009 0.00040 0.00030 2.59062 R30 2.03733 -0.00002 -0.00002 -0.00007 -0.00009 2.03724 R31 2.78432 -0.00002 0.00006 -0.00008 -0.00001 2.78430 R32 2.69969 0.00024 0.00008 0.00063 0.00071 2.70040 R33 2.65477 -0.00021 -0.00008 -0.00049 -0.00057 2.65420 R34 2.65332 -0.00030 -0.00005 -0.00077 -0.00082 2.65250 R35 2.61923 0.00004 0.00000 0.00018 0.00018 2.61941 R36 2.04613 0.00005 0.00004 0.00012 0.00016 2.04628 R37 2.65311 -0.00021 -0.00006 -0.00057 -0.00062 2.65248 R38 2.04590 0.00002 0.00002 0.00001 0.00003 2.04592 R39 2.65067 -0.00019 -0.00006 -0.00043 -0.00049 2.65018 R40 2.62166 0.00009 -0.00001 0.00030 0.00029 2.62196 R41 2.04613 0.00000 0.00001 -0.00004 -0.00003 2.04610 R42 2.04402 0.00001 -0.00000 0.00006 0.00006 2.04408 R43 2.64328 0.00002 -0.00007 0.00003 -0.00004 2.64324 R44 2.63813 -0.00001 -0.00004 -0.00001 -0.00005 2.63808 R45 2.61582 0.00003 0.00006 -0.00005 0.00001 2.61583 R46 2.04150 -0.00003 0.00005 -0.00008 -0.00003 2.04147 R47 2.61604 -0.00006 0.00013 -0.00028 -0.00016 2.61589 R48 2.63072 0.00014 -0.00002 0.00042 0.00040 2.63112 R49 2.04505 -0.00003 0.00001 -0.00011 -0.00010 2.04495 R50 2.61644 -0.00005 0.00001 -0.00012 -0.00011 2.61633 R51 2.04555 0.00003 0.00001 0.00006 0.00008 2.04563 A1 1.55947 -0.00020 0.00011 -0.00080 -0.00069 1.55878 A2 1.87341 0.00012 -0.00021 0.00243 0.00222 1.87563 A3 1.90641 -0.00012 0.00009 0.00025 0.00034 1.90675 A4 2.11317 0.00005 -0.00072 0.00048 -0.00024 2.11293 A5 2.26360 0.00008 0.00063 -0.00073 -0.00010 2.26350 A6 1.79437 0.00005 -0.00046 -0.00059 -0.00105 1.79332 A7 1.79251 0.00013 -0.00036 -0.00027 -0.00063 1.79188 A8 1.96739 -0.00010 0.00037 -0.00057 -0.00019 1.96720 A9 2.00326 -0.00005 0.00059 0.00058 0.00118 2.00444 A10 2.12558 0.00003 -0.00030 -0.00032 -0.00062 2.12496 A11 2.15432 0.00003 -0.00030 -0.00025 -0.00055 2.15377 A12 1.92823 0.00001 0.00014 0.00003 0.00016 1.92839 A13 2.15001 0.00008 0.00002 0.00062 0.00064 2.15065 A14 2.20488 -0.00009 -0.00017 -0.00062 -0.00079 2.20409 A15 1.98710 0.00000 0.00024 -0.00007 0.00017 1.98727 A16 1.89415 0.00002 0.00067 -0.00077 -0.00011 1.89404 A17 1.85245 -0.00004 -0.00082 0.00025 -0.00056 1.85189 A18 1.92840 -0.00003 0.00006 -0.00033 -0.00027 1.92813 A19 1.90746 0.00000 -0.00029 0.00011 -0.00017 1.90728 A20 1.89073 0.00005 0.00010 0.00090 0.00099 1.89172 A21 1.91509 -0.00022 0.00013 -0.00078 -0.00066 1.91444 A22 1.92578 -0.00007 0.00109 -0.00178 -0.00068 1.92510 A23 1.86535 0.00025 -0.00080 0.00181 0.00100 1.86636 A24 1.90046 0.00016 0.00079 -0.00133 -0.00054 1.89992 A25 1.92441 0.00020 0.00012 0.00105 0.00117 1.92559 A26 1.93269 -0.00033 -0.00134 0.00106 -0.00028 1.93241 A27 1.96004 0.00018 -0.00037 0.00065 0.00027 1.96031 A28 1.93704 -0.00035 0.00183 -0.00466 -0.00283 1.93421 A29 1.87844 -0.00002 -0.00066 0.00076 0.00010 1.87854 A30 1.91406 -0.00001 0.00012 -0.00120 -0.00109 1.91297 A31 1.89173 -0.00004 -0.00062 0.00219 0.00156 1.89329 A32 1.87991 0.00025 -0.00037 0.00259 0.00222 1.88213 A33 1.93577 -0.00005 -0.00015 -0.00041 -0.00056 1.93521 A34 1.91844 0.00007 0.00024 0.00050 0.00075 1.91918 A35 1.93299 -0.00003 -0.00018 0.00017 -0.00001 1.93298 A36 1.89271 -0.00001 0.00012 -0.00017 -0.00005 1.89266 A37 1.89629 -0.00000 -0.00009 -0.00036 -0.00045 1.89584 A38 1.88643 0.00001 0.00006 0.00027 0.00033 1.88676 A39 1.97892 0.00028 -0.00035 0.00116 0.00081 1.97974 A40 2.13391 0.00037 -0.00051 0.00157 0.00106 2.13497 A41 2.17005 -0.00065 0.00076 -0.00252 -0.00176 2.16829 A42 1.93082 0.00004 -0.00002 0.00043 0.00041 1.93122 A43 2.10196 -0.00003 0.00019 -0.00043 -0.00023 2.10173 A44 2.25019 -0.00001 -0.00020 0.00004 -0.00016 2.25003 A45 1.98809 -0.00002 -0.00012 -0.00022 -0.00033 1.98775 A46 2.09026 -0.00004 0.00013 -0.00026 -0.00013 2.09013 A47 2.20471 0.00007 -0.00001 0.00049 0.00048 2.20519 A48 2.11471 0.00008 0.00001 0.00047 0.00048 2.11519 A49 2.09769 0.00002 0.00005 0.00004 0.00010 2.09779 A50 2.07078 -0.00011 -0.00007 -0.00051 -0.00058 2.07020 A51 2.11078 0.00006 0.00002 0.00029 0.00031 2.11109 A52 2.09910 -0.00007 -0.00010 -0.00036 -0.00046 2.09864 A53 2.07319 0.00001 0.00007 0.00006 0.00014 2.07333 A54 2.09182 0.00013 0.00009 0.00053 0.00063 2.09245 A55 2.09740 0.00005 0.00011 0.00039 0.00050 2.09790 A56 2.09393 -0.00017 -0.00020 -0.00093 -0.00113 2.09280 A57 2.09562 0.00013 0.00007 0.00048 0.00054 2.09617 A58 2.09702 0.00013 0.00010 0.00063 0.00073 2.09775 A59 2.09055 -0.00026 -0.00017 -0.00111 -0.00128 2.08927 A60 2.09211 0.00017 0.00012 0.00079 0.00091 2.09302 A61 2.09363 -0.00017 -0.00018 -0.00092 -0.00110 2.09253 A62 2.09744 0.00000 0.00006 0.00013 0.00019 2.09764 A63 2.11029 0.00000 -0.00001 0.00001 0.00001 2.11029 A64 2.08531 -0.00008 -0.00009 -0.00052 -0.00061 2.08470 A65 2.08756 0.00008 0.00010 0.00051 0.00061 2.08817 A66 2.09992 0.00018 -0.00016 0.00029 0.00013 2.10004 A67 2.14991 -0.00026 -0.00000 -0.00056 -0.00056 2.14934 A68 2.03332 0.00008 0.00017 0.00026 0.00044 2.03375 A69 2.09336 -0.00005 0.00003 -0.00030 -0.00026 2.09310 A70 2.09052 -0.00002 -0.00017 0.00001 -0.00015 2.09037 A71 2.09930 0.00007 0.00013 0.00029 0.00042 2.09972 A72 2.06506 0.00005 0.00020 -0.00000 0.00019 2.06525 A73 2.07158 -0.00006 0.00005 -0.00030 -0.00025 2.07133 A74 2.14655 0.00001 -0.00025 0.00031 0.00006 2.14660 A75 2.05567 0.00001 0.00020 -0.00015 0.00005 2.05572 A76 2.10722 -0.00006 -0.00030 -0.00009 -0.00039 2.10683 A77 2.12030 0.00005 0.00009 0.00025 0.00034 2.12064 A78 2.08055 -0.00001 -0.00004 0.00003 -0.00001 2.08054 A79 2.11695 0.00007 0.00015 0.00028 0.00043 2.11738 A80 2.08568 -0.00006 -0.00011 -0.00031 -0.00042 2.08526 A81 2.08286 -0.00006 0.00010 -0.00018 -0.00009 2.08277 A82 2.04340 0.00010 0.00003 0.00033 0.00036 2.04376 A83 2.15693 -0.00003 -0.00012 -0.00015 -0.00027 2.15666 A84 3.14250 -0.00014 -0.00175 -0.00155 -0.00330 3.13920 A85 3.14218 0.00005 0.00219 -0.00280 -0.00061 3.14157 D1 -0.00099 0.00003 0.00224 -0.00456 -0.00232 -0.00332 D2 3.11544 0.00005 -0.00144 0.00450 0.00307 3.11851 D3 0.00798 -0.00004 -0.00163 0.00285 0.00122 0.00920 D4 -3.11348 -0.00002 -0.00046 0.00100 0.00053 -3.11294 D5 1.30134 -0.00019 -0.00579 0.00226 -0.00353 1.29781 D6 -0.79271 -0.00020 -0.00754 0.00551 -0.00202 -0.79473 D7 -2.89525 0.00008 -0.00605 0.00414 -0.00190 -2.89716 D8 -0.00299 -0.00000 -0.00033 0.00069 0.00036 -0.00263 D9 3.13979 0.00002 -0.00055 0.00212 0.00156 3.14135 D10 0.00236 0.00001 -0.00010 0.00024 0.00014 0.00249 D11 -3.12702 -0.00004 0.00008 -0.00174 -0.00166 -3.12868 D12 -3.14056 -0.00001 0.00016 -0.00136 -0.00121 3.14142 D13 0.01325 -0.00006 0.00034 -0.00334 -0.00300 0.01025 D14 -1.63895 0.00002 -0.00056 0.00269 0.00213 -1.63682 D15 2.48892 0.00004 -0.00132 0.00376 0.00244 2.49136 D16 0.46000 -0.00001 -0.00133 0.00296 0.00163 0.46163 D17 1.50410 0.00004 -0.00084 0.00445 0.00361 1.50771 D18 -0.65122 0.00006 -0.00160 0.00551 0.00392 -0.64730 D19 -2.68014 0.00002 -0.00161 0.00472 0.00311 -2.67703 D20 0.00276 -0.00000 0.00067 -0.00142 -0.00075 0.00201 D21 3.13726 0.00000 -0.00003 0.00033 0.00030 3.13756 D22 -0.00142 0.00001 -0.00074 0.00156 0.00083 -0.00059 D23 -3.13579 0.00000 -0.00002 -0.00022 -0.00023 -3.13602 D24 -0.00062 -0.00001 0.00048 -0.00102 -0.00055 -0.00117 D25 3.12828 0.00004 0.00029 0.00104 0.00133 3.12961 D26 -0.00631 -0.00001 -0.00220 0.00496 0.00277 -0.00354 D27 -3.12214 -0.00005 0.00158 -0.00438 -0.00279 -3.12493 D28 0.01282 -0.00002 0.00091 -0.00274 -0.00183 0.01099 D29 3.13857 0.00000 0.00080 -0.00205 -0.00125 3.13732 D30 0.94033 0.00010 -0.00754 0.00172 -0.00582 0.93451 D31 3.04974 -0.00001 -0.00562 -0.00176 -0.00739 3.04235 D32 -1.10973 -0.00019 -0.00671 -0.00064 -0.00735 -1.11707 D33 3.07693 0.00011 -0.00645 0.00041 -0.00604 3.07089 D34 -1.09684 -0.00001 -0.00453 -0.00308 -0.00761 -1.10445 D35 1.02688 -0.00018 -0.00561 -0.00196 -0.00757 1.01931 D36 -1.12739 0.00015 -0.00647 0.00137 -0.00509 -1.13248 D37 0.98202 0.00004 -0.00455 -0.00211 -0.00666 0.97536 D38 3.10574 -0.00014 -0.00563 -0.00099 -0.00662 3.09912 D39 -1.08503 -0.00011 -0.00559 0.00029 -0.00531 -1.09033 D40 1.06447 -0.00026 -0.00436 -0.00426 -0.00862 1.05584 D41 3.11747 -0.00016 -0.00417 -0.00329 -0.00746 3.11001 D42 3.09531 0.00010 -0.00692 0.00318 -0.00374 3.09157 D43 -1.03838 -0.00005 -0.00569 -0.00136 -0.00705 -1.04543 D44 1.01463 0.00005 -0.00550 -0.00039 -0.00589 1.00873 D45 0.97664 -0.00005 -0.00673 0.00207 -0.00467 0.97197 D46 3.12613 -0.00019 -0.00550 -0.00248 -0.00798 3.11815 D47 -1.10405 -0.00009 -0.00532 -0.00150 -0.00682 -1.11087 D48 -0.00684 -0.00014 -0.00897 -0.00292 -0.01189 -0.01873 D49 -3.13756 -0.00020 -0.01046 -0.00129 -0.01175 3.13387 D50 2.07373 -0.00014 -0.00923 -0.00220 -0.01143 2.06229 D51 -1.05699 -0.00020 -0.01072 -0.00058 -0.01129 -1.06829 D52 -2.10497 -0.00002 -0.00904 -0.00248 -0.01152 -2.11649 D53 1.04750 -0.00008 -0.01053 -0.00086 -0.01138 1.03612 D54 1.03552 -0.00015 0.00136 -0.00641 -0.00506 1.03046 D55 3.12841 -0.00014 0.00156 -0.00655 -0.00499 3.12342 D56 -1.07146 -0.00010 0.00168 -0.00579 -0.00411 -1.07557 D57 -1.12682 0.00018 -0.00083 0.00003 -0.00079 -1.12762 D58 0.96606 0.00019 -0.00062 -0.00011 -0.00073 0.96534 D59 3.04939 0.00023 -0.00050 0.00065 0.00015 3.04954 D60 3.10841 -0.00010 -0.00009 -0.00366 -0.00375 3.10466 D61 -1.08189 -0.00009 0.00011 -0.00380 -0.00368 -1.08557 D62 1.00143 -0.00004 0.00023 -0.00304 -0.00280 0.99863 D63 2.34137 -0.00008 -0.00194 -0.00526 -0.00720 2.33416 D64 -0.82820 -0.00004 -0.00603 0.00486 -0.00117 -0.82937 D65 -1.76609 -0.00011 -0.00106 -0.00855 -0.00961 -1.77569 D66 1.34754 -0.00007 -0.00515 0.00157 -0.00358 1.34396 D67 0.28925 -0.00001 -0.00195 -0.00512 -0.00706 0.28218 D68 -2.88031 0.00002 -0.00604 0.00501 -0.00104 -2.88135 D69 -0.01327 0.00004 0.00080 -0.00077 0.00003 -0.01325 D70 -3.13779 0.00002 0.00091 -0.00151 -0.00059 -3.13839 D71 3.10600 0.00002 -0.00049 0.00127 0.00078 3.10678 D72 -0.01852 -0.00000 -0.00038 0.00054 0.00016 -0.01835 D73 2.86035 0.00002 -0.00148 0.00452 0.00304 2.86340 D74 -0.28430 0.00003 -0.00157 0.00472 0.00316 -0.28115 D75 -0.29922 0.00005 -0.00160 0.00529 0.00369 -0.29552 D76 2.83931 0.00005 -0.00169 0.00550 0.00381 2.84312 D77 3.12782 0.00000 -0.00018 0.00031 0.00013 3.12794 D78 -0.03002 -0.00001 -0.00042 -0.00024 -0.00066 -0.03068 D79 -0.01076 -0.00000 -0.00009 0.00011 0.00002 -0.01074 D80 3.11459 -0.00002 -0.00033 -0.00044 -0.00077 3.11382 D81 -3.12993 0.00000 0.00019 -0.00012 0.00007 -3.12986 D82 0.00375 0.00001 0.00018 0.00022 0.00040 0.00415 D83 0.00868 0.00000 0.00010 0.00008 0.00018 0.00886 D84 -3.14083 0.00001 0.00009 0.00042 0.00051 -3.14032 D85 0.00582 -0.00000 0.00002 -0.00028 -0.00026 0.00556 D86 3.13842 -0.00001 -0.00009 -0.00034 -0.00043 3.13799 D87 -3.11977 0.00001 0.00026 0.00026 0.00051 -3.11925 D88 0.01284 0.00001 0.00015 0.00020 0.00035 0.01318 D89 3.14032 0.00000 0.00001 0.00013 0.00013 3.14046 D90 0.00138 0.00000 0.00004 0.00028 0.00032 0.00170 D91 0.00770 0.00000 0.00011 0.00018 0.00029 0.00800 D92 -3.13124 0.00001 0.00015 0.00033 0.00048 -3.13076 D93 3.14081 0.00000 0.00000 0.00005 0.00006 3.14087 D94 0.00196 -0.00001 -0.00007 -0.00036 -0.00043 0.00153 D95 -0.00342 -0.00000 -0.00003 -0.00009 -0.00013 -0.00355 D96 3.14091 -0.00001 -0.00011 -0.00051 -0.00061 3.14029 D97 -0.00169 -0.00000 -0.00004 -0.00008 -0.00013 -0.00181 D98 -3.13536 -0.00001 -0.00003 -0.00043 -0.00045 -3.13581 D99 3.13716 0.00001 0.00004 0.00033 0.00036 3.13752 D100 0.00349 0.00000 0.00005 -0.00002 0.00003 0.00352 D101 -3.13249 -0.00002 -0.00044 0.00043 -0.00001 -3.13250 D102 0.01084 -0.00006 -0.00112 -0.00007 -0.00119 0.00965 D103 -0.00107 0.00004 0.00095 -0.00109 -0.00014 -0.00121 D104 -3.14092 -0.00001 0.00027 -0.00159 -0.00133 3.14094 D105 -0.00638 -0.00009 -0.00025 -0.00170 -0.00194 -0.00832 D106 3.13318 0.00003 0.00047 -0.00017 0.00031 3.13348 D107 -3.13748 -0.00015 -0.00167 -0.00013 -0.00181 -3.13929 D108 0.00207 -0.00003 -0.00096 0.00140 0.00044 0.00251 D109 3.14118 -0.00002 -0.00027 0.00038 0.00011 3.14129 D110 -0.00052 -0.00002 -0.00032 0.00028 -0.00004 -0.00056 D111 -0.00216 0.00003 0.00042 0.00088 0.00130 -0.00086 D112 3.13933 0.00003 0.00036 0.00078 0.00114 3.14047 D113 -3.14051 -0.00002 -0.00043 0.00023 -0.00020 -3.14071 D114 0.00030 0.00001 -0.00006 0.00002 -0.00003 0.00027 D115 0.00119 -0.00002 -0.00037 0.00033 -0.00004 0.00115 D116 -3.14118 0.00001 -0.00000 0.00013 0.00013 -3.14106 D117 -0.00023 0.00003 0.00039 -0.00007 0.00032 0.00009 D118 3.14153 0.00005 0.00061 0.00008 0.00069 -3.14097 D119 -3.14103 0.00000 0.00002 0.00014 0.00015 -3.14088 D120 0.00072 0.00002 0.00024 0.00028 0.00052 0.00124 D121 3.13816 0.00011 0.00099 0.00067 0.00166 3.13982 D122 -0.00144 -0.00001 0.00029 -0.00083 -0.00054 -0.00198 D123 -0.00360 0.00009 0.00077 0.00053 0.00130 -0.00230 D124 3.13999 -0.00003 0.00007 -0.00097 -0.00090 3.13909 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.067158 0.001800 NO RMS Displacement 0.015965 0.001200 NO Predicted change in Energy=-2.074726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947081 8.037300 6.741554 2 9 0 -2.007473 10.797492 2.724225 3 9 0 2.423819 9.305407 -0.057510 4 8 0 1.105977 8.452834 4.481202 5 7 0 1.104188 11.279744 5.079214 6 7 0 2.088289 11.090361 5.998938 7 7 0 2.654147 12.749718 4.570477 8 7 0 -0.481326 7.374330 6.509391 9 7 0 3.740565 4.077583 11.963946 10 6 0 2.990440 11.991018 5.650442 11 6 0 1.463983 12.274232 4.241091 12 6 0 -0.107711 10.473526 5.099094 13 6 0 -0.046145 9.217066 4.172849 14 6 0 -1.347561 8.357309 4.393847 15 6 0 -1.402878 7.128568 3.463111 16 6 0 -1.457105 7.909006 5.832133 17 6 0 -2.158950 7.313607 8.095011 18 6 0 -0.849830 7.033924 7.799469 19 6 0 2.969390 4.578243 11.262370 20 6 0 0.135268 6.411617 8.701242 21 6 0 -0.081843 6.354833 10.087739 22 6 0 0.840702 5.753941 10.929881 23 6 0 2.014579 5.197585 10.398216 24 6 0 2.247190 5.255484 9.016439 25 6 0 1.315917 5.857409 8.182463 26 6 0 0.079929 9.642699 2.705821 27 6 0 1.205381 9.278903 1.959169 28 6 0 1.315781 9.676904 0.637987 29 6 0 0.350970 10.433671 -0.004384 30 6 0 -0.775225 10.804581 0.725473 31 6 0 -0.884578 10.407502 2.047298 32 1 0 3.915665 12.108047 6.193962 33 1 0 0.841071 12.618405 3.430582 34 1 0 0.935543 7.993574 5.324910 35 1 0 -2.205753 8.994861 4.176210 36 1 0 -2.702947 7.123969 9.006230 37 1 0 -0.971294 6.796866 10.519062 38 1 0 0.662548 5.719997 11.997238 39 1 0 3.152260 4.828353 8.603223 40 1 0 1.497358 5.894795 7.116764 41 1 0 1.984743 8.687472 2.417270 42 1 0 0.474961 10.724135 -1.039412 43 1 0 -1.565036 11.395637 0.279762 44 1 0 -0.949841 11.107888 4.825213 45 1 0 -0.240404 10.153239 6.130873 46 1 0 -0.539597 6.480995 3.622413 47 1 0 -2.308548 6.551679 3.660825 48 1 0 -1.418899 7.436701 2.416638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963916 0.000000 3 F 8.756822 5.440655 0.000000 4 O 4.659306 4.275274 4.802447 0.000000 5 N 5.448816 3.932045 5.659096 2.889471 0.000000 6 N 5.935285 5.252122 6.322912 3.197658 1.360225 7 N 7.635064 5.380570 5.773612 4.568152 2.195907 8 N 2.563860 5.326786 7.435934 2.792176 4.451013 9 N 9.363618 12.789432 13.174952 9.059544 10.306364 10 C 7.216409 5.913238 6.333584 4.175772 2.095270 11 C 6.607677 4.066036 5.311608 3.845635 1.349411 12 C 4.085939 3.058440 5.862057 2.436806 1.455706 13 C 4.050373 2.905696 4.899436 1.416515 2.529704 14 C 2.858775 3.029458 5.910734 2.456950 3.875748 15 C 3.736113 3.791108 5.637110 3.014057 5.111695 16 C 1.750295 4.278475 7.190229 2.947906 4.299881 17 C 1.725320 6.403573 9.562042 5.001720 5.955950 18 C 2.554292 6.423604 8.809571 4.104800 5.407861 19 C 8.210206 11.676821 12.279390 8.029259 9.307014 20 C 3.998011 7.716993 9.504063 4.787231 6.144636 21 C 4.715638 8.812867 10.858652 6.102933 7.123675 22 C 6.091232 10.044018 11.655124 6.995702 8.051970 23 C 6.786252 10.316298 11.241169 6.814195 8.131005 24 C 6.316173 9.402551 9.938291 5.665138 7.286967 25 C 5.000129 8.077234 9.000738 4.525443 6.251135 26 C 5.294075 2.385610 3.639174 2.370766 3.059741 27 C 6.454124 3.635087 2.356330 2.655734 3.707868 28 C 7.623242 4.080701 1.359954 4.038895 4.726348 29 C 7.882094 3.624904 2.360616 4.961273 5.208277 30 C 6.969077 2.348083 3.618628 4.814056 4.765819 31 C 5.648700 1.367924 4.073122 3.702286 3.729412 32 H 7.998008 6.988576 7.011512 4.918179 3.135786 33 H 6.804348 3.453819 5.064370 4.304179 2.139914 34 H 4.133226 4.825647 5.736403 0.975608 3.299655 35 H 2.836808 2.323157 6.281224 3.369625 4.122113 36 H 2.454085 7.310407 10.639257 6.062150 6.869221 37 H 4.439817 8.822594 11.387864 6.596441 7.348181 38 H 6.783917 10.904070 12.699377 8.009733 8.886218 39 H 7.138985 9.839517 9.776652 5.857917 7.631099 40 H 4.948146 7.457526 7.997551 3.693634 5.770950 41 H 6.591285 4.525947 2.588275 2.255460 3.818533 42 H 8.914756 4.509193 2.602877 6.002846 6.175938 43 H 7.412370 2.555176 4.515948 5.783295 5.492989 44 H 4.133985 2.372569 6.202541 3.375506 2.076797 45 H 3.489446 3.891382 6.790655 2.724983 2.045221 46 H 4.236402 4.646886 5.504632 2.708058 5.277526 47 H 3.479322 4.358302 6.618484 3.993293 6.001099 48 H 4.626117 3.425777 4.937606 3.416131 5.312650 6 7 8 9 10 6 N 0.000000 7 N 2.261451 0.000000 8 N 4.546688 6.518080 0.000000 9 N 9.353630 11.447691 7.644938 0.000000 10 C 1.321555 1.362000 5.839928 10.151132 0.000000 11 C 2.209374 1.323280 5.739202 11.489576 2.096795 12 C 2.452064 3.617781 3.425426 10.141179 3.493609 13 C 3.376336 4.464226 3.007405 10.072470 4.370233 14 C 4.674500 5.944587 2.488400 10.075291 5.796647 15 C 5.857856 7.020188 3.192096 10.393638 6.908623 16 C 4.766409 6.475079 1.302575 8.904758 6.039576 17 C 6.057758 8.070907 2.309178 7.761751 7.373623 18 C 5.322513 7.441408 1.384187 6.866917 6.628633 19 C 8.419486 10.566637 6.505102 1.156538 9.297495 20 C 5.745205 7.973675 2.472087 5.393619 6.970588 21 C 6.622160 8.878085 3.742130 4.828750 7.803532 22 C 7.372113 9.626603 4.890209 3.505521 8.449555 23 C 7.354175 9.560664 5.107907 2.585526 8.345322 24 C 6.570871 8.723287 4.268442 3.507908 7.566358 25 C 5.722598 7.895646 2.886226 4.831803 6.843706 26 C 4.119934 4.444896 4.464039 11.405422 4.759881 27 C 4.514493 4.578690 5.213146 11.557528 4.916045 28 C 5.597717 5.167000 6.557806 12.865043 5.769256 29 C 6.284059 5.621214 7.244415 13.968899 6.431888 30 C 6.007563 5.507104 6.731025 13.854535 6.312146 31 C 4.991963 4.937102 5.410454 12.641192 5.523217 32 H 2.100720 2.153805 6.468470 9.889981 1.079422 33 H 3.238352 2.145657 6.223192 12.416562 3.152963 34 H 3.372422 5.113089 1.947812 8.202435 4.506455 35 H 5.113928 6.154106 3.323176 10.962990 6.176628 36 H 6.908836 8.945581 3.351490 7.716696 8.207566 37 H 6.944542 9.163293 4.080563 5.628837 8.147270 38 H 8.176377 10.418264 5.844804 3.488957 9.220987 39 H 6.864917 8.902763 4.906025 3.493454 7.749121 40 H 5.347209 7.403493 2.544232 5.641756 6.445412 41 H 4.314273 4.646100 4.954926 10.745838 4.730565 42 H 7.230167 6.350014 8.313850 14.964229 7.258565 43 H 6.793302 6.168085 7.493572 14.772389 7.067605 44 H 3.257019 3.968529 4.122549 11.062848 4.121497 45 H 2.513646 4.189864 2.814899 9.315925 3.747879 46 H 5.813770 7.098994 3.022596 9.678707 6.850870 47 H 6.737847 7.991964 3.482789 10.566680 7.850112 48 H 6.203425 7.032558 4.199233 11.360231 7.116288 11 12 13 14 15 11 C 0.000000 12 C 2.539475 0.000000 13 C 3.410485 1.562182 0.000000 14 C 4.823940 2.552053 1.575343 0.000000 15 C 5.941549 3.942416 2.589648 1.542445 0.000000 16 C 5.488111 2.989142 2.540679 1.510510 2.494852 17 C 7.251630 4.813335 4.844632 3.930176 4.696848 18 C 6.743635 4.435497 4.308641 3.687458 4.372507 19 C 10.525818 9.066912 8.992966 8.949526 9.297812 20 C 7.485231 5.434484 5.330084 4.953600 5.506171 21 C 8.462397 6.469226 6.571117 6.167038 6.799227 22 C 9.361761 7.561220 7.644423 7.367887 7.916811 23 C 9.396397 7.773053 7.691423 7.572337 7.968900 24 C 8.525267 6.936794 6.664373 6.626606 6.904410 25 C 7.532061 5.730830 5.405507 5.262815 5.592849 26 C 3.346285 2.540322 1.532720 2.557222 3.015470 27 C 3.774393 3.607002 2.543722 3.646163 3.699837 28 C 4.444147 4.749991 3.815960 4.789698 4.676158 29 C 4.759257 5.124204 4.368879 5.151769 5.101295 30 C 4.419672 4.436635 3.864733 4.446760 4.626195 31 C 3.716604 3.149816 2.576446 3.150228 3.608957 32 H 3.138800 4.478610 5.304583 6.708949 7.780724 33 H 1.078610 2.878302 3.592662 4.886197 5.930824 34 H 4.447240 2.699914 1.946249 2.492337 3.111710 35 H 4.921935 2.727626 2.171013 1.091024 2.153177 36 H 8.160580 5.763723 5.899256 4.963092 5.693537 37 H 8.680151 6.606032 6.854756 6.332047 7.076915 38 H 10.186172 8.412712 8.599581 8.295029 8.892770 39 H 8.793155 7.400967 7.008481 7.100758 7.242998 40 H 6.997702 5.254714 4.699630 4.644547 4.825219 41 H 4.057384 3.841944 2.736245 3.888459 3.872976 42 H 5.591482 6.171188 5.450732 6.200302 6.060289 43 H 5.063499 5.118598 4.712678 5.119026 5.326152 44 H 2.743739 1.089316 2.194869 2.812461 4.230313 45 H 3.312827 1.088467 2.178994 2.732841 4.197253 46 H 6.161062 4.278716 2.834177 2.183683 1.090862 47 H 6.878685 4.721566 3.533401 2.172813 1.091847 48 H 5.919573 4.258766 2.852794 2.182193 1.091013 16 17 18 19 20 16 C 0.000000 17 C 2.442889 0.000000 18 C 2.237178 1.370898 0.000000 19 C 7.757275 6.619233 5.710385 0.000000 20 C 3.606884 2.538609 1.473390 4.237084 0.000000 21 C 4.734658 3.033906 2.507419 3.721028 1.404542 22 C 5.992600 4.412137 3.780969 2.454410 2.428375 23 C 6.344565 5.215423 4.281409 1.428990 2.808096 24 C 5.559027 4.949642 3.772982 2.454473 2.428210 25 C 4.174057 3.768667 2.494259 3.722374 1.403641 26 C 3.891271 6.283361 5.797880 10.354334 6.810876 27 C 4.895436 7.268402 6.585813 10.571541 7.404189 28 C 6.147643 8.559564 7.934863 11.899928 8.779054 29 C 6.611202 9.035192 8.596530 12.964641 9.592256 30 C 5.909931 8.271136 8.016535 12.799048 9.150957 31 C 4.571131 6.911660 6.668561 11.565071 7.828291 32 H 6.828581 7.968789 7.143832 9.125906 7.281976 33 H 5.764329 7.674497 7.289221 11.424134 8.173263 34 H 2.447282 4.208527 3.198738 7.145240 3.813482 35 H 2.116987 4.264482 4.337258 9.823558 5.712219 36 H 3.499043 1.078061 2.213238 6.614098 2.942096 37 H 4.841505 2.748375 2.732606 4.582989 2.162722 38 H 6.877006 5.072259 4.651339 2.676780 3.408805 39 H 6.198033 5.885891 4.639751 2.677136 3.408603 40 H 3.799497 4.042101 2.696849 4.591975 2.152432 41 H 4.910562 7.162014 6.303737 9.802607 6.934579 42 H 7.673067 10.099845 9.669465 13.975979 10.658027 43 H 6.557215 8.837071 8.722503 13.698743 9.932413 44 H 3.391761 5.152678 5.045134 9.971641 6.185145 45 H 2.570250 3.949958 3.589672 8.228950 4.554960 46 H 2.786377 4.829045 4.224899 8.619884 5.123940 47 H 2.698494 4.501657 4.414611 9.462270 5.603361 48 H 3.448208 5.727718 5.427793 10.279827 6.554577 21 22 23 24 25 21 C 0.000000 22 C 1.386132 0.000000 23 C 2.414664 1.403633 0.000000 24 C 2.789381 2.426505 1.402415 0.000000 25 C 2.414796 2.790132 2.415172 1.387479 0.000000 26 C 8.082633 9.128876 9.092571 7.985523 6.771240 27 C 8.733887 9.645310 9.409010 8.190136 7.102691 28 C 10.113720 11.024447 10.761723 9.519188 8.456220 29 C 10.893815 11.903691 11.764280 10.572820 9.428561 30 C 10.389084 11.500005 11.523166 10.424374 9.189890 31 C 9.039757 10.175092 10.260905 9.215214 7.948947 32 H 8.015052 8.500529 8.309294 7.596565 7.055728 33 H 9.187048 10.166629 10.246639 9.348346 8.277494 34 H 5.138588 6.036609 5.892394 4.779638 3.587965 35 H 6.813730 8.086811 8.422818 7.565676 6.188362 36 H 2.937927 4.258504 5.282388 5.291048 4.293487 37 H 1.082846 2.130679 3.389357 3.871998 3.402000 38 H 2.145535 1.082655 2.158187 3.407641 3.872761 39 H 3.872125 3.407836 2.157000 1.082747 2.146661 40 H 3.395910 3.871807 3.394340 2.140030 1.081680 41 H 8.279377 9.076287 8.710666 7.442880 6.457092 42 H 11.967219 12.965360 12.795800 11.583051 10.461128 43 H 11.126814 12.289888 12.394055 11.338610 10.070975 44 H 7.144167 8.314911 8.647417 7.876421 6.631161 45 H 5.487242 6.599476 6.917634 6.205047 5.008523 46 H 6.482739 7.472143 7.354078 6.193834 4.962444 47 H 6.804571 7.961993 8.118831 7.149648 5.836434 48 H 7.861549 8.967317 8.972625 7.858453 6.574049 26 27 28 29 30 26 C 0.000000 27 C 1.398742 0.000000 28 C 2.409240 1.384239 0.000000 29 C 2.836249 2.432910 1.384267 0.000000 30 C 2.450109 2.787920 2.377312 1.392329 0.000000 31 C 1.396012 2.376853 2.713210 2.395133 1.384504 32 H 5.740901 5.769156 6.598387 7.343710 7.321738 33 H 3.155858 3.667431 4.083671 4.100275 3.635930 34 H 3.211124 3.612907 4.994540 5.890431 5.655378 35 H 2.793937 4.078209 5.038394 5.107287 4.150793 36 H 7.333727 8.341453 9.627832 10.073316 9.264662 37 H 8.381561 9.174431 10.543290 11.212388 10.583695 38 H 10.102349 10.664113 12.046427 12.897857 12.448809 39 H 8.209537 8.230503 9.504004 10.646958 10.639520 40 H 5.959221 6.175616 7.504124 8.522110 8.373723 41 H 2.150357 1.080301 2.142973 3.403356 3.868041 42 H 3.918204 3.407887 2.148798 1.082139 2.164314 43 H 3.415328 3.869908 3.373644 2.162683 1.082501 44 H 2.774712 4.025466 4.971280 5.046949 4.114651 45 H 3.477678 4.500875 5.728910 6.170069 5.470706 46 H 3.349675 3.693185 4.750059 5.437868 5.209719 47 H 4.021351 4.762466 5.660419 5.964617 5.390227 48 H 2.682636 3.238801 3.957345 4.239765 3.823214 31 32 33 34 35 31 C 0.000000 32 H 6.567268 0.000000 33 H 3.127208 4.165317 0.000000 34 H 4.458994 5.154151 4.998646 0.000000 35 H 2.876339 7.157864 4.792616 3.491393 0.000000 36 H 7.906630 8.749624 8.592831 5.248518 5.203511 37 H 9.209505 8.414125 9.349948 5.661038 6.825455 38 H 11.107097 9.223230 11.000340 7.054334 8.950997 39 H 9.508055 7.705924 9.632378 5.067523 8.103489 40 H 7.192888 6.730845 7.695816 2.816248 5.654229 41 H 3.365766 5.449055 4.217466 3.168073 4.555065 42 H 3.387681 8.128674 4.868587 6.940655 6.113864 43 H 2.136263 8.094651 4.148757 6.578788 4.621315 44 H 2.865591 5.152373 2.726541 3.674686 2.542322 45 H 4.141883 4.593274 3.812899 2.587775 3.004188 46 H 4.244697 7.624037 6.293714 2.713379 3.066315 47 H 4.415714 8.719566 6.839464 3.920760 2.499066 48 H 3.040981 8.034129 5.743309 3.783061 2.478527 36 37 38 39 40 36 H 0.000000 37 H 2.322558 0.000000 38 H 4.716335 2.452365 0.000000 39 H 6.302040 4.954713 4.302677 0.000000 40 H 4.766918 4.299256 4.954441 2.466892 0.000000 41 H 8.236102 8.829019 10.115824 7.383896 5.488337 42 H 11.134416 12.292819 13.965343 11.615015 9.533679 43 H 9.782292 11.240306 13.208871 11.604401 9.294199 44 H 6.035387 7.141798 9.114115 8.398401 6.198091 45 H 4.848533 5.572759 7.408319 6.780641 4.703844 46 H 5.837721 6.917362 8.494820 6.416347 4.086969 47 H 5.390401 6.991693 8.889031 7.564230 5.182657 48 H 6.720811 8.139964 9.953260 8.122365 5.742231 41 42 43 44 45 41 H 0.000000 42 H 4.286733 0.000000 43 H 4.950154 2.520461 0.000000 44 H 4.502043 6.047409 4.595911 0.000000 45 H 4.570624 7.228461 6.126476 1.766183 0.000000 46 H 3.562752 6.384839 6.031463 4.798246 4.457271 47 H 4.953826 6.873830 5.953850 4.894989 4.832142 48 H 3.626183 5.132076 4.501196 4.415751 4.750155 46 47 48 46 H 0.000000 47 H 1.770778 0.000000 48 H 1.772128 1.767128 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): 0.2255586 0.0708721 0.0649780 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 3101.8091511951 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= 0.002896 0.001963 -0.002788 Rot= 1.000000 -0.000111 0.000038 -0.000047 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3606 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2588 455. Error on total polarization charges = 0.01794 SCF Done: E(RB3LYP) = -1795.82165100 A.U. after 12 cycles NFock= 12 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 0.000131252 -0.000253610 -0.000049696 2 9 0.000014771 0.000056202 0.000021547 3 9 -0.000109571 0.000045965 0.000057825 4 8 0.000030997 0.000202560 -0.000415752 5 7 -0.000430458 -0.000305808 -0.000208752 6 7 0.000013291 0.000452468 -0.000340047 7 7 -0.000146765 -0.000263385 0.000304822 8 7 -0.000148984 -0.000340933 0.000118957 9 7 -0.000013085 -0.000040139 -0.000084585 10 6 0.000759605 0.000048495 0.000284006 11 6 -0.000224390 0.000048817 -0.000109867 12 6 0.000020874 0.000205504 0.000043041 13 6 0.000252405 -0.000222287 0.000155316 14 6 0.000066544 -0.000110179 0.000039011 15 6 -0.000045527 0.000029225 -0.000024349 16 6 -0.000179927 0.000350333 0.000035683 17 6 0.000045034 0.000090789 0.000194664 18 6 -0.000105001 0.000017322 0.000044831 19 6 -0.000044343 0.000113260 0.000116608 20 6 -0.000039103 0.000010637 -0.000005371 21 6 0.000011361 -0.000032868 0.000108200 22 6 -0.000139777 0.000067209 0.000015322 23 6 0.000086686 -0.000072974 -0.000106020 24 6 -0.000028703 0.000028989 -0.000072927 25 6 0.000128046 -0.000032063 -0.000018198 26 6 0.000143836 0.000051343 0.000041583 27 6 -0.000008544 -0.000001516 0.000035305 28 6 0.000142174 -0.000059669 -0.000147120 29 6 -0.000051558 0.000038196 0.000054136 30 6 0.000002899 0.000009245 0.000003356 31 6 0.000038099 0.000023040 -0.000084223 32 1 0.000050866 0.000016755 0.000038730 33 1 -0.000068487 -0.000085936 -0.000021356 34 1 -0.000126787 0.000000816 -0.000023050 35 1 0.000015520 -0.000110078 0.000002730 36 1 -0.000010549 0.000010801 0.000018551 37 1 0.000007882 -0.000024109 0.000031525 38 1 -0.000030902 0.000006905 0.000019132 39 1 0.000021117 -0.000010309 -0.000035638 40 1 0.000027288 -0.000025409 0.000009005 41 1 -0.000027116 -0.000000576 0.000022604 42 1 0.000010494 -0.000005916 -0.000006638 43 1 -0.000006616 -0.000001370 0.000000767 44 1 -0.000002151 -0.000022856 -0.000006531 45 1 -0.000066273 0.000055527 -0.000026380 46 1 0.000013121 0.000029021 0.000020018 47 1 0.000020873 0.000018240 -0.000005867 48 1 -0.000000423 -0.000005672 -0.000044906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759605 RMS 0.000137584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560975 RMS 0.000112598 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= -6.78D-06 DEPred=-2.07D-05 R= 3.27D-01 Trust test= 3.27D-01 RLast= 4.67D-02 DXMaxT set to 3.47D-01 ITU= 0 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00263 0.00530 0.00684 0.00800 Eigenvalues --- 0.00975 0.01086 0.01252 0.01468 0.01562 Eigenvalues --- 0.01658 0.01699 0.01761 0.01814 0.01919 Eigenvalues --- 0.02035 0.02056 0.02090 0.02117 0.02123 Eigenvalues --- 0.02143 0.02157 0.02158 0.02161 0.02188 Eigenvalues --- 0.02195 0.02200 0.02213 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02284 0.02332 0.02431 Eigenvalues --- 0.02465 0.02521 0.02834 0.04194 0.04384 Eigenvalues --- 0.04922 0.05321 0.05384 0.05437 0.05577 Eigenvalues --- 0.05923 0.06818 0.07731 0.09701 0.12826 Eigenvalues --- 0.15457 0.15834 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16212 0.17193 Eigenvalues --- 0.18251 0.19027 0.20583 0.21966 0.21991 Eigenvalues --- 0.22359 0.22760 0.22959 0.23555 0.23580 Eigenvalues --- 0.23764 0.24081 0.24563 0.24931 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25194 0.25451 Eigenvalues --- 0.26273 0.26729 0.28314 0.28773 0.29270 Eigenvalues --- 0.29474 0.32024 0.33025 0.34350 0.34584 Eigenvalues --- 0.34710 0.34748 0.34890 0.34982 0.35336 Eigenvalues --- 0.35574 0.35645 0.35667 0.35674 0.35721 Eigenvalues --- 0.35768 0.35915 0.36046 0.36186 0.36263 Eigenvalues --- 0.36482 0.37404 0.40801 0.41459 0.42162 Eigenvalues --- 0.42468 0.42744 0.43241 0.45157 0.45208 Eigenvalues --- 0.46199 0.46376 0.46425 0.46796 0.46969 Eigenvalues --- 0.47789 0.48055 0.48204 0.49220 0.50657 Eigenvalues --- 0.51117 0.51491 0.53133 0.53753 0.58661 Eigenvalues --- 0.62761 0.64242 1.30089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.58737639D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67339 0.41847 -0.04274 -0.02136 -0.03534 RFO-DIIS coefs: 0.00758 Iteration 1 RMS(Cart)= 0.00951912 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30758 -0.00002 0.00008 -0.00023 -0.00015 3.30743 R2 3.26038 -0.00000 -0.00008 0.00013 0.00004 3.26043 R3 2.58500 0.00001 -0.00007 0.00014 0.00006 2.58507 R4 2.56994 -0.00013 0.00019 -0.00038 -0.00019 2.56975 R5 2.67683 -0.00028 0.00014 -0.00052 -0.00038 2.67644 R6 1.84363 0.00000 0.00020 -0.00030 -0.00010 1.84353 R7 2.57045 0.00025 0.00003 0.00016 0.00019 2.57064 R8 2.55002 -0.00015 -0.00012 0.00004 -0.00007 2.54994 R9 2.75089 -0.00008 0.00029 -0.00057 -0.00028 2.75061 R10 2.49738 0.00006 -0.00003 0.00011 0.00008 2.49746 R11 2.57381 -0.00004 0.00008 -0.00018 -0.00010 2.57371 R12 2.50064 0.00031 0.00013 0.00002 0.00015 2.50079 R13 2.46151 0.00016 0.00008 0.00001 0.00009 2.46160 R14 2.61573 0.00013 0.00012 -0.00006 0.00005 2.61579 R15 2.18554 -0.00004 0.00008 -0.00015 -0.00007 2.18547 R16 2.03981 0.00007 -0.00001 0.00011 0.00009 2.03990 R17 2.03828 0.00003 -0.00007 0.00014 0.00008 2.03836 R18 2.95210 0.00009 0.00018 -0.00012 0.00005 2.95215 R19 2.05851 -0.00001 -0.00007 0.00011 0.00003 2.05854 R20 2.05690 -0.00003 -0.00015 0.00019 0.00004 2.05694 R21 2.97697 0.00038 0.00069 -0.00045 0.00024 2.97721 R22 2.89642 0.00006 -0.00003 0.00009 0.00006 2.89648 R23 2.91480 -0.00002 0.00000 -0.00005 -0.00004 2.91475 R24 2.85445 0.00039 0.00039 -0.00003 0.00036 2.85481 R25 2.06174 -0.00008 -0.00018 0.00021 0.00003 2.06176 R26 2.06143 -0.00000 0.00000 -0.00001 -0.00001 2.06142 R27 2.06329 -0.00003 -0.00005 0.00005 0.00000 2.06329 R28 2.06172 0.00004 0.00001 0.00004 0.00005 2.06177 R29 2.59062 -0.00009 -0.00010 0.00007 -0.00003 2.59059 R30 2.03724 0.00002 0.00001 -0.00000 0.00001 2.03725 R31 2.78430 -0.00002 0.00002 -0.00005 -0.00003 2.78427 R32 2.70040 -0.00005 -0.00016 0.00022 0.00006 2.70046 R33 2.65420 0.00008 0.00013 -0.00014 -0.00001 2.65419 R34 2.65250 0.00011 0.00019 -0.00020 -0.00001 2.65248 R35 2.61941 -0.00013 -0.00003 -0.00008 -0.00011 2.61930 R36 2.04628 -0.00000 -0.00004 0.00006 0.00002 2.04630 R37 2.65248 0.00012 0.00013 -0.00011 0.00002 2.65250 R38 2.04592 0.00002 -0.00001 0.00005 0.00004 2.04596 R39 2.65018 0.00004 0.00011 -0.00015 -0.00004 2.65014 R40 2.62196 -0.00010 -0.00006 0.00000 -0.00005 2.62190 R41 2.04610 0.00003 0.00000 0.00004 0.00004 2.04614 R42 2.04408 -0.00001 -0.00002 0.00001 -0.00000 2.04408 R43 2.64324 -0.00001 -0.00001 -0.00000 -0.00001 2.64323 R44 2.63808 0.00004 0.00001 0.00003 0.00004 2.63812 R45 2.61583 0.00007 -0.00002 0.00009 0.00008 2.61591 R46 2.04147 -0.00001 0.00002 -0.00005 -0.00003 2.04145 R47 2.61589 0.00002 0.00004 -0.00005 -0.00002 2.61587 R48 2.63112 -0.00003 -0.00008 0.00012 0.00004 2.63116 R49 2.04495 0.00001 0.00002 -0.00003 -0.00001 2.04494 R50 2.61633 -0.00003 0.00003 -0.00009 -0.00006 2.61628 R51 2.04563 0.00000 -0.00002 0.00004 0.00002 2.04565 A1 1.55878 0.00024 0.00020 0.00014 0.00034 1.55913 A2 1.87563 -0.00021 -0.00048 0.00002 -0.00046 1.87518 A3 1.90675 -0.00025 0.00005 -0.00055 -0.00049 1.90625 A4 2.11293 0.00034 -0.00005 0.00075 0.00070 2.11364 A5 2.26350 -0.00009 0.00000 -0.00021 -0.00021 2.26329 A6 1.79332 0.00050 -0.00002 0.00097 0.00095 1.79427 A7 1.79188 0.00039 -0.00006 0.00086 0.00080 1.79268 A8 1.96720 0.00012 0.00015 0.00007 0.00021 1.96741 A9 2.00444 -0.00056 0.00002 -0.00113 -0.00110 2.00333 A10 2.12496 0.00028 -0.00001 0.00056 0.00055 2.12551 A11 2.15377 0.00028 -0.00001 0.00056 0.00055 2.15431 A12 1.92839 -0.00008 0.00000 -0.00016 -0.00016 1.92823 A13 2.15065 -0.00006 -0.00012 0.00004 -0.00009 2.15056 A14 2.20409 0.00014 0.00011 0.00014 0.00025 2.20435 A15 1.98727 -0.00014 0.00006 -0.00035 -0.00029 1.98698 A16 1.89404 0.00001 0.00003 -0.00048 -0.00046 1.89359 A17 1.85189 0.00010 0.00003 0.00059 0.00062 1.85251 A18 1.92813 -0.00000 0.00009 -0.00051 -0.00042 1.92771 A19 1.90728 0.00008 -0.00002 0.00058 0.00055 1.90784 A20 1.89172 -0.00004 -0.00021 0.00025 0.00004 1.89176 A21 1.91444 0.00017 0.00020 0.00036 0.00056 1.91500 A22 1.92510 0.00002 0.00051 -0.00013 0.00038 1.92548 A23 1.86636 -0.00014 -0.00056 0.00006 -0.00049 1.86586 A24 1.89992 0.00000 0.00017 0.00015 0.00032 1.90025 A25 1.92559 -0.00018 -0.00041 -0.00021 -0.00062 1.92497 A26 1.93241 0.00013 0.00008 -0.00023 -0.00015 1.93225 A27 1.96031 -0.00023 0.00000 -0.00019 -0.00019 1.96012 A28 1.93421 0.00046 0.00112 0.00026 0.00138 1.93559 A29 1.87854 -0.00006 -0.00016 -0.00041 -0.00057 1.87797 A30 1.91297 -0.00008 0.00027 -0.00024 0.00003 1.91300 A31 1.89329 0.00008 -0.00050 0.00014 -0.00036 1.89294 A32 1.88213 -0.00018 -0.00082 0.00046 -0.00036 1.88177 A33 1.93521 -0.00006 0.00014 -0.00042 -0.00028 1.93493 A34 1.91918 0.00000 -0.00017 0.00030 0.00014 1.91932 A35 1.93298 0.00004 -0.00000 0.00010 0.00010 1.93308 A36 1.89266 0.00002 0.00001 0.00003 0.00004 1.89270 A37 1.89584 0.00001 0.00010 -0.00018 -0.00007 1.89577 A38 1.88676 -0.00001 -0.00009 0.00018 0.00009 1.88685 A39 1.97974 -0.00028 -0.00028 -0.00006 -0.00035 1.97939 A40 2.13497 -0.00011 -0.00035 0.00040 0.00005 2.13502 A41 2.16829 0.00039 0.00060 -0.00037 0.00023 2.16852 A42 1.93122 -0.00014 -0.00008 -0.00017 -0.00026 1.93097 A43 2.10173 0.00006 0.00006 0.00001 0.00007 2.10180 A44 2.25003 0.00007 0.00002 0.00013 0.00015 2.25018 A45 1.98775 0.00005 0.00001 0.00006 0.00007 1.98782 A46 2.09013 -0.00002 0.00008 -0.00013 -0.00005 2.09008 A47 2.20519 -0.00004 -0.00009 0.00008 -0.00001 2.20518 A48 2.11519 -0.00003 -0.00011 0.00011 -0.00000 2.11519 A49 2.09779 -0.00001 -0.00001 0.00002 0.00002 2.09780 A50 2.07020 0.00004 0.00012 -0.00013 -0.00002 2.07019 A51 2.11109 -0.00002 -0.00006 0.00007 0.00001 2.11110 A52 2.09864 0.00005 0.00009 -0.00002 0.00007 2.09871 A53 2.07333 -0.00003 -0.00003 -0.00005 -0.00008 2.07325 A54 2.09245 -0.00003 -0.00014 0.00019 0.00005 2.09250 A55 2.09790 -0.00002 -0.00011 0.00013 0.00002 2.09792 A56 2.09280 0.00004 0.00026 -0.00032 -0.00007 2.09273 A57 2.09617 -0.00006 -0.00013 0.00011 -0.00002 2.09615 A58 2.09775 -0.00000 -0.00016 0.00027 0.00011 2.09786 A59 2.08927 0.00006 0.00029 -0.00038 -0.00009 2.08917 A60 2.09302 -0.00003 -0.00021 0.00029 0.00008 2.09310 A61 2.09253 0.00004 0.00025 -0.00032 -0.00007 2.09245 A62 2.09764 -0.00001 -0.00004 0.00003 -0.00001 2.09763 A63 2.11029 -0.00002 0.00001 -0.00004 -0.00003 2.11026 A64 2.08470 0.00005 0.00014 -0.00010 0.00004 2.08474 A65 2.08817 -0.00003 -0.00015 0.00014 -0.00001 2.08816 A66 2.10004 0.00000 -0.00015 0.00023 0.00008 2.10013 A67 2.14934 0.00003 0.00022 -0.00032 -0.00011 2.14924 A68 2.03375 -0.00003 -0.00008 0.00009 0.00002 2.03377 A69 2.09310 0.00000 0.00006 -0.00010 -0.00004 2.09306 A70 2.09037 -0.00004 0.00004 -0.00016 -0.00013 2.09024 A71 2.09972 0.00003 -0.00009 0.00026 0.00017 2.09989 A72 2.06525 0.00003 -0.00005 0.00012 0.00007 2.06532 A73 2.07133 -0.00000 0.00007 -0.00013 -0.00007 2.07126 A74 2.14660 -0.00002 -0.00001 0.00001 -0.00000 2.14660 A75 2.05572 0.00002 -0.00001 0.00005 0.00004 2.05576 A76 2.10683 -0.00002 0.00010 -0.00020 -0.00011 2.10672 A77 2.12064 0.00000 -0.00008 0.00015 0.00007 2.12071 A78 2.08054 -0.00001 0.00001 -0.00005 -0.00004 2.08050 A79 2.11738 0.00001 -0.00011 0.00020 0.00010 2.11748 A80 2.08526 0.00000 0.00010 -0.00016 -0.00006 2.08521 A81 2.08277 -0.00001 0.00005 -0.00011 -0.00006 2.08271 A82 2.04376 -0.00002 -0.00009 0.00012 0.00003 2.04379 A83 2.15666 0.00004 0.00004 -0.00001 0.00003 2.15669 A84 3.13920 0.00015 0.00125 0.00172 0.00297 3.14217 A85 3.14157 0.00009 0.00007 0.00286 0.00293 3.14450 D1 -0.00332 0.00013 0.00051 0.00357 0.00409 0.00077 D2 3.11851 0.00004 -0.00126 0.00191 0.00065 3.11916 D3 0.00920 -0.00010 -0.00017 -0.00332 -0.00349 0.00570 D4 -3.11294 -0.00004 -0.00007 -0.00151 -0.00158 -3.11452 D5 1.29781 0.00015 0.00113 -0.00015 0.00097 1.29878 D6 -0.79473 0.00002 0.00047 -0.00049 -0.00002 -0.79475 D7 -2.89716 -0.00006 0.00043 -0.00017 0.00025 -2.89690 D8 -0.00263 -0.00003 -0.00008 -0.00071 -0.00079 -0.00342 D9 3.14135 -0.00002 -0.00033 0.00027 -0.00007 3.14129 D10 0.00249 0.00001 -0.00009 0.00041 0.00032 0.00281 D11 -3.12868 -0.00001 0.00047 -0.00083 -0.00036 -3.12904 D12 3.14142 -0.00001 0.00020 -0.00068 -0.00048 3.14094 D13 0.01025 -0.00002 0.00076 -0.00192 -0.00116 0.00909 D14 -1.63682 -0.00007 -0.00040 -0.00003 -0.00043 -1.63725 D15 2.49136 0.00002 -0.00059 0.00124 0.00065 2.49201 D16 0.46163 0.00002 -0.00037 0.00088 0.00051 0.46214 D17 1.50771 -0.00005 -0.00072 0.00117 0.00046 1.50817 D18 -0.64730 0.00004 -0.00090 0.00244 0.00154 -0.64576 D19 -2.67703 0.00003 -0.00068 0.00208 0.00139 -2.67563 D20 0.00201 0.00005 0.00022 0.00080 0.00102 0.00304 D21 3.13756 -0.00001 -0.00006 -0.00001 -0.00007 3.13749 D22 -0.00059 -0.00005 -0.00027 -0.00057 -0.00084 -0.00143 D23 -3.13602 0.00001 0.00001 0.00026 0.00027 -3.13575 D24 -0.00117 0.00002 0.00020 0.00008 0.00028 -0.00089 D25 3.12961 0.00004 -0.00038 0.00136 0.00098 3.13059 D26 -0.00354 -0.00011 -0.00071 -0.00280 -0.00351 -0.00705 D27 -3.12493 -0.00002 0.00112 -0.00111 0.00001 -3.12492 D28 0.01099 0.00003 0.00058 0.00016 0.00074 0.01173 D29 3.13732 0.00003 0.00032 0.00091 0.00122 3.13854 D30 0.93451 -0.00001 0.00040 0.00547 0.00587 0.94038 D31 3.04235 0.00012 0.00125 0.00563 0.00688 3.04923 D32 -1.11707 0.00017 0.00120 0.00531 0.00651 -1.11056 D33 3.07089 -0.00010 0.00055 0.00420 0.00475 3.07564 D34 -1.10445 0.00003 0.00140 0.00436 0.00576 -1.09869 D35 1.01931 0.00008 0.00135 0.00403 0.00538 1.02469 D36 -1.13248 -0.00010 0.00033 0.00456 0.00489 -1.12759 D37 0.97536 0.00003 0.00118 0.00471 0.00590 0.98126 D38 3.09912 0.00008 0.00114 0.00439 0.00553 3.10465 D39 -1.09033 0.00010 0.00282 0.00077 0.00359 -1.08674 D40 1.05584 0.00017 0.00400 0.00051 0.00452 1.06036 D41 3.11001 0.00018 0.00354 0.00097 0.00451 3.11453 D42 3.09157 -0.00012 0.00216 0.00031 0.00247 3.09404 D43 -1.04543 -0.00006 0.00334 0.00006 0.00339 -1.04204 D44 1.00873 -0.00005 0.00288 0.00051 0.00339 1.01213 D45 0.97197 0.00002 0.00250 0.00062 0.00312 0.97509 D46 3.11815 0.00009 0.00368 0.00037 0.00405 3.12220 D47 -1.11087 0.00010 0.00322 0.00083 0.00405 -1.10682 D48 -0.01873 0.00005 0.00497 -0.00138 0.00359 -0.01514 D49 3.13387 0.00007 0.00530 -0.00151 0.00379 3.13766 D50 2.06229 0.00007 0.00465 -0.00103 0.00363 2.06592 D51 -1.06829 0.00009 0.00499 -0.00117 0.00382 -1.06447 D52 -2.11649 0.00003 0.00465 -0.00113 0.00353 -2.11296 D53 1.03612 0.00005 0.00498 -0.00127 0.00372 1.03983 D54 1.03046 0.00018 0.00145 -0.00093 0.00051 1.03098 D55 3.12342 0.00017 0.00145 -0.00097 0.00047 3.12389 D56 -1.07557 0.00018 0.00122 -0.00049 0.00073 -1.07484 D57 -1.12762 -0.00019 -0.00019 -0.00096 -0.00116 -1.12878 D58 0.96534 -0.00020 -0.00020 -0.00100 -0.00120 0.96414 D59 3.04954 -0.00019 -0.00042 -0.00052 -0.00094 3.04859 D60 3.10466 0.00002 0.00092 -0.00146 -0.00054 3.10412 D61 -1.08557 0.00001 0.00092 -0.00150 -0.00058 -1.08615 D62 0.99863 0.00002 0.00070 -0.00102 -0.00033 0.99830 D63 2.33416 0.00006 0.00158 -0.00400 -0.00241 2.33175 D64 -0.82937 -0.00005 -0.00040 -0.00584 -0.00624 -0.83561 D65 -1.77569 0.00002 0.00256 -0.00423 -0.00167 -1.77736 D66 1.34396 -0.00008 0.00057 -0.00607 -0.00549 1.33847 D67 0.28218 -0.00002 0.00164 -0.00392 -0.00228 0.27990 D68 -2.88135 -0.00013 -0.00034 -0.00576 -0.00611 -2.88746 D69 -0.01325 0.00006 -0.00018 0.00254 0.00236 -0.01088 D70 -3.13839 0.00006 0.00011 0.00174 0.00185 -3.13654 D71 3.10678 -0.00001 -0.00029 0.00053 0.00024 3.10702 D72 -0.01835 -0.00001 -0.00000 -0.00027 -0.00028 -0.01863 D73 2.86340 0.00003 -0.00074 0.00275 0.00202 2.86541 D74 -0.28115 0.00003 -0.00078 0.00279 0.00201 -0.27914 D75 -0.29552 0.00003 -0.00104 0.00360 0.00256 -0.29296 D76 2.84312 0.00003 -0.00108 0.00363 0.00255 2.84567 D77 3.12794 -0.00000 -0.00003 0.00006 0.00003 3.12798 D78 -0.03068 0.00001 0.00014 -0.00007 0.00007 -0.03060 D79 -0.01074 0.00000 0.00002 0.00003 0.00004 -0.01070 D80 3.11382 0.00001 0.00019 -0.00010 0.00008 3.11390 D81 -3.12986 -0.00000 -0.00001 -0.00005 -0.00006 -3.12992 D82 0.00415 -0.00000 -0.00010 0.00005 -0.00005 0.00410 D83 0.00886 -0.00000 -0.00005 -0.00002 -0.00007 0.00878 D84 -3.14032 -0.00001 -0.00015 0.00008 -0.00006 -3.14038 D85 0.00556 0.00000 0.00005 -0.00002 0.00003 0.00559 D86 3.13799 0.00000 0.00009 -0.00006 0.00003 3.13802 D87 -3.11925 -0.00000 -0.00012 0.00011 -0.00001 -3.11926 D88 0.01318 -0.00000 -0.00008 0.00007 -0.00001 0.01317 D89 3.14046 -0.00000 -0.00004 0.00002 -0.00001 3.14044 D90 0.00170 -0.00001 -0.00007 -0.00000 -0.00008 0.00162 D91 0.00800 -0.00000 -0.00007 0.00006 -0.00001 0.00799 D92 -3.13076 -0.00001 -0.00011 0.00004 -0.00008 -3.13084 D93 3.14087 -0.00000 -0.00000 -0.00001 -0.00001 3.14086 D94 0.00153 0.00000 0.00011 -0.00015 -0.00003 0.00150 D95 -0.00355 0.00000 0.00004 0.00001 0.00005 -0.00350 D96 3.14029 0.00001 0.00015 -0.00012 0.00003 3.14032 D97 -0.00181 0.00000 0.00003 -0.00000 0.00003 -0.00179 D98 -3.13581 0.00000 0.00012 -0.00010 0.00002 -3.13580 D99 3.13752 -0.00000 -0.00008 0.00013 0.00005 3.13757 D100 0.00352 0.00000 0.00001 0.00003 0.00004 0.00356 D101 -3.13250 0.00000 0.00013 -0.00014 -0.00000 -3.13250 D102 0.00965 0.00001 0.00052 -0.00058 -0.00006 0.00959 D103 -0.00121 -0.00002 -0.00017 -0.00001 -0.00018 -0.00140 D104 3.14094 -0.00000 0.00021 -0.00045 -0.00024 3.14070 D105 -0.00832 0.00003 0.00065 -0.00069 -0.00005 -0.00837 D106 3.13348 -0.00001 -0.00024 0.00016 -0.00009 3.13339 D107 -3.13929 0.00005 0.00097 -0.00083 0.00014 -3.13915 D108 0.00251 0.00001 0.00008 0.00002 0.00010 0.00261 D109 3.14129 0.00001 0.00006 0.00000 0.00007 3.14136 D110 -0.00056 0.00001 0.00009 0.00013 0.00022 -0.00034 D111 -0.00086 -0.00001 -0.00032 0.00044 0.00012 -0.00074 D112 3.14047 0.00000 -0.00029 0.00057 0.00028 3.14075 D113 -3.14071 0.00000 0.00012 -0.00012 0.00000 -3.14071 D114 0.00027 0.00000 -0.00004 0.00013 0.00010 0.00037 D115 0.00115 -0.00000 0.00009 -0.00025 -0.00016 0.00099 D116 -3.14106 -0.00001 -0.00007 0.00000 -0.00006 -3.14112 D117 0.00009 -0.00001 -0.00019 0.00025 0.00006 0.00016 D118 -3.14097 -0.00001 -0.00035 0.00046 0.00011 -3.14086 D119 -3.14088 -0.00000 -0.00003 -0.00000 -0.00004 -3.14092 D120 0.00124 -0.00001 -0.00019 0.00020 0.00001 0.00125 D121 3.13982 -0.00003 -0.00076 0.00069 -0.00008 3.13974 D122 -0.00198 0.00000 0.00011 -0.00015 -0.00004 -0.00202 D123 -0.00230 -0.00003 -0.00060 0.00048 -0.00012 -0.00242 D124 3.13909 0.00001 0.00027 -0.00035 -0.00008 3.13901 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.049695 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-7.918426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943664 8.038321 6.741250 2 9 0 -2.002748 10.803133 2.732221 3 9 0 2.417957 9.306286 -0.063631 4 8 0 1.112672 8.453644 4.478151 5 7 0 1.104494 11.284515 5.072141 6 7 0 2.096238 11.100970 5.984959 7 7 0 2.642879 12.762996 4.553396 8 7 0 -0.479524 7.369636 6.511885 9 7 0 3.730583 4.063380 11.969158 10 6 0 2.991730 12.005999 5.630505 11 6 0 1.452989 12.281217 4.231936 12 6 0 -0.103024 10.472254 5.100224 13 6 0 -0.041083 9.216384 4.173158 14 6 0 -1.341135 8.354532 4.394921 15 6 0 -1.393737 7.124573 3.465677 16 6 0 -1.452770 7.907960 5.833784 17 6 0 -2.157806 7.316732 8.097179 18 6 0 -0.849652 7.031995 7.802255 19 6 0 2.960583 4.568653 11.269664 20 6 0 0.133123 6.407675 8.705141 21 6 0 -0.085791 6.351141 10.091359 22 6 0 0.834531 5.748418 10.934533 23 6 0 2.008045 5.189894 10.404313 24 6 0 2.242382 5.247486 9.022836 25 6 0 1.313321 5.851229 8.187756 26 6 0 0.082143 9.643942 2.706413 27 6 0 1.204927 9.279059 1.956293 28 6 0 1.312636 9.678880 0.635397 29 6 0 0.347753 10.438735 -0.003189 30 6 0 -0.775783 10.810825 0.730194 31 6 0 -0.882478 10.411848 2.051633 32 1 0 3.920069 12.128082 6.167664 33 1 0 0.822750 12.621787 3.425525 34 1 0 0.944112 7.992947 5.321391 35 1 0 -2.199997 8.990472 4.175149 36 1 0 -2.702781 7.130303 9.008485 37 1 0 -0.974929 6.794767 10.521717 38 1 0 0.655001 5.714658 12.001685 39 1 0 3.147173 4.818660 8.610705 40 1 0 1.496162 5.888314 7.122286 41 1 0 1.984248 8.685447 2.411601 42 1 0 0.469710 10.730527 -1.038078 43 1 0 -1.565596 11.404202 0.287555 44 1 0 -0.949786 11.102536 4.831174 45 1 0 -0.228056 10.151573 6.132858 46 1 0 -0.529452 6.478773 3.626683 47 1 0 -2.298583 6.546360 3.663301 48 1 0 -1.409195 7.431288 2.418749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960022 0.000000 3 F 8.755634 5.440586 0.000000 4 O 4.663472 4.274835 4.801932 0.000000 5 N 5.450806 3.919427 5.658156 2.892529 0.000000 6 N 5.945789 5.241250 6.317424 3.200970 1.360325 7 N 7.636669 5.360932 5.772034 4.573588 2.195821 8 N 2.563540 5.328694 7.442004 2.801114 4.461867 9 N 9.363587 12.791261 13.190870 9.068796 10.325211 10 C 7.225312 5.898453 6.327784 4.180671 2.096180 11 C 6.605254 4.046727 5.313499 3.850552 1.349373 12 C 4.084879 3.053829 5.863465 2.437145 1.455560 13 C 4.050667 2.905547 4.899524 1.416313 2.529364 14 C 2.858906 3.032813 5.908917 2.457218 3.876149 15 C 3.737190 3.800087 5.634261 3.012245 5.111458 16 C 1.750216 4.278340 7.191477 2.952457 4.303582 17 C 1.725343 6.400142 9.565289 5.008589 5.961272 18 C 2.554077 6.423112 8.815999 4.113572 5.418131 19 C 8.210071 11.678670 12.295657 8.039439 9.325083 20 C 3.997811 7.717368 9.513872 4.797181 6.158394 21 C 4.715639 8.812031 10.868554 6.112687 7.137753 22 C 6.091144 10.043815 11.667273 7.005746 8.067769 23 C 6.786089 10.317748 11.255690 6.824453 8.148182 24 C 6.315812 9.405221 9.953319 5.675373 7.304006 25 C 4.999768 8.079637 9.013491 4.535856 6.266679 26 C 5.292772 2.385616 3.639118 2.370201 3.055053 27 C 6.453375 3.635113 2.356327 2.655106 3.706811 28 C 7.621612 4.080734 1.359853 4.038310 4.722932 29 C 7.879268 3.624929 2.360475 4.960655 5.200671 30 C 6.965578 2.348109 3.618532 4.813496 4.755241 31 C 5.645761 1.367958 4.073019 3.701780 3.719284 32 H 8.010367 6.974061 7.003421 4.923152 3.136757 33 H 6.796180 3.430978 5.070646 4.308769 2.139864 34 H 4.139186 4.825446 5.735463 0.975555 3.304886 35 H 2.836284 2.325229 6.276344 3.369536 4.121515 36 H 2.454155 7.305560 10.642375 6.069006 6.873691 37 H 4.440077 8.820412 11.396008 6.605653 7.360688 38 H 6.783951 10.903173 12.711399 8.019668 8.901907 39 H 7.138584 9.843383 9.793602 5.867735 7.648612 40 H 4.947704 7.461266 8.010596 3.703976 5.785801 41 H 6.591581 4.525874 2.588497 2.254774 3.821988 42 H 8.911624 4.509266 2.602629 6.002198 6.168033 43 H 7.407996 2.555148 4.515892 5.782733 5.480508 44 H 4.124724 2.367272 6.207038 3.375646 2.076354 45 H 3.494353 3.890810 6.790609 2.723705 2.045573 46 H 4.238058 4.655186 5.504586 2.705861 5.277715 47 H 3.480782 4.367441 6.614603 3.992289 6.001323 48 H 4.626780 3.438009 4.932030 3.412647 5.310977 6 7 8 9 10 6 N 0.000000 7 N 2.260646 0.000000 8 N 4.564543 6.532489 0.000000 9 N 9.381332 11.483028 7.644485 0.000000 10 C 1.321599 1.361948 5.858524 10.188701 0.000000 11 C 2.209036 1.323361 5.749470 11.514550 2.097490 12 C 2.452507 3.617526 3.429400 10.146550 3.494435 13 C 3.376749 4.463932 3.012035 10.077526 4.370786 14 C 4.678320 5.944075 2.488761 10.074987 5.799448 15 C 5.859901 7.019203 3.189863 10.389358 6.909930 16 C 4.776360 6.479591 1.302621 8.904536 6.048870 17 C 6.072793 8.078785 2.309240 7.762064 7.388602 18 C 5.342040 7.456355 1.384215 6.866900 6.649319 19 C 8.446677 10.599832 6.505098 1.156500 9.333553 20 C 5.768901 7.995371 2.472058 5.393630 6.997589 21 C 6.647153 8.900930 3.742324 4.829564 7.832483 22 C 7.398648 9.653669 4.890286 3.506696 8.481954 23 C 7.381008 9.591043 5.107863 2.585519 8.379509 24 C 6.596463 8.753238 4.268157 3.506802 7.599140 25 C 5.746742 7.921414 2.885896 4.831000 6.872975 26 C 4.114411 4.438154 4.468731 11.412810 4.753454 27 C 4.510427 4.577168 5.218878 11.568911 4.912098 28 C 5.590545 5.160623 6.563351 12.877673 5.760724 29 C 6.273251 5.606449 7.249135 13.979477 6.417589 30 C 5.995435 5.487722 6.734798 13.861806 6.295684 31 C 4.981836 4.920859 5.413989 12.646766 5.509912 32 H 2.101119 2.154111 6.489816 9.936430 1.079471 33 H 3.238111 2.145904 6.229497 12.437664 3.153666 34 H 3.380462 5.121424 1.957686 8.209673 4.515848 35 H 5.117348 6.150484 3.323775 10.963330 6.177823 36 H 6.923762 8.952716 3.351591 7.717498 8.222568 37 H 6.968330 9.183090 4.081011 5.630045 8.174062 38 H 8.203079 10.445464 5.844998 3.490986 9.253822 39 H 6.889588 8.934682 4.905655 3.491422 7.782262 40 H 5.368928 7.428015 2.543666 5.640495 6.472110 41 H 4.314648 4.652686 4.961236 10.759186 4.733121 42 H 7.218440 6.333891 8.318569 14.975725 7.242749 43 H 6.779483 6.144508 7.496637 14.778262 7.048297 44 H 3.257220 3.967559 4.120738 11.063742 4.121981 45 H 2.515068 4.190047 2.818878 9.316614 3.749437 46 H 5.815532 7.100277 3.020020 9.673619 6.853047 47 H 6.741589 7.991049 3.478677 10.559512 7.852704 48 H 6.202619 7.028736 4.197839 11.356515 7.114176 11 12 13 14 15 11 C 0.000000 12 C 2.539182 0.000000 13 C 3.410119 1.562210 0.000000 14 C 4.822090 2.552473 1.575469 0.000000 15 C 5.939864 3.942671 2.589570 1.542421 0.000000 16 C 5.489510 2.989236 2.542147 1.510700 2.495017 17 C 7.254244 4.812608 4.846353 3.930737 4.698036 18 C 6.753048 4.437771 4.312272 3.687897 4.371557 19 C 10.549222 9.071945 8.998433 8.949846 9.294894 20 C 7.500006 5.438014 5.334610 4.953956 5.504292 21 C 8.477410 6.472659 6.575464 6.167566 6.797690 22 C 9.380018 7.565236 7.649162 7.368302 7.914720 23 C 9.417706 7.777744 7.696677 7.572630 7.966164 24 C 8.546884 6.941615 6.669763 6.626683 6.901220 25 C 7.550679 5.735221 5.410700 5.262913 5.589955 26 C 3.340907 2.539826 1.532753 2.557217 3.016940 27 C 3.775320 3.608150 2.543807 3.644734 3.697716 28 C 4.441503 4.750602 3.816047 4.788573 4.675407 29 C 4.748955 5.123392 4.368891 5.151662 5.103870 30 C 4.403598 4.434455 3.864716 4.447834 4.631759 31 C 3.701712 3.147237 2.576421 3.151811 3.614842 32 H 3.139582 4.479562 5.305353 6.712866 7.782826 33 H 1.078651 2.877875 3.591927 4.881761 5.927377 34 H 4.453664 2.700439 1.945725 2.492277 3.108583 35 H 4.916964 2.729238 2.170703 1.091038 2.152902 36 H 8.161970 5.762107 5.900573 4.963646 5.695292 37 H 8.692368 6.608837 6.858608 6.332819 7.076149 38 H 10.204189 8.416620 8.604212 8.295562 8.890930 39 H 8.816668 7.406105 7.014041 7.100714 7.239366 40 H 7.016067 5.259148 4.704947 4.644460 4.821892 41 H 4.065147 3.844226 2.736227 3.886031 3.867581 42 H 5.580728 6.170371 5.450736 6.200161 6.062933 43 H 5.043724 5.115606 4.712600 5.120677 5.333406 44 H 2.742572 1.089334 2.194606 2.809804 4.229169 45 H 3.312824 1.088487 2.179441 2.736554 4.199452 46 H 6.161554 4.277973 2.834016 2.183458 1.090857 47 H 6.876498 4.722062 3.533452 2.172892 1.091848 48 H 5.916211 4.259562 2.852411 2.182262 1.091041 16 17 18 19 20 16 C 0.000000 17 C 2.443274 0.000000 18 C 2.237397 1.370883 0.000000 19 C 7.757413 6.619253 5.710418 0.000000 20 C 3.607021 2.538574 1.473372 4.237135 0.000000 21 C 4.734899 3.033540 2.507398 3.721029 1.404536 22 C 5.992746 4.411832 3.780900 2.454436 2.428329 23 C 6.344672 5.215421 4.281410 1.429021 2.808115 24 C 5.558986 4.949775 3.772926 2.454560 2.428156 25 C 4.174037 3.768903 2.494248 3.722450 1.403633 26 C 3.892305 6.284397 5.801562 10.362106 6.816213 27 C 4.896754 7.271120 6.591348 10.583436 7.412189 28 C 6.148728 8.561654 7.940111 11.912926 8.787082 29 C 6.611880 9.035524 8.600269 12.975437 9.598464 30 C 5.910293 8.269894 8.018670 12.806466 9.154977 31 C 4.571581 6.910487 6.670393 11.570831 7.831603 32 H 6.840197 7.988284 7.168838 9.170386 7.314560 33 H 5.761759 7.671485 7.293728 11.443505 8.183221 34 H 2.452511 4.217128 3.208693 7.153594 3.823683 35 H 2.116897 4.264447 4.337622 9.824267 5.712715 36 H 3.499429 1.078068 2.213310 6.614278 2.942204 37 H 4.841926 2.747732 2.732663 4.582932 2.162770 38 H 6.877229 5.071853 4.651298 2.676732 3.408788 39 H 6.197947 5.886160 4.639726 2.677197 3.408575 40 H 3.799396 4.042558 2.696889 4.592034 2.152449 41 H 4.912119 7.166296 6.310630 9.816644 6.944317 42 H 7.673676 10.100038 9.673229 13.987625 10.664458 43 H 6.557217 8.834498 8.723502 13.704661 9.935123 44 H 3.385784 5.143774 5.040501 9.971798 6.182396 45 H 2.573551 3.952065 3.592357 8.229409 4.556737 46 H 2.786823 4.831050 4.224214 8.616499 5.121991 47 H 2.698212 4.502507 4.412050 9.456581 5.599337 48 H 3.448417 5.728709 5.427215 10.277565 6.553262 21 22 23 24 25 21 C 0.000000 22 C 1.386076 0.000000 23 C 2.414660 1.403644 0.000000 24 C 2.789298 2.426430 1.402394 0.000000 25 C 2.414774 2.790089 2.415188 1.387451 0.000000 26 C 8.087532 9.134722 9.099742 7.993288 6.778317 27 C 8.741736 9.654605 9.419942 8.201580 7.112868 28 C 10.121496 11.034008 10.773408 9.531570 8.466938 29 C 10.899371 11.910910 11.773827 10.583374 9.437643 30 C 10.392126 11.504330 11.529664 10.432065 9.196585 31 C 9.042193 10.178487 10.266021 9.221337 7.954419 32 H 8.050798 8.540708 8.351256 7.636048 7.090471 33 H 9.196728 10.179810 10.263598 9.366193 8.292162 34 H 5.148672 6.046262 5.901285 4.787876 3.597127 35 H 6.814506 8.087555 8.423450 7.566026 6.188640 36 H 2.937405 4.258150 5.282557 5.291488 4.294031 37 H 1.082858 2.130589 3.389327 3.871927 3.402019 38 H 2.145513 1.082675 2.158172 3.407576 3.872738 39 H 3.872066 3.407777 2.156956 1.082770 2.146648 40 H 3.395906 3.871763 3.394336 2.139999 1.081680 41 H 8.289314 9.087813 8.723698 7.456181 6.468917 42 H 11.972969 12.972969 12.805991 11.594313 10.470685 43 H 11.128245 12.292544 12.399086 11.345086 10.076549 44 H 7.140854 8.312722 8.646848 7.876647 6.630574 45 H 5.489376 6.600980 6.918361 6.205248 5.009132 46 H 6.481139 7.469841 7.350943 6.190121 4.959134 47 H 6.801066 7.957633 8.113464 7.143672 5.830931 48 H 7.860475 8.965764 8.970541 7.856015 6.571919 26 27 28 29 30 26 C 0.000000 27 C 1.398736 0.000000 28 C 2.409241 1.384278 0.000000 29 C 2.836228 2.432934 1.384258 0.000000 30 C 2.450121 2.787981 2.377347 1.392349 0.000000 31 C 1.396034 2.376881 2.713207 2.395096 1.384474 32 H 5.734186 5.764076 6.588117 7.327672 7.304264 33 H 3.151695 3.671313 4.084790 4.092362 3.619351 34 H 3.210433 3.611923 4.993668 5.889709 5.654871 35 H 2.791482 4.074323 5.034118 5.103626 4.148468 36 H 7.334187 8.343904 9.629508 10.072822 9.262271 37 H 8.385355 9.180957 10.549427 11.216133 10.585004 38 H 10.107894 10.673203 12.055707 12.904585 12.452493 39 H 8.218176 8.243098 9.518025 10.659323 10.648853 40 H 5.966919 6.186231 7.515438 8.532149 8.381628 41 H 2.150263 1.080288 2.143100 3.403432 3.868092 42 H 3.918174 3.407868 2.148721 1.082133 2.164368 43 H 3.415323 3.869976 3.373714 2.162767 1.082511 44 H 2.776146 4.028995 4.974927 5.049288 4.115022 45 H 3.477706 4.500935 5.728809 6.169692 5.470229 46 H 3.352497 3.693220 4.752028 5.443047 5.216992 47 H 4.022251 4.759843 5.658780 5.966307 5.395155 48 H 2.683781 3.234464 3.954793 4.242333 3.830627 31 32 33 34 35 31 C 0.000000 32 H 6.553750 0.000000 33 H 3.111143 4.166109 0.000000 34 H 4.458568 5.164478 5.003518 0.000000 35 H 2.874976 7.160302 4.783867 3.492041 0.000000 36 H 7.904418 8.769846 8.588085 5.257247 5.203283 37 H 9.210545 8.447664 9.356375 5.671133 6.826481 38 H 11.109949 9.264366 11.013042 7.064030 8.951907 39 H 9.515422 7.745545 9.652866 5.074364 8.103728 40 H 7.199431 6.761755 7.710978 2.824441 5.654255 41 H 3.365733 5.450427 4.227517 3.166751 4.550939 42 H 3.387667 8.110540 4.860582 6.939903 6.110063 43 H 2.136209 8.074169 4.127174 6.578358 4.619734 44 H 2.864861 5.153003 2.725043 3.673786 2.540514 45 H 4.141547 4.595078 3.812585 2.586913 3.011534 46 H 4.251410 7.626894 6.293293 2.708532 3.065969 47 H 4.420953 8.723479 6.834477 3.918794 2.499078 48 H 3.048925 8.032141 5.739029 3.778736 2.478177 36 37 38 39 40 36 H 0.000000 37 H 2.321191 0.000000 38 H 4.715719 2.452267 0.000000 39 H 6.302689 4.954665 4.302614 0.000000 40 H 4.767746 4.299312 4.954417 2.466858 0.000000 41 H 8.240485 8.837725 10.127300 7.398197 5.500248 42 H 11.133721 12.296588 13.972427 11.628327 9.544222 43 H 9.778242 11.239834 13.210708 11.612682 9.301233 44 H 6.025077 7.137211 9.111575 8.399823 6.198384 45 H 4.849903 5.575665 7.410069 6.780255 4.703963 46 H 5.840517 6.916632 8.492789 6.412021 4.083013 47 H 5.392157 6.989395 8.885046 7.557646 5.176649 48 H 6.722244 8.139523 9.951904 8.119522 5.739785 41 42 43 44 45 41 H 0.000000 42 H 4.286778 0.000000 43 H 4.950211 2.520637 0.000000 44 H 4.506130 6.049916 4.595074 0.000000 45 H 4.570729 7.228029 6.125820 1.766241 0.000000 46 H 3.558725 6.390285 6.040134 4.796526 4.456591 47 H 4.948241 6.875585 5.960835 4.893048 4.835634 48 H 3.617792 5.134678 4.511152 4.416889 4.752857 46 47 48 46 H 0.000000 47 H 1.770800 0.000000 48 H 1.772100 1.767206 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): 0.2258912 0.0707074 0.0648915 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 3101.2172260595 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.007793 0.001450 -0.001447 Rot= 1.000000 -0.000030 -0.000060 0.000186 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2463 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3156 1531. Error on total polarization charges = 0.01794 SCF Done: E(RB3LYP) = -1795.82165827 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 0.000083778 0.000098102 0.000085284 2 9 -0.000005574 0.000030136 -0.000012850 3 9 -0.000062151 0.000023979 0.000040169 4 8 -0.000050884 -0.000036449 0.000067641 5 7 -0.000035394 -0.000097503 -0.000001926 6 7 0.000021786 0.000072183 -0.000124322 7 7 -0.000045837 -0.000088984 0.000036725 8 7 0.000108252 0.000004932 -0.000019949 9 7 0.000026961 0.000040773 0.000078390 10 6 0.000166094 0.000052014 0.000116847 11 6 -0.000029093 0.000100620 -0.000050722 12 6 -0.000008303 0.000131338 0.000041903 13 6 0.000078661 -0.000075078 0.000081440 14 6 -0.000070366 -0.000071036 -0.000006055 15 6 0.000021938 0.000017806 -0.000029925 16 6 -0.000097475 -0.000049511 -0.000015255 17 6 -0.000044585 -0.000089353 0.000024435 18 6 -0.000039350 0.000092121 -0.000025062 19 6 -0.000067867 -0.000070028 -0.000184466 20 6 -0.000040645 0.000033546 -0.000005019 21 6 -0.000021904 -0.000020482 0.000107717 22 6 -0.000105551 0.000064042 0.000046552 23 6 0.000037424 0.000030830 0.000036201 24 6 0.000048794 -0.000005674 -0.000068973 25 6 0.000115225 -0.000040993 -0.000022941 26 6 0.000061509 0.000032576 -0.000009577 27 6 -0.000035314 0.000004785 0.000018766 28 6 0.000115256 -0.000041354 -0.000091797 29 6 -0.000078551 0.000034907 0.000062448 30 6 0.000006466 0.000012389 -0.000022054 31 6 -0.000002561 -0.000057981 -0.000074007 32 1 0.000002425 -0.000001722 0.000009785 33 1 -0.000003276 -0.000025831 0.000021684 34 1 -0.000032885 0.000034639 -0.000093186 35 1 0.000015267 -0.000085945 0.000021172 36 1 -0.000020665 -0.000005277 -0.000001221 37 1 0.000011719 -0.000033826 0.000021640 38 1 -0.000033166 0.000012393 0.000007735 39 1 0.000011166 -0.000001821 -0.000033600 40 1 0.000017662 -0.000017191 0.000011886 41 1 -0.000009586 -0.000000756 0.000001298 42 1 0.000004074 0.000001371 -0.000009863 43 1 0.000005944 -0.000000712 -0.000003718 44 1 0.000005118 -0.000058060 0.000029609 45 1 -0.000044578 0.000014980 -0.000041253 46 1 -0.000003843 -0.000000063 0.000007214 47 1 0.000023665 0.000030864 -0.000001342 48 1 0.000000217 0.000004304 -0.000027461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184466 RMS 0.000054877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130953 RMS 0.000037561 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= -7.26D-06 DEPred=-7.92D-06 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.8433D-01 8.2002D-02 Trust test= 9.17D-01 RLast= 2.73D-02 DXMaxT set to 3.47D-01 ITU= 1 0 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00259 0.00418 0.00667 0.00791 Eigenvalues --- 0.00972 0.01061 0.01256 0.01477 0.01560 Eigenvalues --- 0.01666 0.01744 0.01761 0.01898 0.01949 Eigenvalues --- 0.02053 0.02057 0.02116 0.02122 0.02142 Eigenvalues --- 0.02156 0.02158 0.02160 0.02181 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02236 0.02250 Eigenvalues --- 0.02268 0.02284 0.02310 0.02418 0.02428 Eigenvalues --- 0.02490 0.02832 0.02898 0.04322 0.04458 Eigenvalues --- 0.04990 0.05388 0.05393 0.05477 0.05579 Eigenvalues --- 0.05937 0.06764 0.07958 0.09699 0.12820 Eigenvalues --- 0.15648 0.15883 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16080 0.16289 0.17817 Eigenvalues --- 0.18225 0.19205 0.20637 0.21942 0.22025 Eigenvalues --- 0.22343 0.22789 0.23099 0.23576 0.23689 Eigenvalues --- 0.24057 0.24090 0.24602 0.24911 0.24990 Eigenvalues --- 0.24999 0.25000 0.25045 0.25220 0.25516 Eigenvalues --- 0.26306 0.26917 0.28312 0.28663 0.29317 Eigenvalues --- 0.29401 0.31402 0.32411 0.34571 0.34668 Eigenvalues --- 0.34748 0.34792 0.34964 0.35079 0.35316 Eigenvalues --- 0.35587 0.35633 0.35646 0.35676 0.35722 Eigenvalues --- 0.35779 0.35899 0.36120 0.36134 0.36238 Eigenvalues --- 0.36902 0.37426 0.41005 0.41464 0.42097 Eigenvalues --- 0.42167 0.42781 0.43230 0.45167 0.45794 Eigenvalues --- 0.46235 0.46410 0.46485 0.46811 0.46956 Eigenvalues --- 0.47837 0.48176 0.48221 0.49130 0.50780 Eigenvalues --- 0.51004 0.51504 0.53134 0.53857 0.58829 Eigenvalues --- 0.62645 0.64259 1.30368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.80004876D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36491 -0.18413 0.00934 -0.06324 -0.04013 RFO-DIIS coefs: -0.06971 -0.01704 Iteration 1 RMS(Cart)= 0.00449607 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30743 0.00001 -0.00046 0.00022 -0.00023 3.30720 R2 3.26043 -0.00003 0.00006 -0.00007 -0.00001 3.26042 R3 2.58507 0.00001 0.00004 0.00004 0.00008 2.58515 R4 2.56975 -0.00008 0.00021 -0.00042 -0.00021 2.56954 R5 2.67644 -0.00007 0.00007 -0.00040 -0.00033 2.67611 R6 1.84353 -0.00009 0.00013 -0.00033 -0.00020 1.84334 R7 2.57064 0.00005 -0.00012 0.00018 0.00006 2.57070 R8 2.54994 0.00003 -0.00002 0.00011 0.00009 2.55003 R9 2.75061 0.00007 -0.00015 0.00003 -0.00012 2.75049 R10 2.49746 0.00001 0.00006 0.00002 0.00008 2.49754 R11 2.57371 0.00000 -0.00011 0.00001 -0.00010 2.57361 R12 2.50079 0.00005 -0.00006 0.00006 0.00000 2.50079 R13 2.46160 0.00003 0.00012 -0.00002 0.00010 2.46170 R14 2.61579 0.00003 -0.00006 0.00008 0.00002 2.61581 R15 2.18547 0.00005 -0.00007 0.00002 -0.00005 2.18542 R16 2.03990 0.00001 -0.00001 0.00005 0.00004 2.03995 R17 2.03836 -0.00002 0.00006 -0.00004 0.00002 2.03837 R18 2.95215 0.00010 -0.00026 0.00045 0.00018 2.95233 R19 2.05854 -0.00005 0.00014 -0.00014 -0.00000 2.05854 R20 2.05694 -0.00004 0.00013 -0.00011 0.00001 2.05695 R21 2.97721 0.00005 -0.00017 0.00025 0.00007 2.97728 R22 2.89648 0.00011 -0.00022 0.00046 0.00024 2.89672 R23 2.91475 -0.00001 0.00006 -0.00009 -0.00003 2.91472 R24 2.85481 0.00003 -0.00001 0.00015 0.00014 2.85494 R25 2.06176 -0.00007 0.00011 -0.00017 -0.00006 2.06170 R26 2.06142 -0.00000 0.00001 -0.00002 -0.00001 2.06141 R27 2.06329 -0.00004 0.00007 -0.00011 -0.00004 2.06325 R28 2.06177 0.00003 -0.00003 0.00010 0.00007 2.06184 R29 2.59059 0.00001 0.00005 -0.00000 0.00004 2.59064 R30 2.03725 0.00001 -0.00003 0.00004 0.00001 2.03726 R31 2.78427 -0.00000 0.00001 -0.00002 -0.00001 2.78426 R32 2.70046 -0.00008 0.00017 -0.00019 -0.00002 2.70044 R33 2.65419 0.00009 -0.00012 0.00020 0.00007 2.65426 R34 2.65248 0.00012 -0.00021 0.00029 0.00008 2.65257 R35 2.61930 -0.00009 0.00004 -0.00021 -0.00016 2.61914 R36 2.04630 -0.00001 0.00002 -0.00002 -0.00000 2.04630 R37 2.65250 0.00012 -0.00017 0.00030 0.00013 2.65263 R38 2.04596 0.00001 -0.00000 0.00005 0.00005 2.04601 R39 2.65014 0.00005 -0.00013 0.00012 -0.00001 2.65013 R40 2.62190 -0.00007 0.00010 -0.00019 -0.00009 2.62181 R41 2.04614 0.00002 -0.00002 0.00008 0.00006 2.04620 R42 2.04408 -0.00001 0.00001 -0.00002 -0.00002 2.04406 R43 2.64323 -0.00001 -0.00004 0.00000 -0.00004 2.64319 R44 2.63812 0.00006 0.00001 0.00012 0.00013 2.63825 R45 2.61591 0.00004 -0.00005 0.00015 0.00009 2.61600 R46 2.04145 -0.00001 -0.00000 -0.00002 -0.00002 2.04142 R47 2.61587 0.00003 -0.00013 0.00012 -0.00001 2.61586 R48 2.63116 -0.00006 0.00017 -0.00017 -0.00000 2.63115 R49 2.04494 0.00001 -0.00004 0.00004 -0.00000 2.04493 R50 2.61628 -0.00001 -0.00005 -0.00002 -0.00007 2.61621 R51 2.04565 -0.00000 0.00002 -0.00001 0.00001 2.04566 A1 1.55913 0.00004 0.00003 0.00018 0.00021 1.55934 A2 1.87518 -0.00007 0.00029 -0.00056 -0.00027 1.87490 A3 1.90625 -0.00007 0.00020 -0.00052 -0.00032 1.90593 A4 2.11364 0.00006 0.00027 0.00024 0.00050 2.11414 A5 2.26329 0.00002 -0.00047 0.00029 -0.00019 2.26310 A6 1.79427 0.00013 -0.00040 0.00095 0.00055 1.79482 A7 1.79268 0.00010 -0.00030 0.00077 0.00047 1.79315 A8 1.96741 -0.00005 0.00014 -0.00016 -0.00001 1.96740 A9 2.00333 -0.00013 0.00043 -0.00105 -0.00062 2.00272 A10 2.12551 0.00006 -0.00025 0.00051 0.00026 2.12577 A11 2.15431 0.00007 -0.00018 0.00054 0.00036 2.15467 A12 1.92823 -0.00002 0.00006 -0.00015 -0.00008 1.92815 A13 2.15056 -0.00002 0.00026 -0.00024 0.00002 2.15058 A14 2.20435 0.00004 -0.00032 0.00039 0.00007 2.20442 A15 1.98698 0.00003 0.00017 0.00001 0.00018 1.98716 A16 1.89359 0.00002 -0.00046 0.00045 -0.00002 1.89357 A17 1.85251 0.00001 0.00003 0.00027 0.00030 1.85281 A18 1.92771 -0.00001 -0.00001 -0.00023 -0.00024 1.92747 A19 1.90784 -0.00002 0.00000 -0.00006 -0.00006 1.90778 A20 1.89176 -0.00002 0.00029 -0.00045 -0.00016 1.89160 A21 1.91500 0.00001 -0.00014 0.00032 0.00018 1.91518 A22 1.92548 -0.00006 0.00060 -0.00084 -0.00024 1.92524 A23 1.86586 0.00002 -0.00029 0.00004 -0.00024 1.86562 A24 1.90025 0.00004 -0.00007 0.00042 0.00035 1.90060 A25 1.92497 -0.00001 0.00000 0.00006 0.00006 1.92503 A26 1.93225 -0.00000 -0.00011 -0.00001 -0.00012 1.93213 A27 1.96012 -0.00007 0.00028 -0.00060 -0.00032 1.95980 A28 1.93559 -0.00004 0.00044 -0.00013 0.00032 1.93590 A29 1.87797 0.00006 -0.00048 0.00049 0.00001 1.87799 A30 1.91300 0.00009 -0.00035 0.00056 0.00020 1.91321 A31 1.89294 -0.00002 0.00004 -0.00020 -0.00017 1.89277 A32 1.88177 -0.00003 0.00006 -0.00011 -0.00005 1.88172 A33 1.93493 -0.00000 -0.00010 -0.00010 -0.00020 1.93473 A34 1.91932 -0.00002 0.00015 -0.00011 0.00004 1.91936 A35 1.93308 0.00001 0.00004 0.00008 0.00012 1.93320 A36 1.89270 0.00001 -0.00005 0.00007 0.00001 1.89271 A37 1.89577 0.00000 -0.00010 0.00004 -0.00006 1.89571 A38 1.88685 0.00000 0.00007 0.00002 0.00009 1.88694 A39 1.97939 -0.00001 -0.00001 -0.00009 -0.00010 1.97929 A40 2.13502 0.00005 0.00038 0.00005 0.00043 2.13545 A41 2.16852 -0.00004 -0.00038 0.00007 -0.00031 2.16822 A42 1.93097 -0.00005 0.00007 -0.00030 -0.00023 1.93074 A43 2.10180 0.00001 -0.00016 0.00014 -0.00002 2.10178 A44 2.25018 0.00004 0.00009 0.00019 0.00028 2.25046 A45 1.98782 0.00006 -0.00023 0.00035 0.00012 1.98794 A46 2.09008 -0.00004 0.00006 -0.00020 -0.00014 2.08994 A47 2.20518 -0.00003 0.00017 -0.00016 0.00000 2.20518 A48 2.11519 -0.00001 0.00009 -0.00004 0.00004 2.11524 A49 2.09780 -0.00003 0.00010 -0.00014 -0.00005 2.09776 A50 2.07019 0.00003 -0.00018 0.00018 0.00000 2.07019 A51 2.11110 -0.00003 0.00011 -0.00012 -0.00002 2.11108 A52 2.09871 0.00005 -0.00007 0.00026 0.00019 2.09890 A53 2.07325 -0.00002 -0.00004 -0.00013 -0.00017 2.07308 A54 2.09250 -0.00003 0.00014 -0.00012 0.00002 2.09252 A55 2.09792 -0.00002 0.00009 -0.00014 -0.00005 2.09788 A56 2.09273 0.00005 -0.00023 0.00026 0.00003 2.09276 A57 2.09615 -0.00001 0.00012 -0.00007 0.00005 2.09620 A58 2.09786 -0.00006 0.00018 -0.00023 -0.00004 2.09781 A59 2.08917 0.00007 -0.00031 0.00030 -0.00000 2.08917 A60 2.09310 -0.00005 0.00021 -0.00021 0.00000 2.09311 A61 2.09245 0.00005 -0.00023 0.00026 0.00003 2.09248 A62 2.09763 -0.00000 0.00002 -0.00005 -0.00003 2.09760 A63 2.11026 -0.00000 0.00002 -0.00002 0.00000 2.11026 A64 2.08474 0.00003 -0.00006 0.00014 0.00007 2.08481 A65 2.08816 -0.00002 0.00004 -0.00011 -0.00007 2.08809 A66 2.10013 -0.00000 -0.00010 0.00007 -0.00003 2.10010 A67 2.14924 0.00005 -0.00004 0.00011 0.00007 2.14931 A68 2.03377 -0.00004 0.00013 -0.00017 -0.00004 2.03373 A69 2.09306 0.00002 -0.00016 0.00015 -0.00001 2.09305 A70 2.09024 -0.00002 0.00002 -0.00016 -0.00014 2.09010 A71 2.09989 -0.00000 0.00014 0.00001 0.00015 2.10004 A72 2.06532 0.00001 -0.00008 0.00014 0.00007 2.06539 A73 2.07126 0.00001 -0.00011 0.00006 -0.00005 2.07121 A74 2.14660 -0.00002 0.00019 -0.00020 -0.00002 2.14658 A75 2.05576 0.00002 -0.00010 0.00016 0.00006 2.05581 A76 2.10672 -0.00001 0.00006 -0.00018 -0.00012 2.10660 A77 2.12071 -0.00001 0.00004 0.00003 0.00006 2.12077 A78 2.08050 -0.00001 0.00001 -0.00007 -0.00006 2.08044 A79 2.11748 -0.00000 0.00005 0.00004 0.00008 2.11757 A80 2.08521 0.00001 -0.00006 0.00003 -0.00003 2.08518 A81 2.08271 0.00002 -0.00005 0.00008 0.00003 2.08274 A82 2.04379 -0.00005 0.00012 -0.00021 -0.00009 2.04369 A83 2.15669 0.00003 -0.00007 0.00014 0.00006 2.15675 A84 3.14217 -0.00012 0.00086 -0.00610 -0.00524 3.13693 A85 3.14450 -0.00010 0.00070 -0.00471 -0.00401 3.14049 D1 0.00077 -0.00007 0.00074 -0.00296 -0.00222 -0.00145 D2 3.11916 -0.00004 0.00003 -0.00122 -0.00119 3.11797 D3 0.00570 0.00007 -0.00070 0.00297 0.00226 0.00797 D4 -3.11452 0.00002 -0.00049 0.00129 0.00080 -3.11373 D5 1.29878 0.00002 0.00249 -0.00075 0.00174 1.30052 D6 -0.79475 0.00000 0.00228 -0.00095 0.00134 -0.79341 D7 -2.89690 0.00003 0.00225 -0.00048 0.00177 -2.89513 D8 -0.00342 0.00001 -0.00022 0.00011 -0.00010 -0.00352 D9 3.14129 0.00002 0.00079 0.00043 0.00122 -3.14067 D10 0.00281 0.00000 0.00014 0.00009 0.00023 0.00304 D11 -3.12904 -0.00000 -0.00023 -0.00012 -0.00035 -3.12939 D12 3.14094 -0.00001 -0.00099 -0.00026 -0.00125 3.13970 D13 0.00909 -0.00001 -0.00135 -0.00047 -0.00182 0.00727 D14 -1.63725 0.00001 0.00142 0.00020 0.00162 -1.63562 D15 2.49201 0.00000 0.00166 0.00016 0.00182 2.49384 D16 0.46214 0.00001 0.00154 0.00032 0.00186 0.46400 D17 1.50817 0.00003 0.00266 0.00060 0.00325 1.51142 D18 -0.64576 0.00001 0.00290 0.00055 0.00345 -0.64231 D19 -2.67563 0.00002 0.00278 0.00072 0.00349 -2.67214 D20 0.00304 -0.00001 0.00023 -0.00029 -0.00005 0.00299 D21 3.13749 -0.00000 0.00011 -0.00015 -0.00003 3.13746 D22 -0.00143 0.00001 -0.00016 0.00034 0.00019 -0.00125 D23 -3.13575 0.00000 -0.00003 0.00020 0.00017 -3.13559 D24 -0.00089 -0.00001 0.00001 -0.00025 -0.00024 -0.00113 D25 3.13059 -0.00001 0.00039 -0.00004 0.00036 3.13095 D26 -0.00705 0.00005 -0.00056 0.00211 0.00154 -0.00551 D27 -3.12492 0.00002 0.00015 0.00032 0.00047 -3.12445 D28 0.01173 0.00000 0.00000 0.00026 0.00026 0.01199 D29 3.13854 -0.00002 0.00018 -0.00086 -0.00068 3.13787 D30 0.94038 0.00002 -0.00026 0.00125 0.00100 0.94138 D31 3.04923 -0.00003 0.00035 0.00068 0.00103 3.05027 D32 -1.11056 -0.00001 0.00018 0.00097 0.00115 -1.10942 D33 3.07564 0.00005 -0.00075 0.00167 0.00092 3.07656 D34 -1.09869 0.00000 -0.00014 0.00110 0.00096 -1.09773 D35 1.02469 0.00002 -0.00032 0.00139 0.00107 1.02577 D36 -1.12759 0.00000 -0.00040 0.00094 0.00054 -1.12705 D37 0.98126 -0.00004 0.00021 0.00037 0.00058 0.98184 D38 3.10465 -0.00002 0.00003 0.00066 0.00069 3.10534 D39 -1.08674 -0.00002 0.00116 -0.00016 0.00100 -1.08574 D40 1.06036 0.00003 0.00123 0.00004 0.00127 1.06163 D41 3.11453 0.00001 0.00126 0.00013 0.00139 3.11592 D42 3.09404 -0.00002 0.00101 -0.00031 0.00070 3.09474 D43 -1.04204 0.00003 0.00108 -0.00011 0.00097 -1.04107 D44 1.01213 0.00001 0.00111 -0.00002 0.00109 1.01322 D45 0.97509 -0.00003 0.00112 -0.00064 0.00048 0.97557 D46 3.12220 0.00001 0.00119 -0.00045 0.00074 3.12294 D47 -1.10682 -0.00001 0.00122 -0.00035 0.00086 -1.10596 D48 -0.01514 -0.00002 0.00148 -0.00052 0.00096 -0.01418 D49 3.13766 -0.00003 0.00210 -0.00170 0.00040 3.13805 D50 2.06592 -0.00000 0.00114 -0.00007 0.00107 2.06699 D51 -1.06447 -0.00002 0.00176 -0.00126 0.00050 -1.06397 D52 -2.11296 0.00004 0.00099 0.00048 0.00147 -2.11149 D53 1.03983 0.00003 0.00161 -0.00070 0.00090 1.04074 D54 1.03098 -0.00001 -0.00054 0.00119 0.00065 1.03163 D55 3.12389 -0.00001 -0.00058 0.00114 0.00057 3.12446 D56 -1.07484 -0.00001 -0.00037 0.00115 0.00078 -1.07406 D57 -1.12878 0.00002 -0.00105 0.00137 0.00032 -1.12845 D58 0.96414 0.00001 -0.00108 0.00132 0.00024 0.96438 D59 3.04859 0.00001 -0.00088 0.00133 0.00045 3.04905 D60 3.10412 0.00001 -0.00094 0.00130 0.00036 3.10448 D61 -1.08615 0.00001 -0.00098 0.00125 0.00028 -1.08588 D62 0.99830 0.00000 -0.00077 0.00126 0.00049 0.99880 D63 2.33175 0.00000 -0.00289 -0.00204 -0.00493 2.32682 D64 -0.83561 0.00004 -0.00367 -0.00011 -0.00378 -0.83938 D65 -1.77736 -0.00004 -0.00248 -0.00251 -0.00498 -1.78235 D66 1.33847 -0.00001 -0.00326 -0.00057 -0.00383 1.33464 D67 0.27990 -0.00003 -0.00259 -0.00250 -0.00510 0.27480 D68 -2.88746 0.00000 -0.00338 -0.00057 -0.00394 -2.89140 D69 -0.01088 -0.00006 0.00056 -0.00249 -0.00193 -0.01282 D70 -3.13654 -0.00004 0.00037 -0.00129 -0.00092 -3.13746 D71 3.10702 -0.00001 0.00032 -0.00063 -0.00031 3.10671 D72 -0.01863 0.00001 0.00013 0.00057 0.00070 -0.01793 D73 2.86541 0.00005 0.00232 0.00308 0.00541 2.87082 D74 -0.27914 0.00004 0.00236 0.00285 0.00521 -0.27393 D75 -0.29296 0.00003 0.00252 0.00182 0.00434 -0.28862 D76 2.84567 0.00002 0.00255 0.00159 0.00414 2.84982 D77 3.12798 -0.00000 0.00017 -0.00014 0.00003 3.12801 D78 -0.03060 0.00001 0.00007 0.00024 0.00031 -0.03030 D79 -0.01070 0.00000 0.00014 0.00009 0.00023 -0.01047 D80 3.11390 0.00001 0.00004 0.00047 0.00050 3.11441 D81 -3.12992 -0.00000 -0.00011 0.00007 -0.00005 -3.12997 D82 0.00410 -0.00000 -0.00007 0.00005 -0.00002 0.00408 D83 0.00878 -0.00000 -0.00008 -0.00016 -0.00024 0.00854 D84 -3.14038 -0.00001 -0.00004 -0.00018 -0.00021 -3.14059 D85 0.00559 -0.00000 -0.00010 -0.00004 -0.00014 0.00545 D86 3.13802 0.00001 -0.00011 0.00024 0.00013 3.13815 D87 -3.11926 -0.00001 -0.00000 -0.00041 -0.00041 -3.11967 D88 0.01317 -0.00000 -0.00001 -0.00014 -0.00015 0.01302 D89 3.14044 0.00001 -0.00004 0.00037 0.00033 3.14078 D90 0.00162 0.00000 0.00000 0.00005 0.00005 0.00167 D91 0.00799 0.00000 -0.00004 0.00010 0.00007 0.00805 D92 -3.13084 -0.00001 0.00001 -0.00022 -0.00021 -3.13106 D93 3.14086 -0.00001 0.00010 -0.00044 -0.00034 3.14052 D94 0.00150 -0.00000 -0.00003 -0.00021 -0.00024 0.00126 D95 -0.00350 -0.00000 0.00005 -0.00011 -0.00006 -0.00356 D96 3.14032 0.00000 -0.00007 0.00012 0.00005 3.14037 D97 -0.00179 0.00000 -0.00001 0.00017 0.00016 -0.00163 D98 -3.13580 0.00000 -0.00006 0.00019 0.00013 -3.13567 D99 3.13757 -0.00000 0.00011 -0.00006 0.00005 3.13762 D100 0.00356 -0.00000 0.00006 -0.00004 0.00002 0.00358 D101 -3.13250 -0.00001 0.00017 -0.00048 -0.00031 -3.13281 D102 0.00959 -0.00000 0.00015 -0.00057 -0.00042 0.00917 D103 -0.00140 0.00001 -0.00042 0.00064 0.00022 -0.00118 D104 3.14070 0.00001 -0.00044 0.00055 0.00011 3.14080 D105 -0.00837 0.00002 -0.00018 0.00092 0.00074 -0.00763 D106 3.13339 0.00000 -0.00011 0.00028 0.00017 3.13356 D107 -3.13915 0.00001 0.00042 -0.00023 0.00019 -3.13896 D108 0.00261 -0.00001 0.00049 -0.00087 -0.00038 0.00223 D109 3.14136 -0.00000 0.00015 -0.00018 -0.00003 3.14132 D110 -0.00034 0.00000 0.00012 -0.00003 0.00009 -0.00025 D111 -0.00074 -0.00000 0.00017 -0.00009 0.00008 -0.00066 D112 3.14075 -0.00000 0.00014 0.00006 0.00020 3.14095 D113 -3.14071 -0.00000 0.00011 -0.00024 -0.00013 -3.14084 D114 0.00037 0.00000 0.00001 0.00002 0.00003 0.00040 D115 0.00099 -0.00001 0.00013 -0.00039 -0.00025 0.00074 D116 -3.14112 -0.00000 0.00003 -0.00013 -0.00009 -3.14121 D117 0.00016 0.00000 -0.00007 0.00017 0.00010 0.00025 D118 -3.14086 0.00000 -0.00009 0.00022 0.00013 -3.14073 D119 -3.14092 -0.00000 0.00002 -0.00009 -0.00006 -3.14098 D120 0.00125 -0.00000 0.00000 -0.00004 -0.00003 0.00122 D121 3.13974 -0.00001 -0.00018 -0.00016 -0.00034 3.13940 D122 -0.00202 0.00001 -0.00025 0.00047 0.00022 -0.00179 D123 -0.00242 -0.00001 -0.00016 -0.00021 -0.00037 -0.00279 D124 3.13901 0.00001 -0.00023 0.00042 0.00019 3.13920 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.021873 0.001800 NO RMS Displacement 0.004498 0.001200 NO Predicted change in Energy=-1.896280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940275 8.046490 6.744837 2 9 0 -2.001797 10.803961 2.732113 3 9 0 2.416429 9.302628 -0.065069 4 8 0 1.114348 8.455670 4.478411 5 7 0 1.104305 11.288021 5.069541 6 7 0 2.098544 11.105746 5.979942 7 7 0 2.638407 12.770541 4.549744 8 7 0 -0.478707 7.369655 6.513429 9 7 0 3.724765 4.056897 11.972538 10 6 0 2.991519 12.013184 5.625143 11 6 0 1.448849 12.286765 4.230058 12 6 0 -0.102056 10.474225 5.099653 13 6 0 -0.039786 9.217554 4.173531 14 6 0 -1.339108 8.354758 4.396173 15 6 0 -1.389998 7.123749 3.468250 16 6 0 -1.451150 7.909922 5.835617 17 6 0 -2.156207 7.321289 8.099870 18 6 0 -0.848829 7.033629 7.804236 19 6 0 2.957418 4.559911 11.268561 20 6 0 0.132917 6.406722 8.706438 21 6 0 -0.087842 6.345574 10.092208 22 6 0 0.831538 5.740489 10.934573 23 6 0 2.005960 5.183977 10.404069 24 6 0 2.242078 5.246081 9.023099 25 6 0 1.313931 5.852159 8.188775 26 6 0 0.082758 9.643925 2.706253 27 6 0 1.204879 9.277843 1.955764 28 6 0 1.311831 9.676256 0.634330 29 6 0 0.346828 10.435879 -0.004336 30 6 0 -0.776180 10.809008 0.729324 31 6 0 -0.882171 10.411307 2.051166 32 1 0 3.920680 12.136635 6.160610 33 1 0 0.816359 12.626863 3.425199 34 1 0 0.945621 7.994407 5.321187 35 1 0 -2.198494 8.989486 4.175112 36 1 0 -2.701279 7.136446 9.011447 37 1 0 -0.977794 6.787167 10.522972 38 1 0 0.650499 5.703084 12.001376 39 1 0 3.147528 4.818797 8.610724 40 1 0 1.498157 5.892579 7.123675 41 1 0 1.984252 8.684513 2.411323 42 1 0 0.468319 10.726559 -1.039591 43 1 0 -1.566131 11.402170 0.286630 44 1 0 -0.949917 11.103141 4.830881 45 1 0 -0.225885 10.154237 6.132654 46 1 0 -0.525293 6.478923 3.630852 47 1 0 -2.294502 6.545007 3.665774 48 1 0 -1.404677 7.429182 2.420896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.958462 0.000000 3 F 8.754827 5.440491 0.000000 4 O 4.663055 4.274854 4.801663 0.000000 5 N 5.447272 3.917365 5.659300 2.893397 0.000000 6 N 5.944225 5.239490 6.316205 3.200959 1.360355 7 N 7.632614 5.357491 5.776868 4.576676 2.195797 8 N 2.563391 5.330348 7.442771 2.803311 4.465908 9 N 9.363144 12.794601 13.195962 9.073336 10.334763 10 C 7.223196 5.896189 6.329010 4.182663 2.096696 11 C 6.600640 4.043451 5.318778 3.853681 1.349419 12 C 4.081178 3.053357 5.864279 2.437241 1.455499 13 C 4.049178 2.905832 4.899588 1.416137 2.529548 14 C 2.859194 3.034279 5.908062 2.456907 3.876561 15 C 3.740433 3.802651 5.632117 3.011011 5.111442 16 C 1.750093 4.279067 7.191376 2.953240 4.304507 17 C 1.725338 6.400442 9.565612 5.009822 5.962281 18 C 2.553891 6.424264 8.816815 4.115504 5.421544 19 C 8.209939 11.681306 12.297854 8.042387 9.334310 20 C 3.997653 7.719150 9.515253 4.799751 6.164227 21 C 4.715335 8.815409 10.871330 6.116575 7.146760 22 C 6.090821 10.047233 11.670169 7.009581 8.077631 23 C 6.785956 10.320138 11.257647 6.827325 8.156563 24 C 6.315818 9.406222 9.953932 5.676921 7.309596 25 C 4.999832 8.080195 9.013722 4.537060 6.270739 26 C 5.291568 2.385732 3.639057 2.369952 3.054790 27 C 6.452422 3.635179 2.356318 2.654790 3.707632 28 C 7.620685 4.080752 1.359740 4.038043 4.723553 29 C 7.878170 3.624869 2.360338 4.960376 5.200398 30 C 6.964281 2.348047 3.618424 4.813309 4.754278 31 C 5.644352 1.368001 4.072884 3.701637 3.718239 32 H 8.008952 6.971825 7.003817 4.924916 3.137283 33 H 6.790590 3.427147 5.078655 4.312412 2.139923 34 H 4.138802 4.825367 5.734673 0.975451 3.307022 35 H 2.836013 2.326640 6.274927 3.369253 4.122104 36 H 2.454143 7.305476 10.642670 6.070237 6.874348 37 H 4.439767 8.825004 11.399777 6.610422 7.371074 38 H 6.783540 10.907468 12.715122 8.024144 8.913350 39 H 7.138689 9.843566 9.793296 5.868278 7.652816 40 H 4.947983 7.460373 8.009351 3.703265 5.786655 41 H 6.590704 4.525875 2.588699 2.254319 3.823439 42 H 8.910589 4.509236 2.602384 6.001885 6.167756 43 H 7.406572 2.555004 4.515812 5.782548 5.479097 44 H 4.119207 2.366598 6.208419 3.375578 2.076287 45 H 3.490742 3.890974 6.791085 2.723577 2.045747 46 H 4.241027 4.657655 5.503351 2.704498 5.277579 47 H 3.485987 4.369907 6.611848 3.991399 6.001552 48 H 4.629859 3.441299 4.928557 3.410649 5.310456 6 7 8 9 10 6 N 0.000000 7 N 2.260191 0.000000 8 N 4.570034 6.537740 0.000000 9 N 9.393724 11.498070 7.644959 0.000000 10 C 1.321640 1.361896 5.864630 10.204389 0.000000 11 C 2.208847 1.323363 5.753888 11.526340 2.097843 12 C 2.452828 3.617403 3.432053 10.152004 3.494959 13 C 3.376514 4.465196 3.013720 10.081107 4.371675 14 C 4.679071 5.945028 2.488673 10.075501 5.800757 15 C 5.859592 7.020252 3.188109 10.386977 6.910604 16 C 4.778540 6.481016 1.302676 8.904925 6.051312 17 C 6.076110 8.079979 2.309359 7.761420 7.391700 18 C 5.347633 7.460877 1.384227 6.866836 6.655275 19 C 8.459025 10.614080 6.504836 1.156472 9.348828 20 C 5.777395 8.003361 2.471965 5.393557 7.007025 21 C 6.659598 8.912438 3.742883 4.828007 7.845950 22 C 7.412129 9.667081 4.890546 3.504656 8.497192 23 C 7.392483 9.603596 5.107625 2.585477 8.393302 24 C 6.604323 8.762732 4.267397 3.508804 7.609300 25 C 5.752802 7.928480 2.884984 4.832385 6.880751 26 C 4.113071 4.439091 4.470139 11.416792 4.753336 27 C 4.509309 4.580685 5.219957 11.573411 4.913096 28 C 5.589090 5.163804 6.564316 12.882329 5.761146 29 C 6.271269 5.607283 7.250138 13.983825 6.416644 30 C 5.993420 5.486587 6.735986 13.865762 6.294017 31 C 4.980179 4.919690 5.415370 12.650534 5.508611 32 H 2.101322 2.154286 6.496399 9.954851 1.079493 33 H 3.237979 2.145951 6.233185 12.448298 3.153994 34 H 3.382841 5.125632 1.959711 8.213896 4.519807 35 H 5.118642 6.150800 3.324041 10.964272 6.179124 36 H 6.927024 8.953327 3.351761 7.716587 8.225422 37 H 6.982341 9.195495 4.082255 5.627581 8.188737 38 H 8.218470 10.460762 5.845522 3.487388 9.271142 39 H 6.895441 8.943209 4.904600 3.495066 7.790843 40 H 5.370819 7.431800 2.542075 5.642604 6.475919 41 H 4.313986 4.657939 4.962086 10.763877 4.735323 42 H 7.216319 6.334652 8.319482 14.980131 7.241590 43 H 6.777279 6.142046 7.497780 14.781984 7.045938 44 H 3.257831 3.966779 4.122127 11.068219 4.122372 45 H 2.516279 4.189848 2.821844 9.321450 3.750326 46 H 5.814657 7.101959 3.017420 9.670208 6.853700 47 H 6.742000 7.992013 3.476535 10.555785 7.853796 48 H 6.201329 7.029128 4.196402 11.354177 7.113846 11 12 13 14 15 11 C 0.000000 12 C 2.539055 0.000000 13 C 3.411640 1.562306 0.000000 14 C 4.822963 2.552905 1.575507 0.000000 15 C 5.941055 3.942836 2.589307 1.542405 0.000000 16 C 5.490407 2.989540 2.542514 1.510771 2.495242 17 C 7.254504 4.812675 4.846771 3.931040 4.698723 18 C 6.756441 4.439610 4.313478 3.687905 4.370556 19 C 10.560330 9.077164 9.000906 8.949341 9.290756 20 C 7.506302 5.441387 5.336464 4.953795 5.502001 21 C 8.486694 6.478546 6.578853 6.168249 6.795439 22 C 9.390704 7.571403 7.652508 7.368635 7.911676 23 C 9.427533 7.782498 7.698988 7.572195 7.962464 24 C 8.554162 6.944197 6.670668 6.625497 6.897388 25 C 7.556044 5.736827 5.411157 5.261696 5.586729 26 C 3.342572 2.540062 1.532878 2.557242 3.016776 27 C 3.779622 3.608801 2.543878 3.644112 3.696095 28 C 4.445536 4.751309 3.816179 4.788037 4.674000 29 C 4.750823 5.123833 4.369023 5.151497 5.103491 30 C 4.403369 4.434670 3.864914 4.448147 4.632453 31 C 3.701157 3.147350 2.576644 3.152340 3.615806 32 H 3.139987 4.480138 5.306111 6.714254 7.783388 33 H 1.078660 2.877696 3.593936 4.882593 5.929091 34 H 4.457368 2.701147 1.945310 2.491082 3.105888 35 H 4.917130 2.730252 2.170722 1.091005 2.152741 36 H 8.161558 5.761845 5.900846 4.963924 5.696196 37 H 8.702582 6.616169 6.863092 6.334473 7.074765 38 H 10.216438 8.424008 8.608319 8.296326 8.887979 39 H 8.823054 7.407515 7.014037 7.098969 7.235122 40 H 7.018623 5.258215 4.703624 4.642377 4.818647 41 H 4.070709 3.844849 2.736099 3.884982 3.865054 42 H 5.582551 6.170844 5.450863 6.199981 6.062524 43 H 5.042146 5.115642 4.712778 5.121192 5.334661 44 H 2.741538 1.089332 2.194513 2.809636 4.229184 45 H 3.312443 1.088493 2.179488 2.737290 4.199769 46 H 6.163385 4.277726 2.833781 2.183293 1.090851 47 H 6.877417 4.722455 3.533280 2.172891 1.091827 48 H 5.917075 4.259677 2.851829 2.182363 1.091079 16 17 18 19 20 16 C 0.000000 17 C 2.443447 0.000000 18 C 2.237441 1.370907 0.000000 19 C 7.757250 6.619288 5.710372 0.000000 20 C 3.607006 2.538591 1.473366 4.237097 0.000000 21 C 4.735437 3.033078 2.507456 3.721022 1.404575 22 C 5.993034 4.411473 3.780854 2.454523 2.428276 23 C 6.344536 5.215465 4.281374 1.429013 2.808086 24 C 5.558419 4.950127 3.772885 2.454514 2.428152 25 C 4.173418 3.769364 2.494248 3.722369 1.403677 26 C 3.892629 6.284800 5.802666 10.364554 6.817934 27 C 4.896831 7.271522 6.592331 10.585766 7.413773 28 C 6.148771 8.561977 7.941000 11.915192 8.788551 29 C 6.611976 9.035707 8.601087 12.977688 9.599867 30 C 5.910542 8.270042 8.019547 12.808844 9.156469 31 C 4.571951 6.910731 6.671404 11.573316 7.833247 32 H 6.843047 7.992299 7.175680 9.188350 7.325319 33 H 5.762052 7.670581 7.296100 11.453304 8.188329 34 H 2.452812 4.218471 3.210712 7.156420 3.826376 35 H 2.116898 4.264785 4.337915 9.824539 5.713061 36 H 3.499569 1.078074 2.213482 6.614677 2.942481 37 H 4.843133 2.746883 2.732929 4.582845 2.162917 38 H 6.877765 5.071286 4.651271 2.676890 3.408755 39 H 6.197105 5.886683 4.639695 2.677173 3.408599 40 H 3.798313 4.043334 2.696943 4.591898 2.152525 41 H 4.912002 7.166683 6.311519 9.818862 6.945808 42 H 7.673740 10.100185 9.673979 13.989773 10.665766 43 H 6.557460 8.834506 8.724281 13.706999 9.936521 44 H 3.384875 5.142356 5.041030 9.976214 6.184564 45 H 2.574190 3.952426 3.594501 8.234527 4.560370 46 H 2.786747 4.831312 4.222500 8.610835 5.118596 47 H 2.698602 4.503659 4.410849 9.451224 5.596408 48 H 3.448708 5.729501 5.426396 10.273352 6.551157 21 22 23 24 25 21 C 0.000000 22 C 1.385989 0.000000 23 C 2.414658 1.403713 0.000000 24 C 2.789338 2.426479 1.402387 0.000000 25 C 2.414846 2.790086 2.415139 1.387402 0.000000 26 C 8.090770 9.137984 9.101990 7.994138 6.778741 27 C 8.744772 9.657705 9.422065 8.202323 7.113201 28 C 10.124425 11.037027 10.775444 9.532222 8.467194 29 C 10.902281 11.913915 11.775826 10.583976 9.437841 30 C 10.395174 11.507465 11.531781 10.432772 9.196865 31 C 9.045413 10.181762 10.268265 9.222166 7.954807 32 H 8.066108 8.558283 8.367350 7.647960 7.099524 33 H 9.204411 10.188870 10.272114 9.372572 8.296737 34 H 5.152604 6.050063 5.904111 4.789389 3.598325 35 H 6.815948 8.088720 8.423730 7.565364 6.187846 36 H 2.936592 4.257687 5.282957 5.292485 4.295125 37 H 1.082856 2.130406 3.389269 3.871969 3.402164 38 H 2.145429 1.082701 2.158272 3.407655 3.872763 39 H 3.872139 3.407874 2.156993 1.082803 2.146615 40 H 3.395995 3.871751 3.394255 2.139904 1.081670 41 H 8.292177 9.090755 8.725721 7.456867 6.469197 42 H 11.975779 12.975879 12.807884 11.594808 10.470796 43 H 11.131211 12.295615 12.401143 11.345739 10.076770 44 H 7.145571 8.317853 8.650673 7.878368 6.631235 45 H 5.495729 6.607401 6.923121 6.207698 5.010643 46 H 6.477520 7.465294 7.345788 6.185028 4.954820 47 H 6.797659 7.953290 8.108699 7.139237 5.827381 48 H 7.858580 8.962982 8.966852 7.851995 6.568581 26 27 28 29 30 26 C 0.000000 27 C 1.398716 0.000000 28 C 2.409260 1.384327 0.000000 29 C 2.836233 2.432960 1.384252 0.000000 30 C 2.450192 2.788049 2.377381 1.392347 0.000000 31 C 1.396102 2.376893 2.713184 2.395022 1.384437 32 H 5.733745 5.764459 6.587817 7.326087 7.302189 33 H 3.154833 3.677787 4.091518 4.096654 3.620569 34 H 3.209879 3.611162 4.992931 5.889018 5.654360 35 H 2.791047 4.073279 5.033008 5.102793 4.148143 36 H 7.334425 8.344238 9.629734 10.072812 9.262142 37 H 8.389692 9.185019 10.553410 11.220157 10.589211 38 H 10.111967 10.677104 12.059569 12.908473 12.456525 39 H 8.218118 8.242904 9.517750 10.659024 10.648689 40 H 5.965700 6.184927 7.514155 8.530866 8.380430 41 H 2.150148 1.080275 2.143224 3.403505 3.868150 42 H 3.918175 3.407852 2.148641 1.082131 2.164402 43 H 3.415382 3.870049 3.373773 2.162820 1.082517 44 H 2.776648 4.030032 4.976199 5.050357 4.115759 45 H 3.477916 4.501284 5.729276 6.170086 5.470605 46 H 3.352887 3.692339 4.751538 5.443591 5.218376 47 H 4.021858 4.757961 5.656855 5.965334 5.395344 48 H 2.683091 3.231668 3.952287 4.241432 3.831403 31 32 33 34 35 31 C 0.000000 32 H 6.552226 0.000000 33 H 3.111536 4.166486 0.000000 34 H 4.458169 5.168526 5.007107 0.000000 35 H 2.874966 7.161776 4.783536 3.491293 0.000000 36 H 7.904390 8.773797 8.586304 5.258706 5.203526 37 H 9.214935 8.464163 9.364796 5.675871 6.829029 38 H 11.114096 9.284353 11.023477 7.068393 8.953636 39 H 9.515380 7.755745 9.658670 5.074835 8.102422 40 H 7.198279 6.766413 7.713245 2.823463 5.652441 41 H 3.365696 5.451977 4.234860 3.165803 4.549650 42 H 3.387622 8.108638 4.864836 6.939162 6.109209 43 H 2.136164 8.071442 4.126348 6.577881 4.619656 44 H 2.865317 5.153543 2.723491 3.673921 2.540967 45 H 4.141900 4.596160 3.811885 2.587618 3.013270 46 H 4.252813 7.627323 6.295990 2.705091 3.065737 47 H 4.421529 8.724620 6.835517 3.916574 2.498823 48 H 3.050046 8.031501 5.740863 3.775589 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.318858 0.000000 38 H 4.714724 2.451990 0.000000 39 H 6.304016 4.954740 4.302747 0.000000 40 H 4.769293 4.299516 4.954432 2.466728 0.000000 41 H 8.240895 8.841520 10.130989 7.397942 5.498859 42 H 11.133670 12.300524 13.976241 11.627914 9.542895 43 H 9.777903 11.243980 13.214701 11.612490 9.300035 44 H 6.023211 7.143410 9.118001 8.400551 6.196768 45 H 4.849957 5.583674 7.417730 6.781420 4.702783 46 H 5.841066 6.913833 8.488232 6.406619 4.078966 47 H 5.393652 6.986667 8.880548 7.553014 5.173684 48 H 6.723260 8.138676 9.949309 8.114842 5.736177 41 42 43 44 45 41 H 0.000000 42 H 4.286818 0.000000 43 H 4.950273 2.520774 0.000000 44 H 4.507036 6.051087 4.595580 0.000000 45 H 4.570897 7.228455 6.126140 1.766141 0.000000 46 H 3.556641 6.390830 6.041981 4.796225 4.456073 47 H 4.945591 6.874519 5.961642 4.893053 4.836446 48 H 3.613971 5.133787 4.512848 4.417331 4.753169 46 47 48 46 H 0.000000 47 H 1.770787 0.000000 48 H 1.772090 1.767279 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): 0.2259461 0.0706337 0.0648732 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 3100.9347205048 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.010279 0.000569 0.001048 Rot= 1.000000 0.000026 -0.000113 0.000244 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2223 1106. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2616 2503. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82165881 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000059282 -0.000065901 0.000005552 2 9 0.000000175 -0.000009728 -0.000008372 3 9 0.000002548 -0.000001185 0.000009974 4 8 -0.000006691 -0.000082675 0.000166340 5 7 0.000154187 0.000054008 0.000018750 6 7 -0.000004754 -0.000078076 0.000059376 7 7 0.000000895 0.000070951 -0.000077842 8 7 0.000077751 -0.000005894 -0.000066164 9 7 0.000129156 -0.000165162 -0.000065054 10 6 -0.000131022 -0.000047774 -0.000014907 11 6 0.000053545 0.000057234 -0.000029626 12 6 -0.000042000 0.000017251 0.000036948 13 6 0.000045869 0.000013641 -0.000020924 14 6 -0.000141751 0.000001516 -0.000018986 15 6 0.000044969 -0.000001310 -0.000009691 16 6 0.000050063 0.000065383 0.000033030 17 6 0.000014523 0.000095335 0.000003171 18 6 -0.000026694 -0.000036467 -0.000059622 19 6 -0.000241646 0.000311902 0.000167269 20 6 -0.000033219 0.000004905 -0.000026227 21 6 -0.000014492 0.000007178 0.000062653 22 6 -0.000039584 -0.000004573 0.000115860 23 6 0.000102826 -0.000124722 -0.000160651 24 6 0.000041139 -0.000026169 -0.000043832 25 6 0.000080096 -0.000001574 -0.000032855 26 6 -0.000027747 0.000048852 -0.000013503 27 6 -0.000036661 0.000030333 -0.000000627 28 6 0.000066713 -0.000017772 -0.000024046 29 6 -0.000085739 0.000016454 0.000046195 30 6 0.000011683 0.000005820 -0.000035406 31 6 0.000022859 -0.000034881 0.000000196 32 1 -0.000019940 -0.000009293 -0.000006990 33 1 0.000000930 -0.000008028 0.000033599 34 1 0.000025007 -0.000005865 -0.000031425 35 1 -0.000004096 -0.000050482 0.000023857 36 1 -0.000004106 0.000024376 0.000000220 37 1 0.000017638 -0.000030240 0.000009199 38 1 -0.000022229 0.000005442 -0.000008583 39 1 -0.000007318 0.000001473 -0.000022700 40 1 0.000004315 -0.000005650 0.000013827 41 1 0.000003762 -0.000006910 -0.000015292 42 1 -0.000001793 0.000007088 -0.000012088 43 1 0.000014399 -0.000000305 -0.000005563 44 1 0.000022811 -0.000039602 0.000031203 45 1 -0.000028065 0.000004065 -0.000033033 46 1 -0.000012484 -0.000016706 -0.000004966 47 1 0.000011368 0.000026308 0.000003210 48 1 -0.000007911 0.000007431 0.000008546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311902 RMS 0.000061045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349862 RMS 0.000040564 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= -5.42D-07 DEPred=-1.90D-06 R= 2.86D-01 Trust test= 2.86D-01 RLast= 1.91D-02 DXMaxT set to 3.47D-01 ITU= 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00181 0.00232 0.00277 0.00678 0.00807 Eigenvalues --- 0.00956 0.01042 0.01255 0.01525 0.01554 Eigenvalues --- 0.01690 0.01751 0.01761 0.01920 0.02051 Eigenvalues --- 0.02056 0.02116 0.02121 0.02134 0.02152 Eigenvalues --- 0.02157 0.02158 0.02166 0.02187 0.02190 Eigenvalues --- 0.02195 0.02213 0.02228 0.02235 0.02257 Eigenvalues --- 0.02268 0.02285 0.02340 0.02418 0.02482 Eigenvalues --- 0.02566 0.02852 0.04293 0.04372 0.04943 Eigenvalues --- 0.05220 0.05392 0.05484 0.05578 0.05893 Eigenvalues --- 0.06186 0.06987 0.07912 0.09685 0.12834 Eigenvalues --- 0.15590 0.15875 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16026 0.16144 0.16291 0.17893 Eigenvalues --- 0.18218 0.19428 0.20762 0.21980 0.22050 Eigenvalues --- 0.22350 0.22871 0.23176 0.23562 0.23691 Eigenvalues --- 0.24140 0.24312 0.24665 0.24870 0.24991 Eigenvalues --- 0.24999 0.25008 0.25168 0.25451 0.25670 Eigenvalues --- 0.26325 0.26940 0.28322 0.28705 0.29289 Eigenvalues --- 0.29899 0.32176 0.32704 0.34571 0.34682 Eigenvalues --- 0.34750 0.34812 0.34994 0.35144 0.35415 Eigenvalues --- 0.35612 0.35619 0.35647 0.35679 0.35726 Eigenvalues --- 0.35785 0.35935 0.36133 0.36238 0.36412 Eigenvalues --- 0.37217 0.37576 0.41191 0.41515 0.41895 Eigenvalues --- 0.42166 0.42793 0.43350 0.45178 0.46009 Eigenvalues --- 0.46196 0.46409 0.46681 0.46883 0.46940 Eigenvalues --- 0.47856 0.48190 0.48544 0.49220 0.50699 Eigenvalues --- 0.51232 0.51679 0.53214 0.53891 0.58901 Eigenvalues --- 0.63302 0.64271 1.30958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.26865352D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99775 0.49849 -0.20049 -0.15609 -0.04184 RFO-DIIS coefs: -0.01877 -0.05463 -0.02443 Iteration 1 RMS(Cart)= 0.00324094 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30720 0.00002 -0.00051 0.00024 -0.00026 3.30693 R2 3.26042 -0.00003 0.00007 -0.00010 -0.00003 3.26039 R3 2.58515 -0.00001 0.00006 -0.00000 0.00005 2.58520 R4 2.56954 -0.00000 0.00018 -0.00023 -0.00005 2.56949 R5 2.67611 0.00009 0.00002 -0.00009 -0.00007 2.67604 R6 1.84334 -0.00003 0.00008 -0.00018 -0.00010 1.84324 R7 2.57070 -0.00006 -0.00008 0.00003 -0.00005 2.57065 R8 2.55003 0.00005 -0.00004 0.00012 0.00008 2.55011 R9 2.75049 0.00007 -0.00022 0.00017 -0.00005 2.75045 R10 2.49754 -0.00003 0.00008 -0.00004 0.00005 2.49758 R11 2.57361 0.00006 -0.00014 0.00009 -0.00005 2.57356 R12 2.50079 -0.00007 -0.00002 -0.00003 -0.00005 2.50074 R13 2.46170 -0.00001 0.00012 -0.00003 0.00009 2.46179 R14 2.61581 -0.00001 -0.00008 0.00006 -0.00002 2.61579 R15 2.18542 0.00012 -0.00009 0.00008 -0.00002 2.18540 R16 2.03995 -0.00002 0.00002 -0.00002 -0.00000 2.03994 R17 2.03837 -0.00003 0.00008 -0.00008 0.00000 2.03837 R18 2.95233 0.00002 -0.00030 0.00033 0.00003 2.95236 R19 2.05854 -0.00005 0.00014 -0.00016 -0.00001 2.05853 R20 2.05695 -0.00003 0.00017 -0.00014 0.00002 2.05698 R21 2.97728 0.00001 -0.00039 0.00033 -0.00005 2.97722 R22 2.89672 0.00006 -0.00018 0.00035 0.00017 2.89689 R23 2.91472 -0.00001 0.00005 -0.00006 -0.00002 2.91471 R24 2.85494 -0.00009 -0.00009 0.00001 -0.00008 2.85487 R25 2.06170 -0.00003 0.00016 -0.00019 -0.00003 2.06167 R26 2.06141 -0.00000 0.00001 -0.00001 -0.00000 2.06141 R27 2.06325 -0.00002 0.00008 -0.00010 -0.00003 2.06323 R28 2.06184 -0.00001 -0.00003 0.00005 0.00002 2.06186 R29 2.59064 0.00003 0.00007 0.00000 0.00008 2.59071 R30 2.03726 -0.00000 -0.00003 0.00002 -0.00000 2.03726 R31 2.78426 0.00003 -0.00001 0.00003 0.00002 2.78428 R32 2.70044 -0.00008 0.00021 -0.00023 -0.00003 2.70042 R33 2.65426 0.00008 -0.00015 0.00022 0.00007 2.65434 R34 2.65257 0.00008 -0.00025 0.00029 0.00005 2.65261 R35 2.61914 -0.00002 0.00003 -0.00013 -0.00010 2.61904 R36 2.04630 -0.00002 0.00003 -0.00005 -0.00002 2.04628 R37 2.65263 0.00006 -0.00019 0.00026 0.00007 2.65270 R38 2.04601 -0.00000 0.00000 0.00002 0.00002 2.04603 R39 2.65013 0.00005 -0.00015 0.00015 -0.00001 2.65012 R40 2.62181 -0.00001 0.00010 -0.00013 -0.00003 2.62178 R41 2.04620 0.00000 -0.00001 0.00004 0.00003 2.04623 R42 2.04406 -0.00001 0.00001 -0.00003 -0.00002 2.04404 R43 2.64319 0.00001 -0.00003 0.00001 -0.00002 2.64317 R44 2.63825 -0.00001 0.00002 0.00005 0.00007 2.63832 R45 2.61600 0.00001 -0.00004 0.00009 0.00005 2.61605 R46 2.04142 0.00000 -0.00002 -0.00000 -0.00002 2.04141 R47 2.61586 0.00004 -0.00014 0.00012 -0.00002 2.61583 R48 2.63115 -0.00005 0.00019 -0.00018 0.00001 2.63116 R49 2.04493 0.00001 -0.00005 0.00005 -0.00000 2.04493 R50 2.61621 0.00001 -0.00006 0.00001 -0.00005 2.61616 R51 2.04566 -0.00001 0.00002 -0.00002 0.00000 2.04566 A1 1.55934 -0.00004 0.00002 0.00002 0.00004 1.55938 A2 1.87490 0.00005 0.00030 -0.00019 0.00011 1.87502 A3 1.90593 0.00007 0.00008 -0.00010 -0.00002 1.90591 A4 2.11414 -0.00007 0.00044 -0.00014 0.00029 2.11443 A5 2.26310 0.00000 -0.00052 0.00025 -0.00028 2.26282 A6 1.79482 -0.00010 -0.00017 0.00021 0.00004 1.79486 A7 1.79315 -0.00008 -0.00011 0.00017 0.00006 1.79321 A8 1.96740 -0.00007 0.00010 -0.00019 -0.00009 1.96730 A9 2.00272 0.00011 0.00017 -0.00022 -0.00005 2.00267 A10 2.12577 -0.00006 -0.00012 0.00008 -0.00003 2.12574 A11 2.15467 -0.00005 -0.00006 0.00014 0.00008 2.15476 A12 1.92815 0.00000 0.00003 -0.00005 -0.00003 1.92812 A13 2.15058 -0.00001 0.00028 -0.00022 0.00006 2.15063 A14 2.20442 0.00001 -0.00029 0.00027 -0.00003 2.20439 A15 1.98716 -0.00000 0.00009 0.00008 0.00017 1.98733 A16 1.89357 0.00001 -0.00055 0.00046 -0.00009 1.89348 A17 1.85281 0.00002 0.00014 0.00011 0.00025 1.85306 A18 1.92747 0.00001 -0.00008 -0.00002 -0.00010 1.92737 A19 1.90778 -0.00002 0.00009 -0.00022 -0.00013 1.90765 A20 1.89160 -0.00001 0.00033 -0.00043 -0.00010 1.89150 A21 1.91518 -0.00002 -0.00015 0.00009 -0.00006 1.91511 A22 1.92524 -0.00004 0.00044 -0.00065 -0.00021 1.92503 A23 1.86562 0.00006 -0.00010 0.00023 0.00013 1.86575 A24 1.90060 0.00002 -0.00010 0.00018 0.00008 1.90067 A25 1.92503 -0.00000 0.00009 0.00004 0.00013 1.92516 A26 1.93213 -0.00001 -0.00017 0.00011 -0.00006 1.93207 A27 1.95980 0.00002 0.00025 -0.00037 -0.00012 1.95968 A28 1.93590 -0.00014 0.00022 -0.00049 -0.00027 1.93564 A29 1.87799 0.00006 -0.00049 0.00070 0.00021 1.87820 A30 1.91321 0.00008 -0.00041 0.00046 0.00004 1.91325 A31 1.89277 -0.00004 0.00014 -0.00012 0.00002 1.89279 A32 1.88172 0.00002 0.00029 -0.00016 0.00013 1.88185 A33 1.93473 0.00004 -0.00016 0.00013 -0.00004 1.93469 A34 1.91936 -0.00003 0.00018 -0.00022 -0.00003 1.91932 A35 1.93320 -0.00001 0.00006 -0.00001 0.00005 1.93325 A36 1.89271 -0.00000 -0.00006 0.00004 -0.00002 1.89270 A37 1.89571 0.00000 -0.00013 0.00011 -0.00002 1.89569 A38 1.88694 0.00001 0.00010 -0.00005 0.00006 1.88699 A39 1.97929 0.00007 0.00004 0.00004 0.00008 1.97937 A40 2.13545 0.00002 0.00052 -0.00008 0.00044 2.13589 A41 2.16822 -0.00009 -0.00057 0.00006 -0.00051 2.16771 A42 1.93074 0.00003 0.00005 -0.00011 -0.00006 1.93068 A43 2.10178 -0.00003 -0.00018 0.00004 -0.00014 2.10164 A44 2.25046 0.00000 0.00012 0.00008 0.00020 2.25066 A45 1.98794 0.00001 -0.00020 0.00023 0.00003 1.98797 A46 2.08994 -0.00000 0.00003 -0.00010 -0.00007 2.08987 A47 2.20518 -0.00001 0.00018 -0.00014 0.00004 2.20522 A48 2.11524 -0.00001 0.00011 -0.00007 0.00004 2.11528 A49 2.09776 0.00000 0.00010 -0.00009 0.00000 2.09776 A50 2.07019 0.00001 -0.00020 0.00016 -0.00004 2.07014 A51 2.11108 0.00001 0.00012 -0.00008 0.00004 2.11113 A52 2.09890 0.00002 -0.00007 0.00021 0.00014 2.09904 A53 2.07308 -0.00003 -0.00005 -0.00013 -0.00017 2.07291 A54 2.09252 -0.00004 0.00017 -0.00018 -0.00001 2.09251 A55 2.09788 -0.00001 0.00011 -0.00013 -0.00002 2.09786 A56 2.09276 0.00004 -0.00028 0.00031 0.00003 2.09279 A57 2.09620 -0.00010 0.00015 -0.00024 -0.00009 2.09611 A58 2.09781 0.00004 0.00022 -0.00012 0.00010 2.09791 A59 2.08917 0.00006 -0.00037 0.00036 -0.00001 2.08916 A60 2.09311 -0.00003 0.00026 -0.00024 0.00002 2.09312 A61 2.09248 0.00004 -0.00028 0.00031 0.00002 2.09250 A62 2.09760 -0.00001 0.00002 -0.00007 -0.00004 2.09756 A63 2.11026 -0.00000 0.00002 -0.00001 0.00000 2.11026 A64 2.08481 0.00001 -0.00008 0.00012 0.00004 2.08485 A65 2.08809 -0.00001 0.00006 -0.00011 -0.00004 2.08805 A66 2.10010 0.00004 0.00000 0.00004 0.00004 2.10013 A67 2.14931 -0.00001 -0.00014 0.00014 -0.00001 2.14930 A68 2.03373 -0.00003 0.00014 -0.00017 -0.00003 2.03371 A69 2.09305 0.00002 -0.00018 0.00017 -0.00002 2.09303 A70 2.09010 0.00000 0.00001 -0.00006 -0.00005 2.09004 A71 2.10004 -0.00003 0.00018 -0.00011 0.00007 2.10011 A72 2.06539 0.00000 -0.00007 0.00008 0.00001 2.06540 A73 2.07121 0.00003 -0.00014 0.00011 -0.00003 2.07119 A74 2.14658 -0.00003 0.00021 -0.00019 0.00002 2.14660 A75 2.05581 0.00001 -0.00010 0.00012 0.00002 2.05583 A76 2.10660 -0.00000 0.00005 -0.00009 -0.00005 2.10656 A77 2.12077 -0.00001 0.00006 -0.00003 0.00003 2.12080 A78 2.08044 -0.00000 0.00000 -0.00004 -0.00004 2.08040 A79 2.11757 -0.00001 0.00008 -0.00004 0.00004 2.11760 A80 2.08518 0.00001 -0.00008 0.00008 0.00000 2.08518 A81 2.08274 -0.00001 -0.00009 0.00007 -0.00002 2.08272 A82 2.04369 -0.00001 0.00015 -0.00018 -0.00003 2.04366 A83 2.15675 0.00002 -0.00006 0.00012 0.00005 2.15680 A84 3.13693 0.00035 0.00072 0.00543 0.00615 3.14308 A85 3.14049 0.00016 0.00113 0.00083 0.00196 3.14245 D1 -0.00145 0.00003 0.00119 -0.00141 -0.00022 -0.00167 D2 3.11797 0.00003 0.00059 -0.00025 0.00035 3.11832 D3 0.00797 -0.00004 -0.00118 0.00121 0.00003 0.00800 D4 -3.11373 -0.00002 -0.00073 0.00053 -0.00020 -3.11392 D5 1.30052 -0.00001 0.00258 -0.00062 0.00196 1.30248 D6 -0.79341 0.00001 0.00252 -0.00048 0.00204 -0.79137 D7 -2.89513 0.00001 0.00254 -0.00039 0.00215 -2.89298 D8 -0.00352 0.00000 -0.00031 0.00023 -0.00008 -0.00360 D9 -3.14067 0.00001 0.00088 0.00023 0.00111 -3.13956 D10 0.00304 -0.00000 0.00023 -0.00006 0.00017 0.00321 D11 -3.12939 0.00001 -0.00038 0.00023 -0.00016 -3.12955 D12 3.13970 -0.00001 -0.00110 -0.00006 -0.00116 3.13854 D13 0.00727 0.00000 -0.00171 0.00023 -0.00148 0.00578 D14 -1.63562 0.00002 0.00151 0.00035 0.00187 -1.63376 D15 2.49384 0.00000 0.00196 -0.00002 0.00195 2.49578 D16 0.46400 0.00000 0.00178 0.00020 0.00198 0.46598 D17 1.51142 0.00002 0.00298 0.00035 0.00333 1.51475 D18 -0.64231 0.00001 0.00343 -0.00002 0.00341 -0.63890 D19 -2.67214 0.00001 0.00324 0.00020 0.00344 -2.66870 D20 0.00299 -0.00000 0.00031 -0.00034 -0.00003 0.00296 D21 3.13746 0.00000 0.00012 -0.00006 0.00006 3.13752 D22 -0.00125 0.00000 -0.00018 0.00031 0.00013 -0.00112 D23 -3.13559 -0.00000 0.00002 0.00002 0.00004 -3.13555 D24 -0.00113 -0.00000 -0.00004 -0.00014 -0.00017 -0.00131 D25 3.13095 -0.00001 0.00060 -0.00044 0.00017 3.13112 D26 -0.00551 -0.00002 -0.00085 0.00120 0.00035 -0.00516 D27 -3.12445 -0.00002 -0.00026 0.00002 -0.00025 -3.12470 D28 0.01199 -0.00002 -0.00009 -0.00024 -0.00033 0.01167 D29 3.13787 -0.00000 0.00027 -0.00058 -0.00031 3.13756 D30 0.94138 0.00003 0.00077 -0.00019 0.00058 0.94196 D31 3.05027 -0.00002 0.00115 -0.00082 0.00033 3.05060 D32 -1.10942 -0.00003 0.00092 -0.00054 0.00038 -1.10904 D33 3.07656 0.00005 0.00005 0.00046 0.00051 3.07707 D34 -1.09773 -0.00000 0.00043 -0.00018 0.00026 -1.09748 D35 1.02577 -0.00001 0.00021 0.00010 0.00031 1.02608 D36 -1.12705 0.00003 0.00047 -0.00022 0.00025 -1.12681 D37 0.98184 -0.00003 0.00085 -0.00086 -0.00001 0.98183 D38 3.10534 -0.00003 0.00062 -0.00058 0.00005 3.10538 D39 -1.08574 -0.00004 0.00065 -0.00031 0.00034 -1.08540 D40 1.06163 -0.00002 0.00046 -0.00034 0.00011 1.06174 D41 3.11592 -0.00004 0.00064 -0.00039 0.00024 3.11616 D42 3.09474 0.00000 0.00064 -0.00014 0.00050 3.09524 D43 -1.04107 0.00002 0.00044 -0.00017 0.00027 -1.04080 D44 1.01322 0.00000 0.00062 -0.00022 0.00041 1.01362 D45 0.97557 0.00000 0.00070 -0.00037 0.00033 0.97590 D46 3.12294 0.00002 0.00051 -0.00040 0.00011 3.12304 D47 -1.10596 0.00000 0.00069 -0.00045 0.00024 -1.10572 D48 -0.01418 -0.00002 -0.00039 -0.00034 -0.00073 -0.01491 D49 3.13805 -0.00003 -0.00002 -0.00109 -0.00111 3.13694 D50 2.06699 -0.00001 -0.00058 -0.00007 -0.00066 2.06633 D51 -1.06397 -0.00002 -0.00021 -0.00083 -0.00104 -1.06501 D52 -2.11149 0.00000 -0.00077 0.00025 -0.00052 -2.11201 D53 1.04074 -0.00001 -0.00040 -0.00051 -0.00090 1.03984 D54 1.03163 -0.00005 -0.00086 0.00096 0.00009 1.03172 D55 3.12446 -0.00005 -0.00092 0.00094 0.00003 3.12448 D56 -1.07406 -0.00006 -0.00063 0.00074 0.00011 -1.07395 D57 -1.12845 0.00006 -0.00102 0.00151 0.00049 -1.12796 D58 0.96438 0.00006 -0.00108 0.00150 0.00042 0.96480 D59 3.04905 0.00004 -0.00079 0.00129 0.00050 3.04955 D60 3.10448 0.00001 -0.00122 0.00152 0.00030 3.10478 D61 -1.08588 0.00002 -0.00127 0.00150 0.00023 -1.08565 D62 0.99880 -0.00000 -0.00099 0.00130 0.00031 0.99911 D63 2.32682 0.00001 -0.00347 0.00029 -0.00318 2.32363 D64 -0.83938 0.00001 -0.00412 0.00157 -0.00255 -0.84193 D65 -1.78235 -0.00000 -0.00329 -0.00020 -0.00349 -1.78583 D66 1.33464 -0.00000 -0.00394 0.00109 -0.00285 1.33179 D67 0.27480 0.00000 -0.00318 -0.00018 -0.00336 0.27144 D68 -2.89140 0.00000 -0.00383 0.00110 -0.00273 -2.89412 D69 -0.01282 0.00004 0.00098 -0.00083 0.00015 -0.01266 D70 -3.13746 0.00003 0.00060 -0.00047 0.00013 -3.13733 D71 3.10671 0.00002 0.00048 -0.00008 0.00040 3.10711 D72 -0.01793 0.00000 0.00009 0.00028 0.00038 -0.01755 D73 2.87082 0.00002 0.00283 0.00195 0.00478 2.87560 D74 -0.27393 0.00002 0.00289 0.00183 0.00472 -0.26922 D75 -0.28862 0.00004 0.00324 0.00157 0.00481 -0.28381 D76 2.84982 0.00004 0.00329 0.00145 0.00474 2.85456 D77 3.12801 0.00000 0.00019 -0.00008 0.00011 3.12812 D78 -0.03030 0.00001 0.00008 0.00032 0.00040 -0.02990 D79 -0.01047 0.00000 0.00014 0.00004 0.00018 -0.01029 D80 3.11441 0.00001 0.00002 0.00044 0.00046 3.11487 D81 -3.12997 -0.00000 -0.00013 0.00002 -0.00012 -3.13009 D82 0.00408 -0.00000 -0.00007 -0.00002 -0.00008 0.00400 D83 0.00854 -0.00000 -0.00008 -0.00010 -0.00018 0.00836 D84 -3.14059 -0.00000 -0.00001 -0.00013 -0.00015 -3.14074 D85 0.00545 0.00000 -0.00010 0.00007 -0.00004 0.00541 D86 3.13815 0.00000 -0.00011 0.00020 0.00008 3.13823 D87 -3.11967 -0.00000 0.00001 -0.00033 -0.00032 -3.11999 D88 0.01302 -0.00001 0.00000 -0.00020 -0.00020 0.01282 D89 3.14078 -0.00001 -0.00004 0.00001 -0.00003 3.14074 D90 0.00167 -0.00001 0.00000 -0.00011 -0.00011 0.00156 D91 0.00805 -0.00001 -0.00003 -0.00012 -0.00015 0.00790 D92 -3.13106 -0.00001 0.00001 -0.00024 -0.00023 -3.13128 D93 3.14052 0.00001 0.00010 -0.00007 0.00003 3.14055 D94 0.00126 0.00001 -0.00005 0.00004 -0.00001 0.00125 D95 -0.00356 0.00001 0.00006 0.00005 0.00011 -0.00346 D96 3.14037 0.00000 -0.00009 0.00016 0.00007 3.14043 D97 -0.00163 -0.00000 -0.00002 0.00006 0.00004 -0.00159 D98 -3.13567 -0.00000 -0.00008 0.00009 0.00001 -3.13566 D99 3.13762 0.00000 0.00013 -0.00005 0.00008 3.13770 D100 0.00358 0.00000 0.00006 -0.00002 0.00005 0.00363 D101 -3.13281 -0.00000 0.00006 -0.00031 -0.00024 -3.13306 D102 0.00917 -0.00000 -0.00009 -0.00020 -0.00029 0.00888 D103 -0.00118 0.00000 -0.00028 0.00040 0.00012 -0.00106 D104 3.14080 0.00001 -0.00044 0.00051 0.00007 3.14088 D105 -0.00763 -0.00000 -0.00042 0.00078 0.00036 -0.00727 D106 3.13356 0.00001 0.00003 0.00018 0.00022 3.13378 D107 -3.13896 -0.00001 -0.00006 0.00005 -0.00001 -3.13897 D108 0.00223 -0.00000 0.00039 -0.00054 -0.00015 0.00208 D109 3.14132 -0.00000 0.00008 -0.00010 -0.00002 3.14131 D110 -0.00025 -0.00000 0.00007 -0.00009 -0.00001 -0.00026 D111 -0.00066 -0.00000 0.00024 -0.00021 0.00003 -0.00063 D112 3.14095 -0.00001 0.00023 -0.00020 0.00003 3.14098 D113 -3.14084 -0.00000 0.00005 -0.00010 -0.00006 -3.14090 D114 0.00040 -0.00000 0.00006 -0.00006 -0.00000 0.00039 D115 0.00074 0.00000 0.00006 -0.00012 -0.00006 0.00067 D116 -3.14121 0.00000 0.00007 -0.00008 -0.00001 -3.14122 D117 0.00025 -0.00000 0.00004 -0.00001 0.00003 0.00028 D118 -3.14073 -0.00000 0.00010 -0.00003 0.00007 -3.14067 D119 -3.14098 0.00000 0.00002 -0.00005 -0.00003 -3.14101 D120 0.00122 0.00000 0.00008 -0.00007 0.00001 0.00123 D121 3.13940 0.00001 0.00017 -0.00023 -0.00006 3.13934 D122 -0.00179 0.00000 -0.00027 0.00035 0.00008 -0.00171 D123 -0.00279 0.00001 0.00011 -0.00021 -0.00010 -0.00288 D124 3.13920 0.00000 -0.00033 0.00037 0.00005 3.13925 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.015700 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-2.002121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938680 8.052879 6.747361 2 9 0 -2.002267 10.801548 2.730156 3 9 0 2.418250 9.301145 -0.063826 4 8 0 1.114336 8.456345 4.479920 5 7 0 1.103817 11.289566 5.068745 6 7 0 2.099203 11.107093 5.977812 7 7 0 2.635512 12.774857 4.549798 8 7 0 -0.479017 7.369949 6.513830 9 7 0 3.726200 4.048589 11.964796 10 6 0 2.990693 12.016256 5.623605 11 6 0 1.446207 12.290217 4.230588 12 6 0 -0.102197 10.475317 5.099273 13 6 0 -0.039602 9.218029 4.173982 14 6 0 -1.338843 8.355209 4.396798 15 6 0 -1.388809 7.123286 3.470053 16 6 0 -1.451073 7.911779 5.836617 17 6 0 -2.154917 7.326997 8.102185 18 6 0 -0.848555 7.035847 7.805292 19 6 0 2.955955 4.555869 11.267088 20 6 0 0.132698 6.407203 8.706842 21 6 0 -0.089211 6.342556 10.092308 22 6 0 0.829736 5.735998 10.933998 23 6 0 2.004961 5.181399 10.403168 24 6 0 2.242164 5.246828 9.022540 25 6 0 1.314415 5.854370 8.188864 26 6 0 0.083342 9.643286 2.706321 27 6 0 1.206025 9.277359 1.956621 28 6 0 1.313119 9.674541 0.634801 29 6 0 0.347735 10.432718 -0.004982 30 6 0 -0.775899 10.805611 0.727847 31 6 0 -0.882038 10.409120 2.050014 32 1 0 3.920247 12.139941 6.158335 33 1 0 0.812566 12.630786 3.426835 34 1 0 0.944613 7.994223 5.321964 35 1 0 -2.198371 8.989375 4.174752 36 1 0 -2.699500 7.144596 9.014543 37 1 0 -0.979864 6.782303 10.523484 38 1 0 0.647713 5.695859 12.000545 39 1 0 3.148185 4.820988 8.609884 40 1 0 1.499532 5.897319 7.124030 41 1 0 1.985694 8.685161 2.413123 42 1 0 0.469416 10.722432 -1.040484 43 1 0 -1.566217 11.397620 0.284262 44 1 0 -0.950219 11.103781 4.829978 45 1 0 -0.226254 10.155861 6.132425 46 1 0 -0.524056 6.478845 3.633911 47 1 0 -2.293279 6.544522 3.667596 48 1 0 -1.402826 7.427632 2.422363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956812 0.000000 3 F 8.754835 5.440452 0.000000 4 O 4.661653 4.274911 4.802032 0.000000 5 N 5.443865 3.918535 5.659050 2.893780 0.000000 6 N 5.941438 5.240485 6.313845 3.200016 1.360327 7 N 7.628759 5.358548 5.779222 4.579127 2.195788 8 N 2.563371 5.330324 7.442395 2.802824 4.467329 9 N 9.363578 12.794388 13.190444 9.070475 10.337511 10 C 7.220017 5.897221 6.328222 4.183503 2.096724 11 C 6.596696 4.044676 5.321787 3.856277 1.349459 12 C 4.077994 3.054408 5.864208 2.437170 1.455473 13 C 4.047778 2.905894 4.899690 1.416098 2.529678 14 C 2.859376 3.033546 5.908274 2.456669 3.876667 15 C 3.742591 3.801762 5.632502 3.010418 5.111447 16 C 1.749953 4.278398 7.191470 2.952711 4.304246 17 C 1.725323 6.399571 9.565295 5.008418 5.960122 18 C 2.553859 6.424061 8.816269 4.114469 5.421675 19 C 8.209978 11.682110 12.296195 8.041824 9.337695 20 C 3.997646 7.719399 9.514372 4.798903 6.165735 21 C 4.715225 8.817238 10.871416 6.116824 7.150693 22 C 6.090716 10.049033 11.669867 7.009737 8.081981 23 C 6.786008 10.320807 11.256157 6.826665 8.159523 24 C 6.315972 9.405541 9.951409 5.675244 7.310472 25 C 5.000019 8.079136 9.011415 4.535038 6.270633 26 C 5.290748 2.385771 3.639034 2.370112 3.054939 27 C 6.452063 3.635196 2.356324 2.655091 3.707390 28 C 7.620430 4.080740 1.359713 4.038373 4.723555 29 C 7.877708 3.624848 2.360287 4.960652 5.200823 30 C 6.963454 2.348028 3.618390 4.813531 4.755096 31 C 5.643289 1.368030 4.072816 3.701794 3.719078 32 H 8.005991 6.972795 7.002146 4.925352 3.137295 33 H 6.786381 3.428522 5.084235 4.315786 2.139993 34 H 4.137047 4.825210 5.734666 0.975398 3.308890 35 H 2.836088 2.325787 6.275025 3.369165 4.122444 36 H 2.454037 7.304311 10.642315 6.068677 6.871340 37 H 4.439643 8.828114 11.401003 6.611562 7.376402 38 H 6.783340 10.910113 12.715422 8.024825 8.918937 39 H 7.138910 9.842025 9.789681 5.865915 7.652555 40 H 4.948338 7.457894 8.005957 3.699771 5.784212 41 H 6.590512 4.525863 2.588787 2.254611 3.822691 42 H 8.910227 4.509235 2.602282 6.002160 6.168208 43 H 7.405578 2.554963 4.515789 5.782733 5.480149 44 H 4.115621 2.367995 6.208494 3.375477 2.076196 45 H 3.486822 3.891859 6.790984 2.723290 2.045920 46 H 4.242825 4.656999 5.504162 2.703806 5.277476 47 H 3.489504 4.368725 6.612185 3.990837 6.001577 48 H 4.631996 3.440549 4.928672 3.409970 5.310473 6 7 8 9 10 6 N 0.000000 7 N 2.260152 0.000000 8 N 4.571737 6.539935 0.000000 9 N 9.397530 11.503023 7.643841 0.000000 10 C 1.321664 1.361870 5.866819 10.209573 0.000000 11 C 2.208840 1.323335 5.755755 11.529994 2.097853 12 C 2.452984 3.617299 3.433115 10.153564 3.495052 13 C 3.375921 4.466374 3.013864 10.079739 4.371975 14 C 4.678955 5.945771 2.488346 10.073541 5.801138 15 C 5.858822 7.021486 3.186400 10.381605 6.910788 16 C 4.778538 6.481174 1.302724 8.904098 6.051562 17 C 6.074506 8.077552 2.309406 7.762425 7.389846 18 C 5.348271 7.461447 1.384216 6.866845 6.656129 19 C 8.463392 10.619625 6.504732 1.156463 9.354544 20 C 5.779594 8.005755 2.471917 5.393569 7.009705 21 C 6.664762 8.917289 3.743393 4.829685 7.851496 22 C 7.417815 9.672868 4.890860 3.507050 8.503626 23 C 7.396385 9.608337 5.107528 2.585460 8.398283 24 C 6.605566 8.765350 4.266860 3.506424 7.611715 25 C 5.752890 7.929769 2.884288 4.830654 6.881810 26 C 4.112065 4.440576 4.470060 11.414482 4.753338 27 C 4.507291 4.582630 5.219745 11.569567 4.912573 28 C 5.587297 5.166032 6.563983 12.878007 5.760733 29 C 6.270267 5.609417 7.249758 13.980225 6.416683 30 C 5.993265 5.488439 6.735689 13.863450 6.294547 31 C 4.980217 4.921259 5.415223 12.648917 5.509218 32 H 2.101325 2.154310 6.498671 9.961055 1.079492 33 H 3.237987 2.145911 6.234913 12.451512 3.153995 34 H 3.384254 5.129313 1.958822 8.211727 4.522630 35 H 5.119071 6.151175 3.324155 10.963425 6.179609 36 H 6.924642 8.949645 3.351849 7.718735 8.222520 37 H 6.989105 9.201444 4.083319 5.630063 8.195633 38 H 8.225667 10.467913 5.846036 3.491684 9.279135 39 H 6.895163 8.944896 4.903798 3.490865 7.791954 40 H 5.367976 7.430858 2.540795 5.639935 6.474274 41 H 4.311107 4.659749 4.961893 10.759257 4.734281 42 H 7.215306 6.336851 8.319034 14.976118 7.241609 43 H 6.777626 6.143786 7.497443 14.780148 7.046753 44 H 3.258298 3.965912 4.122971 11.070242 4.122286 45 H 2.517240 4.189696 2.823236 9.324013 3.750829 46 H 5.813436 7.103625 3.014968 9.663046 6.853850 47 H 6.741517 7.993018 3.474756 10.550229 7.854057 48 H 6.200310 7.030431 4.194861 11.348254 7.113819 11 12 13 14 15 11 C 0.000000 12 C 2.538903 0.000000 13 C 3.413088 1.562323 0.000000 14 C 4.823734 2.552964 1.575478 0.000000 15 C 5.942467 3.942822 2.589175 1.542397 0.000000 16 C 5.490381 2.989126 2.542223 1.510731 2.495240 17 C 7.251959 4.810724 4.845755 3.931043 4.699475 18 C 6.756688 4.439543 4.313089 3.687673 4.369647 19 C 10.564649 9.079323 9.001181 8.948808 9.287753 20 C 7.508129 5.442360 5.336408 4.953447 5.500156 21 C 8.490697 6.481534 6.580075 6.168565 6.793582 22 C 9.395399 7.574540 7.653633 7.368717 7.909297 23 C 9.431237 7.784406 7.699180 7.571696 7.959691 24 C 8.556031 6.944433 6.669738 6.624434 6.894575 25 C 7.556814 5.736333 5.409883 5.260583 5.584330 26 C 3.344702 2.540260 1.532967 2.557237 3.016773 27 C 3.782318 3.608714 2.543973 3.644335 3.696441 28 C 4.448500 4.751407 3.816289 4.788126 4.674181 29 C 4.753630 5.124224 4.369124 5.151335 5.103312 30 C 4.405792 4.435350 3.865022 4.447760 4.631940 31 C 3.703263 3.148097 2.576749 3.151922 3.615250 32 H 3.140010 4.480249 5.306187 6.714553 7.783300 33 H 1.078660 2.877480 3.596016 4.883641 5.931314 34 H 4.460747 2.702079 1.945313 2.490063 3.103702 35 H 4.917482 2.730698 2.170845 1.090990 2.152738 36 H 8.157851 5.759256 5.899594 4.963924 5.697344 37 H 8.707667 6.620477 6.865349 6.335549 7.073499 38 H 10.222298 8.428116 8.610062 8.296717 8.885621 39 H 8.824077 7.406808 7.012359 7.097480 7.232064 40 H 7.017406 5.255782 4.700939 4.640624 4.816332 41 H 4.073163 3.844392 2.736128 3.885406 3.865725 42 H 5.585363 6.171258 5.450962 6.199804 6.062326 43 H 5.044296 5.116476 4.712864 5.120636 5.333917 44 H 2.740393 1.089325 2.194450 2.809505 4.229196 45 H 3.312036 1.088506 2.179418 2.737261 4.199556 46 H 6.165225 4.277504 2.833638 2.183258 1.090849 47 H 6.878498 4.722467 3.533148 2.172849 1.091813 48 H 5.918733 4.259797 2.851679 2.182404 1.091090 16 17 18 19 20 16 C 0.000000 17 C 2.443392 0.000000 18 C 2.237401 1.370947 0.000000 19 C 7.757193 6.619424 5.710396 0.000000 20 C 3.606974 2.538663 1.473378 4.237108 0.000000 21 C 4.735824 3.032631 2.507529 3.720941 1.404614 22 C 5.993279 4.411189 3.780882 2.454478 2.428292 23 C 6.344488 5.215620 4.281412 1.428998 2.808111 24 C 5.558063 4.950603 3.772907 2.454572 2.428165 25 C 4.172998 3.769934 2.494284 3.722395 1.403703 26 C 3.892468 6.284135 5.802299 10.364384 6.817692 27 C 4.896872 7.271025 6.591861 10.584873 7.413185 28 C 6.148738 8.561545 7.940496 11.914078 8.787874 29 C 6.611742 9.035205 8.600594 12.976892 9.599317 30 C 5.910132 8.269420 8.019141 12.808653 9.156194 31 C 4.571529 6.910027 6.671080 11.573469 7.833159 32 H 6.843386 7.990657 7.176748 9.194964 7.328349 33 H 5.761957 7.667793 7.296133 11.457224 8.189852 34 H 2.451729 4.216859 3.209494 7.156275 3.825602 35 H 2.116947 4.264988 4.338098 9.824677 5.713259 36 H 3.499479 1.078071 2.213620 6.615107 2.942749 37 H 4.844013 2.745929 2.733147 4.582644 2.163025 38 H 6.878169 5.070754 4.651294 2.676849 3.408773 39 H 6.196544 5.887336 4.639709 2.677308 3.408613 40 H 3.797571 4.044226 2.697013 4.591905 2.152560 41 H 4.912210 7.166219 6.310997 9.817595 6.945041 42 H 7.673498 10.099728 9.673453 13.988771 10.665127 43 H 6.556904 8.833825 8.723874 13.707008 9.936318 44 H 3.384237 5.140306 5.040924 9.978464 6.185518 45 H 2.573633 3.949958 3.594472 8.237180 4.561678 46 H 2.786499 4.831619 4.220897 8.606609 5.115769 47 H 2.698770 4.505219 4.410120 9.447830 5.594482 48 H 3.448747 5.730284 5.425554 10.270110 6.549335 21 22 23 24 25 21 C 0.000000 22 C 1.385936 0.000000 23 C 2.414638 1.403750 0.000000 24 C 2.789326 2.426502 1.402384 0.000000 25 C 2.414870 2.790105 2.415137 1.387386 0.000000 26 C 8.091811 9.138855 9.101786 7.992745 6.777146 27 C 8.745291 9.657957 9.421218 8.200364 7.111220 28 C 10.124875 11.037175 10.774412 9.530054 8.465079 29 C 10.903010 11.914394 11.775072 10.581988 9.435828 30 C 10.396323 11.508455 11.531555 10.431236 9.195160 31 C 9.046768 10.182996 10.268349 9.220955 7.953340 32 H 8.072272 8.565553 8.373066 7.650793 7.100832 33 H 9.207800 10.192934 10.275427 9.374353 8.297505 34 H 5.152958 6.050429 5.903807 4.788118 3.596503 35 H 6.817014 8.089579 8.423885 7.564790 6.187165 36 H 2.935721 4.257225 5.283406 5.293547 4.296271 37 H 1.082844 2.130242 3.389181 3.871948 3.402238 38 H 2.145377 1.082713 2.158334 3.407700 3.872794 39 H 3.872142 3.407925 2.157017 1.082819 2.146590 40 H 3.396030 3.871758 3.394222 2.139855 1.081658 41 H 8.292341 9.090606 8.724536 7.454683 6.467084 42 H 11.976412 12.976231 12.806955 11.592641 10.468663 43 H 11.132519 12.296805 12.401087 11.344315 10.075137 44 H 7.148617 8.321081 8.652638 7.878628 6.630762 45 H 5.499159 6.611007 6.925521 6.208418 5.010532 46 H 6.474455 7.461625 7.341807 6.181194 4.951519 47 H 6.795266 7.950317 8.105609 7.136503 5.825258 48 H 7.856910 8.960686 8.963917 7.848833 6.565903 26 27 28 29 30 26 C 0.000000 27 C 1.398703 0.000000 28 C 2.409257 1.384351 0.000000 29 C 2.836242 2.432982 1.384240 0.000000 30 C 2.450235 2.788092 2.377387 1.392351 0.000000 31 C 1.396137 2.376891 2.713143 2.394975 1.384412 32 H 5.733369 5.763313 6.586709 7.325567 7.302357 33 H 3.158491 3.682637 4.096998 4.101822 3.624779 34 H 3.209796 3.611137 4.992871 5.888878 5.654200 35 H 2.791076 4.073445 5.033018 5.102556 4.147685 36 H 7.333575 8.343625 9.629216 10.072200 9.261349 37 H 8.391881 9.186651 10.555039 11.222149 10.591652 38 H 10.113520 10.677981 12.060382 12.909706 12.458328 39 H 8.215830 8.239972 9.514535 10.655981 10.646156 40 H 5.962719 6.181661 7.510808 8.527560 8.377354 41 H 2.150096 1.080267 2.143282 3.403542 3.868185 42 H 3.918183 3.407853 2.148602 1.082130 2.164422 43 H 3.415421 3.870092 3.373789 2.162848 1.082518 44 H 2.776907 4.030060 4.976437 5.050925 4.116645 45 H 3.478041 4.501170 5.729328 6.170403 5.471174 46 H 3.353065 3.692988 4.752088 5.443773 5.218192 47 H 4.021781 4.758253 5.656940 5.964969 5.394575 48 H 2.682993 3.231796 3.952256 4.241109 3.830817 31 32 33 34 35 31 C 0.000000 32 H 6.552555 0.000000 33 H 3.114984 4.166497 0.000000 34 H 4.458031 5.171160 5.010656 0.000000 35 H 2.874530 7.162273 4.783827 3.490669 0.000000 36 H 7.903477 8.771115 8.582271 5.257049 5.203644 37 H 9.217540 8.471711 9.369097 5.676985 6.830982 38 H 11.116116 9.293390 11.028549 7.069234 8.954913 39 H 9.513243 7.757141 9.659816 5.073023 8.101327 40 H 7.195405 6.764817 7.712377 2.819996 5.650977 41 H 3.365675 5.450194 4.239316 3.165850 4.549976 42 H 3.387591 8.108055 4.869960 6.938998 6.108949 43 H 2.136144 8.071992 4.129779 6.577676 4.619001 44 H 2.866252 5.153600 2.721758 3.674478 2.541243 45 H 4.142495 4.596816 3.811118 2.588524 3.013704 46 H 4.252521 7.627093 6.298874 2.702384 3.065714 47 H 4.420779 8.724701 6.837168 3.914398 2.498704 48 H 3.049447 8.031092 5.743669 3.773484 2.478467 36 37 38 39 40 36 H 0.000000 37 H 2.316313 0.000000 38 H 4.713691 2.451750 0.000000 39 H 6.305420 4.954736 4.302830 0.000000 40 H 4.770914 4.299638 4.954451 2.466638 0.000000 41 H 8.240336 8.842701 10.131376 7.394800 5.495549 42 H 11.133126 12.302454 13.977362 11.624648 9.539504 43 H 9.777031 11.246627 13.216764 11.610066 9.297018 44 H 6.020442 7.147871 9.122283 8.399886 6.194449 45 H 4.846779 5.588400 7.422282 6.781261 4.700723 46 H 5.841831 6.911300 8.484496 6.402667 4.076029 47 H 5.395827 6.984611 8.877370 7.550252 5.172159 48 H 6.724456 8.137782 9.947126 8.111208 5.733342 41 42 43 44 45 41 H 0.000000 42 H 4.286837 0.000000 43 H 4.950308 2.520840 0.000000 44 H 4.506717 6.051703 4.596664 0.000000 45 H 4.570436 7.228802 6.126865 1.766082 0.000000 46 H 3.557667 6.391008 6.041572 4.796063 4.455525 47 H 4.946276 6.874113 5.960547 4.893035 4.836294 48 H 3.614350 5.133449 4.512092 4.417639 4.753116 46 47 48 46 H 0.000000 47 H 1.770763 0.000000 48 H 1.772084 1.767313 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): 0.2258861 0.0706218 0.0648871 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 3100.9286965802 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.006204 0.000837 -0.000465 Rot= 1.000000 -0.000014 -0.000080 0.000145 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2283 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2954 2790. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82166009 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000091835 -0.000079234 -0.000000769 2 9 0.000014795 -0.000007488 -0.000007457 3 9 0.000021767 -0.000008220 0.000002056 4 8 0.000040106 -0.000055663 0.000073764 5 7 0.000142815 0.000112805 -0.000006369 6 7 -0.000004745 -0.000073942 0.000090006 7 7 0.000016992 0.000106107 -0.000092474 8 7 0.000004635 -0.000014319 -0.000035299 9 7 0.000032407 -0.000060076 0.000156903 10 6 -0.000157228 -0.000091842 -0.000014805 11 6 0.000065097 0.000016988 -0.000033137 12 6 -0.000057881 -0.000031404 0.000025310 13 6 0.000056820 0.000029982 -0.000054442 14 6 -0.000182507 0.000000526 -0.000022634 15 6 0.000047778 -0.000003941 -0.000008740 16 6 0.000122944 0.000067747 0.000019812 17 6 0.000027630 0.000101032 -0.000023368 18 6 -0.000015874 -0.000050464 -0.000022607 19 6 -0.000007717 0.000087047 -0.000282774 20 6 -0.000038704 0.000005915 -0.000012521 21 6 -0.000039551 0.000017560 0.000039631 22 6 -0.000010061 -0.000004443 0.000075091 23 6 -0.000059363 -0.000006103 0.000093203 24 6 0.000104122 -0.000052258 -0.000029310 25 6 0.000050046 0.000000981 -0.000007812 26 6 -0.000056335 0.000047401 0.000004121 27 6 -0.000038225 0.000047275 -0.000000369 28 6 0.000061357 -0.000017374 -0.000000076 29 6 -0.000091232 0.000013548 0.000040299 30 6 0.000018268 0.000002823 -0.000043842 31 6 0.000032913 -0.000021373 0.000047860 32 1 -0.000019046 -0.000006732 -0.000010995 33 1 -0.000013528 -0.000009134 0.000037812 34 1 0.000026948 -0.000015649 0.000025346 35 1 0.000000663 -0.000043175 0.000029474 36 1 0.000004972 0.000024134 -0.000000012 37 1 0.000012774 -0.000027215 -0.000002803 38 1 -0.000016984 0.000007086 -0.000016247 39 1 -0.000013529 0.000005754 -0.000012593 40 1 0.000004404 -0.000006568 0.000014059 41 1 0.000010934 -0.000016286 -0.000018607 42 1 -0.000004219 0.000008889 -0.000013211 43 1 0.000017003 -0.000000304 -0.000006222 44 1 0.000021351 -0.000021747 0.000025781 45 1 -0.000014214 0.000009963 -0.000032632 46 1 -0.000016499 -0.000018227 -0.000009106 47 1 0.000002045 0.000021595 0.000002216 48 1 -0.000012308 0.000008019 0.000018492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282774 RMS 0.000053879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204907 RMS 0.000032820 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.28D-06 DEPred=-2.00D-06 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.8433D-01 4.8564D-02 Trust test= 6.42D-01 RLast= 1.62D-02 DXMaxT set to 3.47D-01 ITU= 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00122 0.00232 0.00279 0.00670 0.00823 Eigenvalues --- 0.00953 0.01040 0.01258 0.01538 0.01569 Eigenvalues --- 0.01700 0.01761 0.01849 0.01923 0.02049 Eigenvalues --- 0.02057 0.02116 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02161 0.02176 0.02188 0.02195 Eigenvalues --- 0.02201 0.02228 0.02235 0.02254 0.02268 Eigenvalues --- 0.02284 0.02329 0.02408 0.02480 0.02522 Eigenvalues --- 0.02719 0.03584 0.04296 0.04449 0.05026 Eigenvalues --- 0.05386 0.05473 0.05553 0.05630 0.05947 Eigenvalues --- 0.06873 0.07915 0.08302 0.09700 0.12844 Eigenvalues --- 0.15617 0.15892 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16019 0.16040 0.16156 0.16312 0.17794 Eigenvalues --- 0.18251 0.19325 0.20803 0.22037 0.22178 Eigenvalues --- 0.22448 0.22931 0.23194 0.23606 0.23755 Eigenvalues --- 0.24173 0.24256 0.24656 0.24967 0.24999 Eigenvalues --- 0.25003 0.25011 0.25422 0.25500 0.25697 Eigenvalues --- 0.26425 0.26902 0.28326 0.28793 0.29316 Eigenvalues --- 0.29801 0.32234 0.34025 0.34574 0.34727 Eigenvalues --- 0.34763 0.34815 0.34998 0.35115 0.35478 Eigenvalues --- 0.35613 0.35645 0.35671 0.35698 0.35747 Eigenvalues --- 0.35812 0.35952 0.36127 0.36238 0.36817 Eigenvalues --- 0.37207 0.37763 0.41204 0.41549 0.42161 Eigenvalues --- 0.42372 0.42776 0.43768 0.45182 0.45928 Eigenvalues --- 0.46186 0.46408 0.46585 0.46822 0.47022 Eigenvalues --- 0.47951 0.48124 0.48365 0.49282 0.50646 Eigenvalues --- 0.51339 0.51862 0.53417 0.53843 0.59024 Eigenvalues --- 0.64160 0.65134 1.31467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.09977021D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96048 0.21477 0.08839 -0.11400 -0.10158 RFO-DIIS coefs: -0.01087 -0.00440 -0.00770 -0.02510 Iteration 1 RMS(Cart)= 0.00204308 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30693 0.00004 -0.00029 0.00017 -0.00012 3.30681 R2 3.26039 -0.00003 -0.00000 -0.00006 -0.00006 3.26033 R3 2.58520 -0.00002 0.00002 -0.00001 0.00001 2.58521 R4 2.56949 0.00002 0.00014 -0.00011 0.00002 2.56951 R5 2.67604 0.00011 0.00001 0.00007 0.00008 2.67612 R6 1.84324 0.00002 0.00003 -0.00004 -0.00001 1.84322 R7 2.57065 -0.00006 0.00003 -0.00010 -0.00007 2.57058 R8 2.55011 0.00003 -0.00009 0.00012 0.00004 2.55014 R9 2.75045 0.00006 -0.00005 0.00011 0.00005 2.75050 R10 2.49758 -0.00004 0.00006 -0.00006 -0.00000 2.49758 R11 2.57356 0.00008 -0.00008 0.00011 0.00003 2.57360 R12 2.50074 -0.00006 0.00010 -0.00013 -0.00003 2.50071 R13 2.46179 -0.00001 0.00008 -0.00002 0.00006 2.46185 R14 2.61579 0.00000 -0.00002 0.00002 -0.00000 2.61579 R15 2.18540 0.00014 -0.00004 0.00007 0.00004 2.18543 R16 2.03994 -0.00002 0.00003 -0.00005 -0.00002 2.03992 R17 2.03837 -0.00002 0.00004 -0.00006 -0.00003 2.03835 R18 2.95236 -0.00000 -0.00011 0.00012 0.00001 2.95238 R19 2.05853 -0.00004 0.00004 -0.00009 -0.00005 2.05847 R20 2.05698 -0.00003 0.00007 -0.00009 -0.00003 2.05695 R21 2.97722 0.00008 -0.00022 0.00035 0.00013 2.97735 R22 2.89689 0.00001 -0.00000 0.00010 0.00010 2.89699 R23 2.91471 -0.00001 0.00001 -0.00003 -0.00002 2.91469 R24 2.85487 -0.00005 -0.00002 -0.00005 -0.00007 2.85480 R25 2.06167 -0.00003 0.00005 -0.00011 -0.00006 2.06161 R26 2.06141 -0.00000 0.00001 -0.00001 -0.00000 2.06140 R27 2.06323 -0.00001 0.00002 -0.00005 -0.00003 2.06320 R28 2.06186 -0.00002 0.00000 -0.00001 -0.00001 2.06186 R29 2.59071 0.00001 0.00004 0.00000 0.00005 2.59076 R30 2.03726 -0.00001 -0.00000 -0.00001 -0.00001 2.03725 R31 2.78428 0.00003 -0.00002 0.00006 0.00005 2.78433 R32 2.70042 -0.00007 0.00006 -0.00015 -0.00009 2.70032 R33 2.65434 0.00005 -0.00003 0.00012 0.00009 2.65443 R34 2.65261 0.00008 -0.00007 0.00017 0.00010 2.65272 R35 2.61904 0.00001 -0.00002 -0.00003 -0.00005 2.61899 R36 2.04628 -0.00002 0.00001 -0.00004 -0.00004 2.04624 R37 2.65270 0.00005 -0.00004 0.00013 0.00009 2.65279 R38 2.04603 -0.00001 0.00001 -0.00001 -0.00000 2.04603 R39 2.65012 0.00003 -0.00005 0.00008 0.00002 2.65015 R40 2.62178 0.00001 0.00002 -0.00003 -0.00001 2.62177 R41 2.04623 -0.00001 0.00001 0.00000 0.00001 2.04624 R42 2.04404 -0.00001 -0.00000 -0.00003 -0.00003 2.04401 R43 2.64317 0.00001 -0.00001 0.00000 -0.00001 2.64316 R44 2.63832 -0.00005 0.00004 -0.00004 -0.00000 2.63831 R45 2.61605 -0.00000 -0.00001 0.00003 0.00002 2.61606 R46 2.04141 0.00001 -0.00002 0.00002 0.00000 2.04141 R47 2.61583 0.00004 -0.00008 0.00010 0.00002 2.61585 R48 2.63116 -0.00005 0.00008 -0.00011 -0.00004 2.63112 R49 2.04493 0.00001 -0.00002 0.00004 0.00001 2.04494 R50 2.61616 0.00003 -0.00004 0.00003 -0.00001 2.61615 R51 2.04566 -0.00001 0.00001 -0.00002 -0.00001 2.04565 A1 1.55938 -0.00004 0.00006 -0.00008 -0.00001 1.55937 A2 1.87502 0.00005 -0.00004 0.00020 0.00016 1.87517 A3 1.90591 0.00008 -0.00009 0.00019 0.00010 1.90601 A4 2.11443 -0.00008 0.00042 -0.00033 0.00008 2.11452 A5 2.26282 -0.00000 -0.00033 0.00014 -0.00019 2.26263 A6 1.79486 -0.00012 0.00019 -0.00034 -0.00014 1.79472 A7 1.79321 -0.00010 0.00016 -0.00026 -0.00010 1.79311 A8 1.96730 -0.00003 -0.00000 -0.00008 -0.00008 1.96722 A9 2.00267 0.00013 -0.00023 0.00038 0.00015 2.00282 A10 2.12574 -0.00007 0.00010 -0.00021 -0.00011 2.12562 A11 2.15476 -0.00006 0.00013 -0.00017 -0.00003 2.15472 A12 1.92812 0.00001 -0.00003 0.00003 -0.00001 1.92811 A13 2.15063 -0.00003 0.00010 -0.00014 -0.00004 2.15059 A14 2.20439 0.00002 -0.00007 0.00012 0.00005 2.20444 A15 1.98733 -0.00003 0.00001 0.00004 0.00005 1.98738 A16 1.89348 0.00001 -0.00033 0.00024 -0.00008 1.89340 A17 1.85306 0.00002 0.00023 0.00001 0.00024 1.85330 A18 1.92737 0.00002 -0.00007 0.00005 -0.00002 1.92735 A19 1.90765 0.00000 0.00009 -0.00015 -0.00006 1.90759 A20 1.89150 -0.00001 0.00008 -0.00020 -0.00012 1.89138 A21 1.91511 -0.00001 -0.00005 0.00000 -0.00005 1.91506 A22 1.92503 -0.00002 0.00004 -0.00012 -0.00008 1.92495 A23 1.86575 0.00004 0.00003 0.00017 0.00020 1.86595 A24 1.90067 0.00001 -0.00002 0.00001 -0.00001 1.90066 A25 1.92516 -0.00004 0.00005 -0.00013 -0.00008 1.92508 A26 1.93207 0.00001 -0.00005 0.00008 0.00003 1.93210 A27 1.95968 0.00002 0.00006 -0.00009 -0.00004 1.95964 A28 1.93564 -0.00008 0.00006 -0.00033 -0.00027 1.93536 A29 1.87820 0.00004 -0.00018 0.00047 0.00029 1.87848 A30 1.91325 0.00004 -0.00015 0.00022 0.00007 1.91332 A31 1.89279 -0.00003 0.00004 -0.00007 -0.00003 1.89276 A32 1.88185 0.00000 0.00018 -0.00019 -0.00001 1.88184 A33 1.93469 0.00005 -0.00008 0.00021 0.00013 1.93482 A34 1.91932 -0.00003 0.00005 -0.00018 -0.00013 1.91919 A35 1.93325 -0.00002 0.00006 -0.00008 -0.00001 1.93324 A36 1.89270 -0.00001 -0.00003 0.00002 -0.00002 1.89268 A37 1.89569 0.00000 -0.00005 0.00009 0.00004 1.89573 A38 1.88699 0.00001 0.00005 -0.00006 -0.00001 1.88698 A39 1.97937 0.00004 0.00001 0.00007 0.00008 1.97945 A40 2.13589 -0.00004 0.00036 -0.00019 0.00017 2.13606 A41 2.16771 -0.00000 -0.00037 0.00012 -0.00026 2.16745 A42 1.93068 0.00004 -0.00004 0.00007 0.00003 1.93071 A43 2.10164 -0.00003 -0.00010 -0.00004 -0.00014 2.10151 A44 2.25066 -0.00002 0.00013 -0.00003 0.00010 2.25076 A45 1.98797 -0.00001 -0.00004 0.00003 -0.00000 1.98797 A46 2.08987 0.00002 -0.00002 0.00002 -0.00000 2.08987 A47 2.20522 -0.00001 0.00006 -0.00005 0.00001 2.20523 A48 2.11528 -0.00000 0.00003 -0.00003 0.00001 2.11528 A49 2.09776 0.00001 0.00003 -0.00002 0.00002 2.09778 A50 2.07014 -0.00000 -0.00006 0.00004 -0.00002 2.07012 A51 2.11113 -0.00000 0.00004 -0.00002 0.00001 2.11114 A52 2.09904 0.00001 0.00003 0.00009 0.00011 2.09915 A53 2.07291 -0.00001 -0.00006 -0.00006 -0.00012 2.07279 A54 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0.00003 0.00013 -0.01016 D80 3.11487 0.00001 0.00014 0.00029 0.00044 3.11531 D81 -3.13009 -0.00000 -0.00009 -0.00004 -0.00014 -3.13023 D82 0.00400 -0.00000 -0.00007 -0.00005 -0.00012 0.00387 D83 0.00836 -0.00000 -0.00009 -0.00005 -0.00014 0.00822 D84 -3.14074 -0.00000 -0.00006 -0.00006 -0.00012 -3.14086 D85 0.00541 0.00000 -0.00006 0.00004 -0.00001 0.00540 D86 3.13823 0.00000 -0.00001 0.00009 0.00008 3.13831 D87 -3.11999 -0.00001 -0.00010 -0.00022 -0.00032 -3.12031 D88 0.01282 -0.00001 -0.00004 -0.00017 -0.00022 0.01261 D89 3.14074 -0.00000 0.00003 -0.00011 -0.00008 3.14066 D90 0.00156 -0.00000 -0.00001 -0.00009 -0.00010 0.00146 D91 0.00790 -0.00000 -0.00002 -0.00016 -0.00018 0.00772 D92 -3.13128 -0.00000 -0.00006 -0.00014 -0.00020 -3.13148 D93 3.14055 0.00000 -0.00001 0.00009 0.00007 3.14062 D94 0.00125 0.00000 -0.00004 0.00010 0.00006 0.00131 D95 -0.00346 0.00000 0.00002 0.00007 0.00010 -0.00336 D96 3.14043 0.00000 -0.00000 0.00008 0.00008 3.14051 D97 -0.00159 -0.00000 0.00003 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0.00012 0.00009 0.00076 D116 -3.14122 0.00000 0.00003 -0.00002 0.00002 -3.14120 D117 0.00028 -0.00000 0.00006 -0.00014 -0.00008 0.00020 D118 -3.14067 -0.00001 0.00010 -0.00019 -0.00009 -3.14076 D119 -3.14101 0.00000 -0.00001 0.00000 -0.00000 -3.14101 D120 0.00123 -0.00000 0.00003 -0.00005 -0.00002 0.00121 D121 3.13934 0.00000 0.00007 -0.00014 -0.00006 3.13928 D122 -0.00171 -0.00000 -0.00009 0.00010 0.00001 -0.00170 D123 -0.00288 0.00000 0.00004 -0.00008 -0.00005 -0.00293 D124 3.13925 -0.00000 -0.00012 0.00015 0.00002 3.13927 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010602 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-9.160770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938049 8.055241 6.748563 2 9 0 -2.001474 10.801700 2.729970 3 9 0 2.418919 9.299611 -0.063299 4 8 0 1.114298 8.456107 4.480917 5 7 0 1.103594 11.290344 5.067805 6 7 0 2.100249 11.107782 5.975409 7 7 0 2.633170 12.777647 4.548387 8 7 0 -0.479192 7.369672 6.513885 9 7 0 3.723676 4.045530 11.965519 10 6 0 2.990398 12.018141 5.620898 11 6 0 1.443898 12.292254 4.230272 12 6 0 -0.102026 10.475498 5.099288 13 6 0 -0.039430 9.217936 4.174358 14 6 0 -1.338894 8.355332 4.397193 15 6 0 -1.388747 7.123088 3.470884 16 6 0 -1.451075 7.912504 5.837163 17 6 0 -2.153943 7.330137 8.103566 18 6 0 -0.848286 7.036656 7.805753 19 6 0 2.955763 4.553900 11.266005 20 6 0 0.132777 6.407139 8.706940 21 6 0 -0.090180 6.339748 10.092157 22 6 0 0.828645 5.732539 10.933468 23 6 0 2.004838 5.180002 10.402503 24 6 0 2.243083 5.248015 9.022166 25 6 0 1.315408 5.856196 8.188886 26 6 0 0.083822 9.642898 2.706581 27 6 0 1.206491 9.276592 1.957051 28 6 0 1.313784 9.673416 0.635130 29 6 0 0.348554 10.431576 -0.004926 30 6 0 -0.775027 10.804912 0.727722 31 6 0 -0.881322 10.408774 2.049978 32 1 0 3.920543 12.142042 6.154524 33 1 0 0.808804 12.633094 3.427800 34 1 0 0.943895 7.993274 5.322427 35 1 0 -2.198456 8.989311 4.174901 36 1 0 -2.698067 7.149493 9.016542 37 1 0 -0.981677 6.777573 10.523493 38 1 0 0.645708 5.690248 11.999774 39 1 0 3.149783 4.823726 8.609395 40 1 0 1.501331 5.901131 7.124290 41 1 0 1.985972 8.684268 2.413713 42 1 0 0.470354 10.721002 -1.040502 43 1 0 -1.565155 11.396997 0.283914 44 1 0 -0.950429 11.103507 4.830242 45 1 0 -0.225602 10.156267 6.132552 46 1 0 -0.524276 6.478409 3.635271 47 1 0 -2.293461 6.544709 3.668346 48 1 0 -1.402348 7.427072 2.423086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956742 0.000000 3 F 8.754829 5.440450 0.000000 4 O 4.660947 4.275004 4.802440 0.000000 5 N 5.442951 3.917358 5.658739 2.894383 0.000000 6 N 5.941399 5.239342 6.311658 3.199529 1.360293 7 N 7.627606 5.356392 5.780163 4.581182 2.195784 8 N 2.563407 5.330494 7.441980 2.802233 4.468560 9 N 9.363386 12.795255 13.190915 9.070905 10.340726 10 C 7.219604 5.895420 6.326696 4.184183 2.096575 11 C 6.595115 4.042679 5.323658 3.858430 1.349479 12 C 4.076859 3.054174 5.864314 2.437164 1.455502 13 C 4.047269 2.905887 4.899784 1.416139 2.529749 14 C 2.859422 3.033704 5.908368 2.456689 3.876824 15 C 3.743317 3.802179 5.632586 3.010373 5.111550 16 C 1.749891 4.278439 7.191409 2.952295 4.304422 17 C 1.725291 6.399260 9.564913 5.007274 5.959080 18 C 2.553875 6.424093 8.815757 4.113528 5.422182 19 C 8.209975 11.682170 12.294840 8.040872 9.339587 20 C 3.997682 7.719545 9.513671 4.798013 6.166967 21 C 4.715177 8.818382 10.871507 6.116842 7.153853 22 C 6.090679 10.050042 11.669699 7.009625 8.085221 23 C 6.786045 10.320939 11.255028 6.825767 8.161343 24 C 6.316163 9.404861 9.949473 5.673530 7.310619 25 C 5.000223 8.078334 9.009628 4.533102 6.270245 26 C 5.290555 2.385755 3.639060 2.370363 3.054405 27 C 6.451937 3.635162 2.356338 2.655484 3.707098 28 C 7.620409 4.080725 1.359726 4.038776 4.723055 29 C 7.877711 3.624814 2.360331 4.961011 5.200016 30 C 6.963467 2.348016 3.618415 4.813824 4.754070 31 C 5.643221 1.368036 4.072809 3.702009 3.718109 32 H 8.005943 6.970967 6.999687 4.925656 3.137125 33 H 6.784034 3.426170 5.088453 4.318519 2.139976 34 H 4.136084 4.825276 5.734828 0.975392 3.310741 35 H 2.836057 2.326238 6.275251 3.369317 4.122568 36 H 2.453915 7.303755 10.641901 6.067393 6.869628 37 H 4.439586 8.830209 11.401969 6.612360 7.380921 38 H 6.783195 10.911635 12.715719 8.025133 8.923168 39 H 7.139123 9.840694 9.786896 5.863592 7.651594 40 H 4.948683 7.456223 8.003316 3.696636 5.781949 41 H 6.590340 4.525844 2.588760 2.255040 3.822882 42 H 8.910276 4.509202 2.602341 6.002539 6.167378 43 H 7.405664 2.554984 4.515797 5.783005 5.478979 44 H 4.113699 2.367895 6.209129 3.375479 2.076140 45 H 3.485850 3.892027 6.790870 2.722824 2.046113 46 H 4.243264 4.657524 5.504634 2.703947 5.277957 47 H 3.490693 4.368956 6.612200 3.990807 6.001627 48 H 4.632788 3.441111 4.928549 3.409852 5.310288 6 7 8 9 10 6 N 0.000000 7 N 2.260275 0.000000 8 N 4.573504 6.541878 0.000000 9 N 9.401720 11.508819 7.644235 0.000000 10 C 1.321664 1.361889 5.868879 10.215402 0.000000 11 C 2.208908 1.323318 5.757168 11.534292 2.097770 12 C 2.453037 3.617275 3.433583 10.155078 3.494983 13 C 3.375431 4.467016 3.013778 10.080523 4.371897 14 C 4.679151 5.946177 2.488172 10.073906 5.801413 15 C 5.858628 7.022169 3.185585 10.381092 6.910934 16 C 4.779207 6.481636 1.302757 8.904397 6.052247 17 C 6.074356 8.076578 2.309423 7.762070 7.389537 18 C 5.349588 7.462570 1.384215 6.866828 6.657648 19 C 8.466149 10.623581 6.504624 1.156482 9.358596 20 C 5.781717 8.008052 2.471936 5.393522 7.012346 21 C 6.669314 8.921690 3.743809 4.828915 7.856606 22 C 7.422436 9.677764 4.891151 3.506042 8.509134 23 C 7.399111 9.611955 5.107485 2.585431 8.402096 24 C 6.606058 8.767110 4.266577 3.507343 7.613258 25 C 5.752791 7.930713 2.883891 4.831276 6.882566 26 C 4.110608 4.440504 4.469911 11.415209 4.752179 27 C 4.505470 4.583429 5.219445 11.570205 4.911434 28 C 5.585205 5.166296 6.563670 12.878603 5.759049 29 C 6.268181 5.608581 7.249504 13.980865 6.414547 30 C 5.991424 5.486800 6.735583 13.864186 6.292338 31 C 4.978693 4.919884 5.415193 12.649697 5.507426 32 H 2.101249 2.154298 6.500948 9.967946 1.079481 33 H 3.238012 2.145908 6.235901 12.455336 3.153918 34 H 3.385809 5.132545 1.957965 8.212341 4.525131 35 H 5.119436 6.151064 3.324146 10.963866 6.179719 36 H 6.923899 8.947770 3.351891 7.718150 8.221481 37 H 6.995288 9.207057 4.084119 5.628840 8.202217 38 H 8.231546 10.473987 5.846439 3.490008 9.286004 39 H 6.894111 8.945587 4.903311 3.492637 7.792055 40 H 5.365430 7.429859 2.540016 5.640884 6.472659 41 H 4.309543 4.661700 4.961513 10.759857 4.733879 42 H 7.213124 6.335869 8.318763 14.976736 7.239298 43 H 6.775836 6.141486 7.497413 14.780924 7.044308 44 H 3.258537 3.965396 4.122893 11.071336 4.122112 45 H 2.517868 4.189724 2.823974 9.325310 3.751136 46 H 5.813387 7.105184 3.013769 9.662144 6.854507 47 H 6.741578 7.993478 3.474080 10.549641 7.854303 48 H 6.199582 7.030716 4.194061 11.347642 7.113377 11 12 13 14 15 11 C 0.000000 12 C 2.538833 0.000000 13 C 3.413916 1.562331 0.000000 14 C 4.824018 2.553015 1.575547 0.000000 15 C 5.943133 3.942842 2.589193 1.542387 0.000000 16 C 5.490462 2.988867 2.542010 1.510694 2.495263 17 C 7.250481 4.809297 4.844959 3.930970 4.700014 18 C 6.757181 4.439312 4.312686 3.687531 4.369286 19 C 10.567374 9.079856 9.000882 8.948494 9.286517 20 C 7.509606 5.442595 5.336154 4.953302 5.499446 21 C 8.493964 6.483310 6.580797 6.168832 6.792728 22 C 9.399002 7.576244 7.654223 7.368865 7.908263 23 C 9.433728 7.784937 7.698944 7.571460 7.958602 24 C 8.557000 6.943708 6.668687 6.623923 6.893680 25 C 7.557114 5.735214 5.408634 5.260032 5.583638 26 C 3.345225 2.540238 1.533020 2.557365 3.016962 27 C 3.783929 3.608773 2.544053 3.644447 3.696556 28 C 4.449752 4.751480 3.816384 4.788232 4.674329 29 C 4.753820 5.124251 4.369195 5.151399 5.103485 30 C 4.404960 4.435316 3.865086 4.447853 4.632215 31 C 3.702409 3.148022 2.576794 3.152049 3.615547 32 H 3.139917 4.480174 5.305926 6.714839 7.783340 33 H 1.078647 2.877274 3.597243 4.883808 5.932222 34 H 4.463635 2.702809 1.945453 2.489632 3.102685 35 H 4.917240 2.730982 2.171098 1.090958 2.152685 36 H 8.155504 5.757309 5.898606 4.963847 5.698187 37 H 8.712047 6.623476 6.866930 6.336283 7.072791 38 H 10.226865 8.430566 8.611106 8.297022 8.884481 39 H 8.824153 7.405244 7.010686 7.096697 7.231156 40 H 7.016059 5.253210 4.698642 4.639724 4.815922 41 H 4.075696 3.844549 2.736225 3.885502 3.865699 42 H 5.585488 6.171297 5.451041 6.199863 6.062495 43 H 5.042780 5.116418 4.712929 5.120741 5.334247 44 H 2.739687 1.089298 2.194421 2.809075 4.228914 45 H 3.311849 1.088492 2.179369 2.737564 4.199709 46 H 6.166728 4.277659 2.833849 2.183339 1.090847 47 H 6.878801 4.722403 3.533107 2.172734 1.091797 48 H 5.919210 4.259789 2.851612 2.182382 1.091087 16 17 18 19 20 16 C 0.000000 17 C 2.443309 0.000000 18 C 2.237367 1.370972 0.000000 19 C 7.757111 6.619487 5.710360 0.000000 20 C 3.606984 2.538716 1.473403 4.237045 0.000000 21 C 4.736093 3.032241 2.507598 3.720879 1.404663 22 C 5.993471 4.410952 3.780929 2.454465 2.428321 23 C 6.344464 5.215712 4.281424 1.428950 2.808096 24 C 5.557927 4.951050 3.772991 2.454490 2.428235 25 C 4.172821 3.770435 2.494364 3.722284 1.403757 26 C 3.892392 6.283621 5.801972 10.363864 6.817393 27 C 4.896800 7.270546 6.591413 10.583968 7.412666 28 C 6.148691 8.561169 7.940081 11.913062 8.787347 29 C 6.611685 9.034879 8.600268 12.976073 9.598920 30 C 5.910114 8.269131 8.018955 12.808175 9.156006 31 C 4.571515 6.909666 6.670923 11.573155 7.833047 32 H 6.844267 7.990781 7.178668 9.199888 7.331516 33 H 5.761601 7.665638 7.296063 11.459505 8.190779 34 H 2.450991 4.215576 3.208417 7.155629 3.824744 35 H 2.116886 4.264885 4.338076 9.824591 5.713287 36 H 3.499375 1.078067 2.213691 6.615359 2.942893 37 H 4.844594 2.745102 2.733318 4.582518 2.163121 38 H 6.878423 5.070278 4.651306 2.676950 3.408781 39 H 6.196266 5.887909 4.639769 2.677317 3.408670 40 H 3.797238 4.045006 2.697130 4.591754 2.152618 41 H 4.912120 7.165682 6.310447 9.816492 6.944377 42 H 7.673449 10.099449 9.673130 13.987870 10.664708 43 H 6.556926 8.833628 8.723792 13.706677 9.936249 44 H 3.383347 5.138231 5.040177 9.978714 6.185306 45 H 2.573618 3.948468 3.594344 8.237714 4.562003 46 H 2.786380 4.831864 4.220135 8.604795 5.114550 47 H 2.698934 4.506389 4.410066 9.446803 5.594014 48 H 3.448759 5.730806 5.425174 10.268664 6.548565 21 22 23 24 25 21 C 0.000000 22 C 1.385910 0.000000 23 C 2.414627 1.403798 0.000000 24 C 2.789423 2.426618 1.402397 0.000000 25 C 2.414942 2.790155 2.415088 1.387379 0.000000 26 C 8.092454 9.139329 9.101371 7.991496 6.775808 27 C 8.745648 9.658112 9.420459 8.198768 7.109622 28 C 10.125207 11.037284 10.773574 9.528386 8.463474 29 C 10.903514 11.914692 11.774416 10.580497 9.434376 30 C 10.397084 11.509039 11.531203 10.430047 9.193947 31 C 9.047625 10.183691 10.268137 9.219910 7.952218 32 H 8.078210 8.572040 8.377664 7.652768 7.101917 33 H 9.210214 10.195740 10.277430 9.375152 8.297646 34 H 5.153037 6.050454 5.903158 4.786691 3.594678 35 H 6.817546 8.090002 8.423867 7.564426 6.186738 36 H 2.934912 4.256767 5.283663 5.294394 4.297163 37 H 1.082824 2.130127 3.389121 3.872029 3.402341 38 H 2.145317 1.082711 2.158440 3.407834 3.872843 39 H 3.872243 3.408070 2.157097 1.082823 2.146568 40 H 3.396105 3.871792 3.394146 2.139787 1.081643 41 H 8.292508 9.090564 8.723589 7.452892 6.465313 42 H 11.976881 12.976482 12.806236 11.591093 10.467189 43 H 11.133416 12.297535 12.400876 11.343267 10.074061 44 H 7.149908 8.322366 8.652838 7.877661 6.629388 45 H 5.501148 6.612836 6.926078 6.207673 5.009374 46 H 6.472947 7.459919 7.340143 6.179868 4.950453 47 H 6.794249 7.949162 8.104731 7.136178 5.825227 48 H 7.856126 8.959653 8.962663 7.847631 6.564929 26 27 28 29 30 26 C 0.000000 27 C 1.398700 0.000000 28 C 2.409284 1.384362 0.000000 29 C 2.836259 2.432981 1.384249 0.000000 30 C 2.450261 2.788086 2.377391 1.392331 0.000000 31 C 1.396136 2.376854 2.713123 2.394941 1.384408 32 H 5.731881 5.761568 6.584301 7.322815 7.299758 33 H 3.160226 3.686105 4.100452 4.103915 3.625078 34 H 3.209927 3.611317 4.993040 5.889009 5.654318 35 H 2.791404 4.073703 5.033271 5.102778 4.147964 36 H 7.332910 8.343052 9.628769 10.071784 9.260923 37 H 8.393419 9.187878 10.556267 11.223584 10.593361 38 H 10.114475 10.678606 12.060974 12.910512 12.459431 39 H 8.213875 8.237601 9.512060 10.653702 10.644223 40 H 5.960394 6.179079 7.508296 8.525229 8.375258 41 H 2.150097 1.080267 2.143270 3.403532 3.868179 42 H 3.918207 3.407865 2.148616 1.082137 2.164401 43 H 3.415451 3.870081 3.373777 2.162810 1.082513 44 H 2.777227 4.030527 4.977026 5.051504 4.117110 45 H 3.478012 4.501058 5.729267 6.170420 5.471270 46 H 3.353542 3.693481 4.752619 5.444299 5.218750 47 H 4.021846 4.758296 5.656980 5.964973 5.394649 48 H 2.683087 3.231711 3.952243 4.241220 3.831135 31 32 33 34 35 31 C 0.000000 32 H 6.550528 0.000000 33 H 3.114887 4.166422 0.000000 34 H 4.458136 5.173500 5.013561 0.000000 35 H 2.874894 7.162456 4.783193 3.490455 0.000000 36 H 7.902941 8.770558 8.579164 5.255695 5.203462 37 H 9.219335 8.479221 9.372396 5.677750 6.832054 38 H 11.117318 9.301460 11.032156 7.069641 8.955542 39 H 9.511494 7.757462 9.659987 5.071108 8.100648 40 H 7.193366 6.763283 7.711223 2.816826 5.650148 41 H 3.365649 5.449077 4.243504 3.166073 4.550195 42 H 3.387563 8.105032 4.871998 6.939135 6.109152 43 H 2.136164 8.069203 4.128878 6.577786 4.619286 44 H 2.866582 5.153509 2.720547 3.674815 2.541037 45 H 4.142600 4.597207 3.810558 2.588931 3.014355 46 H 4.253047 7.627568 6.300818 2.701265 3.065732 47 H 4.420888 8.724969 6.837423 3.913413 2.498340 48 H 3.049791 8.030427 5.744677 3.772481 2.478555 36 37 38 39 40 36 H 0.000000 37 H 2.314135 0.000000 38 H 4.712738 2.451543 0.000000 39 H 6.306529 4.954821 4.303014 0.000000 40 H 4.772208 4.299774 4.954484 2.466522 0.000000 41 H 8.239727 8.843696 10.131784 7.392207 5.492747 42 H 11.132775 12.303861 13.978127 11.622293 9.537185 43 H 9.776685 11.248489 13.218029 11.608280 9.295086 44 H 6.017771 7.150371 9.124321 8.398178 6.191809 45 H 4.844705 5.591743 7.424877 6.779673 4.698087 46 H 5.842413 6.909871 8.482627 6.401452 4.075486 47 H 5.397469 6.983412 8.875896 7.550143 5.172832 48 H 6.725295 8.137285 9.946057 8.109853 5.732466 41 42 43 44 45 41 H 0.000000 42 H 4.286838 0.000000 43 H 4.950297 2.520782 0.000000 44 H 4.507192 6.052319 4.597077 0.000000 45 H 4.570296 7.228830 6.127021 1.765970 0.000000 46 H 3.558000 6.391537 6.042147 4.795946 4.455587 47 H 4.946248 6.874107 5.960664 4.892482 4.836497 48 H 3.614048 5.133560 4.512524 4.417557 4.753249 46 47 48 46 H 0.000000 47 H 1.770737 0.000000 48 H 1.772108 1.767291 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): 0.2259017 0.0706097 0.0648892 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 3100.9353161384 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.002583 -0.000009 0.000378 Rot= 1.000000 0.000011 -0.000021 0.000068 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 3.22D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3614 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2134 328. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82166090 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000065050 0.000004255 0.000024960 2 9 0.000009032 -0.000011937 -0.000007267 3 9 0.000010819 -0.000003526 0.000005287 4 8 0.000035976 -0.000024020 -0.000014983 5 7 0.000053601 0.000094685 -0.000010685 6 7 0.000008950 -0.000031270 0.000048801 7 7 0.000017477 0.000071545 -0.000067845 8 7 -0.000045446 0.000014524 -0.000000509 9 7 0.000092003 -0.000016286 0.000059164 10 6 -0.000094652 -0.000077360 0.000019183 11 6 0.000055862 -0.000003056 -0.000020356 12 6 -0.000046391 -0.000049156 0.000010199 13 6 0.000048893 0.000041481 -0.000046653 14 6 -0.000145863 -0.000016011 -0.000024618 15 6 0.000037623 -0.000000224 -0.000008584 16 6 0.000136205 -0.000015750 -0.000014487 17 6 0.000007628 0.000020865 -0.000052445 18 6 0.000009438 -0.000016206 0.000023211 19 6 -0.000137518 0.000006759 -0.000079352 20 6 -0.000019076 0.000009096 -0.000011979 21 6 -0.000022574 -0.000000623 0.000003166 22 6 0.000020640 -0.000009809 0.000060041 23 6 0.000022396 0.000014251 0.000003734 24 6 0.000059430 -0.000027438 -0.000003773 25 6 0.000008796 0.000012585 -0.000004333 26 6 -0.000050436 0.000025059 0.000016382 27 6 -0.000031995 0.000036717 -0.000002001 28 6 0.000055895 -0.000021018 0.000006500 29 6 -0.000065765 0.000012871 0.000025045 30 6 0.000018269 -0.000001033 -0.000038392 31 6 0.000022055 -0.000017333 0.000065141 32 1 -0.000008466 0.000000006 -0.000009114 33 1 -0.000017467 -0.000004294 0.000028604 34 1 0.000013381 -0.000003899 0.000043117 35 1 0.000004151 -0.000012964 0.000015390 36 1 0.000006744 0.000011345 -0.000002512 37 1 0.000006587 -0.000021317 -0.000004573 38 1 -0.000003338 0.000003215 -0.000015337 39 1 -0.000013193 0.000007229 -0.000002494 40 1 -0.000001841 -0.000002066 0.000006970 41 1 0.000013399 -0.000014873 -0.000012647 42 1 -0.000003677 0.000006693 -0.000009075 43 1 0.000011810 0.000000207 -0.000003922 44 1 0.000013090 -0.000007210 0.000013062 45 1 0.000003115 0.000009631 -0.000018028 46 1 -0.000014133 -0.000010898 -0.000008116 47 1 -0.000006533 0.000008833 0.000000330 48 1 -0.000009853 0.000007726 0.000015794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145863 RMS 0.000036196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103863 RMS 0.000019861 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= -8.10D-07 DEPred=-9.16D-07 R= 8.84D-01 Trust test= 8.84D-01 RLast= 1.06D-02 DXMaxT set to 3.47D-01 ITU= 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00117 0.00232 0.00290 0.00646 0.00836 Eigenvalues --- 0.00944 0.01031 0.01256 0.01548 0.01574 Eigenvalues --- 0.01754 0.01766 0.01918 0.02044 0.02056 Eigenvalues --- 0.02071 0.02118 0.02121 0.02144 0.02155 Eigenvalues --- 0.02158 0.02160 0.02188 0.02194 0.02200 Eigenvalues --- 0.02227 0.02232 0.02249 0.02257 0.02283 Eigenvalues --- 0.02291 0.02329 0.02447 0.02477 0.02518 Eigenvalues --- 0.02754 0.04241 0.04370 0.04859 0.05126 Eigenvalues --- 0.05400 0.05462 0.05586 0.05743 0.05998 Eigenvalues --- 0.06852 0.07958 0.08664 0.09712 0.12854 Eigenvalues --- 0.15666 0.15906 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16025 0.16113 0.16337 0.17563 Eigenvalues --- 0.18261 0.19243 0.20775 0.22041 0.22151 Eigenvalues --- 0.22440 0.22899 0.23114 0.23611 0.23835 Eigenvalues --- 0.24184 0.24373 0.24652 0.24982 0.24997 Eigenvalues --- 0.25003 0.25015 0.25293 0.25472 0.25787 Eigenvalues --- 0.26458 0.27025 0.28315 0.28787 0.29445 Eigenvalues --- 0.30078 0.32174 0.33949 0.34580 0.34733 Eigenvalues --- 0.34752 0.34812 0.35009 0.35058 0.35444 Eigenvalues --- 0.35601 0.35645 0.35675 0.35706 0.35743 Eigenvalues --- 0.35778 0.35934 0.36131 0.36235 0.36576 Eigenvalues --- 0.37524 0.38303 0.41013 0.41479 0.42165 Eigenvalues --- 0.42383 0.42870 0.43519 0.45196 0.45599 Eigenvalues --- 0.46292 0.46407 0.46465 0.46800 0.47127 Eigenvalues --- 0.47858 0.48188 0.48534 0.49258 0.50720 Eigenvalues --- 0.51306 0.51471 0.53279 0.54170 0.59027 Eigenvalues --- 0.64019 0.64497 1.30704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.12979591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55462 -0.21231 -0.11432 -0.19838 0.00194 RFO-DIIS coefs: -0.07946 0.01568 0.01329 0.03143 -0.01248 Iteration 1 RMS(Cart)= 0.00365478 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30681 0.00004 -0.00018 0.00010 -0.00008 3.30674 R2 3.26033 -0.00002 -0.00007 -0.00002 -0.00008 3.26024 R3 2.58521 -0.00001 0.00004 -0.00002 0.00002 2.58523 R4 2.56951 0.00001 -0.00005 0.00001 -0.00004 2.56947 R5 2.67612 0.00006 -0.00007 0.00012 0.00006 2.67617 R6 1.84322 0.00004 -0.00012 0.00011 -0.00002 1.84321 R7 2.57058 -0.00003 0.00003 -0.00010 -0.00007 2.57051 R8 2.55014 0.00001 0.00001 0.00005 0.00006 2.55021 R9 2.75050 0.00004 0.00000 0.00005 0.00005 2.75055 R10 2.49758 -0.00004 0.00004 -0.00006 -0.00002 2.49756 R11 2.57360 0.00006 -0.00002 0.00010 0.00008 2.57367 R12 2.50071 -0.00002 0.00005 -0.00010 -0.00005 2.50066 R13 2.46185 -0.00002 0.00007 -0.00001 0.00006 2.46192 R14 2.61579 0.00001 -0.00000 0.00001 0.00001 2.61580 R15 2.18543 0.00010 0.00001 0.00005 0.00006 2.18550 R16 2.03992 -0.00001 0.00002 -0.00004 -0.00002 2.03990 R17 2.03835 -0.00001 -0.00001 -0.00002 -0.00003 2.03832 R18 2.95238 -0.00001 0.00008 -0.00006 0.00001 2.95239 R19 2.05847 -0.00002 -0.00007 0.00000 -0.00007 2.05841 R20 2.05695 -0.00002 -0.00000 -0.00003 -0.00004 2.05691 R21 2.97735 0.00007 -0.00005 0.00033 0.00028 2.97763 R22 2.89699 -0.00004 0.00025 -0.00022 0.00003 2.89702 R23 2.91469 -0.00000 -0.00004 0.00001 -0.00003 2.91466 R24 2.85480 -0.00001 -0.00008 0.00003 -0.00005 2.85475 R25 2.06161 -0.00001 -0.00006 -0.00001 -0.00007 2.06154 R26 2.06140 -0.00001 -0.00000 -0.00002 -0.00002 2.06138 R27 2.06320 0.00000 -0.00005 0.00002 -0.00002 2.06317 R28 2.06186 -0.00001 0.00003 -0.00004 -0.00002 2.06184 R29 2.59076 -0.00000 0.00007 -0.00002 0.00005 2.59081 R30 2.03725 -0.00001 0.00000 -0.00003 -0.00002 2.03723 R31 2.78433 0.00002 0.00002 0.00006 0.00008 2.78441 R32 2.70032 -0.00004 -0.00009 -0.00004 -0.00012 2.70020 R33 2.65443 0.00002 0.00011 0.00000 0.00012 2.65455 R34 2.65272 0.00002 0.00012 -0.00001 0.00011 2.65283 R35 2.61899 0.00003 -0.00012 0.00007 -0.00004 2.61895 R36 2.04624 -0.00002 -0.00003 -0.00003 -0.00006 2.04618 R37 2.65279 0.00001 0.00014 -0.00004 0.00009 2.65289 R38 2.04603 -0.00001 0.00002 -0.00004 -0.00002 2.04601 R39 2.65015 0.00001 0.00003 -0.00001 0.00002 2.65017 R40 2.62177 0.00002 -0.00006 0.00007 0.00001 2.62178 R41 2.04624 -0.00001 0.00004 -0.00004 -0.00001 2.04623 R42 2.04401 -0.00001 -0.00003 -0.00001 -0.00004 2.04397 R43 2.64316 0.00001 -0.00000 -0.00000 -0.00001 2.64315 R44 2.63831 -0.00005 0.00006 -0.00011 -0.00006 2.63826 R45 2.61606 -0.00001 0.00006 -0.00004 0.00002 2.61609 R46 2.04141 0.00001 -0.00002 0.00004 0.00002 2.04143 R47 2.61585 0.00003 0.00000 0.00005 0.00006 2.61591 R48 2.63112 -0.00003 -0.00004 -0.00002 -0.00006 2.63106 R49 2.04494 0.00001 0.00001 0.00002 0.00003 2.04497 R50 2.61615 0.00003 -0.00004 0.00005 0.00001 2.61616 R51 2.04565 -0.00001 -0.00000 -0.00001 -0.00002 2.04563 A1 1.55937 -0.00003 0.00005 -0.00008 -0.00003 1.55934 A2 1.87517 0.00002 -0.00002 0.00023 0.00020 1.87538 A3 1.90601 0.00004 -0.00015 0.00024 0.00009 1.90610 A4 2.11452 -0.00006 0.00038 -0.00031 0.00007 2.11459 A5 2.26263 0.00002 -0.00024 0.00007 -0.00017 2.26247 A6 1.79472 -0.00006 0.00033 -0.00044 -0.00011 1.79460 A7 1.79311 -0.00006 0.00028 -0.00037 -0.00009 1.79302 A8 1.96722 0.00001 -0.00015 0.00012 -0.00003 1.96719 A9 2.00282 0.00007 -0.00038 0.00050 0.00012 2.00294 A10 2.12562 -0.00003 0.00014 -0.00023 -0.00009 2.12554 A11 2.15472 -0.00004 0.00024 -0.00027 -0.00004 2.15469 A12 1.92811 0.00001 -0.00008 0.00007 -0.00001 1.92811 A13 2.15059 -0.00003 -0.00004 -0.00009 -0.00014 2.15046 A14 2.20444 0.00002 0.00013 0.00002 0.00014 2.20458 A15 1.98738 -0.00002 0.00003 -0.00002 0.00001 1.98739 A16 1.89340 0.00000 -0.00011 -0.00002 -0.00013 1.89327 A17 1.85330 0.00000 0.00042 -0.00012 0.00030 1.85360 A18 1.92735 0.00001 -0.00014 0.00009 -0.00005 1.92729 A19 1.90759 0.00001 -0.00001 0.00001 0.00000 1.90759 A20 1.89138 -0.00001 -0.00019 0.00006 -0.00013 1.89125 A21 1.91506 -0.00000 0.00000 0.00001 0.00002 1.91508 A22 1.92495 0.00001 -0.00044 0.00045 0.00001 1.92496 A23 1.86595 0.00001 0.00031 -0.00014 0.00017 1.86612 A24 1.90066 0.00000 0.00006 -0.00005 0.00001 1.90067 A25 1.92508 -0.00001 0.00004 -0.00023 -0.00019 1.92489 A26 1.93210 -0.00000 0.00002 -0.00005 -0.00002 1.93207 A27 1.95964 0.00001 -0.00019 0.00014 -0.00005 1.95959 A28 1.93536 -0.00002 -0.00044 0.00021 -0.00023 1.93513 A29 1.87848 0.00001 0.00035 -0.00008 0.00027 1.87875 A30 1.91332 0.00002 0.00012 0.00003 0.00016 1.91348 A31 1.89276 -0.00001 0.00002 -0.00011 -0.00009 1.89268 A32 1.88184 -0.00000 0.00017 -0.00023 -0.00005 1.88179 A33 1.93482 0.00003 0.00001 0.00021 0.00022 1.93504 A34 1.91919 -0.00002 -0.00010 -0.00007 -0.00018 1.91902 A35 1.93324 -0.00002 0.00005 -0.00012 -0.00007 1.93317 A36 1.89268 -0.00001 -0.00001 0.00000 -0.00001 1.89267 A37 1.89573 0.00000 0.00002 0.00006 0.00007 1.89581 A38 1.88698 0.00001 0.00004 -0.00007 -0.00003 1.88695 A39 1.97945 0.00001 0.00009 -0.00004 0.00006 1.97950 A40 2.13606 -0.00007 0.00039 -0.00032 0.00007 2.13613 A41 2.16745 0.00006 -0.00047 0.00034 -0.00013 2.16732 A42 1.93071 0.00004 -0.00009 0.00017 0.00008 1.93078 A43 2.10151 -0.00002 -0.00012 -0.00006 -0.00018 2.10132 A44 2.25076 -0.00002 0.00021 -0.00010 0.00011 2.25087 A45 1.98797 -0.00003 0.00010 -0.00017 -0.00006 1.98790 A46 2.08987 0.00002 -0.00009 0.00012 0.00002 2.08989 A47 2.20523 0.00001 -0.00001 0.00005 0.00005 2.20528 A48 2.11528 0.00001 0.00002 0.00004 0.00005 2.11534 A49 2.09778 0.00001 -0.00002 0.00004 0.00002 2.09780 A50 2.07012 -0.00001 0.00000 -0.00008 -0.00008 2.07004 A51 2.11114 0.00001 -0.00000 0.00005 0.00005 2.11119 A52 2.09915 -0.00000 0.00018 -0.00004 0.00013 2.09928 A53 2.07279 -0.00001 -0.00017 -0.00001 -0.00018 2.07261 A54 2.09246 -0.00001 -0.00004 -0.00001 -0.00005 2.09241 A55 2.09780 -0.00000 -0.00007 0.00001 -0.00006 2.09774 A56 2.09289 0.00001 0.00011 -0.00001 0.00011 2.09300 A57 2.09609 -0.00001 -0.00005 -0.00001 -0.00006 2.09603 A58 2.09784 -0.00000 -0.00004 0.00002 -0.00002 2.09782 A59 2.08925 0.00002 0.00009 -0.00001 0.00008 2.08933 A60 2.09305 -0.00002 -0.00007 -0.00001 -0.00008 2.09297 A61 2.09261 0.00002 0.00011 0.00001 0.00012 2.09273 A62 2.09753 0.00000 -0.00005 0.00000 -0.00004 2.09749 A63 2.11031 0.00001 0.00002 0.00006 0.00007 2.11038 A64 2.08488 -0.00001 0.00007 -0.00005 0.00001 2.08490 A65 2.08797 -0.00001 -0.00008 -0.00000 -0.00009 2.08788 A66 2.10018 -0.00000 0.00012 -0.00006 0.00006 2.10024 A67 2.14930 -0.00000 -0.00004 0.00001 -0.00002 2.14928 A68 2.03366 0.00000 -0.00008 0.00005 -0.00003 2.03363 A69 2.09306 0.00002 0.00002 0.00004 0.00007 2.09313 A70 2.09005 0.00001 -0.00005 0.00006 0.00002 2.09007 A71 2.10008 -0.00003 0.00002 -0.00011 -0.00008 2.09999 A72 2.06539 0.00000 0.00002 0.00000 0.00002 2.06541 A73 2.07122 0.00003 -0.00000 0.00008 0.00008 2.07131 A74 2.14657 -0.00003 -0.00001 -0.00008 -0.00010 2.14647 A75 2.05585 0.00001 0.00003 0.00003 0.00005 2.05590 A76 2.10655 0.00000 -0.00004 0.00001 -0.00003 2.10653 A77 2.12078 -0.00001 0.00001 -0.00004 -0.00002 2.12076 A78 2.08038 0.00001 -0.00004 0.00003 -0.00002 2.08036 A79 2.11758 -0.00001 0.00001 -0.00005 -0.00004 2.11754 A80 2.08523 0.00001 0.00003 0.00002 0.00006 2.08528 A81 2.08269 -0.00000 -0.00004 0.00001 -0.00003 2.08266 A82 2.04365 0.00001 -0.00005 0.00005 0.00000 2.04365 A83 2.15685 -0.00000 0.00009 -0.00006 0.00003 2.15688 A84 3.14058 0.00002 -0.00055 0.00086 0.00032 3.14090 A85 3.14391 -0.00006 0.00064 -0.00269 -0.00205 3.14186 D1 -0.00069 -0.00000 0.00008 0.00037 0.00045 -0.00025 D2 3.11903 -0.00000 0.00062 -0.00038 0.00025 3.11927 D3 0.00686 0.00000 -0.00026 -0.00035 -0.00061 0.00624 D4 -3.11462 -0.00001 -0.00035 -0.00035 -0.00070 -3.11532 D5 1.30377 -0.00001 0.00182 -0.00078 0.00104 1.30481 D6 -0.78998 -0.00001 0.00201 -0.00101 0.00101 -0.78897 D7 -2.89170 -0.00002 0.00205 -0.00112 0.00093 -2.89077 D8 -0.00371 -0.00000 -0.00013 -0.00005 -0.00018 -0.00389 D9 -3.13904 -0.00001 0.00088 -0.00043 0.00045 -3.13859 D10 0.00330 0.00000 0.00021 -0.00006 0.00015 0.00345 D11 -3.12943 0.00001 -0.00011 0.00031 0.00020 -3.12923 D12 3.13794 0.00001 -0.00092 0.00037 -0.00055 3.13739 D13 0.00520 0.00002 -0.00123 0.00073 -0.00050 0.00470 D14 -1.63254 0.00001 0.00151 0.00009 0.00160 -1.63094 D15 2.49705 0.00000 0.00175 0.00000 0.00175 2.49881 D16 0.46731 0.00000 0.00180 0.00001 0.00181 0.46912 D17 1.51673 -0.00000 0.00275 -0.00038 0.00237 1.51910 D18 -0.63686 -0.00001 0.00300 -0.00047 0.00253 -0.63434 D19 -2.66661 -0.00000 0.00304 -0.00046 0.00258 -2.66402 D20 0.00305 0.00000 0.00002 0.00014 0.00016 0.00321 D21 3.13759 0.00000 0.00004 0.00009 0.00012 3.13772 D22 -0.00116 -0.00000 0.00010 -0.00017 -0.00007 -0.00123 D23 -3.13557 -0.00000 0.00008 -0.00012 -0.00004 -3.13561 D24 -0.00134 0.00000 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0.00072 3.10605 D61 -1.08512 0.00001 0.00047 0.00026 0.00073 -1.08439 D62 0.99953 -0.00000 0.00048 0.00005 0.00053 1.00006 D63 2.32270 0.00001 -0.00243 0.00100 -0.00143 2.32127 D64 -0.84316 0.00000 -0.00181 0.00016 -0.00165 -0.84480 D65 -1.78695 0.00001 -0.00289 0.00134 -0.00154 -1.78850 D66 1.33037 0.00001 -0.00227 0.00051 -0.00176 1.32861 D67 0.27032 0.00001 -0.00270 0.00111 -0.00159 0.26873 D68 -2.89554 0.00000 -0.00208 0.00027 -0.00181 -2.89735 D69 -0.01155 0.00000 0.00038 0.00029 0.00067 -0.01088 D70 -3.13667 -0.00000 0.00026 0.00015 0.00041 -3.13626 D71 3.10773 0.00001 0.00048 0.00029 0.00076 3.10849 D72 -0.01739 0.00001 0.00035 0.00015 0.00050 -0.01689 D73 2.87907 0.00002 0.00480 0.00120 0.00600 2.88507 D74 -0.26575 0.00002 0.00474 0.00123 0.00597 -0.25977 D75 -0.27987 0.00002 0.00493 0.00134 0.00627 -0.27359 D76 2.85850 0.00003 0.00487 0.00137 0.00624 2.86474 D77 3.12826 0.00000 0.00012 0.00013 0.00025 3.12851 D78 -0.02946 0.00001 0.00048 0.00022 0.00070 -0.02876 D79 -0.01016 0.00000 0.00017 0.00010 0.00028 -0.00988 D80 3.11531 0.00001 0.00054 0.00019 0.00073 3.11604 D81 -3.13023 -0.00000 -0.00014 -0.00008 -0.00022 -3.13045 D82 0.00387 -0.00000 -0.00011 -0.00006 -0.00017 0.00371 D83 0.00822 -0.00000 -0.00019 -0.00005 -0.00025 0.00798 D84 -3.14086 -0.00000 -0.00016 -0.00003 -0.00019 -3.14106 D85 0.00540 -0.00000 -0.00003 -0.00011 -0.00014 0.00526 D86 3.13831 0.00000 0.00013 -0.00003 0.00010 3.13842 D87 -3.12031 -0.00001 -0.00040 -0.00020 -0.00059 -3.12090 D88 0.01261 -0.00000 -0.00023 -0.00012 -0.00035 0.01226 D89 3.14066 0.00000 0.00002 0.00004 0.00006 3.14072 D90 0.00146 0.00000 -0.00009 0.00006 -0.00003 0.00143 D91 0.00772 -0.00000 -0.00014 -0.00004 -0.00018 0.00754 D92 -3.13148 -0.00000 -0.00026 -0.00001 -0.00027 -3.13175 D93 3.14062 -0.00000 -0.00004 0.00001 -0.00003 3.14059 D94 0.00131 -0.00000 -0.00002 -0.00000 -0.00003 0.00128 D95 -0.00336 -0.00000 0.00007 -0.00002 0.00006 -0.00330 D96 3.14051 -0.00000 0.00009 -0.00003 0.00006 3.14057 D97 -0.00156 0.00000 0.00007 0.00001 0.00008 -0.00148 D98 -3.13565 0.00000 0.00004 -0.00001 0.00003 -3.13562 D99 3.13774 0.00000 0.00005 0.00002 0.00008 3.13782 D100 0.00366 -0.00000 0.00002 -0.00000 0.00002 0.00368 D101 -3.13315 0.00000 -0.00028 0.00020 -0.00008 -3.13323 D102 0.00891 0.00000 -0.00027 0.00035 0.00008 0.00899 D103 -0.00109 -0.00000 0.00018 -0.00021 -0.00004 -0.00113 D104 3.14097 0.00000 0.00018 -0.00006 0.00012 3.14109 D105 -0.00708 -0.00001 0.00032 -0.00030 0.00002 -0.00706 D106 3.13389 0.00000 0.00026 -0.00011 0.00015 3.13403 D107 -3.13885 -0.00000 -0.00015 0.00013 -0.00002 -3.13887 D108 0.00212 0.00000 -0.00021 0.00032 0.00010 0.00223 D109 3.14132 -0.00000 -0.00006 0.00005 -0.00001 3.14132 D110 -0.00030 -0.00000 -0.00004 -0.00006 -0.00009 -0.00039 D111 -0.00074 -0.00000 -0.00006 -0.00010 -0.00017 -0.00091 D112 3.14082 -0.00001 -0.00005 -0.00021 -0.00025 3.14057 D113 -3.14086 0.00000 -0.00006 0.00013 0.00007 -3.14079 D114 0.00036 -0.00000 0.00002 -0.00006 -0.00003 0.00033 D115 0.00076 0.00000 -0.00008 0.00023 0.00015 0.00092 D116 -3.14120 0.00000 0.00000 0.00005 0.00005 -3.14115 D117 0.00020 -0.00000 0.00005 -0.00013 -0.00008 0.00012 D118 -3.14076 -0.00000 0.00009 -0.00020 -0.00010 -3.14086 D119 -3.14101 0.00000 -0.00004 0.00005 0.00002 -3.14099 D120 0.00121 0.00000 0.00001 -0.00001 -0.00000 0.00121 D121 3.13928 0.00000 0.00004 0.00004 0.00008 3.13936 D122 -0.00170 -0.00000 0.00010 -0.00015 -0.00004 -0.00175 D123 -0.00293 0.00001 -0.00001 0.00010 0.00010 -0.00283 D124 3.13927 -0.00000 0.00006 -0.00008 -0.00003 3.13925 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.021592 0.001800 NO RMS Displacement 0.003655 0.001200 NO Predicted change in Energy=-5.245704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936909 8.059473 6.750709 2 9 0 -2.001202 10.800245 2.729502 3 9 0 2.420388 9.298648 -0.062174 4 8 0 1.114671 8.456143 4.482267 5 7 0 1.103785 11.292046 5.065635 6 7 0 2.102537 11.109717 5.970923 7 7 0 2.630462 12.781652 4.544288 8 7 0 -0.479343 7.369623 6.514675 9 7 0 3.722970 4.041874 11.964320 10 6 0 2.990864 12.021383 5.615247 11 6 0 1.441048 12.295249 4.228365 12 6 0 -0.101203 10.476300 5.099191 13 6 0 -0.038824 9.218124 4.175070 14 6 0 -1.338696 8.355953 4.398247 15 6 0 -1.388835 7.123358 3.472450 16 6 0 -1.450777 7.913956 5.838451 17 6 0 -2.152973 7.334082 8.105599 18 6 0 -0.848132 7.037734 7.806926 19 6 0 2.954246 4.549681 11.265233 20 6 0 0.132404 6.406655 8.707665 21 6 0 -0.092954 6.333768 10.092279 22 6 0 0.825511 5.725392 10.933102 23 6 0 2.003757 5.177010 10.402249 24 6 0 2.244394 5.250293 9.022586 25 6 0 1.317023 5.859651 8.189818 26 6 0 0.084592 9.642399 2.707090 27 6 0 1.207551 9.276214 1.957942 28 6 0 1.314954 9.672334 0.635807 29 6 0 0.349377 10.429623 -0.004822 30 6 0 -0.774445 10.802897 0.727425 31 6 0 -0.880737 10.407489 2.049907 32 1 0 3.922058 12.145729 6.146914 33 1 0 0.803631 12.636127 3.427773 34 1 0 0.943841 7.993058 5.323540 35 1 0 -2.198198 8.989879 4.175751 36 1 0 -2.696730 7.155481 9.019183 37 1 0 -0.986263 6.767785 10.523635 38 1 0 0.640569 5.678822 11.998875 39 1 0 3.152605 4.829194 8.609881 40 1 0 1.504794 5.908627 7.125747 41 1 0 1.987182 8.684373 2.414996 42 1 0 0.471186 10.718515 -1.040561 43 1 0 -1.564731 11.394384 0.283123 44 1 0 -0.950280 11.103531 4.830599 45 1 0 -0.223641 10.157728 6.132772 46 1 0 -0.524891 6.478113 3.637332 47 1 0 -2.294011 6.545714 3.669878 48 1 0 -1.401983 7.426981 2.424552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955550 0.000000 3 F 8.755087 5.440469 0.000000 4 O 4.660308 4.275004 4.802776 0.000000 5 N 5.442077 3.916672 5.656987 2.895303 0.000000 6 N 5.942059 5.238630 6.307080 3.198973 1.360256 7 N 7.626459 5.354599 5.778836 4.583830 2.195785 8 N 2.563442 5.330361 7.442077 2.802158 4.471175 9 N 9.363591 12.795451 13.189653 9.070287 10.344901 10 C 7.219730 5.894016 6.322329 4.185054 2.096444 11 C 6.593218 4.041127 5.324232 3.861311 1.349512 12 C 4.075511 3.054564 5.863871 2.437208 1.455528 13 C 4.046639 2.905804 4.899841 1.416170 2.529785 14 C 2.859416 3.032850 5.908870 2.456850 3.877081 15 C 3.744306 3.800850 5.633439 3.010579 5.111688 16 C 1.749850 4.277756 7.191708 2.952072 4.305174 17 C 1.725246 6.398417 9.564919 5.006501 5.959306 18 C 2.553926 6.423885 8.815764 4.113130 5.424373 19 C 8.210072 11.682667 12.294220 8.040716 9.344448 20 C 3.997770 7.719737 9.513600 4.797837 6.170496 21 C 4.715106 8.820505 10.872917 6.118420 7.161275 22 C 6.090661 10.052039 11.670814 7.010983 8.092728 23 C 6.786201 10.321410 11.254583 6.825641 8.165970 24 C 6.316551 9.403719 9.947513 5.671705 7.311718 25 C 5.000619 8.076827 9.007746 4.530856 6.270320 26 C 5.290178 2.385716 3.639083 2.370553 3.053330 27 C 6.451947 3.635116 2.356342 2.655816 3.705685 28 C 7.620478 4.080763 1.359707 4.039120 4.721381 29 C 7.877466 3.624790 2.360398 4.961276 5.198311 30 C 6.962943 2.348032 3.618451 4.814027 4.752586 31 C 5.642567 1.368045 4.072817 3.702132 3.716905 32 H 8.006714 6.969507 6.993830 4.926004 3.136974 33 H 6.780804 3.424198 5.092387 4.322149 2.139915 34 H 4.135389 4.825205 5.735039 0.975383 3.312917 35 H 2.835799 2.325482 6.275881 3.369559 4.122494 36 H 2.453745 7.302612 10.641856 6.066474 6.869179 37 H 4.439421 8.833988 11.404819 6.615331 7.391009 38 H 6.783000 10.914632 12.717696 8.027308 8.932674 39 H 7.139566 9.838395 9.783491 5.860471 7.650346 40 H 4.949294 7.452979 7.999798 3.691885 5.778068 41 H 6.590567 4.525818 2.588701 2.255432 3.821811 42 H 8.910078 4.509185 2.602432 6.002835 6.165610 43 H 7.405010 2.555050 4.515807 5.783188 5.477578 44 H 4.110937 2.368760 6.209527 3.375503 2.076045 45 H 3.485160 3.892917 6.790160 2.722249 2.046343 46 H 4.244013 4.656658 5.506035 2.704566 5.278880 47 H 3.492321 4.367044 6.613049 3.991094 6.001735 48 H 4.633754 3.439617 4.929245 3.409826 5.309700 6 7 8 9 10 6 N 0.000000 7 N 2.260389 0.000000 8 N 4.577124 6.545484 0.000000 9 N 9.407498 11.516691 7.644081 0.000000 10 C 1.321653 1.361930 5.872833 10.223466 0.000000 11 C 2.208973 1.323292 5.759939 11.539946 2.097707 12 C 2.453080 3.617258 3.434825 10.156581 3.494921 13 C 3.374705 4.467677 3.014095 10.080530 4.371657 14 C 4.679595 5.946625 2.488093 10.073590 5.801858 15 C 5.858592 7.022811 3.184801 10.379689 6.911150 16 C 4.780844 6.482734 1.302790 8.904322 6.053838 17 C 6.076316 8.077141 2.309403 7.762414 7.391326 18 C 5.353354 7.465790 1.384222 6.866882 6.661689 19 C 8.472850 10.632087 6.504568 1.156515 9.367497 20 C 5.787052 8.013401 2.471993 5.393529 7.018477 21 C 6.679479 8.931540 3.744535 4.828933 7.867828 22 C 7.432696 9.688426 4.891691 3.506124 8.521023 23 C 7.405634 9.619722 5.107501 2.585400 8.410423 24 C 6.607996 8.770722 4.266136 3.507173 7.616746 25 C 5.753583 7.932787 2.883236 4.831124 6.884555 26 C 4.108251 4.439781 4.470038 11.414902 4.750091 27 C 4.501860 4.582789 5.219627 11.569496 4.908364 28 C 5.581202 5.164751 6.563769 12.877726 5.755131 29 C 6.264633 5.606228 7.249428 13.980158 6.410642 30 C 5.988775 5.484278 6.735482 13.863837 6.289123 31 C 4.976687 4.918039 5.415155 12.649536 5.505053 32 H 2.101179 2.154304 6.505287 9.977691 1.079469 33 H 3.238008 2.145949 6.237872 12.460191 3.153878 34 H 3.387512 5.136395 1.957785 8.211904 4.528002 35 H 5.119831 6.150554 3.324193 10.963794 6.179687 36 H 6.925375 8.947483 3.351898 7.718868 8.222682 37 H 7.008584 9.219538 4.085455 5.628768 8.216454 38 H 8.244281 10.487170 5.847175 3.490271 9.300681 39 H 6.892873 8.946690 4.902521 3.492485 7.792404 40 H 5.361179 7.427619 2.538644 5.640644 6.469606 41 H 4.305835 4.662123 4.961822 10.758966 4.731239 42 H 7.209386 6.333210 8.318664 14.975933 7.235056 43 H 6.773548 6.138541 7.497267 14.780715 7.041174 44 H 3.258845 3.964818 4.123101 11.072319 4.121984 45 H 2.518646 4.189769 2.825731 9.326647 3.751545 46 H 5.813843 7.107279 3.012635 9.660140 6.855693 47 H 6.742000 7.993870 3.473431 10.548509 7.854764 48 H 6.198464 7.030391 4.193288 11.345981 7.112396 11 12 13 14 15 11 C 0.000000 12 C 2.538789 0.000000 13 C 3.414902 1.562338 0.000000 14 C 4.824302 2.553152 1.575695 0.000000 15 C 5.943745 3.942906 2.589257 1.542370 0.000000 16 C 5.490971 2.988890 2.541910 1.510666 2.495364 17 C 7.250042 4.808512 4.844410 3.930869 4.700466 18 C 6.759283 4.439985 4.312710 3.687472 4.368910 19 C 10.573604 9.081886 9.001291 8.948328 9.285129 20 C 7.513469 5.444049 5.336488 4.953281 5.498664 21 C 8.501641 6.487801 6.582994 6.169531 6.791531 22 C 9.407200 7.580531 7.656191 7.369395 7.906893 23 C 9.439428 7.786896 7.699383 7.571375 7.957390 24 C 8.559282 6.943054 6.667472 6.623305 6.892947 25 C 7.558135 5.733829 5.407020 5.259314 5.583205 26 C 3.345424 2.540091 1.533038 2.557480 3.017008 27 C 3.784694 3.608392 2.544107 3.644906 3.697262 28 C 4.449950 4.751175 3.816465 4.788598 4.674858 29 C 4.753123 5.124076 4.369201 5.151379 5.103351 30 C 4.403646 4.435342 3.865087 4.447566 4.631593 31 C 3.701351 3.148102 2.576766 3.151702 3.614874 32 H 3.139840 4.480105 5.305433 6.715339 7.783480 33 H 1.078632 2.877015 3.598739 4.883776 5.932919 34 H 4.467154 2.703505 1.945611 2.489546 3.102304 35 H 4.916538 2.731223 2.171403 1.090921 2.152580 36 H 8.154162 5.755948 5.897830 4.963712 5.698935 37 H 8.722106 6.630310 6.870669 6.337734 7.071613 38 H 10.237123 8.436329 8.613951 8.297835 8.882853 39 H 8.824345 7.402838 7.008243 7.095610 7.230564 40 H 7.013403 5.248789 4.694893 4.638329 4.816143 41 H 4.077376 3.844120 2.736320 3.886208 3.866842 42 H 5.584649 6.171131 5.451063 6.199839 6.062351 43 H 5.040952 5.116572 4.712934 5.120293 5.333331 44 H 2.738855 1.089262 2.194363 2.808376 4.228318 45 H 3.311639 1.088471 2.179360 2.738306 4.200285 46 H 6.168736 4.278089 2.834269 2.183473 1.090837 47 H 6.878933 4.722378 3.533110 2.172582 1.091785 48 H 5.919172 4.259586 2.851440 2.182308 1.091078 16 17 18 19 20 16 C 0.000000 17 C 2.443214 0.000000 18 C 2.237374 1.371000 0.000000 19 C 7.757096 6.619657 5.710374 0.000000 20 C 3.607050 2.538809 1.473445 4.237015 0.000000 21 C 4.736637 3.031700 2.507728 3.720782 1.404725 22 C 5.993894 4.410672 3.781045 2.454408 2.428392 23 C 6.344520 5.215934 4.281502 1.428885 2.808132 24 C 5.557706 4.951755 3.773127 2.454428 2.428343 25 C 4.172507 3.771196 2.494470 3.722190 1.403817 26 C 3.892339 6.283226 5.801947 10.364001 6.817568 27 C 4.897020 7.270398 6.591452 10.583795 7.412764 28 C 6.148876 8.561060 7.940089 11.912748 8.787377 29 C 6.611579 9.034548 8.600136 12.975870 9.598895 30 C 5.909822 8.268644 8.018804 12.808249 9.156067 31 C 4.571184 6.909112 6.670801 11.573386 7.833191 32 H 6.846197 7.993397 7.183451 9.210526 7.338658 33 H 5.761304 7.663892 7.297075 11.464796 8.193542 34 H 2.450630 4.214779 3.207961 7.155577 3.824580 35 H 2.116795 4.264671 4.338085 9.824652 5.713405 36 H 3.499248 1.078056 2.213763 6.615773 2.943090 37 H 4.845661 2.743867 2.733580 4.582309 2.163233 38 H 6.878980 5.069650 4.651376 2.676993 3.408817 39 H 6.195781 5.888797 4.639857 2.677382 3.408747 40 H 3.796561 4.046145 2.697247 4.591622 2.152661 41 H 4.912550 7.165692 6.310573 9.816190 6.944486 42 H 7.673350 10.099151 9.672992 13.987590 10.664653 43 H 6.556526 8.833075 8.723619 13.706854 9.936329 44 H 3.382256 5.136228 5.039808 9.980120 6.185830 45 H 2.574296 3.948081 3.595433 8.239618 4.563704 46 H 2.786366 4.832055 4.219381 8.602798 5.113260 47 H 2.699230 4.507443 4.409968 9.445516 5.593401 48 H 3.448802 5.731223 5.424779 10.267095 6.547742 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.414616 1.403848 0.000000 24 C 2.789508 2.426730 1.402408 0.000000 25 C 2.414991 2.790200 2.415047 1.387384 0.000000 26 C 8.094417 9.141072 9.101559 7.990046 6.774096 27 C 8.747384 9.659595 9.420389 8.197089 7.107824 28 C 10.126850 11.038668 10.773383 9.526613 8.461657 29 C 10.905188 11.916152 11.774296 10.578782 9.432555 30 C 10.398944 11.510724 11.531315 10.428542 9.192237 31 C 9.049616 10.185503 10.268390 9.218534 7.950566 32 H 8.091052 8.585856 8.387538 7.657093 7.104537 33 H 9.216248 10.202387 10.282123 9.377007 8.298269 34 H 5.154518 6.051735 5.903121 4.785095 3.592525 35 H 6.818525 8.090827 8.423994 7.563922 6.186100 36 H 2.933665 4.256104 5.284108 5.295701 4.298515 37 H 1.082792 2.129970 3.389029 3.872089 3.402431 38 H 2.145255 1.082702 2.158544 3.407959 3.872880 39 H 3.872325 3.408210 2.157177 1.082820 2.146545 40 H 3.396153 3.871815 3.394068 2.139722 1.081621 41 H 8.294154 9.091929 8.723422 7.451128 6.463493 42 H 11.978497 12.977882 12.806051 11.589333 10.465366 43 H 11.135327 12.299300 12.401071 11.341847 10.072418 44 H 7.153386 8.325765 8.654090 7.876490 6.627465 45 H 5.506127 6.617362 6.928007 6.206861 5.007848 46 H 6.470993 7.457777 7.338327 6.178789 4.949775 47 H 6.792408 7.947250 8.103640 7.136296 5.825814 48 H 7.855108 8.958380 8.961311 7.846534 6.564131 26 27 28 29 30 26 C 0.000000 27 C 1.398696 0.000000 28 C 2.409336 1.384373 0.000000 29 C 2.836247 2.432953 1.384280 0.000000 30 C 2.450259 2.788053 2.377426 1.392298 0.000000 31 C 1.396106 2.376803 2.713152 2.394907 1.384415 32 H 5.729328 5.757617 6.579284 7.317987 7.295971 33 H 3.162089 3.689522 4.103730 4.105815 3.625318 34 H 3.210054 3.611548 4.993249 5.889115 5.654377 35 H 2.791752 4.074284 5.033804 5.102959 4.147898 36 H 7.332328 8.342783 9.628559 10.071317 9.260242 37 H 8.396936 9.191090 10.559411 11.226816 10.596827 38 H 10.117130 10.680965 12.063260 12.912925 12.462102 39 H 8.211126 8.234531 9.508881 10.650633 10.641426 40 H 5.956724 6.175370 7.504722 8.521702 8.371817 41 H 2.150112 1.080276 2.143238 3.403501 3.868155 42 H 3.918209 3.407857 2.148639 1.082151 2.164368 43 H 3.415455 3.870040 3.373785 2.162749 1.082503 44 H 2.777617 4.030816 4.977538 5.052183 4.117928 45 H 3.477912 4.500509 5.728832 6.170279 5.471509 46 H 3.354031 3.694735 4.753654 5.444635 5.218581 47 H 4.021713 4.758917 5.657382 5.964534 5.393581 48 H 2.682874 3.232191 3.952590 4.240869 3.830255 31 32 33 34 35 31 C 0.000000 32 H 6.547808 0.000000 33 H 3.114873 4.166390 0.000000 34 H 4.458165 5.176137 5.017139 0.000000 35 H 2.874810 7.162570 4.781796 3.490484 0.000000 36 H 7.902164 8.772733 8.576355 5.254813 5.203113 37 H 9.222942 8.495268 9.380428 5.680456 6.833895 38 H 11.120100 9.318503 11.040583 7.071616 8.956727 39 H 9.508863 7.758218 9.660234 5.068403 8.099623 40 H 7.189901 6.760379 7.708819 2.812022 5.648781 41 H 3.365617 5.445360 4.247691 3.166403 4.550933 42 H 3.387540 8.099707 4.873784 6.939258 6.109313 43 H 2.136196 8.065570 4.127940 6.577823 4.619034 44 H 2.867326 5.153498 2.719002 3.675014 2.540403 45 H 4.142940 4.597735 3.809826 2.589143 3.015407 46 H 4.252827 7.628579 6.303175 2.701024 3.065749 47 H 4.419837 8.725560 6.837187 3.913194 2.497804 48 H 3.048850 8.029195 5.745119 3.771932 2.478569 36 37 38 39 40 36 H 0.000000 37 H 2.310710 0.000000 38 H 4.711331 2.451275 0.000000 39 H 6.308237 4.954878 4.303194 0.000000 40 H 4.774153 4.299902 4.954500 2.466396 0.000000 41 H 8.239649 8.846735 10.133974 7.388993 5.488956 42 H 11.132356 12.307033 13.980489 11.619171 9.533727 43 H 9.775912 11.252028 13.220811 11.605596 9.291771 44 H 6.015099 7.156162 9.129208 8.395471 6.187254 45 H 4.843657 5.599374 7.430922 6.777047 4.693435 46 H 5.842947 6.907818 8.480128 6.400715 4.075902 47 H 5.398987 6.980940 8.873300 7.550874 5.174923 48 H 6.726012 8.136493 9.944634 8.108703 5.732014 41 42 43 44 45 41 H 0.000000 42 H 4.286823 0.000000 43 H 4.950265 2.520693 0.000000 44 H 4.507344 6.053042 4.598008 0.000000 45 H 4.569505 7.228691 6.127499 1.765844 0.000000 46 H 3.559802 6.391858 6.041664 4.795762 4.456180 47 H 4.947444 6.873632 5.959157 4.891480 4.837244 48 H 3.614909 5.133221 4.511373 4.417025 4.753564 46 47 48 46 H 0.000000 47 H 1.770711 0.000000 48 H 1.772139 1.767253 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): 0.2259146 0.0705890 0.0648815 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.8926700161 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.004584 -0.000072 0.000738 Rot= 1.000000 0.000022 -0.000052 0.000115 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3602 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3162 1489. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82166131 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045699 0.000041701 0.000036369 2 9 0.000012017 0.000002625 -0.000009937 3 9 0.000009639 -0.000001879 -0.000000769 4 8 0.000021795 -0.000001492 -0.000072897 5 7 -0.000023844 0.000087830 0.000001929 6 7 0.000027505 -0.000004930 0.000011694 7 7 0.000022634 0.000035421 -0.000039103 8 7 -0.000081389 0.000044449 0.000013551 9 7 0.000003969 -0.000049448 0.000019491 10 6 -0.000046183 -0.000048789 0.000037846 11 6 0.000037664 -0.000037633 -0.000001011 12 6 -0.000028301 -0.000071830 -0.000014229 13 6 0.000002697 0.000046670 -0.000043190 14 6 -0.000070706 -0.000017805 -0.000007090 15 6 0.000016269 0.000002352 0.000001686 16 6 0.000161286 -0.000074820 -0.000035081 17 6 -0.000008102 -0.000018774 -0.000059218 18 6 0.000022502 -0.000007415 0.000053667 19 6 0.000019206 0.000078214 -0.000016518 20 6 -0.000000998 0.000006592 -0.000009678 21 6 -0.000002925 -0.000005131 -0.000029117 22 6 0.000032172 -0.000020283 0.000004403 23 6 -0.000027969 -0.000026203 0.000007780 24 6 0.000014031 -0.000019095 0.000017701 25 6 -0.000024247 0.000031567 0.000012408 26 6 -0.000033570 -0.000004022 0.000021425 27 6 -0.000009374 0.000019201 -0.000004592 28 6 0.000014056 -0.000012781 0.000026920 29 6 -0.000016954 0.000009814 -0.000001018 30 6 0.000014286 -0.000002379 -0.000021827 31 6 -0.000002371 -0.000014488 0.000061057 32 1 0.000001412 0.000007216 -0.000006381 33 1 -0.000014733 0.000006358 0.000014412 34 1 -0.000007452 0.000005381 0.000042383 35 1 0.000013359 0.000015080 0.000004869 36 1 0.000007522 0.000003989 -0.000000554 37 1 -0.000001814 -0.000009890 -0.000005371 38 1 0.000006776 -0.000003586 -0.000010534 39 1 -0.000010399 0.000002822 0.000006898 40 1 -0.000003299 0.000001887 -0.000000382 41 1 0.000010740 -0.000010249 -0.000007061 42 1 -0.000004867 0.000003696 -0.000001522 43 1 0.000003598 0.000000909 -0.000002221 44 1 -0.000003970 0.000011886 -0.000003853 45 1 0.000018169 0.000002320 0.000003230 46 1 -0.000005554 -0.000002086 -0.000004212 47 1 -0.000012565 -0.000006821 -0.000001516 48 1 -0.000006017 0.000003848 0.000009166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161286 RMS 0.000029637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101260 RMS 0.000016258 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= -4.07D-07 DEPred=-5.25D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.53D-02 DXMaxT set to 3.47D-01 ITU= 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00075 0.00232 0.00286 0.00619 0.00836 Eigenvalues --- 0.00868 0.01021 0.01257 0.01542 0.01622 Eigenvalues --- 0.01761 0.01817 0.01932 0.02040 0.02055 Eigenvalues --- 0.02114 0.02119 0.02142 0.02154 0.02158 Eigenvalues --- 0.02159 0.02188 0.02190 0.02196 0.02200 Eigenvalues --- 0.02228 0.02237 0.02252 0.02270 0.02284 Eigenvalues --- 0.02318 0.02415 0.02462 0.02497 0.02735 Eigenvalues --- 0.03407 0.04278 0.04572 0.05041 0.05177 Eigenvalues --- 0.05418 0.05473 0.05578 0.05771 0.06037 Eigenvalues --- 0.06845 0.08025 0.08642 0.09723 0.12849 Eigenvalues --- 0.15665 0.15819 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16025 0.16139 0.16586 0.17524 Eigenvalues --- 0.18255 0.19191 0.20704 0.22029 0.22070 Eigenvalues --- 0.22399 0.22892 0.23001 0.23604 0.23729 Eigenvalues --- 0.24271 0.24563 0.24677 0.24965 0.24998 Eigenvalues --- 0.25007 0.25012 0.25370 0.25745 0.26388 Eigenvalues --- 0.26521 0.27330 0.28311 0.28745 0.29452 Eigenvalues --- 0.30636 0.32105 0.33557 0.34586 0.34690 Eigenvalues --- 0.34749 0.34827 0.35036 0.35153 0.35443 Eigenvalues --- 0.35590 0.35646 0.35675 0.35707 0.35720 Eigenvalues --- 0.35779 0.35932 0.36138 0.36241 0.36494 Eigenvalues --- 0.37467 0.38114 0.41116 0.41464 0.42168 Eigenvalues --- 0.42400 0.42855 0.43573 0.45193 0.45878 Eigenvalues --- 0.46336 0.46403 0.46602 0.46841 0.47234 Eigenvalues --- 0.47782 0.48204 0.49240 0.49495 0.50994 Eigenvalues --- 0.51311 0.51811 0.53238 0.54308 0.59284 Eigenvalues --- 0.63625 0.64864 1.30313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.09990058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28469 0.42316 -0.48639 -0.25387 -0.15947 RFO-DIIS coefs: 0.14592 0.02395 -0.00955 0.00204 0.02952 Iteration 1 RMS(Cart)= 0.00301594 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30674 0.00005 0.00002 0.00009 0.00010 3.30684 R2 3.26024 -0.00001 -0.00007 -0.00001 -0.00007 3.26017 R3 2.58523 -0.00001 0.00002 -0.00002 0.00001 2.58524 R4 2.56947 0.00001 -0.00014 0.00003 -0.00011 2.56937 R5 2.67617 0.00000 0.00001 -0.00004 -0.00002 2.67615 R6 1.84321 0.00004 -0.00012 0.00009 -0.00002 1.84318 R7 2.57051 0.00001 -0.00008 0.00005 -0.00002 2.57049 R8 2.55021 -0.00001 0.00013 -0.00006 0.00007 2.55027 R9 2.75055 0.00003 0.00002 0.00002 0.00004 2.75059 R10 2.49756 -0.00003 -0.00002 -0.00002 -0.00005 2.49752 R11 2.57367 0.00003 0.00007 0.00003 0.00009 2.57377 R12 2.50066 0.00001 -0.00011 0.00006 -0.00005 2.50061 R13 2.46192 -0.00004 0.00001 -0.00002 -0.00001 2.46191 R14 2.61580 0.00002 -0.00001 0.00004 0.00003 2.61583 R15 2.18550 0.00004 0.00005 0.00001 0.00006 2.18555 R16 2.03990 -0.00000 -0.00003 0.00002 -0.00001 2.03989 R17 2.03832 0.00000 -0.00004 0.00002 -0.00002 2.03830 R18 2.95239 -0.00001 0.00006 -0.00004 0.00002 2.95241 R19 2.05841 0.00001 -0.00007 0.00004 -0.00003 2.05837 R20 2.05691 -0.00000 -0.00003 0.00000 -0.00003 2.05688 R21 2.97763 0.00002 0.00012 0.00014 0.00026 2.97789 R22 2.89702 -0.00006 0.00018 -0.00025 -0.00007 2.89695 R23 2.91466 -0.00000 -0.00004 0.00000 -0.00003 2.91462 R24 2.85475 0.00001 -0.00017 0.00016 -0.00001 2.85474 R25 2.06154 -0.00000 -0.00008 0.00003 -0.00005 2.06149 R26 2.06138 -0.00000 -0.00001 -0.00001 -0.00002 2.06136 R27 2.06317 0.00001 -0.00004 0.00005 0.00000 2.06318 R28 2.06184 -0.00001 -0.00001 -0.00001 -0.00002 2.06182 R29 2.59081 -0.00001 0.00006 -0.00004 0.00002 2.59084 R30 2.03723 -0.00000 -0.00001 -0.00001 -0.00002 2.03721 R31 2.78441 0.00000 0.00006 0.00000 0.00006 2.78447 R32 2.70020 0.00000 -0.00013 0.00004 -0.00008 2.70012 R33 2.65455 -0.00001 0.00012 -0.00006 0.00007 2.65461 R34 2.65283 -0.00002 0.00014 -0.00008 0.00006 2.65289 R35 2.61895 0.00003 -0.00006 0.00006 -0.00000 2.61894 R36 2.04618 -0.00000 -0.00005 0.00000 -0.00004 2.04614 R37 2.65289 -0.00003 0.00012 -0.00009 0.00004 2.65293 R38 2.04601 -0.00001 -0.00000 -0.00002 -0.00003 2.04599 R39 2.65017 -0.00001 0.00004 -0.00004 -0.00000 2.65017 R40 2.62178 0.00003 -0.00003 0.00006 0.00003 2.62181 R41 2.04623 -0.00001 0.00001 -0.00003 -0.00002 2.04621 R42 2.04397 -0.00000 -0.00003 0.00000 -0.00003 2.04394 R43 2.64315 0.00001 0.00000 0.00000 0.00000 2.64316 R44 2.63826 -0.00003 -0.00002 -0.00006 -0.00008 2.63818 R45 2.61609 -0.00002 0.00005 -0.00004 0.00000 2.61609 R46 2.04143 0.00001 0.00001 0.00002 0.00003 2.04146 R47 2.61591 0.00001 0.00007 0.00001 0.00008 2.61599 R48 2.63106 -0.00001 -0.00009 0.00002 -0.00007 2.63099 R49 2.04497 0.00000 0.00003 -0.00000 0.00003 2.04500 R50 2.61616 0.00003 0.00001 0.00004 0.00004 2.61621 R51 2.04563 -0.00000 -0.00001 0.00000 -0.00001 2.04562 A1 1.55934 -0.00001 -0.00009 0.00005 -0.00004 1.55930 A2 1.87538 -0.00002 0.00032 -0.00025 0.00007 1.87544 A3 1.90610 0.00000 0.00009 -0.00008 0.00002 1.90612 A4 2.11459 -0.00004 -0.00005 -0.00001 -0.00007 2.11453 A5 2.26247 0.00004 -0.00004 0.00009 0.00005 2.26252 A6 1.79460 -0.00001 -0.00015 0.00012 -0.00003 1.79457 A7 1.79302 -0.00003 -0.00009 0.00004 -0.00005 1.79297 A8 1.96719 0.00003 -0.00015 0.00020 0.00005 1.96723 A9 2.00294 0.00002 0.00016 -0.00011 0.00005 2.00299 A10 2.12554 0.00000 -0.00012 0.00011 -0.00000 2.12554 A11 2.15469 -0.00002 -0.00004 -0.00001 -0.00005 2.15464 A12 1.92811 0.00001 -0.00001 0.00003 0.00001 1.92812 A13 2.15046 -0.00002 -0.00012 -0.00006 -0.00018 2.15028 A14 2.20458 0.00000 0.00013 0.00003 0.00017 2.20475 A15 1.98739 0.00002 0.00003 -0.00002 0.00001 1.98740 A16 1.89327 -0.00000 0.00008 -0.00009 -0.00001 1.89326 A17 1.85360 -0.00002 0.00023 -0.00016 0.00007 1.85367 A18 1.92729 -0.00000 -0.00006 0.00002 -0.00004 1.92726 A19 1.90759 0.00000 -0.00010 0.00012 0.00002 1.90761 A20 1.89125 0.00001 -0.00019 0.00013 -0.00006 1.89119 A21 1.91508 0.00001 -0.00002 0.00011 0.00009 1.91517 A22 1.92496 0.00001 -0.00038 0.00036 -0.00003 1.92493 A23 1.86612 -0.00002 0.00036 -0.00035 0.00001 1.86613 A24 1.90067 -0.00002 -0.00004 0.00004 0.00000 1.90067 A25 1.92489 0.00001 -0.00006 -0.00007 -0.00012 1.92476 A26 1.93207 0.00002 0.00014 -0.00009 0.00005 1.93212 A27 1.95959 0.00001 -0.00012 0.00008 -0.00004 1.95955 A28 1.93513 0.00000 -0.00074 0.00061 -0.00013 1.93500 A29 1.87875 -0.00001 0.00057 -0.00044 0.00013 1.87888 A30 1.91348 -0.00000 0.00017 -0.00000 0.00017 1.91365 A31 1.89268 0.00000 0.00008 -0.00014 -0.00006 1.89262 A32 1.88179 -0.00000 0.00008 -0.00015 -0.00007 1.88172 A33 1.93504 0.00001 0.00016 0.00002 0.00018 1.93522 A34 1.91902 0.00000 -0.00016 0.00005 -0.00011 1.91891 A35 1.93317 -0.00001 -0.00004 -0.00006 -0.00010 1.93306 A36 1.89267 -0.00000 -0.00000 0.00001 0.00001 1.89267 A37 1.89581 0.00000 0.00006 0.00000 0.00007 1.89587 A38 1.88695 -0.00000 -0.00002 -0.00003 -0.00005 1.88690 A39 1.97950 -0.00002 0.00016 -0.00017 -0.00001 1.97949 A40 2.13613 -0.00008 0.00011 -0.00030 -0.00020 2.13593 A41 2.16732 0.00010 -0.00025 0.00046 0.00021 2.16754 A42 1.93078 0.00002 0.00005 0.00005 0.00010 1.93089 A43 2.10132 -0.00001 -0.00013 0.00002 -0.00011 2.10121 A44 2.25087 -0.00002 0.00008 -0.00006 0.00002 2.25089 A45 1.98790 -0.00003 0.00004 -0.00013 -0.00009 1.98781 A46 2.08989 0.00001 -0.00004 0.00007 0.00003 2.08992 A47 2.20528 0.00002 0.00000 0.00005 0.00006 2.20534 A48 2.11534 0.00001 0.00003 0.00004 0.00007 2.11541 A49 2.09780 0.00001 -0.00002 0.00004 0.00002 2.09782 A50 2.07004 -0.00002 -0.00002 -0.00008 -0.00010 2.06995 A51 2.11119 0.00001 0.00001 0.00004 0.00006 2.11125 A52 2.09928 -0.00001 0.00013 -0.00006 0.00007 2.09935 A53 2.07261 -0.00000 -0.00014 0.00002 -0.00012 2.07248 A54 2.09241 0.00001 -0.00006 0.00005 -0.00002 2.09240 A55 2.09774 0.00000 -0.00006 0.00004 -0.00002 2.09772 A56 2.09300 -0.00001 0.00012 -0.00008 0.00004 2.09304 A57 2.09603 0.00001 -0.00007 0.00003 -0.00003 2.09600 A58 2.09782 0.00001 -0.00005 0.00006 0.00001 2.09783 A59 2.08933 -0.00001 0.00012 -0.00009 0.00002 2.08936 A60 2.09297 0.00001 -0.00010 0.00005 -0.00004 2.09293 A61 2.09273 -0.00001 0.00013 -0.00007 0.00006 2.09279 A62 2.09749 0.00000 -0.00003 0.00001 -0.00002 2.09747 A63 2.11038 0.00001 0.00004 0.00003 0.00007 2.11046 A64 2.08490 -0.00001 0.00001 -0.00004 -0.00003 2.08487 A65 2.08788 -0.00000 -0.00006 0.00001 -0.00005 2.08784 A66 2.10024 -0.00003 0.00007 -0.00009 -0.00002 2.10022 A67 2.14928 0.00002 0.00000 0.00002 0.00002 2.14929 A68 2.03363 0.00001 -0.00007 0.00007 -0.00000 2.03363 A69 2.09313 0.00001 0.00009 -0.00001 0.00008 2.09321 A70 2.09007 0.00001 -0.00001 0.00004 0.00002 2.09009 A71 2.09999 -0.00002 -0.00008 -0.00003 -0.00011 2.09989 A72 2.06541 -0.00000 0.00005 -0.00000 0.00004 2.06545 A73 2.07131 0.00001 0.00008 0.00001 0.00009 2.07140 A74 2.14647 -0.00001 -0.00012 -0.00001 -0.00013 2.14634 A75 2.05590 -0.00000 0.00008 -0.00001 0.00006 2.05596 A76 2.10653 0.00001 -0.00007 0.00003 -0.00004 2.10649 A77 2.12076 -0.00000 -0.00001 -0.00002 -0.00002 2.12074 A78 2.08036 0.00001 -0.00003 0.00003 0.00001 2.08037 A79 2.11754 -0.00001 -0.00001 -0.00003 -0.00004 2.11750 A80 2.08528 0.00000 0.00004 -0.00001 0.00003 2.08531 A81 2.08266 0.00002 -0.00000 0.00003 0.00002 2.08268 A82 2.04365 0.00000 -0.00005 0.00005 -0.00000 2.04364 A83 2.15688 -0.00002 0.00005 -0.00007 -0.00002 2.15686 A84 3.14090 -0.00001 -0.00052 0.00033 -0.00019 3.14071 A85 3.14186 0.00007 0.00038 0.00063 0.00101 3.14287 D1 -0.00025 -0.00003 0.00004 -0.00047 -0.00043 -0.00067 D2 3.11927 -0.00002 0.00080 -0.00116 -0.00037 3.11891 D3 0.00624 0.00003 -0.00038 0.00069 0.00031 0.00656 D4 -3.11532 0.00000 -0.00038 0.00006 -0.00032 -3.11565 D5 1.30481 -0.00002 0.00039 -0.00073 -0.00034 1.30447 D6 -0.78897 -0.00000 0.00069 -0.00108 -0.00038 -0.78935 D7 -2.89077 -0.00002 0.00052 -0.00095 -0.00044 -2.89121 D8 -0.00389 0.00000 0.00004 -0.00004 -0.00000 -0.00389 D9 -3.13859 -0.00001 0.00049 -0.00050 -0.00001 -3.13860 D10 0.00345 -0.00000 0.00005 -0.00003 0.00002 0.00347 D11 -3.12923 0.00001 0.00010 0.00010 0.00019 -3.12904 D12 3.13739 0.00001 -0.00045 0.00047 0.00002 3.13741 D13 0.00470 0.00002 -0.00040 0.00060 0.00020 0.00490 D14 -1.63094 0.00001 0.00120 -0.00022 0.00098 -1.62996 D15 2.49881 -0.00000 0.00120 -0.00017 0.00103 2.49984 D16 0.46912 0.00000 0.00126 -0.00019 0.00106 0.47018 D17 1.51910 -0.00001 0.00175 -0.00078 0.00097 1.52007 D18 -0.63434 -0.00001 0.00175 -0.00073 0.00102 -0.63331 D19 -2.66402 -0.00001 0.00181 -0.00075 0.00106 -2.66297 D20 0.00321 -0.00001 -0.00012 0.00011 -0.00001 0.00319 D21 3.13772 -0.00000 0.00008 -0.00003 0.00005 3.13777 D22 -0.00123 0.00000 0.00015 -0.00013 0.00002 -0.00121 D23 -3.13561 -0.00000 -0.00005 0.00001 -0.00004 -3.13565 D24 -0.00139 -0.00000 -0.00012 0.00009 -0.00002 -0.00141 D25 3.13096 -0.00001 -0.00016 -0.00004 -0.00021 3.13075 D26 -0.00585 0.00002 0.00031 0.00011 0.00042 -0.00543 D27 -3.12491 0.00002 -0.00047 0.00083 0.00036 -3.12455 D28 0.01095 0.00000 -0.00062 0.00044 -0.00017 0.01077 D29 3.13750 -0.00000 -0.00031 0.00010 -0.00021 3.13729 D30 0.94482 -0.00002 0.00097 -0.00059 0.00037 0.94520 D31 3.05335 -0.00001 0.00046 -0.00006 0.00040 3.05375 D32 -1.10644 -0.00000 0.00057 -0.00019 0.00038 -1.10606 D33 3.07965 -0.00001 0.00105 -0.00071 0.00034 3.07999 D34 -1.09501 -0.00001 0.00054 -0.00017 0.00036 -1.09465 D35 1.02838 0.00001 0.00065 -0.00030 0.00035 1.02873 D36 -1.12462 -0.00000 0.00072 -0.00046 0.00026 -1.12436 D37 0.98391 -0.00000 0.00021 0.00007 0.00028 0.98419 D38 3.10730 0.00001 0.00033 -0.00006 0.00027 3.10756 D39 -1.08562 0.00000 -0.00002 -0.00008 -0.00010 -1.08572 D40 1.06138 0.00001 -0.00043 0.00042 -0.00001 1.06137 D41 3.11578 0.00000 -0.00041 0.00032 -0.00009 3.11569 D42 3.09511 0.00000 0.00027 -0.00047 -0.00020 3.09492 D43 -1.04107 0.00000 -0.00014 0.00004 -0.00010 -1.04117 D44 1.01333 -0.00000 -0.00013 -0.00006 -0.00019 1.01314 D45 0.97610 -0.00001 0.00028 -0.00035 -0.00008 0.97603 D46 3.12310 -0.00000 -0.00013 0.00015 0.00002 3.12312 D47 -1.10568 -0.00001 -0.00012 0.00005 -0.00007 -1.10575 D48 -0.01544 0.00000 -0.00033 -0.00000 -0.00033 -0.01577 D49 3.13630 0.00001 -0.00044 0.00023 -0.00021 3.13608 D50 2.06583 0.00000 -0.00017 -0.00012 -0.00029 2.06554 D51 -1.06562 0.00001 -0.00028 0.00012 -0.00017 -1.06579 D52 -2.11269 -0.00000 -0.00017 -0.00017 -0.00033 -2.11303 D53 1.03905 0.00000 -0.00028 0.00007 -0.00022 1.03883 D54 1.03243 0.00000 0.00011 0.00021 0.00032 1.03275 D55 3.12518 0.00001 0.00010 0.00027 0.00037 3.12555 D56 -1.07356 0.00000 -0.00005 0.00023 0.00018 -1.07338 D57 -1.12671 -0.00000 0.00102 -0.00063 0.00039 -1.12632 D58 0.96604 0.00000 0.00102 -0.00057 0.00045 0.96648 D59 3.05049 -0.00001 0.00086 -0.00061 0.00025 3.05074 D60 3.10605 -0.00000 0.00079 -0.00037 0.00041 3.10646 D61 -1.08439 0.00000 0.00078 -0.00031 0.00047 -1.08392 D62 1.00006 -0.00000 0.00063 -0.00035 0.00028 1.00033 D63 2.32127 -0.00000 -0.00075 0.00038 -0.00037 2.32090 D64 -0.84480 0.00000 0.00009 -0.00040 -0.00031 -0.84511 D65 -1.78850 0.00001 -0.00130 0.00091 -0.00039 -1.78889 D66 1.32861 0.00001 -0.00046 0.00012 -0.00033 1.32828 D67 0.26873 0.00001 -0.00106 0.00066 -0.00041 0.26832 D68 -2.89735 0.00001 -0.00022 -0.00012 -0.00035 -2.89769 D69 -0.01088 -0.00002 0.00063 -0.00079 -0.00015 -0.01104 D70 -3.13626 -0.00002 0.00031 -0.00042 -0.00011 -3.13637 D71 3.10849 0.00000 0.00063 -0.00008 0.00055 3.10904 D72 -0.01689 0.00001 0.00031 0.00028 0.00059 -0.01629 D73 2.88507 0.00002 0.00420 0.00107 0.00527 2.89034 D74 -0.25977 0.00002 0.00417 0.00105 0.00522 -0.25455 D75 -0.27359 0.00002 0.00454 0.00068 0.00522 -0.26837 D76 2.86474 0.00002 0.00451 0.00066 0.00518 2.86992 D77 3.12851 0.00000 0.00012 0.00009 0.00021 3.12872 D78 -0.02876 0.00000 0.00050 0.00008 0.00058 -0.02817 D79 -0.00988 0.00000 0.00015 0.00011 0.00025 -0.00963 D80 3.11604 0.00001 0.00053 0.00010 0.00063 3.11667 D81 -3.13045 -0.00000 -0.00013 -0.00003 -0.00016 -3.13061 D82 0.00371 -0.00000 -0.00009 -0.00002 -0.00010 0.00361 D83 0.00798 -0.00000 -0.00015 -0.00005 -0.00020 0.00777 D84 -3.14106 -0.00000 -0.00011 -0.00003 -0.00014 -3.14120 D85 0.00526 -0.00000 -0.00004 -0.00007 -0.00011 0.00515 D86 3.13842 -0.00000 0.00011 -0.00008 0.00004 3.13845 D87 -3.12090 -0.00000 -0.00041 -0.00007 -0.00048 -3.12138 D88 0.01226 -0.00000 -0.00026 -0.00007 -0.00033 0.01193 D89 3.14072 -0.00000 -0.00002 -0.00005 -0.00008 3.14065 D90 0.00143 -0.00000 -0.00008 -0.00001 -0.00009 0.00134 D91 0.00754 -0.00000 -0.00017 -0.00005 -0.00022 0.00732 D92 -3.13175 -0.00000 -0.00022 -0.00001 -0.00023 -3.13199 D93 3.14059 0.00001 0.00002 0.00011 0.00013 3.14072 D94 0.00128 0.00000 0.00001 0.00004 0.00005 0.00133 D95 -0.00330 0.00000 0.00007 0.00007 0.00014 -0.00316 D96 3.14057 0.00000 0.00007 -0.00000 0.00006 3.14064 D97 -0.00148 -0.00000 0.00004 -0.00003 0.00001 -0.00147 D98 -3.13562 -0.00000 0.00000 -0.00005 -0.00005 -3.13567 D99 3.13782 0.00000 0.00005 0.00004 0.00008 3.13790 D100 0.00368 0.00000 0.00001 0.00002 0.00003 0.00370 D101 -3.13323 0.00000 -0.00011 0.00018 0.00006 -3.13316 D102 0.00899 0.00001 0.00001 0.00018 0.00019 0.00918 D103 -0.00113 -0.00000 -0.00000 -0.00004 -0.00005 -0.00118 D104 3.14109 0.00000 0.00012 -0.00004 0.00008 3.14117 D105 -0.00706 -0.00000 0.00022 -0.00027 -0.00006 -0.00712 D106 3.13403 -0.00000 0.00011 -0.00012 -0.00000 3.13403 D107 -3.13887 0.00000 0.00010 -0.00005 0.00006 -3.13881 D108 0.00223 0.00000 0.00000 0.00011 0.00011 0.00234 D109 3.14132 -0.00000 0.00002 -0.00003 -0.00001 3.14130 D110 -0.00039 -0.00000 -0.00005 -0.00002 -0.00007 -0.00046 D111 -0.00091 -0.00000 -0.00011 -0.00003 -0.00014 -0.00105 D112 3.14057 -0.00000 -0.00018 -0.00002 -0.00020 3.14037 D113 -3.14079 0.00000 0.00004 0.00003 0.00007 -3.14072 D114 0.00033 0.00000 -0.00007 0.00005 -0.00002 0.00031 D115 0.00092 0.00000 0.00010 0.00002 0.00012 0.00104 D116 -3.14115 0.00000 0.00000 0.00003 0.00003 -3.14112 D117 0.00012 -0.00000 -0.00010 0.00004 -0.00006 0.00006 D118 -3.14086 -0.00000 -0.00012 0.00001 -0.00011 -3.14097 D119 -3.14099 0.00000 0.00000 0.00003 0.00003 -3.14096 D120 0.00121 -0.00000 -0.00002 -0.00001 -0.00002 0.00119 D121 3.13936 -0.00000 -0.00005 0.00004 -0.00001 3.13935 D122 -0.00175 -0.00000 0.00005 -0.00011 -0.00006 -0.00180 D123 -0.00283 -0.00000 -0.00003 0.00008 0.00005 -0.00279 D124 3.13925 0.00000 0.00007 -0.00008 -0.00001 3.13924 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.018762 0.001800 NO RMS Displacement 0.003016 0.001200 NO Predicted change in Energy=-3.896995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936381 8.061602 6.751815 2 9 0 -2.001126 10.800081 2.729447 3 9 0 2.420249 9.297800 -0.062251 4 8 0 1.114656 8.455924 4.482237 5 7 0 1.104446 11.292392 5.064429 6 7 0 2.104071 11.109525 5.968625 7 7 0 2.630703 12.782157 4.542236 8 7 0 -0.479283 7.370112 6.515357 9 7 0 3.722128 4.040045 11.964422 10 6 0 2.992085 12.021288 5.612502 11 6 0 1.440953 12.296011 4.227297 12 6 0 -0.100555 10.476667 5.098842 13 6 0 -0.038666 9.218170 4.175108 14 6 0 -1.338839 8.356335 4.398808 15 6 0 -1.389540 7.123640 3.473205 16 6 0 -1.450543 7.914800 5.839180 17 6 0 -2.152700 7.335575 8.106463 18 6 0 -0.848047 7.038441 7.807688 19 6 0 2.953963 4.548828 11.265381 20 6 0 0.132258 6.406760 8.708311 21 6 0 -0.095739 6.328397 10.092228 22 6 0 0.822670 5.719697 10.932876 23 6 0 2.003519 5.176362 10.402569 24 6 0 2.246744 5.254891 9.023648 25 6 0 1.319399 5.864590 8.191074 26 6 0 0.084578 9.642114 2.707056 27 6 0 1.207479 9.275786 1.957888 28 6 0 1.314888 9.671617 0.635666 29 6 0 0.349167 10.428757 -0.005010 30 6 0 -0.774544 10.802225 0.727240 31 6 0 -0.880735 10.407120 2.049843 32 1 0 3.923837 12.145278 6.143256 33 1 0 0.802556 12.637314 3.427678 34 1 0 0.944065 7.993351 5.323826 35 1 0 -2.198283 8.990350 4.176481 36 1 0 -2.696367 7.157754 9.020239 37 1 0 -0.991280 6.758045 10.523270 38 1 0 0.635583 5.668893 11.998067 39 1 0 3.156905 4.837662 8.611334 40 1 0 1.509210 5.917657 7.127578 41 1 0 1.987107 8.683912 2.414939 42 1 0 0.470880 10.717449 -1.040831 43 1 0 -1.564803 11.393675 0.282858 44 1 0 -0.949725 11.103810 4.830408 45 1 0 -0.222607 10.158476 6.132570 46 1 0 -0.525963 6.477910 3.638034 47 1 0 -2.295037 6.546542 3.670768 48 1 0 -1.402695 7.427222 2.425305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955140 0.000000 3 F 8.755178 5.440494 0.000000 4 O 4.660190 4.274979 4.802676 0.000000 5 N 5.441834 3.916515 5.656198 2.895618 0.000000 6 N 5.942169 5.238384 6.305060 3.198420 1.360243 7 N 7.626159 5.354313 5.778091 4.584571 2.195802 8 N 2.563474 5.330460 7.442324 2.802357 4.471876 9 N 9.363756 12.796034 13.190137 9.070942 10.346917 10 C 7.219685 5.893684 6.320380 4.184980 2.096391 11 C 6.592758 4.040949 5.324332 3.862348 1.349547 12 C 4.075139 3.054636 5.863537 2.437282 1.455548 13 C 4.046457 2.905792 4.899777 1.416157 2.529820 14 C 2.859308 3.032702 5.909158 2.456933 3.877257 15 C 3.744565 3.800452 5.633907 3.010669 5.111796 16 C 1.749904 4.277666 7.191843 2.952009 4.305384 17 C 1.725208 6.398287 9.565044 5.006577 5.959813 18 C 2.553990 6.424022 8.816031 4.113404 5.425293 19 C 8.210238 11.683032 12.294423 8.041113 9.346025 20 C 3.997864 7.720065 9.513977 4.798320 6.171906 21 C 4.715040 8.822528 10.874787 6.120738 7.166621 22 C 6.090669 10.053873 11.672527 7.013054 8.097716 23 C 6.786400 10.321831 11.254882 6.826121 8.167613 24 C 6.316933 9.402686 9.946295 5.670331 7.309698 25 C 5.000999 8.075539 9.006452 4.529062 6.267627 26 C 5.290017 2.385697 3.639089 2.370522 3.052991 27 C 6.451941 3.635096 2.356323 2.655772 3.705119 28 C 7.620545 4.080846 1.359650 4.039073 4.720714 29 C 7.877368 3.624777 2.360449 4.961193 5.197646 30 C 6.962762 2.348050 3.618465 4.813960 4.752060 31 C 5.642310 1.368048 4.072840 3.702066 3.716500 32 H 8.006831 6.969135 6.991225 4.925628 3.136917 33 H 6.779873 3.423972 5.094005 4.323601 2.139838 34 H 4.135416 4.825214 5.735027 0.975371 3.313108 35 H 2.835437 2.325490 6.276321 3.369668 4.122604 36 H 2.453629 7.302326 10.641954 6.066515 6.869487 37 H 4.439207 8.837507 11.407986 6.619051 7.399413 38 H 6.782856 10.917355 12.720269 8.030240 8.939738 39 H 7.140009 9.836276 9.780929 5.857648 7.645696 40 H 4.949846 7.450106 7.996811 3.687316 5.771326 41 H 6.590636 4.525824 2.588618 2.255409 3.821394 42 H 8.910010 4.509172 2.602511 6.002768 6.164914 43 H 7.404818 2.555099 4.515798 5.783136 5.477094 44 H 4.110186 2.368910 6.209389 3.375529 2.076041 45 H 3.484955 3.893075 6.789790 2.722233 2.046402 46 H 4.244269 4.656479 5.506728 2.704968 5.279401 47 H 3.492790 4.366356 6.613529 3.991270 6.001822 48 H 4.633931 3.439011 4.929695 3.409729 5.309451 6 7 8 9 10 6 N 0.000000 7 N 2.260448 0.000000 8 N 4.577756 6.546408 0.000000 9 N 9.409848 11.519747 7.644181 0.000000 10 C 1.321629 1.361980 5.873583 10.226440 0.000000 11 C 2.209004 1.323265 5.760817 11.542436 2.097684 12 C 2.453041 3.617301 3.435205 10.157716 3.494871 13 C 3.374203 4.467921 3.014337 10.081168 4.371386 14 C 4.679531 5.946910 2.488223 10.073840 5.801882 15 C 5.858303 7.023105 3.184965 10.379714 6.911019 16 C 4.781036 6.483039 1.302784 8.904428 6.054054 17 C 6.077265 8.077742 2.309358 7.762601 7.392196 18 C 5.354520 7.466938 1.384237 6.866973 6.662899 19 C 8.474709 10.634514 6.504579 1.156544 9.369853 20 C 5.788776 8.015242 2.472059 5.393586 7.020368 21 C 6.685990 8.937948 3.745168 4.828848 7.874745 22 C 7.438819 9.694720 4.892180 3.506020 8.527765 23 C 7.407591 9.622109 5.107569 2.585385 8.412789 24 C 6.605321 8.768707 4.265783 3.507243 7.614169 25 C 5.750160 7.930087 2.882687 4.831171 6.881267 26 C 4.107247 4.439652 4.470245 11.415506 4.749282 27 C 4.500276 4.582473 5.219892 11.570098 4.907015 28 C 5.579502 5.164119 6.564049 12.878281 5.753507 29 C 6.263182 5.605475 7.249608 13.980694 6.409182 30 C 5.987735 5.483615 6.735642 13.864393 6.288036 31 C 4.975871 4.917624 5.415292 12.650093 5.504254 32 H 2.101149 2.154316 6.506008 9.981055 1.079461 33 H 3.237976 2.146005 6.238613 12.462461 3.153883 34 H 3.387023 5.136954 1.958083 8.212416 4.527913 35 H 5.119857 6.150666 3.324225 10.963977 6.179697 36 H 6.926258 8.947855 3.351864 7.719158 8.223450 37 H 7.018644 9.229380 4.086580 5.628557 8.227063 38 H 8.252945 10.496115 5.847835 3.490134 9.310287 39 H 6.886845 8.941446 4.901865 3.492687 7.786182 40 H 5.352806 7.420452 2.537429 5.640699 6.461322 41 H 4.304179 4.662105 4.962113 10.759573 4.729954 42 H 7.207878 6.332337 8.318861 14.976480 7.233486 43 H 6.772689 6.137789 7.497430 14.781287 7.040187 44 H 3.259024 3.964765 4.123211 11.073262 4.122051 45 H 2.518889 4.189778 2.826196 9.327734 3.751637 46 H 5.813828 7.108140 3.012837 9.660134 6.855963 47 H 6.741893 7.994077 3.473747 10.548625 7.854733 48 H 6.197731 7.030293 4.193385 11.345991 7.111804 11 12 13 14 15 11 C 0.000000 12 C 2.538869 0.000000 13 C 3.415421 1.562347 0.000000 14 C 4.824698 2.553273 1.575834 0.000000 15 C 5.944222 3.942965 2.589322 1.542352 0.000000 16 C 5.491259 2.988934 2.541910 1.510663 2.495495 17 C 7.250393 4.808694 4.844466 3.930779 4.700469 18 C 6.760234 4.440494 4.312998 3.687572 4.369006 19 C 10.575570 9.082707 9.001698 8.948468 9.285132 20 C 7.515015 5.444870 5.336962 4.953461 5.498737 21 C 8.507130 6.491692 6.585314 6.170321 6.791008 22 C 9.412490 7.584000 7.658240 7.370076 7.906428 23 C 9.441391 7.787803 7.699870 7.571574 7.957438 24 C 8.557550 6.941244 6.666260 6.623029 6.893635 25 C 7.555758 5.731442 5.405444 5.258927 5.584071 26 C 3.345752 2.539959 1.533002 2.557610 3.017072 27 C 3.785034 3.608138 2.544064 3.645163 3.697624 28 C 4.450074 4.750951 3.816461 4.788891 4.675227 29 C 4.753006 5.123852 4.369133 5.151496 5.103419 30 C 4.403433 4.435218 3.865041 4.447608 4.631473 31 C 3.701277 3.148001 2.576710 3.151700 3.614704 32 H 3.139798 4.480045 5.304997 6.715277 7.783187 33 H 1.078623 2.876942 3.599563 4.884204 5.933630 34 H 4.467904 2.703463 1.945635 2.489792 3.102725 35 H 4.916708 2.731364 2.171600 1.090893 2.152503 36 H 8.154226 5.755934 5.897795 4.963578 5.698995 37 H 8.730642 6.636713 6.874507 6.339114 7.070763 38 H 10.244617 8.441320 8.616882 8.298760 8.882042 39 H 8.819935 7.399123 7.005757 7.094938 7.231613 40 H 7.007118 5.243252 4.691097 4.637318 4.817840 41 H 4.078013 3.843910 2.736308 3.886510 3.867314 42 H 5.584450 6.170908 5.451009 6.199969 6.062438 43 H 5.040573 5.116505 4.712910 5.120306 5.333126 44 H 2.738691 1.089245 2.194330 2.808257 4.228143 45 H 3.311579 1.088455 2.179372 2.738542 4.200498 46 H 6.169789 4.278434 2.834596 2.183581 1.090825 47 H 6.879226 4.722397 3.533153 2.172489 1.091787 48 H 5.919342 4.259399 2.851295 2.182211 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.443173 0.000000 18 C 2.237416 1.371012 0.000000 19 C 7.757132 6.619874 5.710438 0.000000 20 C 3.607125 2.538888 1.473479 4.237044 0.000000 21 C 4.737149 3.031297 2.507838 3.720731 1.404760 22 C 5.994306 4.410499 3.781161 2.454365 2.428459 23 C 6.344612 5.216173 4.281609 1.428841 2.808204 24 C 5.557507 4.952331 3.773241 2.454394 2.428434 25 C 4.172211 3.771794 2.494541 3.722149 1.403847 26 C 3.892353 6.283242 5.802185 10.364356 6.817980 27 C 4.897120 7.270501 6.591742 10.584128 7.413205 28 C 6.149031 8.561196 7.940391 11.913035 8.787804 29 C 6.611618 9.034550 8.600338 12.976142 9.599243 30 C 5.909834 8.268610 8.018991 12.808558 9.156413 31 C 4.571150 6.909046 6.670970 11.573704 7.833532 32 H 6.846413 7.994481 7.184776 9.213190 7.340720 33 H 5.761418 7.663746 7.297696 11.466549 8.194766 34 H 2.450695 4.214936 3.208285 7.155872 3.825054 35 H 2.116717 4.264401 4.338058 9.824727 5.713478 36 H 3.499190 1.078045 2.213776 6.616146 2.943197 37 H 4.846618 2.742881 2.733775 4.582173 2.163288 38 H 6.879528 5.069214 4.651461 2.676987 3.408853 39 H 6.195336 5.889514 4.639926 2.677420 3.408807 40 H 3.795878 4.047011 2.697289 4.591560 2.152658 41 H 4.912677 7.165853 6.310896 9.816519 6.944956 42 H 7.673413 10.099170 9.673208 13.987868 10.665011 43 H 6.556550 8.833040 8.723811 13.707188 9.936679 44 H 3.382044 5.136076 5.040016 9.980754 6.186364 45 H 2.574488 3.948453 3.596083 8.240419 4.564619 46 H 2.786493 4.832051 4.219473 8.602771 5.113318 47 H 2.699503 4.507574 4.410199 9.445688 5.593580 48 H 3.448850 5.731183 5.424835 10.267062 6.547792 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.414618 1.403868 0.000000 24 C 2.789535 2.426764 1.402408 0.000000 25 C 2.414978 2.790199 2.415033 1.387401 0.000000 26 C 8.096543 9.142989 9.101988 7.988869 6.772660 27 C 8.749455 9.661482 9.420806 8.195891 7.106433 28 C 10.128848 11.040493 10.773761 9.525444 8.460359 29 C 10.907113 11.917919 11.774644 10.577635 9.431266 30 C 10.400910 11.512523 11.531694 10.427439 9.190956 31 C 9.051638 10.187334 10.268777 9.217404 7.949207 32 H 8.098610 8.593357 8.390182 7.654197 7.100964 33 H 9.220933 10.206950 10.283833 9.375539 8.296196 34 H 5.156638 6.053567 5.903516 4.783808 3.590767 35 H 6.819292 8.091489 8.424121 7.563527 6.185582 36 H 2.932620 4.255562 5.284476 5.296721 4.299555 37 H 1.082769 2.129872 3.388969 3.872098 3.402446 38 H 2.145227 1.082689 2.158576 3.407991 3.872866 39 H 3.872341 3.408253 2.157205 1.082809 2.146538 40 H 3.396133 3.871798 3.394028 2.139696 1.081605 41 H 8.296232 9.093829 8.723841 7.449874 6.462054 42 H 11.980394 12.979635 12.806406 11.588226 10.464144 43 H 11.137277 12.301094 12.401470 11.340810 10.071211 44 H 7.156857 8.328875 8.654783 7.874677 6.625136 45 H 5.510399 6.621050 6.928924 6.204932 5.005265 46 H 6.470245 7.457105 7.338340 6.179686 4.950929 47 H 6.791145 7.946193 8.103834 7.137890 5.827725 48 H 7.854760 8.958049 8.961328 7.847010 6.564732 26 27 28 29 30 26 C 0.000000 27 C 1.398697 0.000000 28 C 2.409397 1.384374 0.000000 29 C 2.836215 2.432902 1.384321 0.000000 30 C 2.450229 2.787997 2.377475 1.392262 0.000000 31 C 1.396063 2.376764 2.713231 2.394901 1.384437 32 H 5.728281 5.755857 6.577170 7.316139 7.294642 33 H 3.163228 3.691086 4.105262 4.106901 3.625902 34 H 3.210082 3.611588 4.993289 5.889109 5.654379 35 H 2.792035 4.074658 5.034269 5.103271 4.148155 36 H 7.332256 8.342834 9.628642 10.071239 9.260098 37 H 8.400508 9.194527 10.562766 11.230121 10.600216 38 H 10.119929 10.683722 12.065961 12.915579 12.464794 39 H 8.208682 8.231984 9.506389 10.648245 10.639138 40 H 5.953333 6.172015 7.501660 8.518775 8.368923 41 H 2.150139 1.080292 2.143188 3.403452 3.868113 42 H 3.918193 3.407827 2.148664 1.082166 2.164334 43 H 3.415429 3.869977 3.373807 2.162687 1.082496 44 H 2.777582 4.030704 4.977501 5.052137 4.117965 45 H 3.477806 4.500250 5.728602 6.170078 5.471438 46 H 3.354351 3.695379 4.754231 5.444889 5.218642 47 H 4.021676 4.759238 5.657694 5.964457 5.393245 48 H 2.682743 3.232441 3.952894 4.240832 3.829967 31 32 33 34 35 31 C 0.000000 32 H 6.546842 0.000000 33 H 3.115392 4.166396 0.000000 34 H 4.458154 5.175810 5.018147 0.000000 35 H 2.875023 7.162551 4.781850 3.490667 0.000000 36 H 7.901982 8.773798 8.575826 5.254944 5.202739 37 H 9.226425 8.506772 9.387815 5.683815 6.835333 38 H 11.122822 9.329254 11.047096 7.074161 8.957682 39 H 9.506554 7.751183 9.656491 5.065841 8.098813 40 H 7.186828 6.751487 7.703403 2.807386 5.647647 41 H 3.365599 5.443558 4.249493 3.166454 4.551309 42 H 3.387541 8.097699 4.874779 6.939271 6.109635 43 H 2.136230 8.064387 4.128065 6.577840 4.619261 44 H 2.867347 5.153624 2.718415 3.674896 2.540321 45 H 4.142899 4.597879 3.809467 2.589007 3.015642 46 H 4.252870 7.628625 6.304560 2.701747 3.065768 47 H 4.419469 8.725448 6.837520 3.913776 2.497459 48 H 3.048475 8.028397 5.745689 3.772162 2.478496 36 37 38 39 40 36 H 0.000000 37 H 2.307855 0.000000 38 H 4.710208 2.451114 0.000000 39 H 6.309582 4.954877 4.303251 0.000000 40 H 4.775656 4.299934 4.954470 2.466337 0.000000 41 H 8.239786 8.850129 10.136729 7.386297 5.485391 42 H 11.132296 12.310289 13.983129 11.616838 9.530952 43 H 9.775750 11.255400 13.223499 11.603420 9.289054 44 H 6.014715 7.162128 9.133830 8.391926 6.182195 45 H 4.843806 5.606428 7.436188 6.773215 4.687620 46 H 5.843028 6.906625 8.479024 6.402160 4.078324 47 H 5.399212 6.978632 8.871455 7.553353 5.178545 48 H 6.726021 8.135976 9.944047 8.109422 5.733179 41 42 43 44 45 41 H 0.000000 42 H 4.286790 0.000000 43 H 4.950217 2.520603 0.000000 44 H 4.507259 6.053003 4.598103 0.000000 45 H 4.569240 7.228489 6.127506 1.765781 0.000000 46 H 3.560608 6.392118 6.041618 4.795861 4.456602 47 H 4.947950 6.873567 5.958681 4.891147 4.837510 48 H 3.615263 5.133222 4.510999 4.416673 4.753543 46 47 48 46 H 0.000000 47 H 1.770707 0.000000 48 H 1.772163 1.767215 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): 0.2259426 0.0705808 0.0648715 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 3100.8654149766 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.004026 -0.000475 0.001108 Rot= 1.000000 0.000033 -0.000051 0.000095 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2750 2606. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2224 2097. Error on total polarization charges = 0.01795 SCF Done: E(RB3LYP) = -1795.82166176 A.U. after 10 cycles NFock= 10 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 -0.000034239 0.000006652 0.000020427 2 9 0.000013676 0.000003446 -0.000009807 3 9 0.000026832 -0.000006885 -0.000017894 4 8 0.000020179 0.000002378 -0.000068518 5 7 -0.000042855 0.000078195 0.000003053 6 7 0.000029258 0.000005747 0.000004126 7 7 0.000028164 0.000016049 -0.000007571 8 7 -0.000084610 0.000038772 -0.000004599 9 7 -0.000014986 0.000009693 -0.000019269 10 6 -0.000017624 -0.000024024 0.000019323 11 6 -0.000001181 -0.000070318 0.000016312 12 6 -0.000015387 -0.000074804 -0.000022668 13 6 -0.000045554 0.000041708 -0.000039303 14 6 0.000017879 0.000002313 0.000009917 15 6 -0.000010634 0.000003318 0.000012217 16 6 0.000142805 -0.000062186 -0.000017392 17 6 -0.000007025 0.000005139 -0.000035895 18 6 0.000019504 -0.000024220 0.000052487 19 6 0.000033179 -0.000024439 0.000040346 20 6 0.000011701 0.000001394 -0.000013709 21 6 0.000008171 -0.000015960 -0.000038616 22 6 0.000030211 -0.000009136 -0.000031286 23 6 -0.000014025 0.000005674 -0.000000850 24 6 -0.000018339 0.000004754 0.000024086 25 6 -0.000036152 0.000029762 0.000018848 26 6 -0.000013081 -0.000016519 0.000020551 27 6 0.000019391 -0.000003947 -0.000012427 28 6 -0.000054603 0.000009007 0.000052567 29 6 0.000032347 0.000001936 -0.000026054 30 6 0.000005355 -0.000002208 0.000000595 31 6 -0.000022029 -0.000000885 0.000034076 32 1 0.000005877 0.000009621 -0.000002641 33 1 -0.000005644 0.000014696 -0.000000532 34 1 -0.000019049 0.000002977 0.000034082 35 1 0.000011386 0.000034654 -0.000003885 36 1 0.000005208 0.000005704 0.000003122 37 1 -0.000006669 -0.000002929 -0.000001378 38 1 0.000010540 -0.000005154 -0.000002768 39 1 -0.000003158 0.000000046 0.000008507 40 1 -0.000000967 0.000000249 -0.000003862 41 1 0.000002894 -0.000000562 -0.000003688 42 1 -0.000006896 0.000001562 0.000005542 43 1 -0.000003362 0.000001535 -0.000001216 44 1 -0.000009505 0.000021642 -0.000010408 45 1 0.000021322 -0.000003291 0.000016648 46 1 0.000003837 0.000003818 0.000000815 47 1 -0.000010565 -0.000014790 -0.000002453 48 1 -0.000001579 -0.000000181 0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142805 RMS 0.000026787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078503 RMS 0.000014698 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= -4.48D-07 DEPred=-3.90D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.11D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00072 0.00233 0.00290 0.00505 0.00733 Eigenvalues --- 0.00848 0.01006 0.01261 0.01524 0.01590 Eigenvalues --- 0.01761 0.01834 0.01967 0.02036 0.02055 Eigenvalues --- 0.02114 0.02119 0.02140 0.02154 0.02158 Eigenvalues --- 0.02161 0.02188 0.02190 0.02193 0.02205 Eigenvalues --- 0.02228 0.02237 0.02260 0.02276 0.02284 Eigenvalues --- 0.02317 0.02418 0.02463 0.02499 0.02775 Eigenvalues --- 0.03776 0.04338 0.04561 0.05035 0.05416 Eigenvalues --- 0.05491 0.05583 0.05744 0.05864 0.06118 Eigenvalues --- 0.06865 0.08065 0.08660 0.09727 0.12832 Eigenvalues --- 0.15678 0.15854 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16073 0.16137 0.16674 0.18099 Eigenvalues --- 0.18250 0.19405 0.20502 0.22038 0.22210 Eigenvalues --- 0.22358 0.22889 0.22975 0.23590 0.23674 Eigenvalues --- 0.24274 0.24494 0.24702 0.24958 0.24999 Eigenvalues --- 0.25010 0.25057 0.25365 0.25737 0.26495 Eigenvalues --- 0.26924 0.27796 0.28363 0.28767 0.29321 Eigenvalues --- 0.30362 0.32105 0.33588 0.34579 0.34711 Eigenvalues --- 0.34761 0.34846 0.35028 0.35236 0.35541 Eigenvalues --- 0.35637 0.35650 0.35664 0.35690 0.35758 Eigenvalues --- 0.35840 0.35964 0.36143 0.36248 0.36775 Eigenvalues --- 0.37390 0.37644 0.41331 0.41542 0.42173 Eigenvalues --- 0.42515 0.42831 0.43812 0.45194 0.46058 Eigenvalues --- 0.46309 0.46401 0.46716 0.47014 0.47277 Eigenvalues --- 0.47941 0.48257 0.49146 0.49570 0.50946 Eigenvalues --- 0.51363 0.53076 0.53813 0.54894 0.59719 Eigenvalues --- 0.63649 0.68905 1.32218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.01813306D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22010 -0.60490 -0.23616 -0.45801 -0.18395 RFO-DIIS coefs: 0.06317 0.18283 0.07397 -0.04177 -0.01528 Iteration 1 RMS(Cart)= 0.00555363 RMS(Int)= 0.00001484 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30684 0.00004 0.00018 0.00003 0.00022 3.30706 R2 3.26017 -0.00001 -0.00013 -0.00002 -0.00014 3.26003 R3 2.58524 -0.00002 0.00001 -0.00002 -0.00001 2.58523 R4 2.56937 0.00003 -0.00019 0.00004 -0.00014 2.56922 R5 2.67615 -0.00001 0.00011 -0.00017 -0.00006 2.67609 R6 1.84318 0.00003 -0.00003 -0.00000 -0.00003 1.84315 R7 2.57049 0.00003 -0.00019 0.00018 -0.00001 2.57047 R8 2.55027 -0.00003 0.00021 -0.00014 0.00008 2.55035 R9 2.75059 0.00001 0.00006 0.00001 0.00007 2.75066 R10 2.49752 -0.00002 -0.00011 0.00003 -0.00008 2.49744 R11 2.57377 0.00000 0.00022 -0.00007 0.00014 2.57391 R12 2.50061 0.00002 -0.00025 0.00018 -0.00007 2.50054 R13 2.46191 -0.00006 -0.00003 -0.00004 -0.00007 2.46183 R14 2.61583 0.00002 0.00000 0.00007 0.00007 2.61590 R15 2.18555 -0.00003 0.00013 -0.00006 0.00007 2.18562 R16 2.03989 0.00000 -0.00008 0.00006 -0.00002 2.03987 R17 2.03830 0.00001 -0.00005 0.00004 -0.00001 2.03829 R18 2.95241 -0.00002 -0.00005 0.00008 0.00002 2.95243 R19 2.05837 0.00002 -0.00006 0.00004 -0.00002 2.05835 R20 2.05688 0.00001 -0.00005 0.00002 -0.00003 2.05685 R21 2.97789 -0.00004 0.00047 -0.00019 0.00028 2.97817 R22 2.89695 -0.00004 -0.00013 0.00001 -0.00012 2.89683 R23 2.91462 0.00000 -0.00004 -0.00002 -0.00006 2.91456 R24 2.85474 0.00001 -0.00020 0.00019 -0.00001 2.85473 R25 2.06149 0.00001 -0.00010 0.00003 -0.00007 2.06142 R26 2.06136 0.00000 -0.00004 0.00001 -0.00003 2.06133 R27 2.06318 0.00002 0.00001 0.00001 0.00002 2.06320 R28 2.06182 -0.00000 -0.00007 0.00005 -0.00002 2.06180 R29 2.59084 -0.00000 0.00007 -0.00002 0.00005 2.59089 R30 2.03721 -0.00000 -0.00005 0.00002 -0.00003 2.03718 R31 2.78447 -0.00001 0.00016 -0.00008 0.00007 2.78454 R32 2.70012 0.00003 -0.00017 0.00008 -0.00009 2.70003 R33 2.65461 -0.00003 0.00013 -0.00004 0.00008 2.65469 R34 2.65289 -0.00004 0.00011 -0.00005 0.00006 2.65294 R35 2.61894 0.00001 0.00003 -0.00005 -0.00002 2.61892 R36 2.04614 0.00000 -0.00009 0.00003 -0.00006 2.04608 R37 2.65293 -0.00004 0.00006 -0.00003 0.00003 2.65295 R38 2.04599 -0.00000 -0.00006 0.00003 -0.00003 2.04595 R39 2.65017 -0.00002 0.00000 -0.00003 -0.00002 2.65014 R40 2.62181 0.00002 0.00009 -0.00004 0.00005 2.62186 R41 2.04621 -0.00001 -0.00005 0.00002 -0.00003 2.04618 R42 2.04394 0.00000 -0.00006 0.00002 -0.00005 2.04389 R43 2.64316 0.00001 0.00000 0.00002 0.00002 2.64317 R44 2.63818 -0.00001 -0.00019 0.00008 -0.00010 2.63807 R45 2.61609 -0.00003 -0.00001 -0.00001 -0.00002 2.61607 R46 2.04146 0.00000 0.00006 -0.00003 0.00004 2.04149 R47 2.61599 -0.00001 0.00016 -0.00005 0.00010 2.61609 R48 2.63099 0.00001 -0.00013 0.00003 -0.00010 2.63090 R49 2.04500 -0.00001 0.00006 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0.00032 D115 0.00104 -0.00000 0.00042 -0.00033 0.00010 0.00114 D116 -3.14112 -0.00000 0.00008 -0.00004 0.00004 -3.14108 D117 0.00006 0.00000 -0.00026 0.00023 -0.00003 0.00003 D118 -3.14097 0.00000 -0.00040 0.00028 -0.00012 -3.14109 D119 -3.14096 -0.00000 0.00008 -0.00006 0.00002 -3.14094 D120 0.00119 -0.00000 -0.00005 -0.00001 -0.00006 0.00113 D121 3.13935 -0.00000 -0.00005 -0.00008 -0.00014 3.13922 D122 -0.00180 -0.00000 -0.00018 0.00013 -0.00005 -0.00185 D123 -0.00279 -0.00000 0.00008 -0.00013 -0.00005 -0.00284 D124 3.13924 0.00000 -0.00006 0.00009 0.00003 3.13927 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.033671 0.001800 NO RMS Displacement 0.005554 0.001200 NO Predicted change in Energy=-4.628156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936168 8.063819 6.752935 2 9 0 -2.000984 10.800821 2.729262 3 9 0 2.419030 9.295707 -0.063110 4 8 0 1.113935 8.455043 4.481469 5 7 0 1.105946 11.291662 5.063562 6 7 0 2.106178 11.106874 5.966685 7 7 0 2.633173 12.780518 4.541486 8 7 0 -0.479454 7.370989 6.516057 9 7 0 3.722642 4.040824 11.964669 10 6 0 2.994688 12.018162 5.610744 11 6 0 1.442737 12.295798 4.227099 12 6 0 -0.099700 10.476826 5.098163 13 6 0 -0.038925 9.218069 4.174690 14 6 0 -1.339585 8.356943 4.399330 15 6 0 -1.391464 7.124150 3.473976 16 6 0 -1.450523 7.915990 5.839933 17 6 0 -2.152486 7.337822 8.107501 18 6 0 -0.848099 7.039594 7.808533 19 6 0 2.954411 4.549597 11.265637 20 6 0 0.132080 6.407449 8.709029 21 6 0 -0.100740 6.319077 10.091584 22 6 0 0.817868 5.710437 10.932038 23 6 0 2.003783 5.176963 10.402985 24 6 0 2.251730 5.265138 9.025503 25 6 0 1.324137 5.874794 8.193131 26 6 0 0.084024 9.641625 2.706567 27 6 0 1.206577 9.274630 1.957188 28 6 0 1.314022 9.670147 0.634884 29 6 0 0.348419 10.427638 -0.005674 30 6 0 -0.774893 10.801792 0.726740 31 6 0 -0.881004 10.407001 2.049485 32 1 0 3.927022 12.140760 6.140781 33 1 0 0.803694 12.638520 3.428613 34 1 0 0.943567 7.993329 5.323558 35 1 0 -2.198851 8.991290 4.177440 36 1 0 -2.695890 7.161438 9.021695 37 1 0 -1.000599 6.740273 10.521892 38 1 0 0.626865 5.651882 11.996117 39 1 0 3.165706 4.855480 8.614080 40 1 0 1.517717 5.935328 7.130738 41 1 0 1.985983 8.682294 2.414066 42 1 0 0.470009 10.716112 -1.041587 43 1 0 -1.564885 11.393610 0.282392 44 1 0 -0.948389 11.104558 4.829634 45 1 0 -0.221995 10.158984 6.131953 46 1 0 -0.528352 6.477730 3.638426 47 1 0 -2.297356 6.547808 3.671997 48 1 0 -1.404961 7.427714 2.426085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955370 0.000000 3 F 8.755237 5.440518 0.000000 4 O 4.660038 4.274999 4.802415 0.000000 5 N 5.441658 3.917000 5.656040 2.895739 0.000000 6 N 5.941686 5.238640 6.303700 3.197284 1.360236 7 N 7.625964 5.355256 5.778588 4.584913 2.195832 8 N 2.563507 5.330911 7.442526 2.802429 4.471567 9 N 9.364102 12.796492 13.190174 9.071327 10.346354 10 C 7.219175 5.894200 6.319475 4.184294 2.096320 11 C 6.592747 4.041990 5.325372 3.863188 1.349588 12 C 4.075099 3.054758 5.863257 2.437382 1.455588 13 C 4.046438 2.905863 4.899646 1.416125 2.529942 14 C 2.859101 3.033004 5.909470 2.456853 3.877421 15 C 3.744418 3.800529 5.634404 3.010538 5.111946 16 C 1.750019 4.278029 7.191869 2.951685 4.305049 17 C 1.725131 6.398497 9.565091 5.006575 5.959513 18 C 2.554086 6.424559 8.816289 4.113688 5.425241 19 C 8.210552 11.683468 12.294418 8.041443 9.345481 20 C 3.998001 7.720705 9.514337 4.798848 6.171983 21 C 4.714907 8.826139 10.877839 6.124637 7.173820 22 C 6.090656 10.057010 11.675237 7.016435 8.103831 23 C 6.786746 10.322401 11.255027 6.826565 8.167319 24 C 6.317552 9.400638 9.943659 5.667302 7.302656 25 C 5.001619 8.073167 9.003719 4.525296 6.259734 26 C 5.290003 2.385688 3.639097 2.370436 3.053255 27 C 6.451945 3.635080 2.356288 2.655616 3.705145 28 C 7.620693 4.080944 1.359575 4.038902 4.720783 29 C 7.877497 3.624753 2.360508 4.961008 5.197839 30 C 6.962947 2.348062 3.618467 4.813823 4.752425 31 C 5.642398 1.368045 4.072868 3.701955 3.716887 32 H 8.006221 6.969587 6.989752 4.924560 3.136852 33 H 6.779792 3.425266 5.096650 4.325071 2.139729 34 H 4.135267 4.825221 5.734926 0.975356 3.312546 35 H 2.834963 2.326107 6.276923 3.369651 4.122936 36 H 2.453425 7.302240 10.641954 6.066451 6.868735 37 H 4.438833 8.843862 11.413430 6.625587 7.412560 38 H 6.782595 10.922077 12.724554 8.035228 8.949690 39 H 7.140740 9.832235 9.775826 5.851931 7.633691 40 H 4.950788 7.444949 7.990992 3.678400 5.756134 41 H 6.590590 4.525860 2.588476 2.255275 3.821399 42 H 8.910179 4.509133 2.602624 6.002601 6.165105 43 H 7.405123 2.555142 4.515767 5.783035 5.477527 44 H 4.110529 2.368919 6.208897 3.375549 2.076059 45 H 3.484548 3.892951 6.789630 2.722540 2.046423 46 H 4.244222 4.656644 5.507216 2.705104 5.279761 47 H 3.492642 4.366314 6.614096 3.991201 6.001921 48 H 4.633666 3.438751 4.930355 3.409522 5.309522 6 7 8 9 10 6 N 0.000000 7 N 2.260531 0.000000 8 N 4.576476 6.546020 0.000000 9 N 9.408392 11.518370 7.644278 0.000000 10 C 1.321586 1.362055 5.872433 10.224491 0.000000 11 C 2.209040 1.323228 5.760894 11.541775 2.097644 12 C 2.452995 3.617386 3.435238 10.157821 3.494809 13 C 3.373469 4.468298 3.014593 10.081519 4.370993 14 C 4.678889 5.947355 2.488466 10.074194 5.801549 15 C 5.857404 7.023658 3.185427 10.380407 6.910532 16 C 4.779950 6.482759 1.302745 8.904546 6.053118 17 C 6.076600 8.077248 2.309292 7.763058 7.391399 18 C 5.353777 7.466663 1.384274 6.867152 6.662089 19 C 8.473268 10.633225 6.504629 1.156579 9.367972 20 C 5.788100 8.014979 2.472147 5.393723 7.019543 21 C 6.693898 8.945842 3.746243 4.828782 7.882840 22 C 7.445535 9.701573 4.892991 3.505944 8.534758 23 C 7.406422 9.621193 5.107683 2.585372 8.411271 24 C 6.595713 8.759728 4.265125 3.507311 7.603676 25 C 5.739627 7.920677 2.881687 4.831229 6.870257 26 C 4.106632 4.440466 4.470515 11.415821 4.749119 27 C 4.499163 4.583124 5.220138 11.570349 4.906402 28 C 5.578512 5.164893 6.564365 12.878462 5.753000 29 C 6.262599 5.606497 7.249928 13.980912 6.409107 30 C 5.987542 5.484757 6.736014 13.864688 6.288306 31 C 4.975694 4.918647 5.415614 12.650401 5.504489 32 H 2.101120 2.154316 6.504505 9.978398 1.079452 33 H 3.237934 2.146076 6.239043 12.462139 3.153886 34 H 3.385179 5.136496 1.958150 8.212790 4.526462 35 H 5.119606 6.151360 3.324279 10.964129 6.179738 36 H 6.925273 8.946801 3.351823 7.719902 8.222228 37 H 7.033433 9.244139 4.088534 5.628289 8.242439 38 H 8.264342 10.507818 5.848959 3.490033 9.322504 39 H 6.871043 8.926133 4.900682 3.492891 7.768738 40 H 5.333497 7.403046 2.535281 5.640721 6.441482 41 H 4.302805 4.662640 4.962281 10.759798 4.729086 42 H 7.207331 6.333385 8.319214 14.976709 7.233454 43 H 6.772747 6.138981 7.497880 14.781644 7.040675 44 H 3.259336 3.964777 4.123525 11.073554 4.122216 45 H 2.519166 4.189751 2.826081 9.328055 3.751699 46 H 5.812960 7.108860 3.013480 9.661045 6.855526 47 H 6.741052 7.994548 3.474344 10.549585 7.854250 48 H 6.196786 7.030929 4.193763 11.346714 7.111341 11 12 13 14 15 11 C 0.000000 12 C 2.539000 0.000000 13 C 3.416209 1.562358 0.000000 14 C 4.825511 2.553348 1.575981 0.000000 15 C 5.945236 3.942978 2.589374 1.542319 0.000000 16 C 5.491348 2.988784 2.541860 1.510658 2.495647 17 C 7.250150 4.808679 4.844530 3.930643 4.700464 18 C 6.760347 4.440808 4.313389 3.687768 4.369299 19 C 10.574962 9.082807 9.002012 8.948769 9.285738 20 C 7.515196 5.445356 5.337514 4.953770 5.499148 21 C 8.514441 6.497779 6.589204 6.171660 6.790202 22 C 9.418792 7.589104 7.661548 7.371219 7.905847 23 C 9.441089 7.788089 7.700315 7.571939 7.958040 24 C 8.550400 6.936491 6.663569 6.622558 6.895523 25 C 7.548032 5.725805 5.402157 5.258270 5.586215 26 C 3.347051 2.539891 1.532939 2.557834 3.017227 27 C 3.786255 3.607957 2.543972 3.645428 3.697976 28 C 4.451362 4.750811 3.816421 4.789278 4.675703 29 C 4.754358 5.123708 4.369043 5.151814 5.103743 30 C 4.404821 4.435180 3.864995 4.447929 4.631686 31 C 3.702611 3.147975 2.576656 3.151952 3.614810 32 H 3.139728 4.479980 5.304373 6.714691 7.782321 33 H 1.078616 2.876880 3.600850 4.885472 5.935406 34 H 4.467957 2.703140 1.945553 2.489818 3.103029 35 H 4.917662 2.731480 2.171800 1.090857 2.152428 36 H 8.153406 5.755528 5.897681 4.963371 5.699131 37 H 8.744036 6.647578 6.881225 6.341475 7.069177 38 H 10.254995 8.449246 8.621814 8.300329 8.880772 39 H 8.807529 7.390811 7.000717 7.093801 7.234317 40 H 6.992305 5.231883 4.683774 4.635621 4.821674 41 H 4.079169 3.843800 2.736258 3.886712 3.867605 42 H 5.585755 6.170766 5.450935 6.200313 6.062803 43 H 5.041869 5.116532 4.712909 5.120671 5.333345 44 H 2.738537 1.089233 2.194292 2.808484 4.228211 45 H 3.311462 1.088441 2.179384 2.738310 4.200323 46 H 6.171033 4.278708 2.834886 2.183693 1.090809 47 H 6.880103 4.722375 3.533200 2.172397 1.091798 48 H 5.920412 4.259201 2.851148 2.182071 1.091058 16 17 18 19 20 16 C 0.000000 17 C 2.443132 0.000000 18 C 2.237491 1.371038 0.000000 19 C 7.757210 6.620303 5.710582 0.000000 20 C 3.607220 2.539029 1.473517 4.237147 0.000000 21 C 4.737993 3.030526 2.507990 3.720673 1.404803 22 C 5.994964 4.410146 3.781321 2.454313 2.428559 23 C 6.344757 5.216620 4.281800 1.428793 2.808355 24 C 5.557117 4.953368 3.773414 2.454376 2.428569 25 C 4.171661 3.772889 2.494652 3.722128 1.403878 26 C 3.892382 6.283277 5.802540 10.364630 6.818486 27 C 4.897121 7.270549 6.592065 10.584332 7.413678 28 C 6.149172 8.561333 7.940769 11.913179 8.788288 29 C 6.611785 9.034661 8.600717 12.976325 9.599728 30 C 5.910082 8.268765 8.019431 12.808825 9.156953 31 C 4.571322 6.909131 6.671368 11.573982 7.834047 32 H 6.845230 7.993536 7.183668 9.210640 7.339505 33 H 5.761792 7.663446 7.297951 11.466264 8.195127 34 H 2.450365 4.214922 3.208548 7.156193 3.825564 35 H 2.116636 4.263975 4.338027 9.824830 5.713560 36 H 3.499127 1.078030 2.213806 6.616864 2.943412 37 H 4.848245 2.741020 2.734076 4.581956 2.163378 38 H 6.880430 5.068384 4.651572 2.676957 3.408906 39 H 6.194529 5.890824 4.640032 2.677492 3.408887 40 H 3.794687 4.048635 2.697387 4.591485 2.152648 41 H 4.912572 7.165873 6.311162 9.816688 6.945390 42 H 7.673620 10.099314 9.673614 13.988064 10.665519 43 H 6.556918 8.833290 8.724335 13.707524 9.937288 44 H 3.382278 5.136395 5.040618 9.981057 6.187079 45 H 2.574020 3.948232 3.596320 8.240721 4.565161 46 H 2.786687 4.832204 4.219919 8.603585 5.113915 47 H 2.699814 4.507638 4.410569 9.446548 5.594064 48 H 3.448891 5.731087 5.425078 10.267685 6.548192 21 22 23 24 25 21 C 0.000000 22 C 1.385874 0.000000 23 C 2.414625 1.403882 0.000000 24 C 2.789522 2.426752 1.402395 0.000000 25 C 2.414909 2.790149 2.415024 1.387426 0.000000 26 C 8.100119 9.146099 9.102392 7.986334 6.769733 27 C 8.752872 9.664496 9.421141 8.193256 7.103498 28 C 10.132147 11.043408 10.774056 9.522914 8.457654 29 C 10.910391 11.920818 11.774974 10.575261 9.428723 30 C 10.404302 11.515506 11.532106 10.425183 9.188483 31 C 9.055125 10.190369 10.269190 9.215075 7.946568 32 H 8.107016 8.600700 8.388070 7.642147 7.088688 33 H 9.227597 10.212733 10.283818 9.369565 8.289722 34 H 5.160210 6.056603 5.903945 4.781079 3.587127 35 H 6.820549 8.092538 8.424288 7.562777 6.184640 36 H 2.930707 4.254564 5.285171 5.298576 4.301464 37 H 1.082736 2.129696 3.388862 3.872060 3.402438 38 H 2.145182 1.082670 2.158592 3.407976 3.872800 39 H 3.872313 3.408258 2.157220 1.082793 2.146527 40 H 3.396068 3.871724 3.393963 2.139641 1.081581 41 H 8.299608 9.096828 8.724133 7.447058 6.458924 42 H 11.983621 12.982507 12.806751 11.585937 10.461736 43 H 11.140684 12.304101 12.401955 11.338725 10.068940 44 H 7.162922 8.333998 8.655284 7.870508 6.620266 45 H 5.517088 6.626590 6.929382 6.200134 4.999326 46 H 6.469255 7.456394 7.339139 6.182219 4.953845 47 H 6.788854 7.944432 8.104641 7.141389 5.831707 48 H 7.854294 8.957747 8.961939 7.848594 6.566457 26 27 28 29 30 26 C 0.000000 27 C 1.398707 0.000000 28 C 2.409477 1.384365 0.000000 29 C 2.836190 2.432836 1.384376 0.000000 30 C 2.450192 2.787911 2.377525 1.392211 0.000000 31 C 1.396007 2.376716 2.713335 2.394908 1.384476 32 H 5.727838 5.754821 6.576215 7.315742 7.294702 33 H 3.165542 3.693665 4.108114 4.109696 3.628446 34 H 3.210036 3.611558 4.993257 5.889038 5.654317 35 H 2.792476 4.075137 5.034961 5.103933 4.148844 36 H 7.332127 8.342786 9.628687 10.071210 9.260058 37 H 8.406756 9.200475 10.568565 11.235932 10.606219 38 H 10.124646 10.688333 12.070470 12.920076 12.469376 39 H 8.203820 8.226864 9.501439 10.643600 10.634711 40 H 5.946881 6.165497 7.495764 8.513312 8.363595 41 H 2.150191 1.080311 2.143099 3.403378 3.868046 42 H 3.918184 3.407794 2.148710 1.082182 2.164279 43 H 3.415403 3.869886 3.373823 2.162595 1.082488 44 H 2.777312 4.030318 4.977145 5.051746 4.117707 45 H 3.477726 4.500174 5.728532 6.169928 5.471310 46 H 3.354638 3.695834 4.754696 5.445179 5.218832 47 H 4.021782 4.759587 5.658189 5.964769 5.393404 48 H 2.682750 3.232815 3.953451 4.241149 3.830034 31 32 33 34 35 31 C 0.000000 32 H 6.546887 0.000000 33 H 3.117672 4.166389 0.000000 34 H 4.458074 5.173978 5.018783 0.000000 35 H 2.875614 7.162415 4.783127 3.490602 0.000000 36 H 7.901848 8.772473 8.574852 5.254893 5.202135 37 H 9.232599 8.522960 9.399968 5.689693 6.837759 38 H 11.127458 9.342459 11.056514 7.078539 8.959242 39 H 9.502061 7.731243 9.645926 5.060785 8.097356 40 H 7.181146 6.729944 7.690796 2.798377 5.645684 41 H 3.365583 5.442152 4.251921 3.166457 4.551682 42 H 3.387552 8.097343 4.877467 6.939227 6.110325 43 H 2.136283 8.064737 4.130214 6.577810 4.620006 44 H 2.867117 5.153878 2.717664 3.674670 2.540652 45 H 4.142747 4.598027 3.808962 2.588841 3.015227 46 H 4.253031 7.627716 6.306639 2.702453 3.065793 47 H 4.419499 8.724614 6.839043 3.914174 2.497154 48 H 3.048362 8.027566 5.747671 3.772380 2.478362 36 37 38 39 40 36 H 0.000000 37 H 2.302604 0.000000 38 H 4.708147 2.450831 0.000000 39 H 6.312045 4.954825 4.303271 0.000000 40 H 4.778446 4.299975 4.954379 2.466221 0.000000 41 H 8.239763 8.855957 10.141317 7.380815 5.478329 42 H 11.132307 12.316007 13.987593 11.612309 9.525780 43 H 9.775779 11.261408 13.228097 11.599253 9.284132 44 H 6.014592 7.172970 9.141749 8.384437 6.172333 45 H 4.843144 5.618307 7.444659 6.764955 4.675835 46 H 5.843394 6.904640 8.477472 6.405848 4.083728 47 H 5.399503 6.974215 8.868186 7.558651 5.185827 48 H 6.726029 8.134997 9.943209 8.111638 5.736115 41 42 43 44 45 41 H 0.000000 42 H 4.286739 0.000000 43 H 4.950144 2.520460 0.000000 44 H 4.506981 6.052602 4.597937 0.000000 45 H 4.569296 7.228343 6.127399 1.765728 0.000000 46 H 3.561045 6.392428 6.041791 4.796138 4.456811 47 H 4.948274 6.873932 5.958836 4.891196 4.837261 48 H 3.615608 5.133598 4.511023 4.416411 4.753178 46 47 48 46 H 0.000000 47 H 1.770710 0.000000 48 H 1.772198 1.767173 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): 0.2259645 0.0705864 0.0648608 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 3100.8637998042 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-91077.chk" B after Tr= -0.006117 -0.001222 0.002283 Rot= 1.000000 0.000069 -0.000087 0.000139 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 1043. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2471 588. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166218 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002133 0.000014380 0.000010819 2 9 0.000012318 -0.000008124 -0.000002905 3 9 0.000052449 -0.000015611 -0.000041686 4 8 0.000031230 0.000010460 -0.000054023 5 7 -0.000060394 0.000046046 -0.000015278 6 7 0.000018113 0.000022585 0.000000657 7 7 0.000035528 -0.000017175 0.000038296 8 7 -0.000071464 0.000040208 -0.000018615 9 7 -0.000057685 0.000046253 -0.000065085 10 6 0.000029727 0.000017541 -0.000012867 11 6 -0.000067009 -0.000103484 0.000035828 12 6 0.000004580 -0.000056902 -0.000026223 13 6 -0.000096865 0.000019998 -0.000024238 14 6 0.000127492 0.000031178 0.000018397 15 6 -0.000049697 0.000001610 0.000016380 16 6 0.000056569 -0.000077918 -0.000000018 17 6 -0.000012238 -0.000009090 -0.000019034 18 6 0.000020812 -0.000018910 0.000055200 19 6 0.000086455 -0.000079593 0.000103130 20 6 0.000028007 -0.000001247 -0.000017355 21 6 0.000021600 -0.000024742 -0.000038391 22 6 0.000016692 0.000004729 -0.000069752 23 6 -0.000009311 0.000013966 -0.000011254 24 6 -0.000057274 0.000025297 0.000026621 25 6 -0.000042869 0.000025646 0.000021953 26 6 0.000012061 -0.000025061 0.000017472 27 6 0.000054643 -0.000034672 -0.000020330 28 6 -0.000141887 0.000043094 0.000078663 29 6 0.000090806 -0.000015248 -0.000055582 30 6 -0.000009779 -0.000002124 0.000033467 31 6 -0.000036646 0.000033757 -0.000005120 32 1 0.000010990 0.000008664 0.000003304 33 1 0.000006305 0.000020842 -0.000021013 34 1 -0.000017062 -0.000007617 0.000029371 35 1 -0.000000069 0.000057221 -0.000013428 36 1 -0.000001262 0.000000209 0.000002100 37 1 -0.000010122 0.000005559 0.000004950 38 1 0.000012721 -0.000007518 0.000007830 39 1 0.000006557 -0.000004100 0.000008066 40 1 0.000004279 -0.000000706 -0.000007169 41 1 -0.000007906 0.000013329 0.000002530 42 1 -0.000007281 -0.000000910 0.000013763 43 1 -0.000011652 0.000002394 0.000002154 44 1 -0.000010777 0.000029772 -0.000012742 45 1 0.000021092 -0.000008039 0.000027845 46 1 0.000015002 0.000010283 0.000006698 47 1 -0.000003601 -0.000019818 -0.000004069 48 1 0.000004690 -0.000006410 -0.000009317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141887 RMS 0.000037544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098168 RMS 0.000019469 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= -4.22D-07 DEPred=-4.63D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 2.02D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00234 0.00289 0.00404 0.00713 Eigenvalues --- 0.00848 0.01020 0.01265 0.01517 0.01581 Eigenvalues --- 0.01761 0.01832 0.01974 0.02039 0.02056 Eigenvalues --- 0.02113 0.02120 0.02140 0.02155 0.02158 Eigenvalues --- 0.02161 0.02188 0.02192 0.02194 0.02206 Eigenvalues --- 0.02228 0.02238 0.02261 0.02279 0.02285 Eigenvalues --- 0.02323 0.02423 0.02473 0.02508 0.02793 Eigenvalues --- 0.03898 0.04344 0.04569 0.05039 0.05413 Eigenvalues --- 0.05497 0.05608 0.05769 0.05858 0.06084 Eigenvalues --- 0.06859 0.08103 0.08674 0.09721 0.12845 Eigenvalues --- 0.15692 0.15921 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16020 0.16124 0.16293 0.16652 0.18248 Eigenvalues --- 0.18293 0.19561 0.21028 0.22043 0.22274 Eigenvalues --- 0.22346 0.22975 0.23210 0.23576 0.23704 Eigenvalues --- 0.24317 0.24460 0.24702 0.24962 0.25002 Eigenvalues --- 0.25021 0.25089 0.25380 0.25744 0.26626 Eigenvalues --- 0.26968 0.27486 0.28387 0.28900 0.29224 Eigenvalues --- 0.30194 0.32159 0.33801 0.34584 0.34718 Eigenvalues --- 0.34770 0.34864 0.35028 0.35229 0.35544 Eigenvalues --- 0.35642 0.35653 0.35669 0.35692 0.35766 Eigenvalues --- 0.35852 0.36006 0.36138 0.36247 0.37043 Eigenvalues --- 0.37447 0.37783 0.41362 0.41575 0.42171 Eigenvalues --- 0.42743 0.43039 0.43878 0.45195 0.46071 Eigenvalues --- 0.46284 0.46400 0.46746 0.47061 0.47191 Eigenvalues --- 0.48075 0.48400 0.49021 0.49491 0.50916 Eigenvalues --- 0.51365 0.53012 0.53869 0.55984 0.59746 Eigenvalues --- 0.63701 0.72994 1.34552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.57513100D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17844 0.49637 -0.46570 -0.33045 -0.09022 RFO-DIIS coefs: 0.03425 0.12860 0.03140 0.02857 -0.01125 Iteration 1 RMS(Cart)= 0.00316259 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30706 0.00001 0.00023 -0.00006 0.00018 3.30723 R2 3.26003 -0.00000 -0.00008 0.00001 -0.00007 3.25996 R3 2.58523 -0.00001 -0.00002 -0.00001 -0.00003 2.58520 R4 2.56922 0.00007 -0.00008 0.00007 -0.00001 2.56921 R5 2.67609 0.00000 0.00005 -0.00004 0.00001 2.67610 R6 1.84315 0.00003 0.00003 -0.00001 0.00002 1.84318 R7 2.57047 0.00004 -0.00004 0.00006 0.00002 2.57050 R8 2.55035 -0.00007 0.00005 -0.00007 -0.00002 2.55033 R9 2.75066 -0.00003 0.00007 -0.00006 0.00001 2.75068 R10 2.49744 0.00001 -0.00008 0.00004 -0.00004 2.49740 R11 2.57391 -0.00004 0.00014 -0.00009 0.00005 2.57396 R12 2.50054 0.00005 -0.00007 0.00005 -0.00001 2.50052 R13 2.46183 -0.00006 -0.00006 -0.00004 -0.00011 2.46172 R14 2.61590 0.00001 0.00003 0.00001 0.00005 2.61594 R15 2.18562 -0.00010 0.00007 -0.00007 0.00000 2.18562 R16 2.03987 0.00001 -0.00003 0.00003 -0.00000 2.03987 R17 2.03829 0.00002 -0.00002 0.00003 0.00001 2.03830 R18 2.95243 -0.00002 -0.00002 0.00000 -0.00001 2.95242 R19 2.05835 0.00003 -0.00003 0.00004 0.00001 2.05837 R20 2.05685 0.00003 -0.00004 0.00004 0.00000 2.05686 R21 2.97817 -0.00009 0.00028 -0.00029 -0.00001 2.97817 R22 2.89683 -0.00002 -0.00015 0.00007 -0.00008 2.89676 R23 2.91456 0.00001 -0.00003 0.00001 -0.00001 2.91455 R24 2.85473 0.00001 -0.00003 0.00004 0.00001 2.85474 R25 2.06142 0.00004 -0.00004 0.00006 0.00001 2.06144 R26 2.06133 0.00001 -0.00002 0.00002 -0.00000 2.06133 R27 2.06320 0.00001 0.00002 0.00000 0.00002 2.06322 R28 2.06180 0.00001 -0.00004 0.00004 0.00000 2.06180 R29 2.59089 0.00000 0.00000 0.00002 0.00002 2.59091 R30 2.03718 0.00000 -0.00002 0.00002 -0.00001 2.03717 R31 2.78454 -0.00003 0.00007 -0.00007 -0.00000 2.78454 R32 2.70003 0.00006 -0.00008 0.00009 0.00001 2.70004 R33 2.65469 -0.00004 0.00004 -0.00004 0.00001 2.65470 R34 2.65294 -0.00006 0.00004 -0.00005 -0.00001 2.65293 R35 2.61892 -0.00001 0.00005 -0.00006 -0.00002 2.61891 R36 2.04608 0.00001 -0.00004 0.00003 -0.00001 2.04606 R37 2.65295 -0.00005 -0.00000 -0.00002 -0.00002 2.65293 R38 2.04595 0.00001 -0.00004 0.00003 -0.00001 2.04594 R39 2.65014 -0.00003 0.00000 -0.00003 -0.00003 2.65011 R40 2.62186 0.00000 0.00006 -0.00004 0.00001 2.62187 R41 2.04618 0.00000 -0.00004 0.00003 -0.00001 2.04618 R42 2.04389 0.00001 -0.00002 0.00001 -0.00001 2.04388 R43 2.64317 0.00001 0.00002 0.00001 0.00003 2.64320 R44 2.63807 0.00002 -0.00013 0.00010 -0.00003 2.63804 R45 2.61607 -0.00002 -0.00002 -0.00000 -0.00003 2.61604 R46 2.04149 -0.00001 0.00004 -0.00004 0.00000 2.04149 R47 2.61609 -0.00004 0.00010 -0.00008 0.00002 2.61611 R48 2.63090 0.00004 -0.00008 0.00006 -0.00002 2.63088 R49 2.04503 -0.00001 0.00003 -0.00003 -0.00000 2.04503 R50 2.61628 -0.00001 0.00007 -0.00004 0.00003 2.61631 R51 2.04561 0.00001 -0.00002 0.00002 0.00000 2.04561 A1 1.55924 0.00001 -0.00010 0.00007 -0.00003 1.55921 A2 1.87538 -0.00003 0.00013 -0.00020 -0.00008 1.87530 A3 1.90613 -0.00002 0.00010 -0.00008 0.00002 1.90615 A4 2.11442 0.00003 -0.00027 0.00018 -0.00009 2.11433 A5 2.26262 -0.00002 0.00017 -0.00009 0.00007 2.26269 A6 1.79454 0.00002 -0.00019 0.00014 -0.00004 1.79449 A7 1.79289 0.00002 -0.00019 0.00014 -0.00005 1.79284 A8 1.96733 0.00003 0.00007 0.00002 0.00009 1.96742 A9 2.00307 -0.00003 0.00023 -0.00018 0.00005 2.00312 A10 2.12556 0.00002 -0.00007 0.00009 0.00003 2.12559 A11 2.15453 0.00001 -0.00016 0.00008 -0.00008 2.15445 A12 1.92816 0.00000 0.00004 -0.00002 0.00002 1.92817 A13 2.15003 0.00002 -0.00021 0.00016 -0.00004 2.14999 A14 2.20496 -0.00002 0.00016 -0.00014 0.00002 2.20498 A15 1.98750 -0.00000 -0.00004 0.00002 -0.00002 1.98748 A16 1.89325 -0.00001 0.00004 -0.00006 -0.00003 1.89322 A17 1.85367 -0.00001 -0.00006 -0.00001 -0.00007 1.85360 A18 1.92720 -0.00000 0.00003 -0.00004 -0.00001 1.92719 A19 1.90763 0.00001 0.00004 0.00004 0.00008 1.90771 A20 1.89114 0.00001 -0.00001 0.00005 0.00004 1.89119 A21 1.91530 0.00001 0.00008 0.00000 0.00008 1.91538 A22 1.92472 0.00001 0.00003 -0.00008 -0.00005 1.92468 A23 1.86612 -0.00002 0.00003 -0.00005 -0.00002 1.86610 A24 1.90062 -0.00002 -0.00010 0.00001 -0.00009 1.90053 A25 1.92473 0.00002 -0.00015 0.00015 -0.00000 1.92473 A26 1.93230 0.00001 0.00012 -0.00004 0.00008 1.93238 A27 1.95950 0.00002 0.00004 -0.00002 0.00002 1.95952 A28 1.93481 0.00004 -0.00018 0.00023 0.00004 1.93486 A29 1.87901 -0.00004 0.00012 -0.00019 -0.00007 1.87893 A30 1.91385 -0.00005 0.00014 -0.00012 0.00002 1.91387 A31 1.89260 0.00002 -0.00001 0.00004 0.00003 1.89262 A32 1.88165 0.00001 -0.00011 0.00007 -0.00004 1.88160 A33 1.93543 -0.00003 0.00024 -0.00026 -0.00002 1.93541 A34 1.91881 0.00003 -0.00011 0.00016 0.00005 1.91886 A35 1.93292 0.00001 -0.00014 0.00012 -0.00002 1.93290 A36 1.89268 0.00000 0.00001 -0.00000 0.00001 1.89269 A37 1.89596 0.00000 0.00009 -0.00008 0.00001 1.89597 A38 1.88683 -0.00001 -0.00008 0.00006 -0.00002 1.88681 A39 1.97944 -0.00001 -0.00001 -0.00004 -0.00004 1.97940 A40 2.13554 -0.00002 -0.00041 0.00014 -0.00027 2.13527 A41 2.16797 0.00003 0.00042 -0.00010 0.00031 2.16828 A42 1.93105 -0.00001 0.00017 -0.00009 0.00008 1.93113 A43 2.10103 0.00000 -0.00009 0.00002 -0.00007 2.10096 A44 2.25093 0.00000 -0.00008 0.00007 -0.00001 2.25092 A45 1.98765 -0.00002 -0.00013 0.00004 -0.00009 1.98756 A46 2.08995 -0.00001 0.00007 -0.00009 -0.00002 2.08994 A47 2.20547 0.00003 0.00006 0.00005 0.00011 2.20558 A48 2.11552 0.00000 0.00007 -0.00002 0.00004 2.11557 A49 2.09789 0.00001 0.00003 0.00001 0.00005 2.09794 A50 2.06976 -0.00001 -0.00010 0.00001 -0.00009 2.06967 A51 2.11135 0.00001 0.00006 -0.00001 0.00004 2.11140 A52 2.09948 -0.00000 0.00002 0.00004 0.00005 2.09954 A53 2.07226 -0.00000 -0.00007 -0.00002 -0.00010 2.07216 A54 2.09240 0.00002 -0.00002 0.00005 0.00003 2.09243 A55 2.09768 0.00000 -0.00001 0.00001 -0.00000 2.09768 A56 2.09307 -0.00003 0.00003 -0.00006 -0.00003 2.09304 A57 2.09597 0.00002 -0.00003 0.00004 0.00001 2.09598 A58 2.09788 0.00003 0.00000 0.00005 0.00005 2.09793 A59 2.08934 -0.00004 0.00003 -0.00008 -0.00006 2.08928 A60 2.09290 0.00003 -0.00005 0.00007 0.00002 2.09292 A61 2.09285 -0.00003 0.00005 -0.00007 -0.00001 2.09284 A62 2.09743 -0.00000 -0.00001 -0.00000 -0.00001 2.09742 A63 2.11058 -0.00000 0.00008 -0.00003 0.00005 2.11063 A64 2.08484 0.00000 -0.00005 0.00006 0.00001 2.08485 A65 2.08774 -0.00000 -0.00003 -0.00003 -0.00006 2.08769 A66 2.10016 -0.00000 -0.00003 0.00001 -0.00002 2.10014 A67 2.14937 -0.00001 0.00002 -0.00000 0.00002 2.14938 A68 2.03361 0.00001 0.00001 -0.00001 -0.00000 2.03361 A69 2.09333 -0.00002 0.00010 -0.00009 0.00001 2.09334 A70 2.09013 0.00001 0.00006 -0.00003 0.00003 2.09016 A71 2.09973 0.00002 -0.00016 0.00012 -0.00004 2.09968 A72 2.06550 -0.00001 0.00003 -0.00003 0.00000 2.06550 A73 2.07151 -0.00003 0.00012 -0.00012 0.00000 2.07151 A74 2.14618 0.00004 -0.00015 0.00015 -0.00000 2.14618 A75 2.05603 -0.00002 0.00006 -0.00007 -0.00001 2.05602 A76 2.10646 0.00002 -0.00001 0.00004 0.00003 2.10649 A77 2.12070 0.00001 -0.00004 0.00003 -0.00002 2.12068 A78 2.08040 0.00000 0.00003 -0.00001 0.00002 2.08042 A79 2.11743 0.00001 -0.00007 0.00005 -0.00002 2.11742 A80 2.08536 -0.00001 0.00004 -0.00004 -0.00000 2.08535 A81 2.08274 -0.00000 0.00003 -0.00001 0.00002 2.08276 A82 2.04362 0.00001 0.00001 -0.00001 0.00000 2.04362 A83 2.15683 -0.00001 -0.00004 0.00003 -0.00002 2.15681 A84 3.14059 0.00001 -0.00022 0.00023 0.00001 3.14060 A85 3.14300 -0.00001 0.00022 -0.00024 -0.00002 3.14298 D1 -0.00064 -0.00001 -0.00009 -0.00009 -0.00018 -0.00082 D2 3.11868 -0.00001 -0.00022 -0.00000 -0.00023 3.11845 D3 0.00631 0.00001 -0.00003 0.00013 0.00010 0.00641 D4 -3.11664 0.00000 -0.00045 0.00004 -0.00041 -3.11705 D5 1.30369 -0.00001 -0.00120 0.00028 -0.00093 1.30276 D6 -0.79002 0.00001 -0.00115 0.00031 -0.00084 -0.79086 D7 -2.89196 0.00000 -0.00133 0.00043 -0.00090 -2.89286 D8 -0.00378 -0.00000 0.00007 -0.00000 0.00007 -0.00371 D9 -3.13874 -0.00001 -0.00048 -0.00001 -0.00049 -3.13923 D10 0.00337 0.00000 -0.00009 -0.00001 -0.00009 0.00328 D11 -3.12877 -0.00000 0.00031 -0.00025 0.00006 -3.12871 D12 3.13760 0.00001 0.00053 0.00000 0.00053 3.13813 D13 0.00545 0.00000 0.00092 -0.00024 0.00069 0.00614 D14 -1.62838 -0.00001 0.00039 -0.00044 -0.00005 -1.62843 D15 2.50144 -0.00000 0.00035 -0.00036 -0.00000 2.50143 D16 0.47185 -0.00000 0.00038 -0.00038 -0.00000 0.47184 D17 1.52135 -0.00002 -0.00029 -0.00045 -0.00074 1.52061 D18 -0.63203 -0.00001 -0.00033 -0.00037 -0.00070 -0.63272 D19 -2.66161 -0.00001 -0.00030 -0.00040 -0.00069 -2.66231 D20 0.00310 0.00000 -0.00004 0.00001 -0.00003 0.00307 D21 3.13775 -0.00000 0.00004 -0.00011 -0.00007 3.13768 D22 -0.00117 -0.00000 -0.00001 -0.00001 -0.00002 -0.00119 D23 -3.13569 0.00000 -0.00009 0.00011 0.00002 -3.13567 D24 -0.00137 -0.00000 0.00006 0.00001 0.00007 -0.00130 D25 3.13041 0.00000 -0.00035 0.00026 -0.00009 3.13032 D26 -0.00523 0.00001 0.00019 0.00001 0.00020 -0.00503 D27 -3.12407 0.00000 0.00034 -0.00008 0.00026 -3.12381 D28 0.01037 0.00000 -0.00022 0.00010 -0.00012 0.01025 D29 3.13716 0.00000 -0.00008 0.00012 0.00004 3.13720 D30 0.94489 -0.00000 -0.00018 0.00011 -0.00007 0.94482 D31 3.05323 0.00000 -0.00015 0.00002 -0.00013 3.05310 D32 -1.10642 0.00001 -0.00016 0.00008 -0.00009 -1.10651 D33 3.07970 -0.00001 -0.00013 0.00001 -0.00012 3.07957 D34 -1.09515 -0.00001 -0.00011 -0.00008 -0.00019 -1.09534 D35 1.02839 -0.00001 -0.00012 -0.00002 -0.00014 1.02824 D36 -1.12474 0.00000 -0.00011 0.00008 -0.00003 -1.12477 D37 0.98360 0.00001 -0.00008 -0.00001 -0.00009 0.98351 D38 3.10714 0.00001 -0.00010 0.00005 -0.00005 3.10709 D39 -1.08582 0.00002 -0.00006 -0.00006 -0.00012 -1.08594 D40 1.06137 -0.00000 0.00002 -0.00007 -0.00005 1.06133 D41 3.11557 0.00001 -0.00014 0.00003 -0.00012 3.11545 D42 3.09482 0.00002 -0.00011 -0.00002 -0.00013 3.09469 D43 -1.04117 -0.00000 -0.00003 -0.00003 -0.00006 -1.04123 D44 1.01303 0.00000 -0.00020 0.00006 -0.00013 1.01289 D45 0.97590 0.00001 0.00007 -0.00019 -0.00013 0.97577 D46 3.12309 -0.00001 0.00015 -0.00020 -0.00005 3.12303 D47 -1.10590 -0.00000 -0.00002 -0.00011 -0.00013 -1.10602 D48 -0.01612 0.00000 -0.00032 0.00018 -0.00014 -0.01626 D49 3.13589 0.00000 0.00001 -0.00007 -0.00006 3.13583 D50 2.06533 0.00001 -0.00029 0.00023 -0.00006 2.06527 D51 -1.06584 0.00001 0.00004 -0.00001 0.00002 -1.06582 D52 -2.11321 -0.00001 -0.00044 0.00033 -0.00011 -2.11333 D53 1.03880 -0.00000 -0.00011 0.00008 -0.00003 1.03877 D54 1.03297 0.00001 0.00016 -0.00031 -0.00016 1.03282 D55 3.12586 0.00001 0.00025 -0.00038 -0.00013 3.12573 D56 -1.07331 0.00002 -0.00002 -0.00012 -0.00014 -1.07345 D57 -1.12596 -0.00002 0.00026 -0.00050 -0.00024 -1.12620 D58 0.96692 -0.00002 0.00035 -0.00056 -0.00021 0.96671 D59 3.05094 -0.00001 0.00008 -0.00031 -0.00023 3.05071 D60 3.10680 -0.00001 0.00032 -0.00053 -0.00021 3.10658 D61 -1.08350 -0.00001 0.00041 -0.00060 -0.00019 -1.08369 D62 1.00051 0.00000 0.00014 -0.00034 -0.00020 1.00031 D63 2.32117 -0.00000 0.00133 -0.00005 0.00128 2.32245 D64 -0.84514 -0.00000 0.00117 0.00005 0.00122 -0.84392 D65 -1.78867 0.00001 0.00136 -0.00001 0.00135 -1.78732 D66 1.32820 0.00001 0.00120 0.00009 0.00129 1.32949 D67 0.26858 0.00001 0.00136 0.00001 0.00137 0.26995 D68 -2.89773 0.00002 0.00120 0.00011 0.00131 -2.89642 D69 -0.01062 -0.00001 0.00015 -0.00016 -0.00001 -0.01064 D70 -3.13625 -0.00001 -0.00001 -0.00018 -0.00019 -3.13644 D71 3.11028 0.00000 0.00061 -0.00006 0.00056 3.11084 D72 -0.01535 0.00000 0.00046 -0.00008 0.00038 -0.01497 D73 2.89992 0.00001 0.00396 0.00017 0.00413 2.90405 D74 -0.24500 0.00001 0.00396 0.00020 0.00416 -0.24084 D75 -0.25849 0.00001 0.00412 0.00020 0.00431 -0.25417 D76 2.87978 0.00001 0.00412 0.00022 0.00435 2.88412 D77 3.12915 0.00000 0.00021 0.00001 0.00022 3.12938 D78 -0.02710 -0.00000 0.00052 -0.00007 0.00045 -0.02665 D79 -0.00916 0.00000 0.00021 -0.00002 0.00019 -0.00897 D80 3.11777 -0.00000 0.00052 -0.00010 0.00042 3.11819 D81 -3.13096 -0.00000 -0.00016 -0.00002 -0.00018 -3.13114 D82 0.00337 -0.00000 -0.00010 -0.00001 -0.00011 0.00326 D83 0.00739 -0.00000 -0.00015 0.00000 -0.00015 0.00724 D84 -3.14146 0.00000 -0.00009 0.00001 -0.00008 -3.14154 D85 0.00493 -0.00000 -0.00011 0.00000 -0.00011 0.00482 D86 3.13852 -0.00000 0.00001 0.00001 0.00001 3.13853 D87 -3.12223 0.00000 -0.00041 0.00008 -0.00033 -3.12257 D88 0.01136 0.00000 -0.00030 0.00008 -0.00021 0.01115 D89 3.14061 0.00000 -0.00008 0.00010 0.00002 3.14063 D90 0.00123 0.00000 -0.00005 0.00003 -0.00002 0.00121 D91 0.00700 0.00000 -0.00020 0.00009 -0.00011 0.00689 D92 -3.13238 0.00000 -0.00017 0.00002 -0.00014 -3.13253 D93 3.14084 -0.00000 0.00014 -0.00011 0.00003 3.14086 D94 0.00137 -0.00000 0.00007 -0.00008 -0.00001 0.00136 D95 -0.00297 -0.00000 0.00011 -0.00004 0.00007 -0.00291 D96 3.14074 -0.00000 0.00004 -0.00001 0.00003 3.14077 D97 -0.00142 0.00000 -0.00001 0.00003 0.00002 -0.00140 D98 -3.13574 -0.00000 -0.00007 0.00002 -0.00005 -3.13578 D99 3.13805 0.00000 0.00006 -0.00001 0.00006 3.13811 D100 0.00373 -0.00000 0.00000 -0.00002 -0.00001 0.00372 D101 -3.13303 0.00000 0.00019 -0.00009 0.00010 -3.13293 D102 0.00948 -0.00000 0.00036 -0.00026 0.00010 0.00958 D103 -0.00118 0.00000 -0.00012 0.00014 0.00002 -0.00117 D104 3.14132 -0.00000 0.00005 -0.00003 0.00002 3.14134 D105 -0.00711 -0.00000 -0.00024 0.00013 -0.00011 -0.00722 D106 3.13395 -0.00000 -0.00010 0.00001 -0.00009 3.13386 D107 -3.13865 -0.00000 0.00007 -0.00011 -0.00003 -3.13868 D108 0.00241 -0.00000 0.00022 -0.00023 -0.00001 0.00239 D109 3.14126 0.00000 -0.00000 -0.00002 -0.00002 3.14124 D110 -0.00054 0.00000 -0.00008 0.00008 0.00000 -0.00053 D111 -0.00126 0.00000 -0.00017 0.00015 -0.00002 -0.00128 D112 3.14014 0.00001 -0.00025 0.00025 -0.00000 3.14013 D113 -3.14066 -0.00000 0.00011 -0.00011 -0.00001 -3.14066 D114 0.00032 0.00000 -0.00003 0.00007 0.00003 0.00035 D115 0.00114 -0.00000 0.00019 -0.00021 -0.00002 0.00111 D116 -3.14108 -0.00000 0.00005 -0.00003 0.00001 -3.14106 D117 0.00003 0.00000 -0.00009 0.00012 0.00003 0.00006 D118 -3.14109 0.00000 -0.00017 0.00020 0.00003 -3.14106 D119 -3.14094 -0.00000 0.00005 -0.00006 -0.00001 -3.14095 D120 0.00113 0.00000 -0.00003 0.00002 -0.00001 0.00112 D121 3.13922 0.00000 0.00003 -0.00002 0.00001 3.13923 D122 -0.00185 -0.00000 -0.00011 0.00010 -0.00001 -0.00186 D123 -0.00284 -0.00000 0.00010 -0.00010 0.00001 -0.00284 D124 3.13927 -0.00000 -0.00004 0.00002 -0.00001 3.13926 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.020344 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-2.137435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936861 8.062995 6.752691 2 9 0 -2.000778 10.801700 2.729880 3 9 0 2.417849 9.295074 -0.063859 4 8 0 1.113409 8.453931 4.480700 5 7 0 1.107160 11.290453 5.063481 6 7 0 2.107411 11.104857 5.966438 7 7 0 2.635693 12.777746 4.540763 8 7 0 -0.479709 7.371530 6.516340 9 7 0 3.723710 4.043783 11.965442 10 6 0 2.996674 12.015231 5.610119 11 6 0 1.444758 12.294051 4.226712 12 6 0 -0.098959 10.476310 5.098200 13 6 0 -0.039107 9.217709 4.174467 14 6 0 -1.340159 8.357273 4.399455 15 6 0 -1.393184 7.124752 3.473816 16 6 0 -1.450822 7.916054 5.840006 17 6 0 -2.153186 7.337020 8.107229 18 6 0 -0.848530 7.039544 7.808639 19 6 0 2.955193 4.551977 11.266303 20 6 0 0.131825 6.407854 8.709263 21 6 0 -0.103507 6.314544 10.091072 22 6 0 0.815441 5.706579 10.931629 23 6 0 2.004228 5.178640 10.403503 24 6 0 2.254628 5.271637 9.026797 25 6 0 1.326687 5.880617 8.194305 26 6 0 0.083636 9.641481 2.706431 27 6 0 1.205833 9.274095 1.956686 28 6 0 1.313188 9.669891 0.634473 29 6 0 0.347831 10.428060 -0.005674 30 6 0 -0.775120 10.802578 0.727091 31 6 0 -0.881147 10.407505 2.049775 32 1 0 3.929227 12.137121 6.139932 33 1 0 0.805816 12.637228 3.428335 34 1 0 0.943295 7.992811 5.323179 35 1 0 -2.199117 8.992236 4.178094 36 1 0 -2.696684 7.160523 9.021340 37 1 0 -1.005770 6.731138 10.520811 38 1 0 0.622423 5.644194 11.995123 39 1 0 3.170799 4.866245 8.616041 40 1 0 1.522282 5.944878 7.132506 41 1 0 1.985054 8.681232 2.413196 42 1 0 0.469304 10.716741 -1.041543 43 1 0 -1.564914 11.394899 0.283059 44 1 0 -0.947325 11.104603 4.829935 45 1 0 -0.221168 10.158417 6.131987 46 1 0 -0.530292 6.477874 3.637613 47 1 0 -2.299255 6.548783 3.672157 48 1 0 -1.407120 7.428619 2.426018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955781 0.000000 3 F 8.755357 5.440511 0.000000 4 O 4.660414 4.274992 4.802302 0.000000 5 N 5.442795 3.917123 5.655887 2.895778 0.000000 6 N 5.942709 5.238742 6.303662 3.197321 1.360249 7 N 7.627244 5.355456 5.777456 4.584357 2.195834 8 N 2.563509 5.330760 7.442773 2.802400 4.470672 9 N 9.364296 12.795891 13.190352 9.071077 10.343965 10 C 7.220282 5.894316 6.318885 4.183913 2.096277 11 C 6.594011 4.042194 5.324450 3.862748 1.349579 12 C 4.076164 3.054789 5.863146 2.437449 1.455595 13 C 4.046922 2.905859 4.899594 1.416131 2.529929 14 C 2.858981 3.033006 5.909591 2.456815 3.877351 15 C 3.743562 3.800337 5.634662 3.010571 5.111929 16 C 1.750113 4.278118 7.191935 2.951661 4.304977 17 C 1.725097 6.398681 9.565302 5.006979 5.960192 18 C 2.554134 6.424585 8.816625 4.113985 5.425020 19 C 8.210739 11.682945 12.294644 8.041257 9.343301 20 C 3.998061 7.720550 9.514705 4.799029 6.171124 21 C 4.714845 8.827307 10.879495 6.126510 7.176493 22 C 6.090648 10.057835 11.676719 7.017921 8.105548 23 C 6.786921 10.321985 11.255300 6.826469 8.165465 24 C 6.317815 9.399002 9.942570 5.665366 7.297307 25 C 5.001886 8.071495 9.002578 4.523084 6.254324 26 C 5.290296 2.385674 3.639101 2.370388 3.053260 27 C 6.452158 3.635074 2.356273 2.655534 3.705079 28 C 7.620868 4.080943 1.359570 4.038804 4.720676 29 C 7.877705 3.624752 2.360513 4.960933 5.197754 30 C 6.963210 2.348064 3.618455 4.813758 4.752398 31 C 5.642703 1.368030 4.072877 3.701905 3.716906 32 H 8.007318 6.969703 6.989171 4.924203 3.136823 33 H 6.781045 3.425488 5.095494 4.324588 2.139700 34 H 4.135703 4.825207 5.735012 0.975366 3.311908 35 H 2.834837 2.326118 6.277121 3.369595 4.122764 36 H 2.453347 7.302392 10.642161 6.066887 6.869512 37 H 4.438658 8.846362 11.416224 6.628866 7.418509 38 H 6.782492 10.923635 12.726803 8.037552 8.953372 39 H 7.141064 9.829635 9.773541 5.848537 7.625597 40 H 4.951226 7.442029 7.988337 3.673500 5.747031 41 H 6.590802 4.525873 2.588419 2.255217 3.821353 42 H 8.910353 4.509119 2.602659 6.002528 6.165008 43 H 7.405400 2.555150 4.515753 5.782984 5.477529 44 H 4.111766 2.368912 6.208704 3.375597 2.076053 45 H 3.485836 3.892963 6.789571 2.722703 2.046378 46 H 4.243571 4.656371 5.507181 2.705060 5.279704 47 H 3.491285 4.366266 6.614453 3.991191 6.001906 48 H 4.632779 3.438378 4.930875 3.409699 5.309574 6 7 8 9 10 6 N 0.000000 7 N 2.260573 0.000000 8 N 4.575293 6.544906 0.000000 9 N 9.405277 11.514849 7.644301 0.000000 10 C 1.321565 1.362079 5.871152 10.220699 0.000000 11 C 2.209057 1.323221 5.759963 11.538998 2.097617 12 C 2.452952 3.617411 3.434494 10.156240 3.494751 13 C 3.373429 4.467951 3.014444 10.081051 4.370720 14 C 4.678717 5.947096 2.488627 10.074380 5.801249 15 C 5.857351 7.023287 3.186265 10.381843 6.910241 16 C 4.779693 6.482567 1.302688 8.904562 6.052794 17 C 6.077192 8.078028 2.309252 7.763319 7.392041 18 C 5.353323 7.466310 1.384298 6.867239 6.661573 19 C 8.470392 10.630063 6.504658 1.156579 9.364523 20 C 5.786870 8.013817 2.472156 5.393809 7.018171 21 C 6.696854 8.948861 3.746659 4.828790 7.885930 22 C 7.447397 9.703499 4.893287 3.505950 8.536705 23 C 7.403934 9.618570 5.107715 2.585376 8.408356 24 C 6.588924 8.752793 4.264803 3.507344 7.596076 25 C 5.732853 7.914054 2.881225 4.831268 6.862970 26 C 4.106674 4.440036 4.470507 11.415500 4.748882 27 C 4.499182 4.582305 5.220273 11.570266 4.905966 28 C 5.578509 5.163998 6.564549 12.878453 5.752546 29 C 6.262611 5.605838 7.250094 13.980815 6.408792 30 C 5.987580 5.484435 6.736079 13.864390 6.288157 31 C 4.975743 4.918457 5.415579 12.649984 5.504391 32 H 2.101116 2.154292 6.503173 9.974013 1.079451 33 H 3.237943 2.146087 6.238263 12.459679 3.153874 34 H 3.384343 5.135366 1.958204 8.212502 4.525324 35 H 5.119328 6.151179 3.324221 10.964025 6.179437 36 H 6.926004 8.947794 3.351795 7.720315 8.223074 37 H 7.040144 9.251091 4.089331 5.628217 8.249612 38 H 8.268559 10.512293 5.849398 3.490011 9.327136 39 H 6.860865 8.915496 4.900143 3.492942 7.757182 40 H 5.322356 7.392219 2.534357 5.640719 6.429672 41 H 4.302842 4.661683 4.962476 10.759845 4.728555 42 H 7.207344 6.332702 8.319414 14.976688 7.233137 43 H 6.772805 6.138844 7.497930 14.781290 7.040630 44 H 3.259302 3.964977 4.122919 11.072002 4.122264 45 H 2.519014 4.189813 2.825121 9.326307 3.751615 46 H 5.812905 7.108272 3.014672 9.663025 6.855114 47 H 6.740937 7.994258 3.475203 10.551289 7.853955 48 H 6.196872 7.030622 4.194530 11.348266 7.111182 11 12 13 14 15 11 C 0.000000 12 C 2.539042 0.000000 13 C 3.415914 1.562351 0.000000 14 C 4.825332 2.553261 1.575978 0.000000 15 C 5.944949 3.942915 2.589383 1.542312 0.000000 16 C 5.491262 2.988765 2.541902 1.510665 2.495664 17 C 7.250915 4.809287 4.844887 3.930587 4.700125 18 C 6.760120 4.440687 4.313557 3.687905 4.369736 19 C 10.572462 9.081357 9.001611 8.948962 9.287109 20 C 7.514277 5.444756 5.337497 4.953929 5.499954 21 C 8.517179 6.499929 6.590806 6.172241 6.790270 22 C 9.420549 7.590478 7.662736 7.371709 7.906213 23 C 9.439006 7.786844 7.700012 7.572135 7.959292 24 C 8.544647 6.932666 6.661666 6.622382 6.897547 25 C 7.542404 5.721776 5.400062 5.258021 5.588254 26 C 3.346645 2.539850 1.532899 2.557872 3.017251 27 C 3.785530 3.607896 2.543936 3.645513 3.698142 28 C 4.450585 4.750719 3.816377 4.789396 4.675902 29 C 4.753763 5.123620 4.369011 5.151954 5.103904 30 C 4.404509 4.435115 3.864962 4.448038 4.631729 31 C 3.702424 3.147927 2.576618 3.152005 3.614767 32 H 3.139685 4.479931 5.304121 6.714384 7.782036 33 H 1.078621 2.876914 3.600517 4.885315 5.935070 34 H 4.467031 2.702716 1.945514 2.490033 3.103675 35 H 4.917537 2.731252 2.171749 1.090865 2.152448 36 H 8.154331 5.756184 5.898042 4.963284 5.698720 37 H 8.750244 6.652317 6.884297 6.342486 7.068603 38 H 10.258900 8.452058 8.623821 8.301006 8.880732 39 H 8.798734 7.385076 6.997593 7.093350 7.236937 40 H 6.982954 5.225007 4.679674 4.634953 4.824734 41 H 4.078384 3.843781 2.736258 3.886801 3.867821 42 H 5.585152 6.170670 5.450903 6.200460 6.062979 43 H 5.041726 5.116484 4.712887 5.120781 5.333346 44 H 2.738745 1.089241 2.194281 2.808462 4.228128 45 H 3.311542 1.088442 2.179440 2.738235 4.200311 46 H 6.170557 4.278651 2.834814 2.183673 1.090808 47 H 6.879918 4.722327 3.533235 2.172432 1.091807 48 H 5.920147 4.259139 2.851206 2.182048 1.091060 16 17 18 19 20 16 C 0.000000 17 C 2.443132 0.000000 18 C 2.237530 1.371048 0.000000 19 C 7.757234 6.620555 5.710669 0.000000 20 C 3.607225 2.539108 1.473516 4.237233 0.000000 21 C 4.738317 3.030227 2.508024 3.720679 1.404807 22 C 5.995194 4.410025 3.781357 2.454312 2.428586 23 C 6.344787 5.216855 4.281882 1.428798 2.808436 24 C 5.556882 4.953810 3.773459 2.454402 2.428602 25 C 4.171365 3.773355 2.494679 3.722161 1.403872 26 C 3.892422 6.283512 5.802718 10.364376 6.818552 27 C 4.897170 7.270794 6.592343 10.584310 7.413914 28 C 6.149250 8.561549 7.941059 11.913229 8.788557 29 C 6.611907 9.034866 8.600978 12.976292 9.599940 30 C 5.910203 8.268954 8.019610 12.808600 9.157031 31 C 4.571401 6.909320 6.671487 11.573637 7.834034 32 H 6.844874 7.994184 7.183095 9.206674 7.337999 33 H 5.761775 7.664199 7.297807 11.464067 8.194361 34 H 2.450470 4.215352 3.208874 7.155962 3.825721 35 H 2.116616 4.263795 4.337966 9.824740 5.713476 36 H 3.499126 1.078026 2.213809 6.617257 2.943530 37 H 4.848920 2.740262 2.734175 4.581892 2.163410 38 H 6.880782 5.068076 4.651597 2.676926 3.408921 39 H 6.194117 5.891386 4.640057 2.677525 3.408902 40 H 3.794133 4.049347 2.697444 4.591479 2.152645 41 H 4.912614 7.166167 6.311509 9.816792 6.945730 42 H 7.673750 10.099504 9.673892 13.988103 10.665768 43 H 6.557060 8.833463 8.724487 13.707246 9.937326 44 H 3.382395 5.137065 5.040551 9.979649 6.186534 45 H 2.574003 3.948994 3.596125 8.239092 4.564392 46 H 2.786804 4.832120 4.220688 8.605497 5.115167 47 H 2.699785 4.506941 4.410888 9.448148 5.594859 48 H 3.448887 5.730721 5.425497 10.269152 6.549006 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.414630 1.403870 0.000000 24 C 2.789468 2.426688 1.402380 0.000000 25 C 2.414844 2.790090 2.415034 1.387434 0.000000 26 C 8.101632 9.147288 9.102227 7.984721 6.768016 27 C 8.754516 9.665877 9.421195 8.191832 7.101985 28 C 10.133738 11.044773 10.774174 9.521662 8.456349 29 C 10.911874 11.922066 11.775018 10.574030 9.427463 30 C 10.405655 11.516583 11.531974 10.423809 9.187088 31 C 9.056462 10.191390 10.268943 9.213525 7.944966 32 H 8.110293 8.602785 8.384756 7.633685 7.080785 33 H 9.230128 10.214373 10.282008 9.364494 8.284779 34 H 5.161897 6.057881 5.903799 4.779244 3.584930 35 H 6.820918 8.092795 8.424212 7.562316 6.184126 36 H 2.929945 4.254196 5.285529 5.299378 4.302286 37 H 1.082731 2.129626 3.388821 3.872004 3.402407 38 H 2.145170 1.082667 2.158560 3.407910 3.872738 39 H 3.872256 3.408199 2.157197 1.082790 2.146523 40 H 3.396020 3.871659 3.393938 2.139608 1.081575 41 H 8.301390 9.098366 8.724307 7.445651 6.457408 42 H 11.985097 12.983773 12.806859 11.584818 10.460597 43 H 11.141940 12.305085 12.401776 11.337380 10.067596 44 H 7.164933 8.335268 8.654096 7.866998 6.616657 45 H 5.519380 6.627970 6.927945 6.195975 4.994855 46 H 6.469617 7.457115 7.340918 6.184989 4.956665 47 H 6.788125 7.944216 8.106065 7.144307 5.834700 48 H 7.854529 8.958271 8.963257 7.850558 6.568345 26 27 28 29 30 26 C 0.000000 27 C 1.398720 0.000000 28 C 2.409485 1.384351 0.000000 29 C 2.836199 2.432830 1.384386 0.000000 30 C 2.450183 2.787891 2.377517 1.392202 0.000000 31 C 1.395992 2.376714 2.713349 2.394928 1.384493 32 H 5.727628 5.754419 6.575786 7.315447 7.294569 33 H 3.164994 3.692753 4.107089 4.108843 3.627950 34 H 3.210061 3.611632 4.993333 5.889116 5.654358 35 H 2.792539 4.075265 5.035152 5.104161 4.149040 36 H 7.332353 8.343031 9.628891 10.071388 9.260213 37 H 8.409603 9.203372 10.571354 11.238610 10.608807 38 H 10.126618 10.690499 12.072604 12.922071 12.471191 39 H 8.201033 8.224186 9.499008 10.641283 10.632302 40 H 5.943460 6.162219 7.492922 8.510692 8.360900 41 H 2.150222 1.080312 2.143060 3.403358 3.868025 42 H 3.918193 3.407797 2.148735 1.082181 2.164260 43 H 3.415395 3.869868 3.373814 2.162577 1.082490 44 H 2.777206 4.030187 4.976969 5.051560 4.117549 45 H 3.477723 4.500166 5.728487 6.169875 5.471262 46 H 3.354463 3.695741 4.754603 5.445055 5.218635 47 H 4.021887 4.759812 5.658497 5.965090 5.393623 48 H 2.682861 3.233200 3.953861 4.241418 3.830062 31 32 33 34 35 31 C 0.000000 32 H 6.546805 0.000000 33 H 3.117361 4.166361 0.000000 34 H 4.458083 5.172831 5.017962 0.000000 35 H 2.875721 7.162103 4.783067 3.490677 0.000000 36 H 7.902011 8.773355 8.575751 5.255336 5.201901 37 H 9.235239 8.530589 9.405687 5.692632 6.838618 38 H 11.129232 9.347530 11.060109 7.080523 8.959711 39 H 9.499456 7.718288 9.638133 5.057680 8.096615 40 H 7.178138 6.717326 7.682562 2.793371 5.644799 41 H 3.365590 5.441648 4.251001 3.166573 4.551799 42 H 3.387564 8.097044 4.876609 6.939318 6.110564 43 H 2.136299 8.064703 4.129952 6.577851 4.620206 44 H 2.866987 5.153926 2.717890 3.674369 2.540468 45 H 4.142713 4.597947 3.809059 2.588434 3.014956 46 H 4.252802 7.627319 6.306079 2.703262 3.065797 47 H 4.419602 8.724301 6.838865 3.914744 2.497291 48 H 3.048273 8.027438 5.747289 3.773103 2.478291 36 37 38 39 40 36 H 0.000000 37 H 2.300429 0.000000 38 H 4.707347 2.450726 0.000000 39 H 6.313108 4.954766 4.303211 0.000000 40 H 4.779662 4.299984 4.954311 2.466157 0.000000 41 H 8.240073 8.858968 10.143653 7.378035 5.474823 42 H 11.132465 12.318640 13.989597 11.610138 9.523367 43 H 9.775909 11.263875 13.229796 11.596934 9.281618 44 H 6.015306 7.177512 9.144403 8.379180 6.166325 45 H 4.843956 5.623488 7.447565 6.758923 4.668465 46 H 5.843268 6.904248 8.477721 6.409381 4.087961 47 H 5.398697 6.972117 8.867145 7.562698 5.190652 48 H 6.725557 8.134693 9.943390 8.114153 5.738808 41 42 43 44 45 41 H 0.000000 42 H 4.286725 0.000000 43 H 4.950126 2.520419 0.000000 44 H 4.506906 6.052398 4.597800 0.000000 45 H 4.569343 7.228278 6.127357 1.765762 0.000000 46 H 3.561033 6.392315 6.041574 4.796058 4.456889 47 H 4.948497 6.874282 5.959034 4.891182 4.837217 48 H 3.616082 5.133877 4.510937 4.416230 4.753155 46 47 48 46 H 0.000000 47 H 1.770720 0.000000 48 H 1.772204 1.767166 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): 0.2259817 0.0706024 0.0648540 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 3100.9131619598 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.33D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.001699 -0.000991 0.001429 Rot= 1.000000 0.000044 -0.000030 0.000035 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2244 1137. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3456 2062. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166243 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000017982 0.000004879 -0.000001991 2 9 0.000007340 -0.000006423 0.000000941 3 9 0.000054289 -0.000017043 -0.000043401 4 8 0.000031800 0.000014189 -0.000032466 5 7 -0.000059684 0.000013336 -0.000015503 6 7 0.000010164 0.000029149 -0.000014796 7 7 0.000035516 -0.000035270 0.000057603 8 7 -0.000041986 0.000020121 -0.000021787 9 7 -0.000057826 0.000045847 -0.000064076 10 6 0.000061267 0.000046438 -0.000015083 11 6 -0.000088395 -0.000094223 0.000031755 12 6 0.000012055 -0.000025339 -0.000025858 13 6 -0.000107296 0.000000559 -0.000003536 14 6 0.000143908 0.000039171 0.000014499 15 6 -0.000054506 -0.000002331 0.000012804 16 6 -0.000003769 -0.000046891 0.000011144 17 6 -0.000004865 -0.000004499 -0.000002098 18 6 0.000013502 -0.000016694 0.000041754 19 6 0.000082015 -0.000076550 0.000096188 20 6 0.000026307 -0.000000867 -0.000017899 21 6 0.000020422 -0.000023696 -0.000025692 22 6 0.000003980 0.000009941 -0.000063977 23 6 -0.000001462 0.000010444 -0.000012251 24 6 -0.000055767 0.000024885 0.000021351 25 6 -0.000032747 0.000018195 0.000016085 26 6 0.000023089 -0.000028538 0.000006060 27 6 0.000052521 -0.000037753 -0.000014391 28 6 -0.000147290 0.000051337 0.000068877 29 6 0.000093335 -0.000021082 -0.000052268 30 6 -0.000016488 -0.000000920 0.000041746 31 6 -0.000034993 0.000037165 -0.000025238 32 1 0.000011661 0.000004993 0.000006336 33 1 0.000012448 0.000019277 -0.000021991 34 1 -0.000019113 -0.000004883 0.000014074 35 1 -0.000002301 0.000047841 -0.000013199 36 1 -0.000004881 -0.000000442 -0.000000281 37 1 -0.000007140 0.000005696 0.000006487 38 1 0.000010350 -0.000006960 0.000009622 39 1 0.000008774 -0.000004530 0.000005209 40 1 0.000005395 -0.000002008 -0.000004959 41 1 -0.000009798 0.000014997 0.000005852 42 1 -0.000004761 -0.000001210 0.000013568 43 1 -0.000011611 0.000002355 0.000003956 44 1 -0.000011245 0.000022658 -0.000008477 45 1 0.000015347 -0.000011214 0.000021981 46 1 0.000016559 0.000008703 0.000006846 47 1 0.000001507 -0.000015232 -0.000003516 48 1 0.000006390 -0.000007581 -0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147290 RMS 0.000036588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097470 RMS 0.000019070 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= -2.47D-07 DEPred=-2.14D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.47D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00230 0.00258 0.00369 0.00708 Eigenvalues --- 0.00845 0.01012 0.01287 0.01528 0.01574 Eigenvalues --- 0.01761 0.01829 0.01965 0.02041 0.02057 Eigenvalues --- 0.02114 0.02120 0.02144 0.02157 0.02158 Eigenvalues --- 0.02163 0.02188 0.02193 0.02194 0.02208 Eigenvalues --- 0.02228 0.02239 0.02260 0.02279 0.02287 Eigenvalues --- 0.02323 0.02429 0.02480 0.02514 0.02780 Eigenvalues --- 0.03873 0.04340 0.04553 0.05032 0.05413 Eigenvalues --- 0.05490 0.05625 0.05772 0.05918 0.06051 Eigenvalues --- 0.06849 0.08167 0.08682 0.09729 0.12867 Eigenvalues --- 0.15695 0.15935 0.15973 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16032 0.16115 0.16414 0.16613 0.18101 Eigenvalues --- 0.18295 0.19418 0.21358 0.22046 0.22327 Eigenvalues --- 0.22514 0.22973 0.23428 0.23508 0.23766 Eigenvalues --- 0.24329 0.24520 0.24750 0.24957 0.25009 Eigenvalues --- 0.25048 0.25162 0.25413 0.25726 0.26263 Eigenvalues --- 0.26647 0.27153 0.28368 0.28931 0.29413 Eigenvalues --- 0.30176 0.32231 0.34296 0.34593 0.34721 Eigenvalues --- 0.34802 0.34881 0.35021 0.35215 0.35545 Eigenvalues --- 0.35638 0.35648 0.35675 0.35698 0.35775 Eigenvalues --- 0.35848 0.36014 0.36139 0.36246 0.37245 Eigenvalues --- 0.37727 0.38144 0.41343 0.41556 0.42168 Eigenvalues --- 0.42638 0.42985 0.43941 0.45196 0.46042 Eigenvalues --- 0.46317 0.46402 0.46761 0.46939 0.47147 Eigenvalues --- 0.48119 0.48603 0.48767 0.49359 0.50851 Eigenvalues --- 0.51374 0.52801 0.53802 0.55401 0.59411 Eigenvalues --- 0.63858 0.71908 1.33860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.47567954D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27059 -1.10096 -0.39691 0.13771 0.14244 RFO-DIIS coefs: -0.03327 -0.01959 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00416082 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00001264 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 3.30723 -0.00001 0.00023 -0.00011 0.00012 3.30736 R2 3.25996 0.00000 -0.00009 0.00003 -0.00006 3.25990 R3 2.58520 -0.00001 -0.00004 -0.00000 -0.00004 2.58516 R4 2.56921 0.00007 -0.00001 0.00012 0.00012 2.56933 R5 2.67610 0.00000 0.00001 0.00006 0.00007 2.67617 R6 1.84318 0.00002 0.00003 0.00002 0.00005 1.84323 R7 2.57050 0.00005 0.00004 0.00003 0.00007 2.57057 R8 2.55033 -0.00006 -0.00003 -0.00007 -0.00009 2.55024 R9 2.75068 -0.00003 0.00002 -0.00002 0.00000 2.75068 R10 2.49740 0.00002 -0.00005 0.00005 -0.00001 2.49739 R11 2.57396 -0.00005 0.00005 -0.00008 -0.00002 2.57393 R12 2.50052 0.00006 -0.00002 0.00007 0.00006 2.50058 R13 2.46172 -0.00004 -0.00015 0.00001 -0.00014 2.46159 R14 2.61594 0.00001 0.00006 -0.00000 0.00006 2.61601 R15 2.18562 -0.00010 -0.00000 -0.00003 -0.00003 2.18558 R16 2.03987 0.00001 -0.00000 0.00002 0.00001 2.03988 R17 2.03830 0.00002 0.00001 0.00001 0.00002 2.03832 R18 2.95242 -0.00002 -0.00002 -0.00004 -0.00006 2.95236 R19 2.05837 0.00002 0.00003 0.00002 0.00005 2.05841 R20 2.05686 0.00002 0.00001 0.00002 0.00003 2.05688 R21 2.97817 -0.00009 -0.00004 -0.00018 -0.00022 2.97795 R22 2.89676 -0.00001 -0.00010 0.00002 -0.00007 2.89669 R23 2.91455 0.00001 -0.00002 0.00005 0.00003 2.91458 R24 2.85474 0.00001 0.00002 0.00001 0.00003 2.85477 R25 2.06144 0.00003 0.00002 0.00004 0.00006 2.06150 R26 2.06133 0.00001 -0.00000 0.00002 0.00002 2.06135 R27 2.06322 0.00001 0.00003 -0.00001 0.00001 2.06323 R28 2.06180 0.00001 0.00001 0.00000 0.00001 2.06181 R29 2.59091 0.00000 0.00003 0.00001 0.00004 2.59095 R30 2.03717 0.00000 -0.00001 -0.00000 -0.00001 2.03716 R31 2.78454 -0.00002 -0.00001 -0.00000 -0.00001 2.78453 R32 2.70004 0.00005 0.00002 0.00003 0.00005 2.70009 R33 2.65470 -0.00003 0.00000 0.00000 0.00001 2.65471 R34 2.65293 -0.00005 -0.00002 -0.00002 -0.00004 2.65289 R35 2.61891 -0.00001 -0.00002 -0.00002 -0.00004 2.61887 R36 2.04606 0.00001 -0.00001 0.00001 -0.00001 2.04606 R37 2.65293 -0.00003 -0.00003 -0.00001 -0.00004 2.65289 R38 2.04594 0.00001 -0.00001 0.00001 0.00001 2.04595 R39 2.65011 -0.00003 -0.00004 -0.00002 -0.00006 2.65005 R40 2.62187 -0.00000 0.00002 -0.00000 0.00002 2.62188 R41 2.04618 0.00001 -0.00001 0.00001 0.00001 2.04618 R42 2.04388 0.00001 -0.00001 -0.00000 -0.00001 2.04387 R43 2.64320 0.00001 0.00003 -0.00001 0.00003 2.64322 R44 2.63804 0.00003 -0.00003 0.00004 0.00001 2.63806 R45 2.61604 -0.00001 -0.00004 -0.00000 -0.00004 2.61600 R46 2.04149 -0.00001 -0.00000 -0.00002 -0.00002 2.04147 R47 2.61611 -0.00004 0.00002 -0.00006 -0.00004 2.61607 R48 2.63088 0.00004 -0.00002 0.00006 0.00004 2.63092 R49 2.04503 -0.00001 -0.00000 -0.00002 -0.00002 2.04500 R50 2.61631 -0.00002 0.00004 -0.00004 0.00000 2.61631 R51 2.04561 0.00001 0.00001 0.00001 0.00001 2.04562 A1 1.55921 0.00001 -0.00004 0.00000 -0.00004 1.55917 A2 1.87530 -0.00003 -0.00013 -0.00002 -0.00015 1.87515 A3 1.90615 -0.00003 0.00002 -0.00004 -0.00002 1.90612 A4 2.11433 0.00005 -0.00011 0.00012 0.00001 2.11434 A5 2.26269 -0.00002 0.00010 -0.00008 0.00002 2.26271 A6 1.79449 0.00004 -0.00005 0.00008 0.00003 1.79452 A7 1.79284 0.00004 -0.00006 0.00008 0.00002 1.79285 A8 1.96742 0.00002 0.00012 0.00002 0.00013 1.96756 A9 2.00312 -0.00005 0.00007 -0.00010 -0.00004 2.00308 A10 2.12559 0.00003 0.00004 0.00002 0.00007 2.12566 A11 2.15445 0.00002 -0.00011 0.00008 -0.00003 2.15442 A12 1.92817 -0.00000 0.00003 -0.00001 0.00001 1.92819 A13 2.14999 0.00003 -0.00005 0.00014 0.00009 2.15008 A14 2.20498 -0.00003 0.00002 -0.00012 -0.00011 2.20487 A15 1.98748 0.00000 -0.00000 -0.00002 -0.00002 1.98746 A16 1.89322 -0.00001 -0.00003 -0.00001 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-0.00001 -3.14068 D114 0.00035 0.00000 0.00005 -0.00003 0.00003 0.00038 D115 0.00111 -0.00000 -0.00005 0.00002 -0.00004 0.00108 D116 -3.14106 -0.00000 0.00001 -0.00001 0.00000 -3.14106 D117 0.00006 0.00000 0.00005 -0.00003 0.00002 0.00008 D118 -3.14106 0.00000 0.00005 0.00001 0.00007 -3.14099 D119 -3.14095 -0.00000 -0.00002 0.00000 -0.00002 -3.14097 D120 0.00112 0.00000 -0.00001 0.00004 0.00003 0.00115 D121 3.13923 0.00000 -0.00002 0.00008 0.00006 3.13929 D122 -0.00186 0.00000 -0.00000 -0.00002 -0.00002 -0.00188 D123 -0.00284 -0.00000 -0.00003 0.00004 0.00002 -0.00282 D124 3.13926 -0.00000 -0.00001 -0.00006 -0.00006 3.13920 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.026947 0.001800 NO RMS Displacement 0.004161 0.001200 NO Predicted change in Energy=-2.223710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937805 8.062302 6.752588 2 9 0 -2.000449 10.802865 2.730424 3 9 0 2.416331 9.293459 -0.064722 4 8 0 1.112745 8.452993 4.480114 5 7 0 1.108619 11.289170 5.063456 6 7 0 2.108506 11.103009 5.966752 7 7 0 2.639159 12.774098 4.539909 8 7 0 -0.480176 7.372481 6.516775 9 7 0 3.725303 4.047066 11.965759 10 6 0 2.998962 12.012029 5.609965 11 6 0 1.447670 12.291613 4.225970 12 6 0 -0.098209 10.476074 5.098116 13 6 0 -0.039430 9.217522 4.174298 14 6 0 -1.340892 8.358047 4.399788 15 6 0 -1.395427 7.125664 3.474023 16 6 0 -1.451338 7.916557 5.840287 17 6 0 -2.154139 7.336158 8.107003 18 6 0 -0.849157 7.039598 7.808832 19 6 0 2.956354 4.554602 11.266647 20 6 0 0.131484 6.408361 8.709451 21 6 0 -0.107049 6.308278 10.090240 22 6 0 0.812384 5.701070 10.930779 23 6 0 2.004908 5.180528 10.403797 24 6 0 2.258417 5.280170 9.028157 25 6 0 1.329991 5.888388 8.195636 26 6 0 0.083144 9.641233 2.706270 27 6 0 1.204895 9.273129 1.956184 28 6 0 1.312094 9.669007 0.634005 29 6 0 0.347168 10.427939 -0.005840 30 6 0 -0.775327 10.803172 0.727302 31 6 0 -0.881277 10.408034 2.049974 32 1 0 3.931550 12.133250 6.139885 33 1 0 0.809406 12.635021 3.427134 34 1 0 0.942733 7.992482 5.322976 35 1 0 -2.199401 8.993862 4.178971 36 1 0 -2.697806 7.159418 9.020960 37 1 0 -1.012404 6.718758 10.519354 38 1 0 0.616802 5.633440 11.993488 39 1 0 3.177463 4.880505 8.618203 40 1 0 1.528221 5.957742 7.134655 41 1 0 1.983865 8.679744 2.412418 42 1 0 0.468539 10.716635 -1.041703 43 1 0 -1.564862 11.396070 0.283563 44 1 0 -0.946023 11.105162 4.829868 45 1 0 -0.220599 10.158248 6.131917 46 1 0 -0.532640 6.478423 3.637015 47 1 0 -2.301555 6.550013 3.673061 48 1 0 -1.410106 7.429621 2.426257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956524 0.000000 3 F 8.755469 5.440506 0.000000 4 O 4.660873 4.274961 4.802213 0.000000 5 N 5.444207 3.917376 5.656075 2.895549 0.000000 6 N 5.943795 5.239029 6.304594 3.197533 1.360285 7 N 7.628860 5.355928 5.776429 4.583172 2.195829 8 N 2.563474 5.330593 7.442849 2.802301 4.469548 9 N 9.364630 12.795174 13.189789 9.070422 10.341030 10 C 7.221574 5.894739 6.319190 4.183434 2.096329 11 C 6.595700 4.042593 5.323276 3.861575 1.349530 12 C 4.077607 3.054714 5.863139 2.437456 1.455596 13 C 4.047554 2.905802 4.899574 1.416169 2.529890 14 C 2.858893 3.032974 5.909617 2.456787 3.877117 15 C 3.742353 3.800105 5.634852 3.010806 5.111881 16 C 1.750177 4.278265 7.191930 2.951670 4.304807 17 C 1.725067 6.399162 9.565422 5.007412 5.961130 18 C 2.554217 6.424786 8.816811 4.114257 5.424835 19 C 8.211078 11.682371 12.294239 8.040733 9.340670 20 C 3.998171 7.720465 9.514748 4.799030 6.170119 21 C 4.714839 8.829109 10.881269 6.128721 7.180230 22 C 6.090700 10.059134 11.678140 7.019572 8.108027 23 C 6.787221 10.321541 11.255014 6.826053 8.163215 24 C 6.318164 9.396784 9.940416 5.662514 7.290334 25 C 5.002237 8.069230 9.000453 4.519901 6.247240 26 C 5.290732 2.385651 3.639109 2.370340 3.053460 27 C 6.452407 3.635075 2.356279 2.655435 3.705244 28 C 7.621037 4.080876 1.359631 4.038685 4.720843 29 C 7.878047 3.624778 2.360498 4.960876 5.198007 30 C 6.963674 2.348068 3.618455 4.813705 4.752650 31 C 5.643256 1.368010 4.072891 3.701876 3.717144 32 H 8.008500 6.970149 6.989811 4.923900 3.136896 33 H 6.783067 3.426002 5.093261 4.323209 2.139718 34 H 4.136090 4.825132 5.735096 0.975393 3.311045 35 H 2.834881 2.326019 6.277234 3.369501 4.122347 36 H 2.453225 7.302867 10.642281 6.067365 6.870630 37 H 4.438559 8.850062 11.419631 6.632967 7.426589 38 H 6.782451 10.925993 12.729277 8.040313 8.958489 39 H 7.141488 9.826041 9.769681 5.843759 7.614942 40 H 4.951822 7.438010 7.984158 3.666809 5.734985 41 H 6.590990 4.525874 2.588416 2.255134 3.821408 42 H 8.910647 4.509132 2.602656 6.002460 6.165262 43 H 7.405894 2.555143 4.515770 5.782933 5.477801 44 H 4.113763 2.368727 6.208439 3.375627 2.076048 45 H 3.487325 3.892757 6.789669 2.722895 2.046317 46 H 4.242675 4.655875 5.506697 2.705002 5.279371 47 H 3.489315 4.366461 6.614830 3.991255 6.001841 48 H 4.631554 3.437993 4.931581 3.410336 5.309888 6 7 8 9 10 6 N 0.000000 7 N 2.260533 0.000000 8 N 4.573909 6.543372 0.000000 9 N 9.401513 11.510171 7.644336 0.000000 10 C 1.321562 1.362067 5.869592 10.215886 0.000000 11 C 2.209029 1.323252 5.758666 11.535359 2.097645 12 C 2.452992 3.617416 3.433770 10.154600 3.494798 13 C 3.373661 4.467410 3.014238 10.080362 4.370611 14 C 4.678519 5.946591 2.488735 10.074463 5.800900 15 C 5.857519 7.022735 3.186996 10.383123 6.910099 16 C 4.779327 6.482195 1.302616 8.904604 6.052364 17 C 6.077827 8.079050 2.309176 7.763760 7.392794 18 C 5.352788 7.465835 1.384330 6.867385 6.660939 19 C 8.466957 10.625899 6.504727 1.156561 9.360186 20 C 5.785390 8.012248 2.472142 5.393959 7.016434 21 C 6.700842 8.952913 3.747187 4.828827 7.890054 22 C 7.449996 9.706083 4.893646 3.505996 8.539344 23 C 7.400937 9.615079 5.107763 2.585386 8.404663 24 C 6.580283 8.743471 4.264352 3.507393 7.586196 25 C 5.724184 7.905142 2.880593 4.831337 6.853477 26 C 4.107265 4.439627 4.470403 11.414822 4.749117 27 C 4.499959 4.581434 5.220241 11.569607 4.906156 28 C 5.579321 5.163214 6.564544 12.877828 5.752865 29 C 6.263377 5.605491 7.250160 13.980219 6.409260 30 C 5.988175 5.484455 6.736078 13.863750 6.288640 31 C 4.976239 4.918487 5.415512 12.649320 5.504780 32 H 2.101157 2.154271 6.501561 9.968436 1.079459 33 H 3.237960 2.146068 6.237245 12.456466 3.153891 34 H 3.383616 5.133703 1.958118 8.211917 4.524069 35 H 5.118860 6.150783 3.324144 10.963894 6.179001 36 H 6.926813 8.949170 3.351749 7.721069 8.224104 37 H 7.048966 9.260389 4.090386 5.628134 8.259048 38 H 8.274232 10.518306 5.849959 3.490004 9.333298 39 H 6.847804 8.901183 4.899415 3.492976 7.742093 40 H 5.307966 7.377642 2.533165 5.640693 6.414215 41 H 4.303607 4.660403 4.962477 10.759212 4.728514 42 H 7.208135 6.332388 8.319495 14.976105 7.233656 43 H 6.773342 6.139157 7.497915 14.780643 7.041197 44 H 3.259242 3.965218 4.122569 11.070635 4.122361 45 H 2.518846 4.189913 2.824180 9.324720 3.751601 46 H 5.812928 7.107113 3.015810 9.664862 6.854601 47 H 6.740878 7.993831 3.475713 10.552564 7.853706 48 H 6.197541 7.030470 4.195279 11.349723 7.111564 11 12 13 14 15 11 C 0.000000 12 C 2.539009 0.000000 13 C 3.415285 1.562321 0.000000 14 C 4.824856 2.553030 1.575863 0.000000 15 C 5.944380 3.942804 2.589398 1.542330 0.000000 16 C 5.491028 2.988796 2.541950 1.510679 2.495564 17 C 7.252032 4.810334 4.845378 3.930530 4.699410 18 C 6.759880 4.440863 4.313797 3.688047 4.369941 19 C 10.569229 9.079920 9.001053 8.949093 9.288345 20 C 7.513096 5.444335 5.337435 4.954025 5.500517 21 C 8.520981 6.503222 6.592924 6.172938 6.789872 22 C 9.423020 7.592746 7.664272 7.372244 7.906144 23 C 9.436291 7.785637 7.699564 7.572260 7.960377 24 C 8.536899 6.927938 6.659038 6.621945 6.899626 25 C 7.534812 5.716751 5.397185 5.257499 5.590384 26 C 3.346032 2.539838 1.532860 2.557820 3.017234 27 C 3.784456 3.607894 2.543908 3.645491 3.698259 28 C 4.449567 4.750642 3.816298 4.789370 4.675999 29 C 4.753167 5.123577 4.368995 5.152043 5.104028 30 C 4.404299 4.435032 3.864921 4.448107 4.631745 31 C 3.702273 3.147856 2.576583 3.152034 3.614722 32 H 3.139715 4.480008 5.304120 6.714070 7.781994 33 H 1.078633 2.876978 3.599733 4.884910 5.934349 34 H 4.465524 2.702286 1.945463 2.490152 3.104351 35 H 4.917164 2.730712 2.171525 1.090898 2.152554 36 H 8.155754 5.757327 5.898549 4.963181 5.697880 37 H 8.758730 6.659053 6.888413 6.343836 7.067458 38 H 10.264305 8.456270 8.626472 8.301827 8.880152 39 H 8.786832 7.377766 6.993312 7.092521 7.239797 40 H 6.970284 5.216137 4.674121 4.633872 4.828249 41 H 4.077017 3.843801 2.736266 3.886790 3.868047 42 H 5.584588 6.170612 5.450875 6.200548 6.063103 43 H 5.041817 5.116384 4.712837 5.120845 5.333302 44 H 2.739001 1.089265 2.194281 2.808475 4.228083 45 H 3.311646 1.088456 2.179464 2.737892 4.200142 46 H 6.169414 4.278407 2.834536 2.183593 1.090821 47 H 6.879562 4.722232 3.533278 2.172555 1.091814 48 H 5.919866 4.259199 2.851489 2.182106 1.091063 16 17 18 19 20 16 C 0.000000 17 C 2.443111 0.000000 18 C 2.237598 1.371069 0.000000 19 C 7.757311 6.620993 5.710833 0.000000 20 C 3.607226 2.539257 1.473510 4.237401 0.000000 21 C 4.738752 3.029908 2.508062 3.720719 1.404811 22 C 5.995493 4.409931 3.781393 2.454343 2.428618 23 C 6.344849 5.217248 4.282018 1.428826 2.808576 24 C 5.556557 4.954419 3.773508 2.454466 2.428627 25 C 4.170962 3.773997 2.494713 3.722251 1.403850 26 C 3.892454 6.283845 5.802915 10.363841 6.818502 27 C 4.897154 7.271007 6.592517 10.583801 7.413887 28 C 6.149228 8.561696 7.941217 11.912758 8.788542 29 C 6.612024 9.035145 8.601229 12.975858 9.599990 30 C 5.910343 8.269298 8.019851 12.808117 9.157040 31 C 4.571531 6.909717 6.671719 11.573122 7.834009 32 H 6.844395 7.994826 7.182328 9.201662 7.336043 33 H 5.761786 7.665619 7.297867 11.461262 8.193519 34 H 2.450500 4.215706 3.209102 7.155482 3.825673 35 H 2.116638 4.263738 4.337994 9.824662 5.713413 36 H 3.499089 1.078021 2.213846 6.617983 2.943808 37 H 4.849851 2.739376 2.734322 4.581818 2.163464 38 H 6.881258 5.067754 4.651631 2.676881 3.408950 39 H 6.193563 5.892159 4.640090 2.677566 3.408908 40 H 3.793430 4.050342 2.697565 4.591484 2.152653 41 H 4.912571 7.166351 6.311686 9.816308 6.945726 42 H 7.673861 10.099746 9.674135 13.987686 10.665825 43 H 6.557216 8.833818 8.724721 13.706758 9.937324 44 H 3.382823 5.138535 5.041073 9.978502 6.186447 45 H 2.573898 3.950156 3.596263 8.237677 4.563913 46 H 2.786870 4.831745 4.221275 8.607291 5.116207 47 H 2.699477 4.505507 4.410641 9.449329 5.595084 48 H 3.448827 5.730025 5.425762 10.270550 6.549656 21 22 23 24 25 21 C 0.000000 22 C 1.385845 0.000000 23 C 2.414643 1.403847 0.000000 24 C 2.789347 2.426549 1.402348 0.000000 25 C 2.414729 2.789984 2.415068 1.387442 0.000000 26 C 8.103565 9.148728 9.101812 7.982289 6.765472 27 C 8.756393 9.667318 9.420805 8.189410 7.099500 28 C 10.135524 11.046166 10.773823 9.519412 8.454092 29 C 10.913695 11.923479 11.774717 10.571920 9.425374 30 C 10.407463 11.517952 11.531626 10.421677 9.184960 31 C 9.058328 10.192777 10.268556 9.211282 7.942674 32 H 8.114548 8.605510 8.380527 7.622742 7.070539 33 H 9.233880 10.216867 10.279713 9.357613 8.278084 34 H 5.163854 6.059292 5.903392 4.776613 3.581809 35 H 6.821539 8.093222 8.424143 7.561630 6.183379 36 H 2.929133 4.253895 5.286186 5.300544 4.303466 37 H 1.082728 2.129510 3.388757 3.871882 3.402351 38 H 2.145162 1.082671 2.158492 3.407769 3.872637 39 H 3.872137 3.408068 2.157138 1.082792 2.146519 40 H 3.395949 3.871545 3.393903 2.139542 1.081567 41 H 8.303296 9.099854 8.723937 7.443150 6.454830 42 H 11.986870 12.985162 12.806575 11.582784 10.458609 43 H 11.143687 12.306402 12.401425 11.335326 10.065567 44 H 7.168367 8.337705 8.653205 7.862862 6.612365 45 H 5.522996 6.630428 6.926726 6.191072 4.989486 46 H 6.469482 7.457370 7.342549 6.187910 4.959694 47 H 6.786345 7.943034 8.107029 7.147230 5.837770 48 H 7.854425 8.958474 8.964479 7.852597 6.570332 26 27 28 29 30 26 C 0.000000 27 C 1.398734 0.000000 28 C 2.409434 1.384329 0.000000 29 C 2.836222 2.432862 1.384363 0.000000 30 C 2.450182 2.787913 2.377470 1.392225 0.000000 31 C 1.396000 2.376745 2.713302 2.394962 1.384493 32 H 5.728009 5.754850 6.576379 7.316134 7.295195 33 H 3.163837 3.690857 4.105058 4.107333 3.627140 34 H 3.210050 3.611659 4.993356 5.889178 5.654373 35 H 2.792480 4.075292 5.035196 5.104334 4.149170 36 H 7.332693 8.343256 9.629036 10.071654 9.260542 37 H 8.413403 9.207014 10.574846 11.242160 10.612395 38 H 10.129147 10.693020 12.075061 12.924542 12.473617 39 H 8.196969 8.220017 9.495092 10.637608 10.628681 40 H 5.938598 6.157345 7.488568 8.506716 8.356955 41 H 2.150245 1.080302 2.143052 3.403371 3.868037 42 H 3.918204 3.407822 2.148745 1.082168 2.164270 43 H 3.415389 3.869895 3.373786 2.162612 1.082496 44 H 2.777038 4.029994 4.976635 5.051242 4.117206 45 H 3.477732 4.500247 5.728485 6.169858 5.471154 46 H 3.353930 3.695214 4.754044 5.444550 5.218120 47 H 4.022079 4.760066 5.658838 5.965598 5.394093 48 H 2.683175 3.233840 3.954414 4.241817 3.830175 31 32 33 34 35 31 C 0.000000 32 H 6.547294 0.000000 33 H 3.116802 4.166363 0.000000 34 H 4.458077 5.171685 5.016489 0.000000 35 H 2.875754 7.161669 4.782909 3.490632 0.000000 36 H 7.902400 8.774278 8.577508 5.255721 5.201774 37 H 9.238958 8.540442 9.413859 5.696251 6.839994 38 H 11.131688 9.354130 11.065336 7.082870 8.960475 39 H 9.495714 7.701494 9.627430 5.053409 8.095502 40 H 7.173894 6.700929 7.671275 2.786601 5.643515 41 H 3.365619 5.441892 4.248908 3.166644 4.551823 42 H 3.387580 8.097805 4.875130 6.939380 6.110751 43 H 2.136284 8.065389 4.129672 6.577851 4.620330 44 H 2.866704 5.154011 2.718393 3.674144 2.540121 45 H 4.142602 4.597938 3.809352 2.588102 3.014209 46 H 4.252304 7.626954 6.304668 2.703991 3.065818 47 H 4.419947 8.724068 6.838559 3.915143 2.497755 48 H 3.048309 8.027979 5.746666 3.774075 2.478274 36 37 38 39 40 36 H 0.000000 37 H 2.297813 0.000000 38 H 4.706502 2.450572 0.000000 39 H 6.314621 4.954647 4.303074 0.000000 40 H 4.781368 4.300012 4.954202 2.466040 0.000000 41 H 8.240283 8.862590 10.146218 7.373646 5.469591 42 H 11.132686 12.322103 13.992035 11.606570 9.519601 43 H 9.776241 11.267381 13.232155 11.593466 9.277933 44 H 6.016884 7.184371 9.148750 8.372632 6.158722 45 H 4.845215 5.630866 7.452057 6.751520 4.659196 46 H 5.842822 6.903226 8.477374 6.413302 4.092890 47 H 5.397074 6.968652 8.864898 7.567121 5.196210 48 H 6.724678 8.133985 9.943165 8.116895 5.741882 41 42 43 44 45 41 H 0.000000 42 H 4.286734 0.000000 43 H 4.950143 2.520452 0.000000 44 H 4.506768 6.052048 4.597443 0.000000 45 H 4.569498 7.228245 6.127193 1.765848 0.000000 46 H 3.560654 6.391807 6.041057 4.795884 4.456796 47 H 4.948718 6.874821 5.959504 4.891325 4.836912 48 H 3.616910 5.134249 4.510854 4.416143 4.753131 46 47 48 46 H 0.000000 47 H 1.770730 0.000000 48 H 1.772190 1.767177 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): 0.2259798 0.0706240 0.0648484 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 3100.9765898047 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.32D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.002860 -0.001209 0.001802 Rot= 1.000000 0.000055 -0.000048 0.000060 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3651 149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3651 149. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166269 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000027671 -0.000004158 -0.000008550 2 9 -0.000000914 -0.000000422 0.000001767 3 9 0.000030587 -0.000009359 -0.000025137 4 8 0.000013058 0.000009470 -0.000001313 5 7 -0.000025718 -0.000013431 -0.000008079 6 7 -0.000010185 0.000015631 -0.000003040 7 7 0.000016343 -0.000025417 0.000051904 8 7 0.000003738 -0.000003010 -0.000015768 9 7 -0.000032371 0.000025665 -0.000036563 10 6 0.000050563 0.000043010 -0.000031355 11 6 -0.000058883 -0.000049150 0.000010667 12 6 0.000015854 0.000015422 -0.000007599 13 6 -0.000071606 -0.000017041 0.000013278 14 6 0.000105112 0.000031189 0.000005785 15 6 -0.000034294 -0.000003578 0.000004238 16 6 -0.000053399 -0.000011897 0.000015515 17 6 0.000004597 -0.000002733 0.000018669 18 6 -0.000003586 -0.000006619 0.000012395 19 6 0.000041868 -0.000043220 0.000049167 20 6 0.000013607 0.000000409 -0.000010832 21 6 0.000011576 -0.000013614 -0.000004980 22 6 -0.000009670 0.000010530 -0.000033289 23 6 0.000007928 0.000002622 -0.000009302 24 6 -0.000031599 0.000014170 0.000007983 25 6 -0.000011361 0.000005019 0.000004430 26 6 0.000030077 -0.000018340 -0.000006247 27 6 0.000026247 -0.000025917 -0.000001936 28 6 -0.000089297 0.000034943 0.000026911 29 6 0.000057006 -0.000013644 -0.000024324 30 6 -0.000015590 0.000000825 0.000031366 31 6 -0.000021181 0.000021757 -0.000033959 32 1 0.000005101 -0.000001128 0.000007074 33 1 0.000012785 0.000010052 -0.000013342 34 1 -0.000014953 0.000000827 -0.000009928 35 1 -0.000001292 0.000019828 -0.000008895 36 1 -0.000006401 -0.000000055 -0.000000838 37 1 -0.000003479 0.000002745 0.000004898 38 1 0.000004078 -0.000004218 0.000006458 39 1 0.000006713 -0.000003211 -0.000000239 40 1 0.000004034 -0.000002339 -0.000002020 41 1 -0.000007707 0.000010133 0.000006148 42 1 -0.000000792 -0.000000687 0.000007432 43 1 -0.000006871 0.000001883 0.000003639 44 1 -0.000004313 0.000008229 0.000003221 45 1 0.000006939 -0.000008891 0.000009010 46 1 0.000010299 0.000005436 0.000004774 47 1 0.000004365 -0.000004160 -0.000001141 48 1 0.000005321 -0.000003556 -0.000008051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105112 RMS 0.000023206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062837 RMS 0.000011764 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= -2.61D-07 DEPred=-2.22D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.27D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00226 0.00259 0.00367 0.00702 Eigenvalues --- 0.00848 0.01005 0.01273 0.01541 0.01585 Eigenvalues --- 0.01761 0.01825 0.01958 0.02041 0.02056 Eigenvalues --- 0.02114 0.02120 0.02145 0.02157 0.02159 Eigenvalues --- 0.02160 0.02188 0.02193 0.02194 0.02209 Eigenvalues --- 0.02228 0.02239 0.02259 0.02279 0.02286 Eigenvalues --- 0.02323 0.02428 0.02478 0.02526 0.02794 Eigenvalues --- 0.03891 0.04331 0.04549 0.05030 0.05414 Eigenvalues --- 0.05470 0.05602 0.05775 0.05943 0.06067 Eigenvalues --- 0.06859 0.08185 0.08696 0.09740 0.12867 Eigenvalues --- 0.15606 0.15937 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16023 0.16055 0.16248 0.16575 0.17521 Eigenvalues --- 0.18267 0.19277 0.21243 0.22044 0.22276 Eigenvalues --- 0.22483 0.22980 0.23175 0.23521 0.23926 Eigenvalues --- 0.24165 0.24494 0.24753 0.24898 0.25006 Eigenvalues --- 0.25025 0.25078 0.25270 0.25476 0.25773 Eigenvalues --- 0.26698 0.27354 0.28331 0.28835 0.29445 Eigenvalues --- 0.30610 0.32187 0.34306 0.34605 0.34725 Eigenvalues --- 0.34792 0.34851 0.35085 0.35139 0.35522 Eigenvalues --- 0.35623 0.35646 0.35679 0.35709 0.35784 Eigenvalues --- 0.35807 0.35985 0.36149 0.36246 0.37185 Eigenvalues --- 0.37505 0.37659 0.41127 0.41495 0.42168 Eigenvalues --- 0.42316 0.42875 0.44021 0.45197 0.45924 Eigenvalues --- 0.46349 0.46409 0.46589 0.46772 0.47278 Eigenvalues --- 0.47901 0.48199 0.49250 0.49495 0.50687 Eigenvalues --- 0.51393 0.51772 0.53418 0.54519 0.59345 Eigenvalues --- 0.63996 0.65726 1.31284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.80653223D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46020 -0.49610 0.05778 -0.02187 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00182926 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30736 -0.00002 0.00005 -0.00009 -0.00004 3.30732 R2 3.25990 0.00001 -0.00003 0.00002 -0.00001 3.25990 R3 2.58516 0.00000 -0.00002 0.00000 -0.00001 2.58515 R4 2.56933 0.00004 0.00005 0.00008 0.00013 2.56946 R5 2.67617 -0.00001 0.00003 0.00001 0.00004 2.67621 R6 1.84323 -0.00001 0.00002 -0.00000 0.00002 1.84325 R7 2.57057 0.00002 0.00003 0.00000 0.00003 2.57060 R8 2.55024 -0.00003 -0.00004 -0.00004 -0.00008 2.55016 R9 2.75068 -0.00002 0.00000 -0.00004 -0.00003 2.75064 R10 2.49739 0.00003 -0.00000 0.00004 0.00003 2.49742 R11 2.57393 -0.00004 -0.00001 -0.00006 -0.00007 2.57386 R12 2.50058 0.00004 0.00003 0.00003 0.00006 2.50065 R13 2.46159 -0.00000 -0.00006 0.00002 -0.00004 2.46155 R14 2.61601 0.00001 0.00003 0.00001 0.00003 2.61604 R15 2.18558 -0.00006 -0.00001 -0.00002 -0.00003 2.18555 R16 2.03988 0.00001 0.00001 0.00001 0.00001 2.03989 R17 2.03832 0.00001 0.00001 0.00001 0.00001 2.03834 R18 2.95236 0.00000 -0.00002 0.00001 -0.00001 2.95235 R19 2.05841 0.00001 0.00002 0.00001 0.00003 2.05844 R20 2.05688 0.00001 0.00001 0.00002 0.00003 2.05691 R21 2.97795 -0.00006 -0.00009 -0.00017 -0.00027 2.97768 R22 2.89669 0.00002 -0.00003 0.00004 0.00001 2.89670 R23 2.91458 0.00001 0.00001 0.00002 0.00004 2.91462 R24 2.85477 0.00001 0.00001 0.00003 0.00004 2.85481 R25 2.06150 0.00001 0.00003 0.00002 0.00005 2.06154 R26 2.06135 0.00001 0.00001 0.00001 0.00002 2.06137 R27 2.06323 -0.00000 0.00001 -0.00001 -0.00000 2.06323 R28 2.06181 0.00001 0.00000 0.00001 0.00001 2.06182 R29 2.59095 0.00000 0.00002 -0.00000 0.00002 2.59096 R30 2.03716 0.00000 -0.00001 0.00000 -0.00000 2.03716 R31 2.78453 -0.00001 -0.00000 -0.00002 -0.00003 2.78451 R32 2.70009 0.00002 0.00002 0.00002 0.00005 2.70014 R33 2.65471 -0.00001 0.00000 -0.00001 -0.00000 2.65470 R34 2.65289 -0.00002 -0.00002 -0.00002 -0.00004 2.65285 R35 2.61887 -0.00001 -0.00002 -0.00001 -0.00003 2.61884 R36 2.04606 0.00001 -0.00000 0.00001 0.00001 2.04607 R37 2.65289 -0.00001 -0.00002 -0.00000 -0.00002 2.65286 R38 2.04595 0.00001 0.00000 0.00001 0.00001 2.04596 R39 2.65005 -0.00001 -0.00003 -0.00001 -0.00004 2.65001 R40 2.62188 -0.00001 0.00001 -0.00000 0.00001 2.62189 R41 2.04618 0.00001 0.00000 0.00001 0.00001 2.04619 R42 2.04387 0.00000 -0.00001 0.00000 -0.00001 2.04386 R43 2.64322 -0.00000 0.00001 -0.00001 -0.00000 2.64322 R44 2.63806 0.00003 0.00001 0.00005 0.00005 2.63811 R45 2.61600 0.00000 -0.00002 0.00000 -0.00001 2.61599 R46 2.04147 -0.00001 -0.00001 -0.00001 -0.00002 2.04145 R47 2.61607 -0.00003 -0.00002 -0.00005 -0.00007 2.61600 R48 2.63092 0.00003 0.00002 0.00004 0.00006 2.63099 R49 2.04500 -0.00001 -0.00001 -0.00001 -0.00002 2.04498 R50 2.61631 -0.00002 0.00000 -0.00003 -0.00003 2.61628 R51 2.04562 0.00000 0.00000 0.00000 0.00001 2.04563 A1 1.55917 0.00001 -0.00002 0.00003 0.00002 1.55919 A2 1.87515 -0.00002 -0.00007 -0.00008 -0.00014 1.87501 A3 1.90612 -0.00002 -0.00001 0.00001 -0.00001 1.90612 A4 2.11434 0.00003 0.00001 0.00006 0.00006 2.11440 A5 2.26271 -0.00001 0.00001 -0.00006 -0.00006 2.26265 A6 1.79452 0.00003 0.00001 -0.00000 0.00001 1.79454 A7 1.79285 0.00003 0.00001 0.00002 0.00003 1.79288 A8 1.96756 0.00000 0.00006 -0.00001 0.00005 1.96761 A9 2.00308 -0.00003 -0.00002 -0.00001 -0.00003 2.00305 A10 2.12566 0.00001 0.00003 -0.00003 0.00000 2.12566 A11 2.15442 0.00002 -0.00001 0.00004 0.00003 2.15445 A12 1.92819 -0.00000 0.00001 -0.00001 -0.00001 1.92818 A13 2.15008 0.00002 0.00004 0.00010 0.00014 2.15022 A14 2.20487 -0.00002 -0.00005 -0.00009 -0.00014 2.20474 A15 1.98746 -0.00000 -0.00001 -0.00001 -0.00001 1.98745 A16 1.89319 -0.00000 -0.00001 -0.00003 -0.00004 1.89315 A17 1.85350 -0.00000 -0.00004 -0.00000 -0.00005 1.85345 A18 1.92720 0.00000 0.00000 0.00004 0.00004 1.92724 A19 1.90776 0.00000 0.00002 -0.00002 0.00000 1.90777 A20 1.89127 0.00000 0.00004 0.00002 0.00006 1.89133 A21 1.91538 -0.00000 0.00000 -0.00006 -0.00006 1.91533 A22 1.92472 0.00000 0.00002 -0.00001 0.00001 1.92473 A23 1.86605 -0.00000 -0.00002 -0.00005 -0.00008 1.86597 A24 1.90041 0.00000 -0.00006 0.00004 -0.00002 1.90039 A25 1.92478 0.00001 0.00002 0.00010 0.00012 1.92490 A26 1.93247 -0.00001 0.00004 -0.00001 0.00003 1.93249 A27 1.95963 0.00000 0.00005 0.00002 0.00007 1.95970 A28 1.93501 0.00003 0.00006 0.00009 0.00016 1.93516 A29 1.87874 -0.00002 -0.00008 -0.00008 -0.00017 1.87857 A30 1.91373 -0.00003 -0.00006 -0.00010 -0.00016 1.91357 A31 1.89271 0.00001 0.00004 0.00001 0.00005 1.89277 A32 1.88159 0.00000 -0.00001 0.00006 0.00005 1.88163 A33 1.93527 -0.00002 -0.00006 -0.00008 -0.00014 1.93512 A34 1.91900 0.00001 0.00006 0.00003 0.00009 1.91909 A35 1.93295 0.00001 0.00002 0.00005 0.00007 1.93302 A36 1.89268 0.00000 -0.00000 -0.00000 -0.00001 1.89267 A37 1.89593 -0.00000 -0.00002 -0.00003 -0.00005 1.89588 A38 1.88681 -0.00000 0.00000 0.00003 0.00004 1.88685 A39 1.97935 -0.00000 -0.00002 -0.00000 -0.00002 1.97933 A40 2.13507 0.00003 -0.00009 0.00013 0.00004 2.13511 A41 2.16852 -0.00003 0.00011 -0.00013 -0.00002 2.16850 A42 1.93124 -0.00001 0.00005 -0.00004 0.00001 1.93125 A43 2.10082 0.00000 -0.00007 -0.00002 -0.00009 2.10073 A44 2.25097 0.00001 0.00002 0.00006 0.00008 2.25105 A45 1.98740 0.00000 -0.00007 0.00001 -0.00006 1.98734 A46 2.08989 -0.00001 -0.00002 -0.00002 -0.00004 2.08984 A47 2.20579 0.00001 0.00010 0.00001 0.00011 2.20590 A48 2.11563 -0.00000 0.00003 -0.00001 0.00002 2.11565 A49 2.09802 0.00000 0.00004 0.00001 0.00005 2.09807 A50 2.06954 -0.00000 -0.00006 -0.00000 -0.00007 2.06947 A51 2.11147 0.00000 0.00003 0.00000 0.00003 2.11150 A52 2.09962 0.00000 0.00004 0.00001 0.00005 2.09967 A53 2.07201 -0.00000 -0.00007 -0.00001 -0.00008 2.07193 A54 2.09251 0.00001 0.00003 0.00002 0.00005 2.09256 A55 2.09769 0.00000 0.00000 0.00001 0.00001 2.09771 A56 2.09296 -0.00001 -0.00004 -0.00003 -0.00006 2.09290 A57 2.09601 0.00001 0.00002 0.00002 0.00003 2.09604 A58 2.09802 0.00001 0.00004 0.00002 0.00006 2.09808 A59 2.08915 -0.00002 -0.00006 -0.00004 -0.00009 2.08906 A60 2.09300 0.00001 0.00003 0.00003 0.00006 2.09306 A61 2.09279 -0.00001 -0.00002 -0.00002 -0.00005 2.09274 A62 2.09739 -0.00000 -0.00001 -0.00001 -0.00002 2.09738 A63 2.11068 -0.00000 0.00003 -0.00001 0.00002 2.11070 A64 2.08490 0.00001 0.00002 0.00002 0.00005 2.08495 A65 2.08758 -0.00000 -0.00005 -0.00001 -0.00006 2.08752 A66 2.10014 0.00000 -0.00000 -0.00001 -0.00002 2.10012 A67 2.14937 -0.00000 -0.00000 0.00001 0.00000 2.14937 A68 2.03363 -0.00000 0.00001 0.00001 0.00001 2.03364 A69 2.09328 -0.00001 -0.00003 -0.00005 -0.00007 2.09320 A70 2.09019 -0.00000 0.00001 -0.00001 -0.00000 2.09019 A71 2.09972 0.00002 0.00001 0.00006 0.00007 2.09979 A72 2.06546 -0.00001 -0.00002 -0.00003 -0.00004 2.06542 A73 2.07144 -0.00002 -0.00003 -0.00004 -0.00007 2.07137 A74 2.14628 0.00003 0.00005 0.00007 0.00012 2.14640 A75 2.05595 -0.00001 -0.00003 -0.00003 -0.00006 2.05589 A76 2.10656 0.00000 0.00003 0.00001 0.00004 2.10660 A77 2.12068 0.00001 -0.00000 0.00002 0.00002 2.12070 A78 2.08043 -0.00000 0.00001 -0.00001 0.00000 2.08044 A79 2.11743 0.00001 0.00001 0.00002 0.00003 2.11746 A80 2.08532 -0.00000 -0.00001 -0.00002 -0.00003 2.08529 A81 2.08274 -0.00000 -0.00001 -0.00000 -0.00001 2.08273 A82 2.04365 0.00000 0.00001 -0.00000 0.00001 2.04366 A83 2.15680 0.00000 -0.00001 0.00001 0.00000 2.15680 A84 3.14065 0.00001 0.00002 0.00002 0.00004 3.14069 A85 3.14290 -0.00001 -0.00003 -0.00008 -0.00011 3.14279 D1 -0.00101 0.00000 -0.00008 0.00003 -0.00005 -0.00106 D2 3.11801 -0.00000 -0.00020 0.00009 -0.00011 3.11790 D3 0.00651 0.00000 0.00004 -0.00004 -0.00000 0.00651 D4 -3.11754 0.00000 -0.00023 0.00001 -0.00022 -3.11776 D5 1.30205 0.00000 -0.00031 0.00061 0.00030 1.30235 D6 -0.79144 0.00000 -0.00025 0.00061 0.00035 -0.79109 D7 -2.89354 0.00001 -0.00030 0.00066 0.00037 -2.89317 D8 -0.00359 -0.00000 0.00006 -0.00011 -0.00005 -0.00364 D9 -3.13978 -0.00000 -0.00024 0.00004 -0.00019 -3.13997 D10 0.00319 -0.00000 -0.00004 -0.00002 -0.00007 0.00312 D11 -3.12877 -0.00000 -0.00002 -0.00004 -0.00007 -3.12884 D12 3.13878 -0.00000 0.00028 -0.00019 0.00009 3.13887 D13 0.00682 -0.00000 0.00030 -0.00021 0.00009 0.00691 D14 -1.62890 -0.00001 -0.00018 -0.00047 -0.00066 -1.62956 D15 2.50098 -0.00001 -0.00017 -0.00050 -0.00067 2.50031 D16 0.47136 -0.00001 -0.00019 -0.00051 -0.00069 0.47066 D17 1.51931 -0.00001 -0.00054 -0.00029 -0.00083 1.51848 D18 -0.63399 -0.00001 -0.00053 -0.00032 -0.00085 -0.63484 D19 -2.66362 -0.00001 -0.00055 -0.00032 -0.00087 -2.66449 D20 0.00295 0.00000 -0.00006 0.00021 0.00015 0.00310 D21 3.13760 -0.00000 -0.00004 -0.00004 -0.00007 3.13752 D22 -0.00113 -0.00000 0.00003 -0.00022 -0.00019 -0.00132 D23 -3.13565 0.00000 0.00001 0.00003 0.00004 -3.13561 D24 -0.00129 0.00000 0.00001 0.00014 0.00015 -0.00114 D25 3.13030 0.00001 -0.00001 0.00016 0.00015 3.13045 D26 -0.00482 -0.00000 0.00009 -0.00000 0.00009 -0.00473 D27 -3.12333 -0.00000 0.00022 -0.00007 0.00015 -3.12318 D28 0.01012 0.00000 -0.00006 -0.00003 -0.00010 0.01002 D29 3.13729 0.00000 0.00004 0.00002 0.00006 3.13735 D30 0.94441 0.00000 -0.00019 0.00012 -0.00008 0.94434 D31 3.05267 0.00000 -0.00021 0.00009 -0.00011 3.05255 D32 -1.10688 0.00000 -0.00018 0.00016 -0.00002 -1.10690 D33 3.07912 -0.00000 -0.00021 0.00011 -0.00011 3.07901 D34 -1.09581 -0.00000 -0.00022 0.00008 -0.00014 -1.09596 D35 1.02782 -0.00000 -0.00020 0.00015 -0.00005 1.02777 D36 -1.12508 0.00000 -0.00015 0.00014 -0.00001 -1.12509 D37 0.98318 0.00000 -0.00016 0.00011 -0.00005 0.98313 D38 3.10681 0.00000 -0.00014 0.00018 0.00005 3.10686 D39 -1.08618 0.00001 -0.00011 -0.00004 -0.00015 -1.08633 D40 1.06109 -0.00001 -0.00011 -0.00009 -0.00020 1.06089 D41 3.11516 0.00000 -0.00013 -0.00002 -0.00015 3.11501 D42 3.09449 0.00001 -0.00009 0.00001 -0.00008 3.09442 D43 -1.04142 -0.00000 -0.00009 -0.00004 -0.00012 -1.04155 D44 1.01265 0.00001 -0.00011 0.00004 -0.00008 1.01257 D45 0.97554 -0.00000 -0.00010 -0.00012 -0.00023 0.97531 D46 3.12281 -0.00001 -0.00010 -0.00017 -0.00027 3.12253 D47 -1.10630 -0.00000 -0.00013 -0.00010 -0.00023 -1.10653 D48 -0.01625 0.00000 0.00000 0.00011 0.00011 -0.01615 D49 3.13598 -0.00000 0.00007 0.00001 0.00007 3.13605 D50 2.06528 -0.00000 0.00000 0.00006 0.00006 2.06534 D51 -1.06567 -0.00000 0.00007 -0.00004 0.00003 -1.06564 D52 -2.11339 0.00000 -0.00003 0.00016 0.00013 -2.11326 D53 1.03885 0.00000 0.00004 0.00006 0.00010 1.03894 D54 1.03233 0.00001 -0.00021 -0.00005 -0.00026 1.03207 D55 3.12523 0.00000 -0.00022 -0.00008 -0.00030 3.12492 D56 -1.07383 0.00001 -0.00017 0.00001 -0.00016 -1.07398 D57 -1.12686 -0.00001 -0.00029 -0.00011 -0.00039 -1.12726 D58 0.96603 -0.00001 -0.00029 -0.00014 -0.00043 0.96560 D59 3.05017 -0.00000 -0.00024 -0.00005 -0.00029 3.04988 D60 3.10598 -0.00000 -0.00026 -0.00013 -0.00039 3.10558 D61 -1.08431 -0.00001 -0.00027 -0.00016 -0.00043 -1.08475 D62 0.99982 0.00000 -0.00022 -0.00007 -0.00029 0.99953 D63 2.32411 -0.00000 0.00072 -0.00033 0.00040 2.32450 D64 -0.84255 -0.00000 0.00059 -0.00026 0.00033 -0.84222 D65 -1.78552 0.00000 0.00079 -0.00031 0.00048 -1.78504 D66 1.33101 0.00000 0.00065 -0.00024 0.00041 1.33141 D67 0.27177 0.00000 0.00079 -0.00031 0.00048 0.27225 D68 -2.89489 -0.00000 0.00066 -0.00025 0.00041 -2.89448 D69 -0.01065 -0.00000 0.00000 0.00005 0.00006 -0.01059 D70 -3.13669 -0.00000 -0.00011 -0.00000 -0.00011 -3.13680 D71 3.11148 -0.00000 0.00030 -0.00001 0.00030 3.11177 D72 -0.01456 -0.00000 0.00019 -0.00006 0.00013 -0.01443 D73 2.90959 0.00000 0.00261 0.00008 0.00269 2.91228 D74 -0.23525 0.00000 0.00263 0.00006 0.00270 -0.23255 D75 -0.24838 0.00000 0.00273 0.00014 0.00286 -0.24551 D76 2.88997 0.00000 0.00275 0.00012 0.00287 2.89284 D77 3.12967 -0.00000 0.00014 -0.00001 0.00012 3.12979 D78 -0.02612 -0.00000 0.00025 -0.00003 0.00022 -0.02590 D79 -0.00873 -0.00000 0.00012 -0.00000 0.00012 -0.00861 D80 3.11867 -0.00000 0.00023 -0.00002 0.00021 3.11888 D81 -3.13138 -0.00000 -0.00011 0.00001 -0.00010 -3.13148 D82 0.00312 0.00000 -0.00007 0.00001 -0.00005 0.00307 D83 0.00705 -0.00000 -0.00009 -0.00001 -0.00010 0.00696 D84 3.14155 0.00000 -0.00005 -0.00000 -0.00005 3.14150 D85 0.00467 -0.00000 -0.00007 0.00000 -0.00007 0.00460 D86 3.13854 0.00000 0.00001 0.00000 0.00001 3.13855 D87 -3.12295 0.00000 -0.00018 0.00002 -0.00016 -3.12311 D88 0.01093 0.00000 -0.00011 0.00002 -0.00008 0.01084 D89 3.14068 0.00000 0.00002 0.00003 0.00005 3.14074 D90 0.00120 0.00000 -0.00001 0.00001 0.00000 0.00120 D91 0.00679 0.00000 -0.00005 0.00002 -0.00003 0.00676 D92 -3.13269 0.00000 -0.00008 0.00000 -0.00008 -3.13277 D93 3.14086 -0.00000 0.00000 -0.00004 -0.00003 3.14083 D94 0.00130 -0.00000 -0.00003 -0.00004 -0.00006 0.00124 D95 -0.00284 -0.00000 0.00003 -0.00001 0.00002 -0.00283 D96 3.14078 -0.00000 0.00000 -0.00001 -0.00001 3.14077 D97 -0.00136 0.00000 0.00002 0.00001 0.00003 -0.00133 D98 -3.13585 0.00000 -0.00003 0.00001 -0.00002 -3.13586 D99 3.13820 0.00000 0.00004 0.00001 0.00006 3.13826 D100 0.00371 -0.00000 -0.00000 0.00001 0.00001 0.00372 D101 -3.13284 -0.00000 0.00004 -0.00004 0.00000 -3.13283 D102 0.00960 -0.00000 0.00001 -0.00011 -0.00010 0.00950 D103 -0.00120 0.00000 -0.00002 0.00005 0.00004 -0.00117 D104 3.14123 -0.00000 -0.00005 -0.00002 -0.00007 3.14116 D105 -0.00741 -0.00000 -0.00008 0.00004 -0.00004 -0.00746 D106 3.13375 -0.00000 -0.00005 0.00002 -0.00003 3.13371 D107 -3.13874 -0.00000 -0.00002 -0.00005 -0.00007 -3.13882 D108 0.00242 -0.00000 0.00001 -0.00008 -0.00006 0.00235 D109 3.14126 -0.00000 0.00001 -0.00002 -0.00001 3.14125 D110 -0.00049 0.00000 0.00002 0.00002 0.00004 -0.00045 D111 -0.00118 0.00000 0.00004 0.00006 0.00010 -0.00108 D112 3.14025 0.00000 0.00005 0.00010 0.00014 3.14040 D113 -3.14068 -0.00000 -0.00000 -0.00004 -0.00004 -3.14072 D114 0.00038 0.00000 0.00001 0.00002 0.00003 0.00040 D115 0.00108 -0.00000 -0.00001 -0.00008 -0.00009 0.00099 D116 -3.14106 -0.00000 0.00000 -0.00002 -0.00002 -3.14108 D117 0.00008 0.00000 0.00001 0.00005 0.00006 0.00014 D118 -3.14099 0.00000 0.00003 0.00006 0.00009 -3.14090 D119 -3.14097 -0.00000 -0.00001 -0.00000 -0.00001 -3.14098 D120 0.00115 0.00000 0.00001 0.00001 0.00002 0.00117 D121 3.13929 0.00000 0.00003 0.00000 0.00003 3.13931 D122 -0.00188 0.00000 -0.00001 0.00002 0.00002 -0.00186 D123 -0.00282 -0.00000 0.00001 -0.00001 -0.00000 -0.00282 D124 3.13920 -0.00000 -0.00003 0.00001 -0.00001 3.13918 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011358 0.001800 NO RMS Displacement 0.001829 0.001200 NO Predicted change in Energy=-9.032173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938075 8.062572 6.752913 2 9 0 -2.000245 10.803396 2.730343 3 9 0 2.415847 9.292028 -0.064832 4 8 0 1.112426 8.452941 4.480216 5 7 0 1.109090 11.289034 5.063368 6 7 0 2.108692 11.103190 5.967071 7 7 0 2.640282 12.773054 4.539205 8 7 0 -0.480456 7.372927 6.517041 9 7 0 3.725959 4.047597 11.965365 10 6 0 2.999612 12.011592 5.609804 11 6 0 1.448707 12.290702 4.225249 12 6 0 -0.097977 10.476329 5.098143 13 6 0 -0.039618 9.217706 4.174406 14 6 0 -1.341146 8.358650 4.400128 15 6 0 -1.396265 7.126227 3.474420 16 6 0 -1.451611 7.917037 5.840611 17 6 0 -2.154428 7.336209 8.107216 18 6 0 -0.849423 7.039719 7.809038 19 6 0 2.956811 4.554976 11.266388 20 6 0 0.131334 6.408471 8.709502 21 6 0 -0.108563 6.305171 10.089816 22 6 0 0.811064 5.698095 10.930212 23 6 0 2.005179 5.180824 10.403645 24 6 0 2.259993 5.283634 9.028502 25 6 0 1.331375 5.891712 8.196087 26 6 0 0.082998 9.641112 2.706288 27 6 0 1.204569 9.272460 1.956201 28 6 0 1.311744 9.668102 0.633958 29 6 0 0.347137 10.427288 -0.005986 30 6 0 -0.775223 10.803012 0.727174 31 6 0 -0.881233 10.408124 2.049899 32 1 0 3.932089 12.132901 6.139914 33 1 0 0.810900 12.633811 3.425910 34 1 0 0.942137 7.992386 5.323011 35 1 0 -2.199436 8.994838 4.179415 36 1 0 -2.698138 7.159519 9.021157 37 1 0 -1.015230 6.712940 10.518754 38 1 0 0.614389 5.627968 11.992564 39 1 0 3.180269 4.886515 8.618821 40 1 0 1.530756 5.963470 7.135484 41 1 0 1.983388 8.678960 2.412522 42 1 0 0.468557 10.715762 -1.041893 43 1 0 -1.564619 11.396077 0.283399 44 1 0 -0.945592 11.105712 4.829900 45 1 0 -0.220355 10.158602 6.131991 46 1 0 -0.533441 6.478954 3.637175 47 1 0 -2.302346 6.550628 3.673825 48 1 0 -1.411242 7.430074 2.426621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.957087 0.000000 3 F 8.755438 5.440506 0.000000 4 O 4.660912 4.274975 4.802128 0.000000 5 N 5.444645 3.917500 5.656331 2.895428 0.000000 6 N 5.944138 5.239241 6.305434 3.197985 1.360303 7 N 7.629365 5.355934 5.776250 4.582707 2.195817 8 N 2.563423 5.330755 7.442618 2.802206 4.469420 9 N 9.364776 12.795149 13.188862 9.070009 10.340405 10 C 7.222021 5.894879 6.319675 4.183472 2.096368 11 C 6.596213 4.042535 5.322800 3.860894 1.349489 12 C 4.078069 3.054844 5.863291 2.437419 1.455578 13 C 4.047726 2.905819 4.899589 1.416189 2.529858 14 C 2.858924 3.033046 5.909488 2.456688 3.876943 15 C 3.741983 3.800002 5.634643 3.010868 5.111802 16 C 1.750158 4.278531 7.191807 2.951636 4.304841 17 C 1.725063 6.399681 9.565302 5.007450 5.961576 18 C 2.554231 6.425169 8.816615 4.114256 5.425049 19 C 8.211234 11.682432 12.293447 8.040399 9.340186 20 C 3.998195 7.720708 9.514348 4.798881 6.170105 21 C 4.714819 8.830307 10.881674 6.129546 7.182391 22 C 6.090699 10.060089 11.678299 7.020145 8.109702 23 C 6.787347 10.321642 11.254317 6.825743 8.162829 24 C 6.318284 9.395967 9.938824 5.661123 7.287777 25 C 5.002359 8.068376 8.998945 4.518355 6.244552 26 C 5.290921 2.385662 3.639114 2.370294 3.053578 27 C 6.452424 3.635092 2.356300 2.655326 3.705425 28 C 7.621044 4.080808 1.359699 4.038570 4.721034 29 C 7.878275 3.624798 2.360475 4.960819 5.198224 30 C 6.964014 2.348056 3.618463 4.813666 4.752834 31 C 5.643630 1.368003 4.072898 3.701872 3.717308 32 H 8.008901 6.970319 6.990595 4.924145 3.136939 33 H 6.783803 3.425897 5.092018 4.322286 2.139769 34 H 4.135891 4.825071 5.734957 0.975403 3.311068 35 H 2.835066 2.326020 6.277164 3.369356 4.122020 36 H 2.453162 7.303370 10.642162 6.067411 6.871096 37 H 4.438513 8.852198 11.420869 6.634641 7.430653 38 H 6.782421 10.927492 12.729940 8.041386 8.961370 39 H 7.141645 9.824529 9.767226 5.841525 7.610734 40 H 4.952074 7.436270 7.981681 3.663729 5.730017 41 H 6.590883 4.525877 2.588465 2.254999 3.821501 42 H 8.910868 4.509149 2.602616 6.002384 6.165479 43 H 7.406298 2.555108 4.515794 5.782897 5.477981 44 H 4.114447 2.368929 6.208632 3.375635 2.076013 45 H 3.487820 3.892940 6.789781 2.722856 2.046279 46 H 4.242398 4.655604 5.506046 2.704851 5.279091 47 H 3.488683 4.366630 6.614694 3.991206 6.001767 48 H 4.631207 3.437800 4.931615 3.410632 5.309998 6 7 8 9 10 6 N 0.000000 7 N 2.260494 0.000000 8 N 4.573950 6.543104 0.000000 9 N 9.400876 11.509133 7.644343 0.000000 10 C 1.321579 1.362029 5.869512 10.214987 0.000000 11 C 2.209006 1.323285 5.758340 11.534472 2.097665 12 C 2.453035 3.617377 3.433754 10.154300 3.494837 13 C 3.374009 4.467152 3.014213 10.080111 4.370708 14 C 4.678589 5.946265 2.488726 10.074400 5.800817 15 C 5.857839 7.022403 3.187022 10.383221 6.910166 16 C 4.779469 6.482141 1.302595 8.904628 6.052441 17 C 6.078204 8.079557 2.309153 7.763970 7.393268 18 C 5.353045 7.465988 1.384349 6.867457 6.661173 19 C 8.466474 10.625065 6.504764 1.156542 9.359482 20 C 5.785436 8.012123 2.472114 5.394043 7.016418 21 C 6.703300 8.955386 3.747416 4.828859 7.892687 22 C 7.451957 9.708041 4.893789 3.506037 8.541471 23 C 7.400563 9.614415 5.107778 2.585393 8.404119 24 C 6.577422 8.740127 4.264111 3.507422 7.582872 25 C 5.721210 7.901829 2.880266 4.831381 6.850169 26 C 4.107775 4.439409 4.470344 11.414424 4.749339 27 C 4.500677 4.581195 5.220038 11.568923 4.906510 28 C 5.580027 5.163012 6.564333 12.877084 5.753250 29 C 6.263971 5.605345 7.250097 13.979633 6.409582 30 C 5.988622 5.484370 6.736092 13.863377 6.288888 31 C 4.976646 4.918394 5.415570 12.649071 5.504996 32 H 2.101179 2.154259 6.501548 9.967472 1.079466 33 H 3.237988 2.146032 6.236953 12.455638 3.153888 34 H 3.384194 5.133501 1.957858 8.211693 4.524320 35 H 5.118675 6.150385 3.324151 10.963873 6.178748 36 H 6.927164 8.949771 3.351754 7.721492 8.224615 37 H 7.053439 9.265136 4.090877 5.628108 8.263925 38 H 8.277534 10.521837 5.850207 3.490011 9.337001 39 H 6.843033 8.895636 4.899044 3.492981 7.736507 40 H 5.302445 7.371713 2.532591 5.640677 6.408200 41 H 4.304348 4.660032 4.962190 10.758387 4.728822 42 H 7.208725 6.332258 8.319414 14.975442 7.233981 43 H 6.773709 6.139148 7.497962 14.780348 7.041424 44 H 3.259113 3.965227 4.122678 11.070467 4.122318 45 H 2.518711 4.189937 2.824163 9.324484 3.751592 46 H 5.813161 7.106467 3.015895 9.665027 6.854474 47 H 6.741072 7.993562 3.475533 10.552500 7.853719 48 H 6.198105 7.030313 4.195374 11.349873 7.111863 11 12 13 14 15 11 C 0.000000 12 C 2.538921 0.000000 13 C 3.414821 1.562315 0.000000 14 C 4.824405 2.552892 1.575722 0.000000 15 C 5.943855 3.942742 2.589354 1.542349 0.000000 16 C 5.490918 2.988906 2.541988 1.510701 2.495457 17 C 7.252534 4.810807 4.845559 3.930562 4.699117 18 C 6.760012 4.441161 4.313926 3.688095 4.369832 19 C 10.568513 9.079725 9.000880 8.949073 9.288454 20 C 7.512964 5.444444 5.337426 4.953999 5.500437 21 C 8.523192 6.505034 6.593912 6.173215 6.789386 22 C 9.424732 7.594136 7.665000 7.372419 7.905738 23 C 9.435709 7.785499 7.699417 7.572232 7.960438 24 C 8.533956 6.926169 6.657880 6.621614 6.900087 25 C 7.531825 5.714807 5.395904 5.257134 5.590902 26 C 3.345554 2.539943 1.532866 2.557730 3.017100 27 C 3.783909 3.608009 2.543902 3.645338 3.698059 28 C 4.449063 4.750736 3.816256 4.789209 4.675753 29 C 4.752801 5.123736 4.369022 5.152028 5.103889 30 C 4.404045 4.435173 3.864935 4.448119 4.631610 31 C 3.702008 3.148005 2.576614 3.152053 3.614605 32 H 3.139750 4.480061 5.304342 6.714077 7.782224 33 H 1.078640 2.877003 3.599083 4.884403 5.933583 34 H 4.465110 2.702290 1.945390 2.489828 3.104133 35 H 4.916683 2.730386 2.171292 1.090922 2.152628 36 H 8.156352 5.757786 5.898716 4.963190 5.697567 37 H 8.763025 6.662392 6.890313 6.344460 7.066727 38 H 10.267389 8.458552 8.627719 8.302158 8.879543 39 H 8.782013 7.374828 6.991403 7.091988 7.240569 40 H 6.964916 5.212430 4.671628 4.633236 4.829373 41 H 4.076339 3.843849 2.736245 3.886605 3.867902 42 H 5.584256 6.170764 5.450889 6.200531 6.062954 43 H 5.041693 5.116516 4.712840 5.120874 5.333158 44 H 2.739064 1.089279 2.194317 2.808472 4.228089 45 H 3.311689 1.088471 2.179470 2.737764 4.200089 46 H 6.168561 4.278208 2.834297 2.183515 1.090833 47 H 6.879165 4.722187 3.533245 2.172640 1.091814 48 H 5.919466 4.259268 2.851619 2.182177 1.091068 16 17 18 19 20 16 C 0.000000 17 C 2.443115 0.000000 18 C 2.237637 1.371078 0.000000 19 C 7.757364 6.621208 5.710922 0.000000 20 C 3.607218 2.539322 1.473497 4.237503 0.000000 21 C 4.738948 3.029737 2.508063 3.720756 1.404809 22 C 5.995618 4.409860 3.781388 2.454377 2.428625 23 C 6.344883 5.217433 4.282082 1.428851 2.808653 24 C 5.556389 4.954689 3.773512 2.454513 2.428622 25 C 4.170758 3.774294 2.494716 3.722318 1.403828 26 C 3.892485 6.284001 5.802991 10.363536 6.818422 27 C 4.897051 7.270964 6.592398 10.583222 7.413591 28 C 6.149113 8.561639 7.941084 11.912131 8.788229 29 C 6.612076 9.035300 8.601278 12.975395 9.599854 30 C 5.910465 8.269580 8.020018 12.807852 9.157041 31 C 4.571689 6.910049 6.671945 11.572968 7.834081 32 H 6.844510 7.995262 7.182572 9.200916 7.336049 33 H 5.761744 7.666315 7.298106 11.460611 8.193474 34 H 2.450228 4.215576 3.208986 7.155308 3.825508 35 H 2.116712 4.263883 4.338109 9.824685 5.713446 36 H 3.499076 1.078020 2.213895 6.618396 2.943997 37 H 4.850288 2.738932 2.734380 4.581798 2.163493 38 H 6.881476 5.067580 4.651631 2.676861 3.408962 39 H 6.193289 5.892515 4.640092 2.677585 3.408897 40 H 3.793103 4.050834 2.697635 4.591499 2.152658 41 H 4.912386 7.166174 6.311443 9.815587 6.945299 42 H 7.673902 10.099882 9.674158 13.987154 10.665654 43 H 6.557370 8.834167 8.724941 13.706569 9.937388 44 H 3.383082 5.139187 5.041509 9.978440 6.186692 45 H 2.574006 3.950703 3.596615 8.237538 4.564069 46 H 2.786799 4.831537 4.221225 8.607465 5.116189 47 H 2.699219 4.504883 4.410236 9.449252 5.594733 48 H 3.448781 5.729773 5.425719 10.270714 6.549641 21 22 23 24 25 21 C 0.000000 22 C 1.385828 0.000000 23 C 2.414653 1.403836 0.000000 24 C 2.789261 2.426453 1.402326 0.000000 25 C 2.414659 2.789919 2.415095 1.387445 0.000000 26 C 8.104423 9.149337 9.101552 7.981059 6.764195 27 C 8.756986 9.667668 9.420285 8.187923 7.098008 28 C 10.136065 11.046469 10.773268 9.517935 8.452650 29 C 10.914427 11.923964 11.774333 10.570627 9.424128 30 C 10.408366 11.518614 11.531424 10.420562 9.183861 31 C 9.059332 10.193537 10.268452 9.210244 7.941614 32 H 8.117329 8.607815 8.379962 7.619206 7.067107 33 H 9.236056 10.218547 10.279207 9.354892 8.275348 34 H 5.164600 6.059840 5.903201 4.775431 3.580350 35 H 6.821942 8.093508 8.424163 7.561295 6.183015 36 H 2.928795 4.253792 5.286559 5.301138 4.304074 37 H 1.082732 2.129449 3.388731 3.871801 3.402316 38 H 2.145161 1.082677 2.158448 3.407674 3.872579 39 H 3.872057 3.407980 2.157093 1.082798 2.146516 40 H 3.395909 3.871478 3.393890 2.139505 1.081564 41 H 8.303733 9.100052 8.723273 7.441501 6.453178 42 H 11.987548 12.985591 12.806135 11.581455 10.457351 43 H 11.144650 12.307132 12.401299 11.334303 10.064564 44 H 7.170253 8.339182 8.653207 7.861337 6.610718 45 H 5.525015 6.631957 6.926637 6.189281 4.987455 46 H 6.468948 7.456931 7.342673 6.188576 4.960451 47 H 6.785121 7.941994 8.106886 7.147920 5.838574 48 H 7.854102 8.958206 8.964595 7.853025 6.570787 26 27 28 29 30 26 C 0.000000 27 C 1.398734 0.000000 28 C 2.409377 1.384321 0.000000 29 C 2.836243 2.432899 1.384326 0.000000 30 C 2.450194 2.787951 2.377423 1.392258 0.000000 31 C 1.396029 2.376780 2.713240 2.394979 1.384478 32 H 5.728377 5.755427 6.577004 7.316631 7.295556 33 H 3.162901 3.689675 4.103811 4.106304 3.626401 34 H 3.209930 3.611491 4.993180 5.889056 5.654260 35 H 2.792361 4.075169 5.035071 5.104364 4.149199 36 H 7.332843 8.343215 9.628979 10.071808 9.260821 37 H 8.415159 9.208472 10.576245 11.243779 10.614204 38 H 10.130282 10.693887 12.075881 12.925560 12.474820 39 H 8.194957 8.217689 9.492786 10.635511 10.626803 40 H 5.936230 6.154737 7.486127 8.504541 8.354948 41 H 2.150236 1.080291 2.143081 3.403402 3.868065 42 H 3.918213 3.407844 2.148728 1.082157 2.164300 43 H 3.415397 3.869938 3.373760 2.162662 1.082501 44 H 2.777188 4.030155 4.976767 5.051455 4.117404 45 H 3.477824 4.500320 5.728550 6.170009 5.471307 46 H 3.353474 3.694594 4.753386 5.444022 5.217666 47 H 4.022074 4.759942 5.658717 5.965674 5.394222 48 H 2.683217 3.233906 3.954373 4.241788 3.830060 31 32 33 34 35 31 C 0.000000 32 H 6.547606 0.000000 33 H 3.116151 4.166359 0.000000 34 H 4.457996 5.172137 5.015878 0.000000 35 H 2.875739 7.161466 4.782470 3.490301 0.000000 36 H 7.902722 8.774736 8.578345 5.255621 5.201880 37 H 9.240878 8.545535 9.418062 5.697720 6.840805 38 H 11.132985 9.358141 11.068334 7.083843 8.960955 39 H 9.493930 7.695474 9.622932 5.051538 8.094928 40 H 7.171877 6.694732 7.666327 2.783529 5.642859 41 H 3.365643 5.442481 4.247649 3.166470 4.551671 42 H 3.387588 8.098314 4.874153 6.939240 6.110796 43 H 2.136256 8.065698 4.129219 6.577737 4.620377 44 H 2.866910 5.153933 2.718738 3.674163 2.539891 45 H 4.142765 4.597903 3.809596 2.588112 3.013912 46 H 4.251915 7.627042 6.303502 2.703673 3.065816 47 H 4.420065 8.724193 6.838046 3.914735 2.498073 48 H 3.048215 8.028469 5.745900 3.774077 2.478310 36 37 38 39 40 36 H 0.000000 37 H 2.296608 0.000000 38 H 4.706139 2.450498 0.000000 39 H 6.315386 4.954572 4.302979 0.000000 40 H 4.782242 4.300030 4.954141 2.465972 0.000000 41 H 8.240112 8.863856 10.146917 7.371114 5.466730 42 H 11.132825 12.323666 13.992998 11.604434 9.517460 43 H 9.776589 11.269254 13.233431 11.591705 9.276078 44 H 6.017515 7.187792 9.151119 8.370009 6.155539 45 H 4.845738 5.634544 7.454512 6.748589 4.655375 46 H 5.842631 6.902390 8.476686 6.414383 4.094484 47 H 5.396420 6.966782 8.863411 7.568443 5.198125 48 H 6.724373 8.133493 9.942737 8.117574 5.742793 41 42 43 44 45 41 H 0.000000 42 H 4.286754 0.000000 43 H 4.950176 2.520522 0.000000 44 H 4.506857 6.052258 4.597627 0.000000 45 H 4.569494 7.228391 6.127351 1.765908 0.000000 46 H 3.560088 6.391261 6.040632 4.795763 4.456673 47 H 4.948555 6.874899 5.959665 4.891429 4.836811 48 H 3.617102 5.134198 4.510666 4.416208 4.753193 46 47 48 46 H 0.000000 47 H 1.770735 0.000000 48 H 1.772175 1.767203 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): 0.2259645 0.0706304 0.0648477 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 3100.9960904810 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.001883 -0.000435 0.000741 Rot= 1.000000 0.000022 -0.000029 0.000040 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3025 2555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3064 2496. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166278 A.U. after 10 cycles NFock= 10 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 0.000016065 -0.000001700 -0.000008014 2 9 -0.000001696 0.000000378 0.000004717 3 9 0.000003964 -0.000001169 -0.000004725 4 8 0.000005985 0.000003664 0.000018133 5 7 -0.000007509 -0.000016139 -0.000002182 6 7 -0.000006336 -0.000003933 -0.000010747 7 7 0.000012002 -0.000029975 0.000014761 8 7 0.000016707 -0.000012825 -0.000007726 9 7 -0.000007768 0.000004304 -0.000010444 10 6 0.000019755 0.000043781 -0.000001874 11 6 -0.000023926 -0.000002621 0.000002701 12 6 0.000009079 0.000024417 -0.000001285 13 6 -0.000023229 -0.000019211 0.000011989 14 6 0.000037298 0.000015234 -0.000002908 15 6 -0.000012380 -0.000004197 -0.000002212 16 6 -0.000049235 0.000010857 0.000013314 17 6 0.000006174 -0.000002865 0.000014564 18 6 -0.000006374 0.000003842 -0.000004144 19 6 0.000006706 -0.000008866 0.000008248 20 6 0.000002741 -0.000000521 -0.000003456 21 6 0.000003122 -0.000004963 0.000008619 22 6 -0.000013066 0.000006702 -0.000005920 23 6 0.000008841 -0.000003442 -0.000005887 24 6 -0.000007335 0.000003138 -0.000002744 25 6 0.000005494 -0.000003183 -0.000002509 26 6 0.000012504 -0.000002683 -0.000010180 27 6 0.000004614 -0.000007566 0.000004054 28 6 -0.000020628 0.000012903 -0.000003942 29 6 0.000013075 -0.000005026 -0.000002110 30 6 -0.000007222 0.000002398 0.000012319 31 6 -0.000004878 0.000007466 -0.000020130 32 1 0.000001585 -0.000003925 0.000003750 33 1 0.000006894 0.000001959 -0.000002372 34 1 0.000000399 0.000000179 -0.000009992 35 1 -0.000003745 -0.000001287 -0.000000509 36 1 -0.000003708 -0.000000568 -0.000001731 37 1 0.000000212 -0.000000961 0.000002433 38 1 -0.000000550 -0.000001781 0.000002408 39 1 0.000003288 -0.000001883 -0.000003554 40 1 0.000002197 -0.000001871 0.000000016 41 1 -0.000004147 0.000004565 0.000002596 42 1 0.000000995 0.000000759 0.000001732 43 1 -0.000001992 0.000001586 0.000002290 44 1 -0.000003945 -0.000002145 0.000007555 45 1 0.000002060 -0.000006637 -0.000002869 46 1 0.000002334 0.000001876 0.000001144 47 1 0.000003736 0.000002717 0.000000045 48 1 0.000001844 -0.000000780 -0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049235 RMS 0.000010505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023826 RMS 0.000005289 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= -9.54D-08 DEPred=-9.03D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.21D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00226 0.00255 0.00356 0.00691 Eigenvalues --- 0.00843 0.00893 0.01246 0.01531 0.01590 Eigenvalues --- 0.01761 0.01828 0.01933 0.02038 0.02054 Eigenvalues --- 0.02114 0.02120 0.02143 0.02156 0.02158 Eigenvalues --- 0.02159 0.02188 0.02194 0.02203 0.02211 Eigenvalues --- 0.02228 0.02237 0.02259 0.02274 0.02284 Eigenvalues --- 0.02324 0.02435 0.02477 0.02719 0.02808 Eigenvalues --- 0.03918 0.04362 0.04570 0.05027 0.05436 Eigenvalues --- 0.05496 0.05572 0.05813 0.05973 0.06141 Eigenvalues --- 0.06870 0.08228 0.08714 0.09777 0.12843 Eigenvalues --- 0.15164 0.15752 0.15939 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16015 0.16078 0.16161 0.16858 0.17351 Eigenvalues --- 0.18266 0.19277 0.20526 0.22038 0.22222 Eigenvalues --- 0.22385 0.22970 0.23016 0.23529 0.23759 Eigenvalues --- 0.24272 0.24463 0.24747 0.24883 0.24977 Eigenvalues --- 0.25011 0.25077 0.25342 0.25761 0.25777 Eigenvalues --- 0.27130 0.27372 0.28303 0.28731 0.29383 Eigenvalues --- 0.30644 0.32079 0.33885 0.34580 0.34716 Eigenvalues --- 0.34735 0.34845 0.35045 0.35197 0.35509 Eigenvalues --- 0.35613 0.35646 0.35681 0.35718 0.35725 Eigenvalues --- 0.35799 0.35945 0.36161 0.36249 0.36606 Eigenvalues --- 0.37475 0.37771 0.41195 0.41507 0.42175 Eigenvalues --- 0.42258 0.42846 0.44101 0.45195 0.45883 Eigenvalues --- 0.46334 0.46391 0.46702 0.46908 0.47407 Eigenvalues --- 0.47604 0.48224 0.49239 0.49982 0.50954 Eigenvalues --- 0.51392 0.51568 0.53316 0.54330 0.59718 Eigenvalues --- 0.63831 0.64673 1.30788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.43691444D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59197 -0.63494 0.04297 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092613 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30732 -0.00002 -0.00003 -0.00005 -0.00008 3.30724 R2 3.25990 0.00001 -0.00000 0.00001 0.00001 3.25991 R3 2.58515 0.00000 -0.00001 0.00001 0.00000 2.58515 R4 2.56946 0.00001 0.00007 -0.00000 0.00007 2.56953 R5 2.67621 0.00001 0.00002 0.00002 0.00004 2.67625 R6 1.84325 -0.00001 0.00001 -0.00001 0.00000 1.84325 R7 2.57060 0.00001 0.00002 0.00000 0.00002 2.57062 R8 2.55016 -0.00000 -0.00004 0.00000 -0.00004 2.55013 R9 2.75064 -0.00001 -0.00002 -0.00001 -0.00003 2.75062 R10 2.49742 0.00002 0.00002 0.00002 0.00004 2.49746 R11 2.57386 -0.00002 -0.00004 -0.00003 -0.00007 2.57380 R12 2.50065 0.00001 0.00003 0.00001 0.00004 2.50069 R13 2.46155 0.00001 -0.00002 0.00002 0.00000 2.46155 R14 2.61604 0.00000 0.00002 -0.00001 0.00001 2.61605 R15 2.18555 -0.00001 -0.00002 -0.00000 -0.00002 2.18553 R16 2.03989 0.00000 0.00001 0.00000 0.00001 2.03990 R17 2.03834 -0.00000 0.00001 -0.00000 0.00000 2.03834 R18 2.95235 0.00001 -0.00000 -0.00000 -0.00000 2.95234 R19 2.05844 0.00000 0.00001 0.00000 0.00002 2.05846 R20 2.05691 -0.00000 0.00002 -0.00001 0.00001 2.05692 R21 2.97768 -0.00001 -0.00015 -0.00000 -0.00015 2.97753 R22 2.89670 0.00002 0.00001 0.00004 0.00005 2.89675 R23 2.91462 0.00000 0.00002 0.00001 0.00003 2.91465 R24 2.85481 0.00001 0.00002 -0.00000 0.00002 2.85483 R25 2.06154 0.00000 0.00002 0.00000 0.00003 2.06157 R26 2.06137 0.00000 0.00001 -0.00000 0.00001 2.06139 R27 2.06323 -0.00000 -0.00000 -0.00001 -0.00001 2.06322 R28 2.06182 0.00000 0.00001 0.00000 0.00001 2.06183 R29 2.59096 -0.00000 0.00001 0.00000 0.00001 2.59097 R30 2.03716 0.00000 -0.00000 -0.00000 -0.00000 2.03716 R31 2.78451 -0.00000 -0.00001 0.00000 -0.00001 2.78450 R32 2.70014 -0.00000 0.00003 -0.00001 0.00002 2.70016 R33 2.65470 0.00001 -0.00000 0.00001 0.00001 2.65471 R34 2.65285 0.00000 -0.00002 0.00001 -0.00001 2.65284 R35 2.61884 -0.00001 -0.00002 -0.00001 -0.00003 2.61881 R36 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 R37 2.65286 0.00001 -0.00001 0.00002 0.00001 2.65287 R38 2.04596 0.00000 0.00001 0.00000 0.00001 2.04597 R39 2.65001 0.00000 -0.00002 0.00000 -0.00002 2.64999 R40 2.62189 -0.00001 0.00000 -0.00001 -0.00001 2.62188 R41 2.04619 0.00000 0.00001 0.00001 0.00001 2.04620 R42 2.04386 -0.00000 -0.00000 -0.00000 -0.00000 2.04386 R43 2.64322 -0.00000 -0.00000 -0.00001 -0.00001 2.64322 R44 2.63811 0.00001 0.00003 0.00001 0.00004 2.63815 R45 2.61599 0.00001 -0.00001 0.00001 0.00001 2.61600 R46 2.04145 -0.00000 -0.00001 -0.00001 -0.00002 2.04144 R47 2.61600 -0.00001 -0.00004 -0.00001 -0.00005 2.61595 R48 2.63099 0.00001 0.00003 0.00001 0.00004 2.63103 R49 2.04498 -0.00000 -0.00001 0.00000 -0.00001 2.04497 R50 2.61628 -0.00001 -0.00002 -0.00001 -0.00003 2.61625 R51 2.04563 0.00000 0.00001 0.00000 0.00001 2.04564 A1 1.55919 0.00000 0.00001 0.00000 0.00001 1.55920 A2 1.87501 0.00000 -0.00008 0.00008 -0.00000 1.87501 A3 1.90612 -0.00001 -0.00000 -0.00002 -0.00002 1.90609 A4 2.11440 0.00001 0.00004 0.00001 0.00005 2.11445 A5 2.26265 0.00000 -0.00003 0.00001 -0.00002 2.26262 A6 1.79454 0.00001 0.00001 0.00004 0.00005 1.79458 A7 1.79288 0.00002 0.00002 0.00004 0.00005 1.79294 A8 1.96761 -0.00001 0.00003 -0.00002 0.00001 1.96762 A9 2.00305 -0.00002 -0.00002 -0.00004 -0.00006 2.00299 A10 2.12566 0.00000 -0.00000 0.00000 0.00000 2.12566 A11 2.15445 0.00001 0.00002 0.00005 0.00006 2.15452 A12 1.92818 -0.00000 -0.00000 -0.00001 -0.00001 1.92817 A13 2.15022 0.00001 0.00008 0.00002 0.00010 2.15032 A14 2.20474 -0.00000 -0.00008 -0.00001 -0.00009 2.20465 A15 1.98745 -0.00000 -0.00001 -0.00000 -0.00001 1.98744 A16 1.89315 0.00000 -0.00002 0.00006 0.00004 1.89319 A17 1.85345 0.00000 -0.00002 0.00000 -0.00002 1.85343 A18 1.92724 0.00000 0.00002 0.00000 0.00003 1.92727 A19 1.90777 -0.00000 -0.00000 -0.00005 -0.00005 1.90771 A20 1.89133 -0.00000 0.00003 -0.00001 0.00002 1.89135 A21 1.91533 -0.00001 -0.00003 -0.00004 -0.00007 1.91525 A22 1.92473 0.00000 0.00000 0.00008 0.00008 1.92481 A23 1.86597 0.00001 -0.00004 0.00008 0.00003 1.86601 A24 1.90039 0.00001 -0.00001 0.00000 -0.00000 1.90038 A25 1.92490 0.00000 0.00007 -0.00005 0.00002 1.92491 A26 1.93249 -0.00001 0.00001 -0.00006 -0.00005 1.93244 A27 1.95970 -0.00000 0.00004 0.00001 0.00005 1.95975 A28 1.93516 0.00001 0.00009 0.00002 0.00011 1.93527 A29 1.87857 -0.00000 -0.00009 0.00002 -0.00007 1.87850 A30 1.91357 -0.00001 -0.00009 -0.00001 -0.00010 1.91347 A31 1.89277 0.00000 0.00003 -0.00002 0.00001 1.89277 A32 1.88163 -0.00000 0.00003 -0.00003 0.00000 1.88164 A33 1.93512 -0.00001 -0.00008 -0.00001 -0.00009 1.93504 A34 1.91909 0.00000 0.00005 -0.00001 0.00004 1.91913 A35 1.93302 0.00000 0.00004 0.00002 0.00006 1.93308 A36 1.89267 0.00000 -0.00000 -0.00000 -0.00000 1.89267 A37 1.89588 -0.00000 -0.00003 -0.00001 -0.00003 1.89585 A38 1.88685 -0.00000 0.00002 0.00001 0.00003 1.88688 A39 1.97933 0.00000 -0.00001 0.00002 0.00001 1.97934 A40 2.13511 0.00002 0.00003 0.00007 0.00010 2.13521 A41 2.16850 -0.00002 -0.00002 -0.00009 -0.00011 2.16839 A42 1.93125 -0.00001 0.00000 -0.00001 -0.00001 1.93124 A43 2.10073 -0.00000 -0.00005 -0.00001 -0.00006 2.10067 A44 2.25105 0.00001 0.00005 0.00002 0.00007 2.25111 A45 1.98734 0.00000 -0.00003 0.00001 -0.00002 1.98732 A46 2.08984 -0.00000 -0.00002 -0.00001 -0.00003 2.08981 A47 2.20590 -0.00000 0.00005 -0.00001 0.00005 2.20595 A48 2.11565 -0.00000 0.00001 -0.00001 0.00000 2.11565 A49 2.09807 -0.00000 0.00002 -0.00000 0.00002 2.09809 A50 2.06947 0.00000 -0.00003 0.00001 -0.00002 2.06944 A51 2.11150 -0.00000 0.00002 -0.00001 0.00001 2.11151 A52 2.09967 0.00000 0.00002 0.00001 0.00003 2.09970 A53 2.07193 -0.00000 -0.00004 -0.00000 -0.00004 2.07189 A54 2.09256 -0.00000 0.00003 -0.00000 0.00002 2.09258 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0.00006 -0.00001 0.00005 -0.00856 D80 3.11888 -0.00000 0.00010 0.00000 0.00011 3.11899 D81 -3.13148 0.00000 -0.00005 0.00001 -0.00004 -3.13152 D82 0.00307 0.00000 -0.00003 0.00001 -0.00002 0.00305 D83 0.00696 0.00000 -0.00005 0.00000 -0.00005 0.00691 D84 3.14150 0.00000 -0.00002 0.00000 -0.00002 3.14148 D85 0.00460 0.00000 -0.00003 0.00001 -0.00003 0.00457 D86 3.13855 0.00000 0.00001 0.00001 0.00002 3.13857 D87 -3.12311 -0.00000 -0.00008 -0.00001 -0.00009 -3.12320 D88 0.01084 0.00000 -0.00004 0.00000 -0.00004 0.01080 D89 3.14074 0.00000 0.00003 0.00001 0.00004 3.14078 D90 0.00120 0.00000 0.00000 0.00000 0.00000 0.00121 D91 0.00676 0.00000 -0.00001 0.00000 -0.00001 0.00676 D92 -3.13277 -0.00000 -0.00004 -0.00001 -0.00004 -3.13282 D93 3.14083 -0.00000 -0.00002 -0.00002 -0.00004 3.14079 D94 0.00124 -0.00000 -0.00003 -0.00001 -0.00005 0.00119 D95 -0.00283 -0.00000 0.00001 -0.00001 -0.00000 -0.00283 D96 3.14077 -0.00000 -0.00001 -0.00000 -0.00001 3.14076 D97 -0.00133 0.00000 0.00002 0.00001 0.00002 -0.00130 D98 -3.13586 0.00000 -0.00001 0.00001 -0.00000 -3.13587 D99 3.13826 0.00000 0.00003 0.00000 0.00003 3.13829 D100 0.00372 0.00000 0.00000 0.00000 0.00001 0.00373 D101 -3.13283 -0.00000 -0.00000 -0.00003 -0.00003 -3.13287 D102 0.00950 -0.00000 -0.00006 -0.00003 -0.00009 0.00941 D103 -0.00117 0.00000 0.00002 -0.00003 -0.00000 -0.00117 D104 3.14116 -0.00000 -0.00004 -0.00002 -0.00006 3.14111 D105 -0.00746 0.00000 -0.00002 0.00003 0.00001 -0.00744 D106 3.13371 0.00000 -0.00001 0.00002 0.00000 3.13372 D107 -3.13882 -0.00000 -0.00004 0.00003 -0.00002 -3.13883 D108 0.00235 -0.00000 -0.00004 0.00001 -0.00003 0.00233 D109 3.14125 0.00000 -0.00001 0.00003 0.00002 3.14128 D110 -0.00045 0.00000 0.00002 0.00001 0.00004 -0.00042 D111 -0.00108 0.00000 0.00005 0.00002 0.00008 -0.00100 D112 3.14040 0.00000 0.00008 0.00001 0.00009 3.14049 D113 -3.14072 -0.00000 -0.00002 -0.00000 -0.00002 -3.14074 D114 0.00040 -0.00000 0.00001 -0.00002 -0.00001 0.00039 D115 0.00099 -0.00000 -0.00005 0.00001 -0.00004 0.00095 D116 -3.14108 -0.00000 -0.00001 -0.00001 -0.00002 -3.14110 D117 0.00014 -0.00000 0.00003 -0.00003 0.00001 0.00015 D118 -3.14090 0.00000 0.00005 -0.00002 0.00004 -3.14086 D119 -3.14098 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D120 0.00117 0.00000 0.00001 0.00001 0.00002 0.00119 D121 3.13931 0.00000 0.00001 0.00000 0.00001 3.13933 D122 -0.00186 0.00000 0.00001 0.00001 0.00002 -0.00184 D123 -0.00282 0.00000 -0.00000 -0.00001 -0.00001 -0.00284 D124 3.13918 0.00000 -0.00001 0.00000 -0.00000 3.13918 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005617 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-3.712853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937873 8.063448 6.753348 2 9 0 -2.000185 10.803386 2.730298 3 9 0 2.415503 9.291221 -0.065065 4 8 0 1.112593 8.453391 4.480547 5 7 0 1.109194 11.289415 5.063142 6 7 0 2.108414 11.104236 5.967420 7 7 0 2.640733 12.772903 4.538517 8 7 0 -0.480493 7.373132 6.517250 9 7 0 3.725817 4.046610 11.964901 10 6 0 2.999448 12.012510 5.610036 11 6 0 1.449211 12.290433 4.224443 12 6 0 -0.097921 10.476810 5.097966 13 6 0 -0.039536 9.217982 4.174515 14 6 0 -1.340991 8.359010 4.400403 15 6 0 -1.396192 7.126387 3.474935 16 6 0 -1.451556 7.917551 5.840939 17 6 0 -2.154324 7.336825 8.107576 18 6 0 -0.849425 7.039967 7.809275 19 6 0 2.956678 4.554183 11.266074 20 6 0 0.131279 6.408428 8.709584 21 6 0 -0.109220 6.303607 10.089683 22 6 0 0.810378 5.696314 10.929928 23 6 0 2.005088 5.180302 10.403465 24 6 0 2.260476 5.284616 9.028553 25 6 0 1.331884 5.892902 8.196266 26 6 0 0.083018 9.641044 2.706265 27 6 0 1.204493 9.272169 1.956151 28 6 0 1.311482 9.667523 0.633803 29 6 0 0.346887 10.426612 -0.006222 30 6 0 -0.775394 10.802553 0.726987 31 6 0 -0.881269 10.407950 2.049792 32 1 0 3.931676 12.134190 6.140509 33 1 0 0.811914 12.632935 3.424433 34 1 0 0.942196 7.992762 5.323279 35 1 0 -2.199251 8.995218 4.179569 36 1 0 -2.698050 7.160343 9.021546 37 1 0 -1.016378 6.710299 10.518611 38 1 0 0.613219 5.624995 11.992116 39 1 0 3.181212 4.888485 8.618931 40 1 0 1.531776 5.965791 7.135839 41 1 0 1.983350 8.678799 2.412554 42 1 0 0.468224 10.714842 -1.042200 43 1 0 -1.564838 11.395540 0.283185 44 1 0 -0.945504 11.106178 4.829549 45 1 0 -0.220368 10.159258 6.131866 46 1 0 -0.533293 6.479226 3.637782 47 1 0 -2.302199 6.550759 3.674558 48 1 0 -1.411243 7.429968 2.427057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956960 0.000000 3 F 8.755388 5.440496 0.000000 4 O 4.660896 4.274954 4.802304 0.000000 5 N 5.444485 3.917477 5.656654 2.895248 0.000000 6 N 5.943827 5.239279 6.306521 3.198348 1.360312 7 N 7.629239 5.356004 5.776315 4.582222 2.195810 8 N 2.563395 5.330771 7.442630 2.802328 4.469766 9 N 9.364829 12.795272 13.188743 9.069962 10.341141 10 C 7.221774 5.895015 6.320853 4.183694 2.096430 11 C 6.596156 4.042537 5.322487 3.860284 1.349469 12 C 4.077981 3.054686 5.863430 2.437371 1.455564 13 C 4.047677 2.905755 4.899655 1.416212 2.529837 14 C 2.858975 3.032946 5.909371 2.456706 3.876842 15 C 3.742039 3.799949 5.634458 3.011012 5.111766 16 C 1.750118 4.278448 7.191801 2.951721 4.304867 17 C 1.725069 6.399681 9.565304 5.007475 5.961719 18 C 2.554233 6.425230 8.816640 4.114330 5.425426 19 C 8.211295 11.682573 12.293377 8.040389 9.340927 20 C 3.998204 7.720793 9.514339 4.798917 6.170648 21 C 4.714811 8.830872 10.882048 6.129993 7.183936 22 C 6.090691 10.060585 11.678598 7.020493 8.111180 23 C 6.787396 10.321762 11.254254 6.825732 8.163513 24 C 6.318329 9.395640 9.938350 5.660665 7.287492 25 C 5.002410 8.067983 8.998467 4.517827 6.244070 26 C 5.290886 2.385655 3.639111 2.370363 3.053692 27 C 6.452387 3.635091 2.356316 2.655450 3.705638 28 C 7.620952 4.080762 1.359736 4.038702 4.721281 29 C 7.878197 3.624810 2.360454 4.960948 5.198460 30 C 6.963910 2.348056 3.618466 4.813759 4.752994 31 C 5.643559 1.368003 4.072887 3.701940 3.717419 32 H 8.008571 6.970477 6.992168 4.924529 3.137000 33 H 6.784010 3.425926 5.090692 4.321385 2.139810 34 H 4.135822 4.825014 5.735058 0.975404 3.311115 35 H 2.835154 2.325829 6.276981 3.369344 4.121875 36 H 2.453127 7.303326 10.642160 6.067425 6.871194 37 H 4.438508 8.853194 11.421609 6.635443 7.432933 38 H 6.782403 10.928261 12.730478 8.041945 8.963388 39 H 7.141707 9.823895 9.766380 5.840716 7.609783 40 H 4.952194 7.435446 7.980757 3.662573 5.728492 41 H 6.590871 4.525857 2.588516 2.255132 3.821660 42 H 8.910778 4.509171 2.602572 6.002508 6.165726 43 H 7.406151 2.555100 4.515811 5.782968 5.478111 44 H 4.114456 2.368731 6.208678 3.375625 2.076036 45 H 3.487620 3.892726 6.789938 2.722796 2.046256 46 H 4.242466 4.655497 5.505796 2.704907 5.278952 47 H 3.488733 4.366655 6.614501 3.991295 6.001719 48 H 4.631274 3.437842 4.931421 3.410860 5.310074 6 7 8 9 10 6 N 0.000000 7 N 2.260437 0.000000 8 N 4.574483 6.543315 0.000000 9 N 9.401907 11.509855 7.644324 0.000000 10 C 1.321600 1.361994 5.869996 10.216040 0.000000 11 C 2.208977 1.323309 5.758522 11.535088 2.097700 12 C 2.453065 3.617355 3.434174 10.154961 3.494894 13 C 3.374337 4.466969 3.014353 10.080232 4.370987 14 C 4.678696 5.946062 2.488665 10.074272 5.800921 15 C 5.858158 7.022187 3.186702 10.382654 6.910463 16 C 4.779576 6.482097 1.302595 8.904622 6.052557 17 C 6.078206 8.079709 2.309148 7.764054 7.393314 18 C 5.353459 7.466299 1.384355 6.867478 6.661580 19 C 8.467496 10.625780 6.504763 1.156531 9.360515 20 C 5.786116 8.012597 2.472093 5.394069 7.017074 21 C 6.704998 8.957091 3.747533 4.828870 7.894468 22 C 7.453657 9.709709 4.893852 3.506063 8.543278 23 C 7.401498 9.615054 5.107767 2.585391 8.405045 24 C 6.577358 8.739534 4.263970 3.507424 7.582671 25 C 5.720905 7.901052 2.880084 4.831388 6.849741 26 C 4.108320 4.439324 4.470412 11.414465 4.749874 27 C 4.501535 4.581107 5.220071 11.568864 4.907362 28 C 5.580924 5.163050 6.564325 12.877012 5.754224 29 C 6.264706 5.605485 7.250103 13.979605 6.410422 30 C 5.989115 5.484521 6.736100 13.863419 6.289483 31 C 4.977030 4.918461 5.415619 12.649161 5.505444 32 H 2.101202 2.154267 6.502065 9.968694 1.079471 33 H 3.237995 2.146009 6.237096 12.456138 3.153901 34 H 3.384709 5.133287 1.957946 8.211686 4.524698 35 H 5.118627 6.150219 3.324162 10.963875 6.178734 36 H 6.927054 8.949915 3.351766 7.721706 8.224561 37 H 7.055802 9.267748 4.091137 5.628091 8.266462 38 H 8.279774 10.524236 5.850329 3.490030 9.339453 39 H 6.842293 8.894152 4.898838 3.492973 7.735517 40 H 5.301069 7.369711 2.532289 5.640648 6.406633 41 H 4.305283 4.659782 4.962239 10.758285 4.729691 42 H 7.209481 6.332442 8.319398 14.975376 7.234866 43 H 6.774080 6.139365 7.497943 14.780402 7.041924 44 H 3.259013 3.965321 4.123131 11.071223 4.122286 45 H 2.518581 4.189965 2.824656 9.325295 3.751541 46 H 5.813480 7.106064 3.015493 9.664293 6.854727 47 H 6.741282 7.993378 3.475027 10.551660 7.853933 48 H 6.198581 7.030202 4.195141 11.349315 7.112330 11 12 13 14 15 11 C 0.000000 12 C 2.538876 0.000000 13 C 3.414501 1.562312 0.000000 14 C 4.824135 2.552821 1.575641 0.000000 15 C 5.943521 3.942723 2.589342 1.542367 0.000000 16 C 5.490866 2.989004 2.542025 1.510713 2.495391 17 C 7.252753 4.811035 4.845622 3.930586 4.698980 18 C 6.760336 4.441604 4.314064 3.688078 4.369545 19 C 10.569135 9.080399 9.001030 8.948973 9.287925 20 C 7.513416 5.445003 5.337567 4.953927 5.500016 21 C 8.524778 6.506381 6.594517 6.173318 6.788825 22 C 9.426242 7.595389 7.665514 7.372451 7.905123 23 C 9.436275 7.786140 7.699557 7.572132 7.959930 24 C 8.533411 6.926069 6.657560 6.621346 6.899710 25 C 7.531106 5.714545 5.395501 5.256855 5.590604 26 C 3.345237 2.539976 1.532893 2.557639 3.017021 27 C 3.783510 3.608108 2.543950 3.645232 3.697924 28 C 4.448744 4.750801 3.816278 4.789060 4.675564 29 C 4.752628 5.123779 4.369058 5.151918 5.103750 30 C 4.403959 4.435148 3.864945 4.448010 4.631501 31 C 3.701889 3.147974 2.576623 3.151964 3.614531 32 H 3.139802 4.480118 5.304708 6.714237 7.782644 33 H 1.078642 2.877044 3.598540 4.884050 5.932988 34 H 4.464805 2.702426 1.945410 2.489735 3.104035 35 H 4.916475 2.730230 2.171179 1.090935 2.152659 36 H 8.156580 5.757960 5.898753 4.963202 5.697445 37 H 8.765476 6.664350 6.891317 6.344768 7.066169 38 H 10.269552 8.460209 8.628473 8.302282 8.878867 39 H 8.780672 7.374231 6.990750 7.091603 7.240271 40 H 6.963056 5.211347 4.670675 4.632807 4.829306 41 H 4.075801 3.843953 2.736291 3.886521 3.867807 42 H 5.584116 6.170804 5.450919 6.200414 6.062802 43 H 5.041709 5.116446 4.712828 5.120753 5.333046 44 H 2.739210 1.089288 2.194341 2.808471 4.228100 45 H 3.311747 1.088477 2.179432 2.737636 4.200017 46 H 6.168032 4.278126 2.834195 2.183473 1.090839 47 H 6.878903 4.722162 3.533225 2.172681 1.091809 48 H 5.919199 4.259321 2.851698 2.182235 1.091072 16 17 18 19 20 16 C 0.000000 17 C 2.443107 0.000000 18 C 2.237647 1.371084 0.000000 19 C 7.757375 6.621295 5.710955 0.000000 20 C 3.607207 2.539353 1.473491 4.237541 0.000000 21 C 4.739041 3.029643 2.508065 3.720768 1.404813 22 C 5.995669 4.409807 3.781378 2.454397 2.428623 23 C 6.344885 5.217510 4.282105 1.428861 2.808681 24 C 5.556295 4.954817 3.773510 2.454533 2.428616 25 C 4.170649 3.774444 2.494720 3.722344 1.403822 26 C 3.892497 6.284051 5.803083 10.363610 6.818503 27 C 4.897056 7.270986 6.592447 10.583204 7.413613 28 C 6.149069 8.561615 7.941094 11.912099 8.788220 29 C 6.612040 9.035296 8.601309 12.975404 9.599873 30 C 5.910409 8.269572 8.020059 12.807922 9.157087 31 C 4.571664 6.910082 6.672029 11.573085 7.834173 32 H 6.844631 7.995215 7.182953 9.202095 7.336724 33 H 5.761739 7.666758 7.298505 11.461133 8.193935 34 H 2.450240 4.215566 3.209034 7.155332 3.825540 35 H 2.116735 4.263981 4.338180 9.824712 5.713483 36 H 3.499053 1.078019 2.213935 6.618605 2.944112 37 H 4.850510 2.738712 2.734420 4.581781 2.163520 38 H 6.881577 5.067476 4.651627 2.676860 3.408967 39 H 6.193143 5.892690 4.640091 2.677600 3.408891 40 H 3.792942 4.051091 2.697682 4.591495 2.152671 41 H 4.912423 7.166206 6.311496 9.815531 6.945310 42 H 7.673851 10.099859 9.674167 13.987127 10.665647 43 H 6.557276 8.834125 8.724956 13.706645 9.937419 44 H 3.383244 5.139527 5.042031 9.979205 6.187325 45 H 2.574046 3.950917 3.597136 8.238360 4.564757 46 H 2.786734 4.831385 4.220868 8.606773 5.115647 47 H 2.699059 4.504600 4.409736 9.448452 5.594065 48 H 3.448761 5.729673 5.425497 10.270205 6.549280 21 22 23 24 25 21 C 0.000000 22 C 1.385812 0.000000 23 C 2.414657 1.403839 0.000000 24 C 2.789229 2.426418 1.402316 0.000000 25 C 2.414640 2.789896 2.415104 1.387442 0.000000 26 C 8.104956 9.149786 9.101619 7.980671 6.763753 27 C 8.757428 9.668026 9.420268 8.187462 7.097514 28 C 10.136468 11.046800 10.773233 9.517472 8.452161 29 C 10.914876 11.924341 11.774336 10.570199 9.423670 30 C 10.408861 11.519043 11.531480 10.420179 9.183432 31 C 9.059887 10.194018 10.268555 9.209898 7.941213 32 H 8.119145 8.609720 8.380996 7.619080 7.066734 33 H 9.237664 10.220037 10.279703 9.354265 8.274587 34 H 5.165010 6.060161 5.903216 4.775036 3.579849 35 H 6.822203 8.093700 8.424188 7.561110 6.182810 36 H 2.928644 4.253747 5.286754 5.301451 4.304400 37 H 1.082734 2.129409 3.388717 3.871772 3.402316 38 H 2.145154 1.082683 2.158440 3.407642 3.872561 39 H 3.872031 3.407953 2.157079 1.082804 2.146511 40 H 3.395907 3.871452 3.393877 2.139478 1.081562 41 H 8.304137 9.100370 8.723223 7.441015 6.452670 42 H 11.987963 12.985936 12.806105 11.581001 10.456877 43 H 11.145134 12.307557 12.401356 11.333925 10.064138 44 H 7.171686 8.340526 8.653933 7.861331 6.610562 45 H 5.526546 6.633377 6.927425 6.189306 4.987286 46 H 6.468208 7.456125 7.342007 6.188105 4.960085 47 H 6.784105 7.940945 8.106113 7.147474 5.838252 48 H 7.853649 8.957676 8.964118 7.852630 6.570472 26 27 28 29 30 26 C 0.000000 27 C 1.398729 0.000000 28 C 2.409340 1.384325 0.000000 29 C 2.836252 2.432927 1.384302 0.000000 30 C 2.450207 2.787987 2.377400 1.392280 0.000000 31 C 1.396049 2.376798 2.713192 2.394976 1.384461 32 H 5.729047 5.756522 6.578273 7.317707 7.296300 33 H 3.162034 3.688457 4.102542 4.105302 3.625749 34 H 3.209951 3.611542 4.993234 5.889109 5.654286 35 H 2.792216 4.075016 5.034848 5.104170 4.148994 36 H 7.332871 8.343228 9.628942 10.071780 9.260778 37 H 8.416097 9.209297 10.577028 11.244624 10.615108 38 H 10.130983 10.694488 12.076460 12.926198 12.475516 39 H 8.194220 8.216857 9.491963 10.634731 10.626086 40 H 5.935277 6.153732 7.485173 8.503642 8.354082 41 H 2.150219 1.080283 2.143114 3.403430 3.868092 42 H 3.918215 3.407859 2.148708 1.082150 2.164325 43 H 3.415406 3.869975 3.373750 2.162700 1.082504 44 H 2.777194 4.030196 4.976745 5.051412 4.117297 45 H 3.477835 4.500416 5.728618 6.170039 5.471252 46 H 3.353306 3.694362 4.753138 5.443835 5.217518 47 H 4.022029 4.759820 5.658542 5.965571 5.394169 48 H 2.683213 3.233810 3.954193 4.241668 3.829997 31 32 33 34 35 31 C 0.000000 32 H 6.548153 0.000000 33 H 3.115616 4.166381 0.000000 34 H 4.458013 5.172648 5.015356 0.000000 35 H 2.875559 7.161473 4.782293 3.490227 0.000000 36 H 7.902722 8.774554 8.578857 5.255615 5.201953 37 H 9.241849 8.548076 9.420595 5.698437 6.841308 38 H 11.133732 9.360720 11.070496 7.084344 8.961267 39 H 9.493252 7.694545 9.621480 5.050846 8.094602 40 H 7.171014 6.693231 7.664433 2.782371 5.642475 41 H 3.365650 5.443653 4.246334 3.166539 4.551550 42 H 3.387584 8.099467 4.873194 6.939286 6.110597 43 H 2.136235 8.066320 4.128866 6.577740 4.620155 44 H 2.866827 5.153863 2.719164 3.674308 2.539785 45 H 4.142701 4.597815 3.809839 2.588256 3.013707 46 H 4.251785 7.627465 6.302637 2.703472 3.065806 47 H 4.420049 8.724496 6.837626 3.914557 2.498202 48 H 3.048210 8.029086 5.745263 3.774058 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.296032 0.000000 38 H 4.705963 2.450447 0.000000 39 H 6.315786 4.954548 4.302954 0.000000 40 H 4.782706 4.300061 4.954121 2.465925 0.000000 41 H 8.240145 8.864621 10.147462 7.370242 5.465688 42 H 11.132778 12.324477 13.993605 11.603628 9.516562 43 H 9.776503 11.270147 13.234130 11.591005 9.275239 44 H 6.017797 7.189868 9.152888 8.369522 6.154630 45 H 4.845890 5.636708 7.456336 6.748132 4.654367 46 H 5.842518 6.901635 8.475796 6.414036 4.094452 47 H 5.396163 6.965619 8.862194 7.568208 5.198271 48 H 6.724274 8.133086 9.942170 8.117209 5.742630 41 42 43 44 45 41 H 0.000000 42 H 4.286771 0.000000 43 H 4.950205 2.520583 0.000000 44 H 4.506907 6.052206 4.597469 0.000000 45 H 4.569618 7.228420 6.127239 1.765931 0.000000 46 H 3.559887 6.391064 6.040492 4.795718 4.456569 47 H 4.948448 6.874782 5.959615 4.891469 4.836698 48 H 3.617049 5.134056 4.510603 4.416266 4.753191 46 47 48 46 H 0.000000 47 H 1.770734 0.000000 48 H 1.772162 1.767221 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): 0.2259576 0.0706267 0.0648470 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 3100.9831025939 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= -0.001782 -0.000000 0.000182 Rot= 1.000000 0.000005 -0.000024 0.000039 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2283 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2856 1753. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166280 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000005320 0.000001660 -0.000002714 2 9 -0.000003798 0.000003106 -0.000000911 3 9 -0.000009728 0.000003771 0.000006763 4 8 -0.000004442 0.000002415 0.000010375 5 7 0.000014926 -0.000007027 -0.000001957 6 7 -0.000025241 0.000013905 0.000030178 7 7 -0.000020605 0.000028149 0.000025345 8 7 0.000019708 -0.000004872 0.000001777 9 7 0.000008632 -0.000008308 0.000006945 10 6 0.000015347 -0.000028340 -0.000040428 11 6 0.000020680 -0.000002024 -0.000020564 12 6 0.000001935 0.000014790 0.000007451 13 6 0.000004095 -0.000005699 0.000006600 14 6 -0.000009681 -0.000000169 -0.000003858 15 6 0.000005469 -0.000001441 -0.000003309 16 6 -0.000023768 0.000008154 0.000001258 17 6 0.000003744 -0.000001768 0.000007573 18 6 -0.000005973 0.000003402 -0.000011430 19 6 -0.000013556 0.000009251 -0.000016131 20 6 -0.000003394 -0.000000290 0.000001246 21 6 -0.000002321 0.000000709 0.000008764 22 6 -0.000006343 0.000000186 0.000009278 23 6 0.000005209 -0.000004604 -0.000001150 24 6 0.000007811 -0.000004579 -0.000005161 25 6 0.000008617 -0.000004241 -0.000004734 26 6 0.000006998 -0.000000304 -0.000004271 27 6 -0.000010955 0.000003693 0.000007267 28 6 0.000020031 -0.000003811 -0.000016188 29 6 -0.000011903 0.000002411 0.000009981 30 6 -0.000001325 0.000002138 -0.000001228 31 6 0.000002775 -0.000001211 -0.000003661 32 1 -0.000002785 -0.000002594 0.000001689 33 1 0.000001760 -0.000002466 0.000003862 34 1 -0.000000259 0.000000645 -0.000012165 35 1 -0.000000346 -0.000009667 0.000002584 36 1 -0.000000799 0.000000105 -0.000001039 37 1 0.000002077 -0.000002677 -0.000000399 38 1 -0.000001527 -0.000000691 -0.000001381 39 1 -0.000000327 -0.000000699 -0.000003354 40 1 -0.000000431 -0.000000851 0.000000557 41 1 0.000001040 -0.000001349 0.000000831 42 1 0.000000995 0.000001646 -0.000001360 43 1 0.000001260 0.000001314 0.000000978 44 1 0.000002361 -0.000005113 0.000010476 45 1 0.000000817 -0.000002487 -0.000004887 46 1 -0.000002261 -0.000000749 -0.000000911 47 1 0.000001066 0.000004755 0.000000718 48 1 -0.000000907 0.000001826 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040428 RMS 0.000009334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024334 RMS 0.000004591 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= -1.96D-08 DEPred=-3.71D-08 R= 5.27D-01 Trust test= 5.27D-01 RLast= 3.64D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00220 0.00244 0.00353 0.00580 Eigenvalues --- 0.00763 0.00864 0.01238 0.01514 0.01586 Eigenvalues --- 0.01761 0.01830 0.01913 0.02039 0.02054 Eigenvalues --- 0.02114 0.02120 0.02143 0.02156 0.02158 Eigenvalues --- 0.02162 0.02188 0.02194 0.02203 0.02223 Eigenvalues --- 0.02229 0.02237 0.02261 0.02276 0.02284 Eigenvalues --- 0.02325 0.02451 0.02477 0.02793 0.03720 Eigenvalues --- 0.04323 0.04426 0.04935 0.05047 0.05447 Eigenvalues --- 0.05507 0.05594 0.05918 0.06025 0.06196 Eigenvalues --- 0.06976 0.08261 0.08726 0.09771 0.12843 Eigenvalues --- 0.15447 0.15725 0.15938 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16137 0.16199 0.16898 0.17660 Eigenvalues --- 0.18288 0.19344 0.20571 0.22038 0.22340 Eigenvalues --- 0.22371 0.22987 0.23059 0.23514 0.23666 Eigenvalues --- 0.24370 0.24443 0.24763 0.24902 0.24969 Eigenvalues --- 0.25012 0.25114 0.25330 0.25753 0.25936 Eigenvalues --- 0.27052 0.27603 0.28270 0.28622 0.29254 Eigenvalues --- 0.30382 0.32125 0.33980 0.34587 0.34721 Eigenvalues --- 0.34767 0.34853 0.35027 0.35227 0.35552 Eigenvalues --- 0.35639 0.35651 0.35688 0.35690 0.35742 Eigenvalues --- 0.35813 0.35994 0.36143 0.36251 0.36765 Eigenvalues --- 0.37617 0.38039 0.41337 0.41587 0.42171 Eigenvalues --- 0.42433 0.42859 0.44158 0.45196 0.45910 Eigenvalues --- 0.46308 0.46388 0.46711 0.46962 0.47314 Eigenvalues --- 0.47777 0.48265 0.49220 0.49657 0.50908 Eigenvalues --- 0.51397 0.52493 0.53403 0.54266 0.59803 Eigenvalues --- 0.63719 0.66831 1.31795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.92893904D-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: 1.08764 0.31830 -0.62077 0.21482 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026747 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30724 -0.00001 -0.00005 0.00001 -0.00004 3.30720 R2 3.25991 0.00000 0.00001 0.00000 0.00001 3.25992 R3 2.58515 0.00000 0.00000 0.00000 0.00000 2.58516 R4 2.56953 -0.00001 0.00003 -0.00003 0.00000 2.56953 R5 2.67625 -0.00001 0.00000 -0.00000 0.00000 2.67625 R6 1.84325 -0.00001 -0.00000 -0.00001 -0.00001 1.84323 R7 2.57062 -0.00001 -0.00000 -0.00000 -0.00000 2.57061 R8 2.55013 0.00001 -0.00001 0.00002 0.00000 2.55013 R9 2.75062 0.00000 -0.00002 0.00001 -0.00001 2.75061 R10 2.49746 0.00000 0.00002 -0.00000 0.00002 2.49748 R11 2.57380 -0.00000 -0.00003 0.00001 -0.00002 2.57377 R12 2.50069 -0.00001 0.00002 -0.00001 0.00001 2.50070 R13 2.46155 0.00001 0.00001 0.00000 0.00002 2.46156 R14 2.61605 -0.00000 0.00000 -0.00000 -0.00000 2.61605 R15 2.18553 0.00001 -0.00001 0.00001 -0.00000 2.18552 R16 2.03990 -0.00000 0.00000 -0.00000 0.00000 2.03990 R17 2.03834 -0.00000 0.00000 -0.00001 -0.00000 2.03833 R18 2.95234 0.00001 0.00001 0.00001 0.00002 2.95236 R19 2.05846 -0.00001 0.00000 -0.00001 -0.00000 2.05845 R20 2.05692 -0.00000 0.00001 -0.00001 -0.00000 2.05692 R21 2.97753 0.00001 -0.00008 0.00005 -0.00003 2.97750 R22 2.89675 0.00001 0.00002 0.00000 0.00003 2.89677 R23 2.91465 0.00000 0.00001 0.00000 0.00001 2.91466 R24 2.85483 -0.00000 0.00001 -0.00001 0.00000 2.85484 R25 2.06157 -0.00001 0.00001 -0.00001 -0.00000 2.06157 R26 2.06139 -0.00000 0.00001 -0.00000 0.00000 2.06139 R27 2.06322 -0.00000 -0.00000 -0.00000 -0.00001 2.06321 R28 2.06183 -0.00000 0.00000 -0.00000 0.00000 2.06183 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59097 R30 2.03716 -0.00000 0.00000 -0.00000 -0.00000 2.03716 R31 2.78450 0.00000 -0.00001 0.00001 0.00000 2.78450 R32 2.70016 -0.00001 0.00001 -0.00001 -0.00000 2.70015 R33 2.65471 0.00001 -0.00000 0.00001 0.00001 2.65472 R34 2.65284 0.00001 -0.00001 0.00001 0.00001 2.65284 R35 2.61881 -0.00000 -0.00001 -0.00000 -0.00001 2.61880 R36 2.04607 -0.00000 0.00000 -0.00000 0.00000 2.04607 R37 2.65287 0.00001 0.00000 0.00001 0.00001 2.65288 R38 2.04597 -0.00000 0.00000 -0.00000 0.00000 2.04598 R39 2.64999 0.00000 -0.00001 0.00001 0.00000 2.64999 R40 2.62188 -0.00000 -0.00000 -0.00000 -0.00000 2.62188 R41 2.04620 0.00000 0.00000 0.00000 0.00000 2.04621 R42 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04385 R43 2.64322 -0.00001 -0.00001 -0.00000 -0.00001 2.64321 R44 2.63815 0.00000 0.00002 -0.00001 0.00002 2.63817 R45 2.61600 0.00001 0.00000 0.00001 0.00001 2.61601 R46 2.04144 0.00000 -0.00001 0.00000 -0.00000 2.04144 R47 2.61595 0.00000 -0.00002 0.00001 -0.00001 2.61594 R48 2.63103 -0.00000 0.00002 -0.00001 0.00001 2.63103 R49 2.04497 0.00000 -0.00000 0.00000 -0.00000 2.04497 R50 2.61625 -0.00000 -0.00001 0.00000 -0.00001 2.61624 R51 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04564 A1 1.55920 0.00000 0.00002 -0.00001 0.00000 1.55921 A2 1.87501 0.00000 -0.00003 0.00004 0.00001 1.87502 A3 1.90609 0.00001 0.00000 -0.00000 -0.00000 1.90609 A4 2.11445 -0.00001 0.00003 -0.00004 -0.00002 2.11444 A5 2.26262 0.00001 -0.00003 0.00005 0.00002 2.26264 A6 1.79458 -0.00001 0.00000 0.00000 0.00001 1.79459 A7 1.79294 -0.00000 0.00001 0.00000 0.00001 1.79295 A8 1.96762 -0.00001 -0.00001 -0.00001 -0.00002 1.96760 A9 2.00299 0.00001 -0.00001 -0.00000 -0.00001 2.00298 A10 2.12566 -0.00001 -0.00001 -0.00000 -0.00002 2.12564 A11 2.15452 -0.00000 0.00002 0.00000 0.00003 2.15454 A12 1.92817 -0.00000 -0.00001 -0.00000 -0.00001 1.92816 A13 2.15032 -0.00000 0.00005 -0.00002 0.00002 2.15035 A14 2.20465 0.00000 -0.00004 0.00002 -0.00002 2.20463 A15 1.98744 -0.00000 -0.00000 -0.00001 -0.00001 1.98743 A16 1.89319 0.00000 -0.00001 0.00006 0.00005 1.89324 A17 1.85343 0.00000 0.00000 -0.00002 -0.00002 1.85342 A18 1.92727 0.00000 0.00002 0.00001 0.00003 1.92729 A19 1.90771 -0.00000 -0.00002 -0.00002 -0.00004 1.90767 A20 1.89135 -0.00000 0.00001 -0.00002 -0.00001 1.89134 A21 1.91525 -0.00000 -0.00003 -0.00001 -0.00004 1.91521 A22 1.92481 -0.00000 -0.00000 0.00001 0.00001 1.92482 A23 1.86601 -0.00000 -0.00002 0.00001 -0.00001 1.86599 A24 1.90038 0.00000 0.00002 0.00001 0.00003 1.90042 A25 1.92491 0.00000 0.00004 -0.00002 0.00002 1.92493 A26 1.93244 -0.00000 -0.00001 -0.00000 -0.00001 1.93243 A27 1.95975 -0.00000 0.00001 -0.00001 0.00000 1.95975 A28 1.93527 -0.00001 0.00004 -0.00004 -0.00000 1.93527 A29 1.87850 0.00001 -0.00003 0.00006 0.00002 1.87853 A30 1.91347 0.00001 -0.00004 0.00003 -0.00002 1.91345 A31 1.89277 -0.00000 0.00000 -0.00001 -0.00001 1.89277 A32 1.88164 -0.00000 0.00002 -0.00002 0.00000 1.88164 A33 1.93504 0.00000 -0.00003 0.00003 -0.00001 1.93503 A34 1.91913 -0.00000 0.00001 -0.00002 -0.00001 1.91913 A35 1.93308 -0.00000 0.00002 -0.00001 0.00001 1.93309 A36 1.89267 0.00000 -0.00000 0.00000 0.00000 1.89267 A37 1.89585 -0.00000 -0.00001 0.00001 -0.00000 1.89584 A38 1.88688 0.00000 0.00002 -0.00001 0.00001 1.88689 A39 1.97934 0.00000 0.00000 0.00001 0.00001 1.97935 A40 2.13521 0.00001 0.00007 -0.00001 0.00006 2.13526 A41 2.16839 -0.00001 -0.00007 0.00000 -0.00007 2.16833 A42 1.93124 -0.00000 -0.00002 0.00001 -0.00001 1.93123 A43 2.10067 -0.00000 -0.00001 0.00000 -0.00001 2.10067 A44 2.25111 0.00000 0.00003 -0.00001 0.00002 2.25114 A45 1.98732 0.00000 0.00001 0.00000 0.00001 1.98733 A46 2.08981 0.00000 -0.00001 0.00001 -0.00000 2.08981 A47 2.20595 -0.00001 0.00000 -0.00001 -0.00001 2.20594 A48 2.11565 -0.00000 -0.00000 0.00000 -0.00000 2.11565 A49 2.09809 -0.00000 0.00000 -0.00001 -0.00000 2.09808 A50 2.06944 0.00000 0.00000 0.00001 0.00001 2.06945 A51 2.11151 -0.00000 -0.00000 -0.00000 -0.00000 2.11151 A52 2.09970 0.00000 0.00000 0.00000 0.00001 2.09971 A53 2.07189 -0.00000 -0.00000 0.00000 -0.00000 2.07189 A54 2.09258 -0.00000 0.00001 -0.00001 -0.00000 2.09258 A55 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A56 2.09287 0.00000 -0.00001 0.00001 0.00000 2.09287 A57 2.09606 -0.00000 0.00001 -0.00001 -0.00000 2.09605 A58 2.09811 -0.00000 0.00001 -0.00001 -0.00000 2.09811 A59 2.08902 0.00001 -0.00001 0.00002 0.00001 2.08902 A60 2.09309 -0.00000 0.00001 -0.00001 -0.00000 2.09309 A61 2.09272 0.00000 -0.00001 0.00001 0.00001 2.09273 A62 2.09737 0.00000 -0.00000 -0.00000 -0.00000 2.09736 A63 2.11070 0.00000 -0.00000 0.00000 -0.00000 2.11070 A64 2.08498 -0.00000 0.00001 -0.00000 0.00001 2.08499 A65 2.08748 -0.00000 -0.00000 0.00000 -0.00000 2.08748 A66 2.10016 -0.00001 -0.00000 -0.00000 -0.00000 2.10016 A67 2.14933 0.00001 -0.00000 0.00000 0.00000 2.14933 A68 2.03365 -0.00000 0.00000 -0.00000 0.00000 2.03365 A69 2.09315 0.00000 -0.00002 0.00001 -0.00001 2.09314 A70 2.09018 -0.00000 -0.00001 -0.00000 -0.00001 2.09017 A71 2.09985 -0.00000 0.00003 -0.00001 0.00002 2.09987 A72 2.06539 0.00000 -0.00001 0.00001 -0.00000 2.06539 A73 2.07132 0.00000 -0.00002 0.00002 -0.00000 2.07132 A74 2.14647 -0.00001 0.00003 -0.00003 0.00000 2.14647 A75 2.05586 0.00000 -0.00001 0.00002 0.00000 2.05586 A76 2.10661 -0.00000 0.00000 -0.00001 -0.00001 2.10660 A77 2.12071 -0.00000 0.00001 -0.00000 0.00001 2.12072 A78 2.08043 -0.00000 -0.00000 -0.00000 -0.00001 2.08042 A79 2.11748 -0.00000 0.00001 -0.00000 0.00001 2.11749 A80 2.08528 0.00000 -0.00001 0.00001 -0.00000 2.08527 A81 2.08270 0.00000 -0.00000 0.00000 -0.00000 2.08270 A82 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 A83 2.15681 0.00000 0.00000 -0.00000 0.00000 2.15682 A84 3.14073 -0.00000 0.00001 -0.00000 0.00001 3.14073 A85 3.14276 0.00000 -0.00003 0.00005 0.00002 3.14278 D1 -0.00103 -0.00000 0.00002 -0.00006 -0.00004 -0.00107 D2 3.11778 0.00000 0.00004 -0.00003 0.00001 3.11779 D3 0.00649 -0.00000 -0.00003 0.00006 0.00003 0.00652 D4 -3.11784 0.00000 0.00001 0.00004 0.00005 -3.11779 D5 1.30274 0.00000 0.00031 -0.00007 0.00024 1.30298 D6 -0.79070 0.00000 0.00030 -0.00009 0.00022 -0.79048 D7 -2.89278 0.00000 0.00033 -0.00010 0.00023 -2.89255 D8 -0.00345 -0.00001 -0.00003 -0.00017 -0.00020 -0.00365 D9 -3.13977 -0.00001 0.00006 -0.00015 -0.00009 -3.13987 D10 0.00322 -0.00000 0.00000 -0.00004 -0.00004 0.00317 D11 -3.12902 0.00000 -0.00003 0.00009 0.00006 -3.12896 D12 3.13895 -0.00001 -0.00010 -0.00006 -0.00016 3.13880 D13 0.00672 0.00000 -0.00013 0.00008 -0.00005 0.00667 D14 -1.63019 -0.00000 -0.00022 -0.00023 -0.00045 -1.63063 D15 2.49962 -0.00001 -0.00024 -0.00027 -0.00051 2.49911 D16 0.46995 -0.00001 -0.00024 -0.00027 -0.00051 0.46944 D17 1.51787 0.00000 -0.00011 -0.00021 -0.00032 1.51755 D18 -0.63551 -0.00000 -0.00013 -0.00025 -0.00038 -0.63589 D19 -2.66518 -0.00000 -0.00013 -0.00025 -0.00039 -2.66557 D20 0.00269 0.00002 0.00005 0.00033 0.00038 0.00307 D21 3.13756 -0.00000 -0.00001 -0.00001 -0.00002 3.13754 D22 -0.00085 -0.00002 -0.00005 -0.00035 -0.00040 -0.00125 D23 -3.13559 -0.00000 0.00001 -0.00001 0.00000 -3.13559 D24 -0.00146 0.00002 0.00003 0.00023 0.00025 -0.00121 D25 3.13042 0.00001 0.00006 0.00008 0.00015 3.13056 D26 -0.00475 0.00000 -0.00001 0.00004 0.00003 -0.00471 D27 -3.12305 -0.00000 -0.00003 0.00001 -0.00002 -3.12307 D28 0.01003 -0.00000 -0.00001 0.00000 -0.00001 0.01002 D29 3.13738 -0.00000 0.00000 -0.00003 -0.00003 3.13735 D30 0.94416 -0.00000 0.00004 -0.00014 -0.00010 0.94407 D31 3.05243 -0.00000 0.00004 -0.00012 -0.00009 3.05234 D32 -1.10708 0.00000 0.00006 -0.00013 -0.00007 -1.10715 D33 3.07890 0.00000 0.00005 -0.00007 -0.00002 3.07888 D34 -1.09602 0.00000 0.00004 -0.00005 -0.00001 -1.09603 D35 1.02765 0.00000 0.00006 -0.00005 0.00001 1.02766 D36 -1.12519 -0.00000 0.00005 -0.00009 -0.00004 -1.12523 D37 0.98307 -0.00000 0.00005 -0.00008 -0.00003 0.98304 D38 3.10675 0.00000 0.00007 -0.00008 -0.00001 3.10673 D39 -1.08644 -0.00000 -0.00002 0.00004 0.00002 -1.08642 D40 1.06077 0.00000 -0.00004 0.00004 -0.00000 1.06076 D41 3.11491 0.00000 -0.00001 0.00002 0.00001 3.11492 D42 3.09436 0.00000 0.00001 0.00003 0.00004 3.09440 D43 -1.04162 0.00000 -0.00002 0.00003 0.00002 -1.04161 D44 1.01252 0.00000 0.00002 0.00001 0.00003 1.01255 D45 0.97527 -0.00000 -0.00005 0.00005 0.00000 0.97527 D46 3.12247 -0.00000 -0.00007 0.00005 -0.00002 3.12245 D47 -1.10657 -0.00000 -0.00004 0.00003 -0.00001 -1.10657 D48 -0.01597 -0.00000 0.00006 -0.00000 0.00006 -0.01591 D49 3.13620 -0.00000 0.00001 0.00001 0.00002 3.13622 D50 2.06546 -0.00000 0.00003 -0.00002 0.00001 2.06547 D51 -1.06556 -0.00000 -0.00001 -0.00001 -0.00002 -1.06558 D52 -2.11317 0.00000 0.00007 -0.00002 0.00006 -2.11311 D53 1.03900 0.00000 0.00003 -0.00000 0.00002 1.03902 D54 1.03197 -0.00000 -0.00001 0.00004 0.00003 1.03200 D55 3.12479 -0.00000 -0.00003 0.00004 0.00002 3.12481 D56 -1.07402 -0.00000 0.00001 0.00002 0.00003 -1.07398 D57 -1.12745 0.00000 -0.00004 0.00008 0.00004 -1.12741 D58 0.96537 0.00000 -0.00005 0.00008 0.00003 0.96540 D59 3.04975 0.00000 -0.00001 0.00006 0.00005 3.04979 D60 3.10544 0.00000 -0.00004 0.00010 0.00005 3.10549 D61 -1.08493 0.00000 -0.00006 0.00010 0.00004 -1.08488 D62 0.99945 0.00000 -0.00002 0.00007 0.00006 0.99951 D63 2.32428 -0.00000 -0.00021 -0.00004 -0.00026 2.32403 D64 -0.84260 0.00000 -0.00019 -0.00001 -0.00020 -0.84281 D65 -1.78520 -0.00000 -0.00021 -0.00006 -0.00027 -1.78547 D66 1.33110 -0.00000 -0.00019 -0.00003 -0.00022 1.33089 D67 0.27205 -0.00000 -0.00021 -0.00007 -0.00029 0.27177 D68 -2.89484 -0.00000 -0.00019 -0.00004 -0.00023 -2.89507 D69 -0.01058 0.00000 0.00003 -0.00005 -0.00002 -0.01060 D70 -3.13681 0.00000 0.00001 -0.00001 -0.00000 -3.13681 D71 3.11185 0.00000 -0.00001 -0.00003 -0.00004 3.11181 D72 -0.01438 -0.00000 -0.00003 0.00001 -0.00002 -0.01440 D73 2.91370 -0.00000 0.00003 -0.00005 -0.00003 2.91367 D74 -0.23114 -0.00000 0.00002 -0.00005 -0.00003 -0.23117 D75 -0.24407 0.00000 0.00004 -0.00009 -0.00005 -0.24412 D76 2.89427 -0.00000 0.00004 -0.00009 -0.00005 2.89422 D77 3.12984 -0.00000 -0.00001 -0.00001 -0.00002 3.12982 D78 -0.02580 0.00000 -0.00002 0.00001 -0.00001 -0.02581 D79 -0.00856 -0.00000 -0.00000 -0.00001 -0.00001 -0.00857 D80 3.11899 0.00000 -0.00001 0.00000 -0.00000 3.11899 D81 -3.13152 0.00000 0.00001 0.00001 0.00001 -3.13151 D82 0.00305 0.00000 0.00001 0.00000 0.00001 0.00306 D83 0.00691 0.00000 -0.00000 0.00001 0.00000 0.00691 D84 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D85 0.00457 0.00000 0.00000 0.00000 0.00001 0.00458 D86 3.13857 0.00000 0.00000 0.00000 0.00001 3.13858 D87 -3.12320 -0.00000 0.00001 -0.00001 0.00000 -3.12320 D88 0.01080 -0.00000 0.00001 -0.00001 0.00000 0.01081 D89 3.14078 -0.00000 0.00001 -0.00000 0.00001 3.14079 D90 0.00121 -0.00000 0.00000 -0.00000 0.00000 0.00121 D91 0.00676 -0.00000 0.00001 -0.00000 0.00001 0.00676 D92 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D93 3.14079 0.00000 -0.00002 0.00000 -0.00001 3.14078 D94 0.00119 0.00000 -0.00002 0.00001 -0.00001 0.00118 D95 -0.00283 0.00000 -0.00001 0.00000 -0.00001 -0.00283 D96 3.14076 0.00000 -0.00001 0.00000 -0.00000 3.14076 D97 -0.00130 -0.00000 0.00001 -0.00001 0.00000 -0.00130 D98 -3.13587 0.00000 0.00000 0.00000 0.00001 -3.13586 D99 3.13829 -0.00000 0.00001 -0.00001 0.00000 3.13829 D100 0.00373 0.00000 0.00000 -0.00000 0.00000 0.00373 D101 -3.13287 -0.00000 -0.00002 -0.00000 -0.00003 -3.13289 D102 0.00941 -0.00000 -0.00005 0.00001 -0.00004 0.00937 D103 -0.00117 0.00000 0.00002 -0.00002 0.00001 -0.00116 D104 3.14111 0.00000 -0.00001 0.00000 -0.00001 3.14110 D105 -0.00744 0.00000 0.00003 -0.00001 0.00002 -0.00742 D106 3.13372 0.00000 0.00001 0.00001 0.00002 3.13374 D107 -3.13883 -0.00000 -0.00002 0.00001 -0.00001 -3.13885 D108 0.00233 -0.00000 -0.00003 0.00002 -0.00002 0.00231 D109 3.14128 -0.00000 -0.00001 0.00001 0.00001 3.14128 D110 -0.00042 -0.00000 0.00001 -0.00001 0.00000 -0.00041 D111 -0.00100 -0.00000 0.00003 -0.00001 0.00002 -0.00098 D112 3.14049 -0.00000 0.00004 -0.00002 0.00002 3.14051 D113 -3.14074 0.00000 -0.00002 0.00001 -0.00001 -3.14075 D114 0.00039 -0.00000 0.00000 -0.00002 -0.00001 0.00038 D115 0.00095 0.00000 -0.00003 0.00003 -0.00001 0.00095 D116 -3.14110 -0.00000 -0.00001 0.00000 -0.00001 -3.14111 D117 0.00015 -0.00000 0.00002 -0.00002 -0.00000 0.00014 D118 -3.14086 -0.00000 0.00003 -0.00002 0.00000 -3.14086 D119 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D120 0.00119 0.00000 0.00000 0.00000 0.00001 0.00120 D121 3.13933 0.00000 -0.00000 0.00001 0.00001 3.13934 D122 -0.00184 0.00000 0.00001 0.00000 0.00001 -0.00183 D123 -0.00284 0.00000 -0.00001 0.00001 0.00001 -0.00283 D124 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.378618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7501 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7251 -DE/DX = 0.0 ! ! R3 R(2,31) 1.368 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3597 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4162 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9754 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3603 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3495 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4556 -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) 1.3233 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3026 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3844 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1565 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0893 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5756 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0908 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4735 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4289 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4048 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4038 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4038 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4023 -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) 1.0816 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.396 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3843 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0822 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3357 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.4299 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.211 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.1493 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6388 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.822 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7277 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7361 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.763 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7912 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4446 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4759 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2045 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3171 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.872 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4718 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.1939 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4244 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.3039 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3662 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7359 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2832 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9143 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8839 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2895 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7207 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2851 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.883 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6304 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6336 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4479 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8099 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8694 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9583 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7571 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4419 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6242 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1102 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4079 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3384 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.2398 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.652 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3598 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.9794 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8651 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7375 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3916 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2178 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2116 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5703 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9806 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3042 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7104 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8959 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.19 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9126 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0952 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.213 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6918 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9255 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9042 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1702 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9342 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4608 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6038 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3303 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1474 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5196 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9287 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7587 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3126 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.3384 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6781 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.9835 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7921 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.6999 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.508 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1996 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3229 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4775 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3297 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.094 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5763 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9504 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0671 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0591 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6355 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3717 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.6389 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 74.6416 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -45.3035 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.7441 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1977 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8958 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1842 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.2796 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.8487 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3849 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.4028 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.2178 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 26.926 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.9674 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.412 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.7037 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1541 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7689 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0487 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6562 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0836 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3596 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.272 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9378 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5744 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7584 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0965 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.8913 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.4313 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.4079 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7973 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8802 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.4687 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.326 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.0035 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.2483 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.7774 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.4713 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.2937 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.6806 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.0133 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.8789 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.9046 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.4016 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.915 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.691 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.342 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0521 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0756 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5303 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.1275 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0374 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5366 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5982 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3117 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7377 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9284 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1617 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2643 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1717 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2775 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.2844 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2664 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5874 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.8618 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6059 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7257 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.2959 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.8239 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 166.9428 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -13.2433 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.9843 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 165.8297 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3265 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.4781 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4904 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.705 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4229 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1749 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3959 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9937 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.262 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8269 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.946 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6189 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9533 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.069 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3871 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4971 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.954 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0682 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1619 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9523 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0747 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.672 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8108 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2136 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5001 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5391 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0671 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9721 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4264 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5489 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8419 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1334 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9819 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0238 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0575 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9368 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9513 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0226 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0544 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9717 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0084 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9582 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9652 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0682 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8703 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1054 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1624 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937873 8.063448 6.753348 2 9 0 -2.000185 10.803386 2.730298 3 9 0 2.415503 9.291221 -0.065065 4 8 0 1.112593 8.453391 4.480547 5 7 0 1.109194 11.289415 5.063142 6 7 0 2.108414 11.104236 5.967420 7 7 0 2.640733 12.772903 4.538517 8 7 0 -0.480493 7.373132 6.517250 9 7 0 3.725817 4.046610 11.964901 10 6 0 2.999448 12.012510 5.610036 11 6 0 1.449211 12.290433 4.224443 12 6 0 -0.097921 10.476810 5.097966 13 6 0 -0.039536 9.217982 4.174515 14 6 0 -1.340991 8.359010 4.400403 15 6 0 -1.396192 7.126387 3.474935 16 6 0 -1.451556 7.917551 5.840939 17 6 0 -2.154324 7.336825 8.107576 18 6 0 -0.849425 7.039967 7.809275 19 6 0 2.956678 4.554183 11.266074 20 6 0 0.131279 6.408428 8.709584 21 6 0 -0.109220 6.303607 10.089683 22 6 0 0.810378 5.696314 10.929928 23 6 0 2.005088 5.180302 10.403465 24 6 0 2.260476 5.284616 9.028553 25 6 0 1.331884 5.892902 8.196266 26 6 0 0.083018 9.641044 2.706265 27 6 0 1.204493 9.272169 1.956151 28 6 0 1.311482 9.667523 0.633803 29 6 0 0.346887 10.426612 -0.006222 30 6 0 -0.775394 10.802553 0.726987 31 6 0 -0.881269 10.407950 2.049792 32 1 0 3.931676 12.134190 6.140509 33 1 0 0.811914 12.632935 3.424433 34 1 0 0.942196 7.992762 5.323279 35 1 0 -2.199251 8.995218 4.179569 36 1 0 -2.698050 7.160343 9.021546 37 1 0 -1.016378 6.710299 10.518611 38 1 0 0.613219 5.624995 11.992116 39 1 0 3.181212 4.888485 8.618931 40 1 0 1.531776 5.965791 7.135839 41 1 0 1.983350 8.678799 2.412554 42 1 0 0.468224 10.714842 -1.042200 43 1 0 -1.564838 11.395540 0.283185 44 1 0 -0.945504 11.106178 4.829549 45 1 0 -0.220368 10.159258 6.131866 46 1 0 -0.533293 6.479226 3.637782 47 1 0 -2.302199 6.550759 3.674558 48 1 0 -1.411243 7.429968 2.427057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956960 0.000000 3 F 8.755388 5.440496 0.000000 4 O 4.660896 4.274954 4.802304 0.000000 5 N 5.444485 3.917477 5.656654 2.895248 0.000000 6 N 5.943827 5.239279 6.306521 3.198348 1.360312 7 N 7.629239 5.356004 5.776315 4.582222 2.195810 8 N 2.563395 5.330771 7.442630 2.802328 4.469766 9 N 9.364829 12.795272 13.188743 9.069962 10.341141 10 C 7.221774 5.895015 6.320853 4.183694 2.096430 11 C 6.596156 4.042537 5.322487 3.860284 1.349469 12 C 4.077981 3.054686 5.863430 2.437371 1.455564 13 C 4.047677 2.905755 4.899655 1.416212 2.529837 14 C 2.858975 3.032946 5.909371 2.456706 3.876842 15 C 3.742039 3.799949 5.634458 3.011012 5.111766 16 C 1.750118 4.278448 7.191801 2.951721 4.304867 17 C 1.725069 6.399681 9.565304 5.007475 5.961719 18 C 2.554233 6.425230 8.816640 4.114330 5.425426 19 C 8.211295 11.682573 12.293377 8.040389 9.340927 20 C 3.998204 7.720793 9.514339 4.798917 6.170648 21 C 4.714811 8.830872 10.882048 6.129993 7.183936 22 C 6.090691 10.060585 11.678598 7.020493 8.111180 23 C 6.787396 10.321762 11.254254 6.825732 8.163513 24 C 6.318329 9.395640 9.938350 5.660665 7.287492 25 C 5.002410 8.067983 8.998467 4.517827 6.244070 26 C 5.290886 2.385655 3.639111 2.370363 3.053692 27 C 6.452387 3.635091 2.356316 2.655450 3.705638 28 C 7.620952 4.080762 1.359736 4.038702 4.721281 29 C 7.878197 3.624810 2.360454 4.960948 5.198460 30 C 6.963910 2.348056 3.618466 4.813759 4.752994 31 C 5.643559 1.368003 4.072887 3.701940 3.717419 32 H 8.008571 6.970477 6.992168 4.924529 3.137000 33 H 6.784010 3.425926 5.090692 4.321385 2.139810 34 H 4.135822 4.825014 5.735058 0.975404 3.311115 35 H 2.835154 2.325829 6.276981 3.369344 4.121875 36 H 2.453127 7.303326 10.642160 6.067425 6.871194 37 H 4.438508 8.853194 11.421609 6.635443 7.432933 38 H 6.782403 10.928261 12.730478 8.041945 8.963388 39 H 7.141707 9.823895 9.766380 5.840716 7.609783 40 H 4.952194 7.435446 7.980757 3.662573 5.728492 41 H 6.590871 4.525857 2.588516 2.255132 3.821660 42 H 8.910778 4.509171 2.602572 6.002508 6.165726 43 H 7.406151 2.555100 4.515811 5.782968 5.478111 44 H 4.114456 2.368731 6.208678 3.375625 2.076036 45 H 3.487620 3.892726 6.789938 2.722796 2.046256 46 H 4.242466 4.655497 5.505796 2.704907 5.278952 47 H 3.488733 4.366655 6.614501 3.991295 6.001719 48 H 4.631274 3.437842 4.931421 3.410860 5.310074 6 7 8 9 10 6 N 0.000000 7 N 2.260437 0.000000 8 N 4.574483 6.543315 0.000000 9 N 9.401907 11.509855 7.644324 0.000000 10 C 1.321600 1.361994 5.869996 10.216040 0.000000 11 C 2.208977 1.323309 5.758522 11.535088 2.097700 12 C 2.453065 3.617355 3.434174 10.154961 3.494894 13 C 3.374337 4.466969 3.014353 10.080232 4.370987 14 C 4.678696 5.946062 2.488665 10.074272 5.800921 15 C 5.858158 7.022187 3.186702 10.382654 6.910463 16 C 4.779576 6.482097 1.302595 8.904622 6.052557 17 C 6.078206 8.079709 2.309148 7.764054 7.393314 18 C 5.353459 7.466299 1.384355 6.867478 6.661580 19 C 8.467496 10.625780 6.504763 1.156531 9.360515 20 C 5.786116 8.012597 2.472093 5.394069 7.017074 21 C 6.704998 8.957091 3.747533 4.828870 7.894468 22 C 7.453657 9.709709 4.893852 3.506063 8.543278 23 C 7.401498 9.615054 5.107767 2.585391 8.405045 24 C 6.577358 8.739534 4.263970 3.507424 7.582671 25 C 5.720905 7.901052 2.880084 4.831388 6.849741 26 C 4.108320 4.439324 4.470412 11.414465 4.749874 27 C 4.501535 4.581107 5.220071 11.568864 4.907362 28 C 5.580924 5.163050 6.564325 12.877012 5.754224 29 C 6.264706 5.605485 7.250103 13.979605 6.410422 30 C 5.989115 5.484521 6.736100 13.863419 6.289483 31 C 4.977030 4.918461 5.415619 12.649161 5.505444 32 H 2.101202 2.154267 6.502065 9.968694 1.079471 33 H 3.237995 2.146009 6.237096 12.456138 3.153901 34 H 3.384709 5.133287 1.957946 8.211686 4.524698 35 H 5.118627 6.150219 3.324162 10.963875 6.178734 36 H 6.927054 8.949915 3.351766 7.721706 8.224561 37 H 7.055802 9.267748 4.091137 5.628091 8.266462 38 H 8.279774 10.524236 5.850329 3.490030 9.339453 39 H 6.842293 8.894152 4.898838 3.492973 7.735517 40 H 5.301069 7.369711 2.532289 5.640648 6.406633 41 H 4.305283 4.659782 4.962239 10.758285 4.729691 42 H 7.209481 6.332442 8.319398 14.975376 7.234866 43 H 6.774080 6.139365 7.497943 14.780402 7.041924 44 H 3.259013 3.965321 4.123131 11.071223 4.122286 45 H 2.518581 4.189965 2.824656 9.325295 3.751541 46 H 5.813480 7.106064 3.015493 9.664293 6.854727 47 H 6.741282 7.993378 3.475027 10.551660 7.853933 48 H 6.198581 7.030202 4.195141 11.349315 7.112330 11 12 13 14 15 11 C 0.000000 12 C 2.538876 0.000000 13 C 3.414501 1.562312 0.000000 14 C 4.824135 2.552821 1.575641 0.000000 15 C 5.943521 3.942723 2.589342 1.542367 0.000000 16 C 5.490866 2.989004 2.542025 1.510713 2.495391 17 C 7.252753 4.811035 4.845622 3.930586 4.698980 18 C 6.760336 4.441604 4.314064 3.688078 4.369545 19 C 10.569135 9.080399 9.001030 8.948973 9.287925 20 C 7.513416 5.445003 5.337567 4.953927 5.500016 21 C 8.524778 6.506381 6.594517 6.173318 6.788825 22 C 9.426242 7.595389 7.665514 7.372451 7.905123 23 C 9.436275 7.786140 7.699557 7.572132 7.959930 24 C 8.533411 6.926069 6.657560 6.621346 6.899710 25 C 7.531106 5.714545 5.395501 5.256855 5.590604 26 C 3.345237 2.539976 1.532893 2.557639 3.017021 27 C 3.783510 3.608108 2.543950 3.645232 3.697924 28 C 4.448744 4.750801 3.816278 4.789060 4.675564 29 C 4.752628 5.123779 4.369058 5.151918 5.103750 30 C 4.403959 4.435148 3.864945 4.448010 4.631501 31 C 3.701889 3.147974 2.576623 3.151964 3.614531 32 H 3.139802 4.480118 5.304708 6.714237 7.782644 33 H 1.078642 2.877044 3.598540 4.884050 5.932988 34 H 4.464805 2.702426 1.945410 2.489735 3.104035 35 H 4.916475 2.730230 2.171179 1.090935 2.152659 36 H 8.156580 5.757960 5.898753 4.963202 5.697445 37 H 8.765476 6.664350 6.891317 6.344768 7.066169 38 H 10.269552 8.460209 8.628473 8.302282 8.878867 39 H 8.780672 7.374231 6.990750 7.091603 7.240271 40 H 6.963056 5.211347 4.670675 4.632807 4.829306 41 H 4.075801 3.843953 2.736291 3.886521 3.867807 42 H 5.584116 6.170804 5.450919 6.200414 6.062802 43 H 5.041709 5.116446 4.712828 5.120753 5.333046 44 H 2.739210 1.089288 2.194341 2.808471 4.228100 45 H 3.311747 1.088477 2.179432 2.737636 4.200017 46 H 6.168032 4.278126 2.834195 2.183473 1.090839 47 H 6.878903 4.722162 3.533225 2.172681 1.091809 48 H 5.919199 4.259321 2.851698 2.182235 1.091072 16 17 18 19 20 16 C 0.000000 17 C 2.443107 0.000000 18 C 2.237647 1.371084 0.000000 19 C 7.757375 6.621295 5.710955 0.000000 20 C 3.607207 2.539353 1.473491 4.237541 0.000000 21 C 4.739041 3.029643 2.508065 3.720768 1.404813 22 C 5.995669 4.409807 3.781378 2.454397 2.428623 23 C 6.344885 5.217510 4.282105 1.428861 2.808681 24 C 5.556295 4.954817 3.773510 2.454533 2.428616 25 C 4.170649 3.774444 2.494720 3.722344 1.403822 26 C 3.892497 6.284051 5.803083 10.363610 6.818503 27 C 4.897056 7.270986 6.592447 10.583204 7.413613 28 C 6.149069 8.561615 7.941094 11.912099 8.788220 29 C 6.612040 9.035296 8.601309 12.975404 9.599873 30 C 5.910409 8.269572 8.020059 12.807922 9.157087 31 C 4.571664 6.910082 6.672029 11.573085 7.834173 32 H 6.844631 7.995215 7.182953 9.202095 7.336724 33 H 5.761739 7.666758 7.298505 11.461133 8.193935 34 H 2.450240 4.215566 3.209034 7.155332 3.825540 35 H 2.116735 4.263981 4.338180 9.824712 5.713483 36 H 3.499053 1.078019 2.213935 6.618605 2.944112 37 H 4.850510 2.738712 2.734420 4.581781 2.163520 38 H 6.881577 5.067476 4.651627 2.676860 3.408967 39 H 6.193143 5.892690 4.640091 2.677600 3.408891 40 H 3.792942 4.051091 2.697682 4.591495 2.152671 41 H 4.912423 7.166206 6.311496 9.815531 6.945310 42 H 7.673851 10.099859 9.674167 13.987127 10.665647 43 H 6.557276 8.834125 8.724956 13.706645 9.937419 44 H 3.383244 5.139527 5.042031 9.979205 6.187325 45 H 2.574046 3.950917 3.597136 8.238360 4.564757 46 H 2.786734 4.831385 4.220868 8.606773 5.115647 47 H 2.699059 4.504600 4.409736 9.448452 5.594065 48 H 3.448761 5.729673 5.425497 10.270205 6.549280 21 22 23 24 25 21 C 0.000000 22 C 1.385812 0.000000 23 C 2.414657 1.403839 0.000000 24 C 2.789229 2.426418 1.402316 0.000000 25 C 2.414640 2.789896 2.415104 1.387442 0.000000 26 C 8.104956 9.149786 9.101619 7.980671 6.763753 27 C 8.757428 9.668026 9.420268 8.187462 7.097514 28 C 10.136468 11.046800 10.773233 9.517472 8.452161 29 C 10.914876 11.924341 11.774336 10.570199 9.423670 30 C 10.408861 11.519043 11.531480 10.420179 9.183432 31 C 9.059887 10.194018 10.268555 9.209898 7.941213 32 H 8.119145 8.609720 8.380996 7.619080 7.066734 33 H 9.237664 10.220037 10.279703 9.354265 8.274587 34 H 5.165010 6.060161 5.903216 4.775036 3.579849 35 H 6.822203 8.093700 8.424188 7.561110 6.182810 36 H 2.928644 4.253747 5.286754 5.301451 4.304400 37 H 1.082734 2.129409 3.388717 3.871772 3.402316 38 H 2.145154 1.082683 2.158440 3.407642 3.872561 39 H 3.872031 3.407953 2.157079 1.082804 2.146511 40 H 3.395907 3.871452 3.393877 2.139478 1.081562 41 H 8.304137 9.100370 8.723223 7.441015 6.452670 42 H 11.987963 12.985936 12.806105 11.581001 10.456877 43 H 11.145134 12.307557 12.401356 11.333925 10.064138 44 H 7.171686 8.340526 8.653933 7.861331 6.610562 45 H 5.526546 6.633377 6.927425 6.189306 4.987286 46 H 6.468208 7.456125 7.342007 6.188105 4.960085 47 H 6.784105 7.940945 8.106113 7.147474 5.838252 48 H 7.853649 8.957676 8.964118 7.852630 6.570472 26 27 28 29 30 26 C 0.000000 27 C 1.398729 0.000000 28 C 2.409340 1.384325 0.000000 29 C 2.836252 2.432927 1.384302 0.000000 30 C 2.450207 2.787987 2.377400 1.392280 0.000000 31 C 1.396049 2.376798 2.713192 2.394976 1.384461 32 H 5.729047 5.756522 6.578273 7.317707 7.296300 33 H 3.162034 3.688457 4.102542 4.105302 3.625749 34 H 3.209951 3.611542 4.993234 5.889109 5.654286 35 H 2.792216 4.075016 5.034848 5.104170 4.148994 36 H 7.332871 8.343228 9.628942 10.071780 9.260778 37 H 8.416097 9.209297 10.577028 11.244624 10.615108 38 H 10.130983 10.694488 12.076460 12.926198 12.475516 39 H 8.194220 8.216857 9.491963 10.634731 10.626086 40 H 5.935277 6.153732 7.485173 8.503642 8.354082 41 H 2.150219 1.080283 2.143114 3.403430 3.868092 42 H 3.918215 3.407859 2.148708 1.082150 2.164325 43 H 3.415406 3.869975 3.373750 2.162700 1.082504 44 H 2.777194 4.030196 4.976745 5.051412 4.117297 45 H 3.477835 4.500416 5.728618 6.170039 5.471252 46 H 3.353306 3.694362 4.753138 5.443835 5.217518 47 H 4.022029 4.759820 5.658542 5.965571 5.394169 48 H 2.683213 3.233810 3.954193 4.241668 3.829997 31 32 33 34 35 31 C 0.000000 32 H 6.548153 0.000000 33 H 3.115616 4.166381 0.000000 34 H 4.458013 5.172648 5.015356 0.000000 35 H 2.875559 7.161473 4.782293 3.490227 0.000000 36 H 7.902722 8.774554 8.578857 5.255615 5.201953 37 H 9.241849 8.548076 9.420595 5.698437 6.841308 38 H 11.133732 9.360720 11.070496 7.084344 8.961267 39 H 9.493252 7.694545 9.621480 5.050846 8.094602 40 H 7.171014 6.693231 7.664433 2.782371 5.642475 41 H 3.365650 5.443653 4.246334 3.166539 4.551550 42 H 3.387584 8.099467 4.873194 6.939286 6.110597 43 H 2.136235 8.066320 4.128866 6.577740 4.620155 44 H 2.866827 5.153863 2.719164 3.674308 2.539785 45 H 4.142701 4.597815 3.809839 2.588256 3.013707 46 H 4.251785 7.627465 6.302637 2.703472 3.065806 47 H 4.420049 8.724496 6.837626 3.914557 2.498202 48 H 3.048210 8.029086 5.745263 3.774058 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.296032 0.000000 38 H 4.705963 2.450447 0.000000 39 H 6.315786 4.954548 4.302954 0.000000 40 H 4.782706 4.300061 4.954121 2.465925 0.000000 41 H 8.240145 8.864621 10.147462 7.370242 5.465688 42 H 11.132778 12.324477 13.993605 11.603628 9.516562 43 H 9.776503 11.270147 13.234130 11.591005 9.275239 44 H 6.017797 7.189868 9.152888 8.369522 6.154630 45 H 4.845890 5.636708 7.456336 6.748132 4.654367 46 H 5.842518 6.901635 8.475796 6.414036 4.094452 47 H 5.396163 6.965619 8.862194 7.568208 5.198271 48 H 6.724274 8.133086 9.942170 8.117209 5.742630 41 42 43 44 45 41 H 0.000000 42 H 4.286771 0.000000 43 H 4.950205 2.520583 0.000000 44 H 4.506907 6.052206 4.597469 0.000000 45 H 4.569618 7.228420 6.127239 1.765931 0.000000 46 H 3.559887 6.391064 6.040492 4.795718 4.456569 47 H 4.948448 6.874782 5.959615 4.891469 4.836698 48 H 3.617049 5.134056 4.510603 4.416266 4.753191 46 47 48 46 H 0.000000 47 H 1.770734 0.000000 48 H 1.772162 1.767221 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): 0.2259576 0.0706267 0.0648470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90787 -24.71145 -24.70212 -19.13514 -14.41263 Alpha occ. eigenvalues -- -14.34852 -14.34339 -14.32753 -14.31714 -10.28059 Alpha occ. eigenvalues -- -10.27586 -10.27513 -10.26700 -10.24798 -10.23953 Alpha occ. eigenvalues -- -10.23488 -10.23145 -10.22754 -10.22684 -10.22594 Alpha occ. eigenvalues -- -10.22017 -10.21845 -10.21835 -10.20935 -10.20857 Alpha occ. eigenvalues -- -10.20625 -10.20435 -10.20281 -10.20071 -10.19968 Alpha occ. eigenvalues -- -10.17737 -7.99404 -5.95667 -5.95297 -5.95040 Alpha occ. eigenvalues -- -1.24801 -1.23953 -1.09282 -1.05145 -0.99719 Alpha occ. eigenvalues -- -0.92955 -0.91864 -0.89572 -0.89354 -0.85862 Alpha occ. eigenvalues -- -0.83943 -0.82706 -0.81481 -0.79281 -0.77983 Alpha occ. eigenvalues -- -0.77391 -0.75615 -0.74583 -0.68985 -0.67571 Alpha occ. eigenvalues -- -0.66023 -0.65042 -0.64248 -0.63891 -0.62233 Alpha occ. eigenvalues -- -0.60928 -0.60708 -0.57703 -0.57530 -0.56148 Alpha occ. eigenvalues -- -0.55367 -0.55139 -0.53715 -0.53185 -0.51292 Alpha occ. eigenvalues -- -0.50495 -0.49673 -0.49528 -0.48680 -0.48192 Alpha occ. eigenvalues -- -0.47648 -0.47419 -0.46514 -0.45829 -0.45757 Alpha occ. eigenvalues -- -0.45072 -0.44884 -0.44567 -0.44291 -0.43829 Alpha occ. eigenvalues -- -0.43203 -0.42207 -0.41770 -0.41656 -0.40490 Alpha occ. eigenvalues -- -0.39951 -0.39367 -0.39193 -0.38574 -0.38197 Alpha occ. eigenvalues -- -0.37780 -0.37606 -0.36808 -0.36749 -0.35677 Alpha occ. eigenvalues -- -0.35141 -0.34570 -0.31627 -0.31473 -0.30429 Alpha occ. eigenvalues -- -0.30272 -0.30021 -0.29526 -0.28595 -0.28302 Alpha occ. eigenvalues -- -0.27608 -0.26350 -0.24755 Alpha virt. eigenvalues -- -0.08266 -0.05465 -0.04456 -0.03573 -0.02665 Alpha virt. eigenvalues -- -0.01856 -0.01614 -0.01017 -0.00176 0.00210 Alpha virt. eigenvalues -- 0.00550 0.00719 0.00938 0.01236 0.01379 Alpha virt. eigenvalues -- 0.01921 0.02219 0.02313 0.02520 0.02683 Alpha virt. eigenvalues -- 0.02936 0.03332 0.03974 0.04180 0.04397 Alpha virt. eigenvalues -- 0.05070 0.05084 0.05301 0.05540 0.06005 Alpha virt. eigenvalues -- 0.06119 0.06424 0.07006 0.07199 0.07324 Alpha virt. eigenvalues -- 0.07649 0.07888 0.08064 0.08286 0.08685 Alpha virt. eigenvalues -- 0.08898 0.09051 0.09657 0.09767 0.09941 Alpha virt. eigenvalues -- 0.10150 0.10316 0.10503 0.10596 0.10853 Alpha virt. eigenvalues -- 0.11127 0.11472 0.11659 0.11954 0.12101 Alpha virt. eigenvalues -- 0.12390 0.12504 0.12602 0.12723 0.12831 Alpha virt. eigenvalues -- 0.12948 0.13137 0.13284 0.13400 0.13610 Alpha virt. eigenvalues -- 0.13869 0.14046 0.14198 0.14399 0.14718 Alpha virt. eigenvalues -- 0.14833 0.14989 0.15297 0.15474 0.15709 Alpha virt. eigenvalues -- 0.15834 0.16109 0.16183 0.16394 0.16644 Alpha virt. eigenvalues -- 0.16952 0.17160 0.17282 0.17552 0.17870 Alpha virt. eigenvalues -- 0.18235 0.18436 0.18562 0.18603 0.18750 Alpha virt. eigenvalues -- 0.19008 0.19296 0.19689 0.19728 0.20139 Alpha virt. eigenvalues -- 0.20395 0.20455 0.20688 0.20885 0.21041 Alpha virt. eigenvalues -- 0.21692 0.21927 0.22063 0.22252 0.22495 Alpha virt. eigenvalues -- 0.22858 0.23104 0.23235 0.23393 0.23614 Alpha virt. eigenvalues -- 0.24259 0.24311 0.24462 0.24619 0.24782 Alpha virt. eigenvalues -- 0.24952 0.25168 0.25411 0.25633 0.25723 Alpha virt. eigenvalues -- 0.26199 0.26225 0.26255 0.26644 0.26876 Alpha virt. eigenvalues -- 0.27011 0.27022 0.27320 0.27560 0.27808 Alpha virt. eigenvalues -- 0.27917 0.28121 0.28291 0.28783 0.29105 Alpha virt. eigenvalues -- 0.29198 0.29407 0.29635 0.30001 0.30185 Alpha virt. eigenvalues -- 0.30638 0.30734 0.30877 0.31165 0.31297 Alpha virt. eigenvalues -- 0.31528 0.31792 0.32174 0.32347 0.32697 Alpha virt. eigenvalues -- 0.33007 0.33151 0.33564 0.33640 0.34325 Alpha virt. eigenvalues -- 0.34499 0.34826 0.35074 0.35275 0.35592 Alpha virt. eigenvalues -- 0.36103 0.36347 0.36526 0.36646 0.37034 Alpha virt. eigenvalues -- 0.37688 0.37897 0.38296 0.38617 0.39091 Alpha virt. eigenvalues -- 0.39247 0.39912 0.40267 0.40891 0.41188 Alpha virt. eigenvalues -- 0.41286 0.41709 0.42415 0.42656 0.42844 Alpha virt. eigenvalues -- 0.43348 0.44165 0.44508 0.44681 0.45232 Alpha virt. eigenvalues -- 0.45491 0.45913 0.46022 0.47018 0.47547 Alpha virt. eigenvalues -- 0.47993 0.48962 0.49034 0.49998 0.50462 Alpha virt. eigenvalues -- 0.51017 0.52014 0.52338 0.53083 0.53677 Alpha virt. eigenvalues -- 0.53964 0.54410 0.54709 0.55025 0.55595 Alpha virt. eigenvalues -- 0.56865 0.56998 0.57264 0.57704 0.58113 Alpha virt. eigenvalues -- 0.58473 0.58674 0.59037 0.59445 0.60000 Alpha virt. eigenvalues -- 0.60095 0.60638 0.61139 0.61485 0.61913 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.51134 1.51535 1.51807 1.53295 1.53573 Alpha virt. eigenvalues -- 1.54271 1.54844 1.55297 1.55593 1.56872 Alpha virt. eigenvalues -- 1.57157 1.57434 1.57762 1.59199 1.59879 Alpha virt. eigenvalues -- 1.60413 1.61228 1.61427 1.62126 1.62479 Alpha virt. eigenvalues -- 1.62832 1.63498 1.64489 1.65658 1.66500 Alpha virt. eigenvalues -- 1.67121 1.67469 1.68313 1.68618 1.69031 Alpha virt. eigenvalues -- 1.69442 1.69800 1.70283 1.71333 1.71814 Alpha virt. eigenvalues -- 1.72573 1.73096 1.73681 1.74174 1.74571 Alpha virt. eigenvalues -- 1.75578 1.75813 1.76199 1.76892 1.77168 Alpha virt. eigenvalues -- 1.78330 1.79123 1.79636 1.80851 1.81268 Alpha virt. eigenvalues -- 1.82068 1.83280 1.84741 1.86405 1.87290 Alpha virt. eigenvalues -- 1.88346 1.88482 1.90289 1.90727 1.90984 Alpha virt. eigenvalues -- 1.91361 1.91755 1.92515 1.92873 1.94436 Alpha virt. eigenvalues -- 1.94577 1.95463 1.95942 1.96411 1.96534 Alpha virt. eigenvalues -- 1.97615 1.97987 1.98329 1.99444 2.00293 Alpha virt. eigenvalues -- 2.01354 2.02225 2.04634 2.04880 2.05437 Alpha virt. eigenvalues -- 2.05589 2.07454 2.07641 2.08007 2.08758 Alpha virt. eigenvalues -- 2.09186 2.09411 2.09568 2.10535 2.11695 Alpha virt. eigenvalues -- 2.12496 2.13164 2.13939 2.14288 2.15310 Alpha virt. eigenvalues -- 2.17540 2.17975 2.20225 2.20451 2.21750 Alpha virt. eigenvalues -- 2.22254 2.24972 2.26095 2.26793 2.27462 Alpha virt. eigenvalues -- 2.28581 2.29802 2.30818 2.31425 2.33259 Alpha virt. eigenvalues -- 2.33919 2.34766 2.35371 2.36369 2.37853 Alpha virt. eigenvalues -- 2.39794 2.40811 2.41430 2.42890 2.44180 Alpha virt. eigenvalues -- 2.44875 2.45421 2.45624 2.46228 2.47124 Alpha virt. eigenvalues -- 2.50443 2.52808 2.53763 2.55835 2.56854 Alpha virt. eigenvalues -- 2.58996 2.60191 2.60998 2.61212 2.61463 Alpha virt. eigenvalues -- 2.62170 2.63217 2.63291 2.63608 2.64453 Alpha virt. eigenvalues -- 2.65345 2.66185 2.67471 2.67506 2.68699 Alpha virt. eigenvalues -- 2.69504 2.70116 2.70808 2.71188 2.72196 Alpha virt. eigenvalues -- 2.73345 2.73831 2.74822 2.75488 2.75865 Alpha virt. eigenvalues -- 2.76614 2.76826 2.77140 2.78020 2.78406 Alpha virt. eigenvalues -- 2.80208 2.80384 2.80707 2.81745 2.81875 Alpha virt. eigenvalues -- 2.82640 2.82867 2.84097 2.84924 2.85131 Alpha virt. eigenvalues -- 2.86527 2.88121 2.88927 2.90211 2.90451 Alpha virt. eigenvalues -- 2.90757 2.92078 2.92690 2.92935 2.94063 Alpha virt. eigenvalues -- 2.94994 2.96054 2.96827 2.97379 2.98758 Alpha virt. eigenvalues -- 3.00103 3.00866 3.01511 3.02242 3.05223 Alpha virt. eigenvalues -- 3.06265 3.06569 3.07618 3.07996 3.09185 Alpha virt. eigenvalues -- 3.10484 3.13074 3.13635 3.13719 3.16781 Alpha virt. eigenvalues -- 3.17794 3.18967 3.19633 3.19794 3.20649 Alpha virt. eigenvalues -- 3.22989 3.23916 3.25673 3.26830 3.30101 Alpha virt. eigenvalues -- 3.34483 3.36210 3.37418 3.40649 3.42224 Alpha virt. eigenvalues -- 3.43265 3.47051 3.49557 3.52054 3.53711 Alpha virt. eigenvalues -- 3.54160 3.55036 3.57027 3.58159 3.61076 Alpha virt. eigenvalues -- 3.65867 3.67940 3.68704 3.69884 3.74282 Alpha virt. eigenvalues -- 3.77890 3.78883 3.79953 3.80617 3.82057 Alpha virt. eigenvalues -- 3.82720 3.84318 3.85615 3.87951 3.90815 Alpha virt. eigenvalues -- 3.91710 3.94706 3.95016 3.96930 3.97455 Alpha virt. eigenvalues -- 3.97748 3.98697 4.00548 4.01230 4.03271 Alpha virt. eigenvalues -- 4.04929 4.05967 4.07411 4.08829 4.12383 Alpha virt. eigenvalues -- 4.12685 4.15010 4.16882 4.19288 4.20078 Alpha virt. eigenvalues -- 4.22970 4.25132 4.35900 4.46721 4.48062 Alpha virt. eigenvalues -- 4.59764 4.61181 4.64945 4.80777 4.82207 Alpha virt. eigenvalues -- 4.84230 4.85922 4.88137 5.07098 5.09605 Alpha virt. eigenvalues -- 5.21386 5.43833 5.52563 5.72999 6.34082 Alpha virt. eigenvalues -- 6.38654 6.44777 6.51818 6.70652 6.80375 Alpha virt. eigenvalues -- 8.04005 17.30140 17.48759 17.53604 23.55721 Alpha virt. eigenvalues -- 23.58749 23.75210 23.76353 23.84916 23.85516 Alpha virt. eigenvalues -- 23.88065 23.90203 23.92180 23.93496 23.93720 Alpha virt. eigenvalues -- 23.94754 23.99360 24.00657 24.00970 24.04765 Alpha virt. eigenvalues -- 24.07963 24.08247 24.09182 24.15741 24.16915 Alpha virt. eigenvalues -- 24.45177 35.48520 35.53957 35.64145 35.68443 Alpha virt. eigenvalues -- 35.88286 50.01686 66.80064 66.83228 189.22261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.175617 0.000595 0.000007 -0.032838 -0.024199 0.010994 2 F 0.000595 8.996835 0.000136 -0.001182 -0.004196 0.000271 3 F 0.000007 0.000136 9.147699 0.000543 0.000482 0.000081 4 O -0.032838 -0.001182 0.000543 7.881094 0.001810 0.013289 5 N -0.024199 -0.004196 0.000482 0.001810 7.318033 0.101764 6 N 0.010994 0.000271 0.000081 0.013289 0.101764 7.010165 7 N -0.001100 -0.000314 0.000337 -0.003151 0.045683 -0.031809 8 N -0.094299 -0.000348 -0.000024 0.070782 -0.000837 -0.011295 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004547 -0.002165 0.000511 -0.001086 -0.086699 0.209313 11 C 0.014120 0.007962 -0.006105 -0.000219 -0.103058 -0.117944 12 C 0.063527 -0.116555 -0.002662 -0.104907 -0.603216 -0.617473 13 C 0.114737 -0.039858 -0.016441 0.375213 -0.101463 0.190505 14 C -0.115323 -0.036720 0.002143 0.255619 0.024171 -0.064219 15 C -0.197348 0.005425 -0.002721 -0.016883 -0.011353 -0.009925 16 C -2.290543 -0.031500 0.000400 -0.080831 -0.073421 -0.025205 17 C -4.141347 -0.000541 -0.000003 -0.012522 0.033201 -0.018721 18 C 3.826361 0.000021 0.000031 0.011227 0.031667 0.058666 19 C -0.022802 -0.000000 -0.000000 -0.000094 0.000099 -0.000175 20 C 0.273140 -0.000071 -0.000002 0.004763 0.009056 -0.000245 21 C -0.372143 -0.000025 0.000000 -0.007398 0.004094 0.002122 22 C -0.144893 -0.000001 -0.000000 -0.000477 0.000758 0.000289 23 C -0.029709 -0.000001 -0.000000 -0.003780 -0.000951 -0.000588 24 C -0.028453 0.000002 0.000001 0.008169 0.001224 -0.003725 25 C 0.586194 0.000040 -0.000005 -0.007508 -0.021709 0.004674 26 C -0.036926 -0.196495 -0.080426 -0.718219 -0.042157 0.251484 27 C 0.041185 0.073077 -0.215356 0.188808 0.360334 0.103057 28 C -0.005022 -0.007897 0.619085 0.163327 0.090398 -0.026060 29 C 0.005361 0.056219 -0.257153 0.019906 0.045352 0.043766 30 C -0.023878 -0.068796 0.041690 -0.003794 -0.029905 -0.092886 31 C 0.073870 0.539699 -0.005086 -0.138691 -0.018782 0.114806 32 H 0.000201 -0.000039 -0.000015 0.000095 0.008948 -0.069942 33 H 0.003274 -0.005249 -0.000724 0.000147 -0.093679 -0.014285 34 H 0.035635 -0.001642 0.001020 0.110295 -0.026331 0.050501 35 H -0.031686 -0.010425 0.000147 0.031419 0.000517 -0.006671 36 H -0.185278 0.000007 0.000000 -0.000383 -0.000339 0.000135 37 H 0.042303 -0.000002 0.000000 -0.000133 -0.000074 0.000063 38 H -0.001641 0.000000 0.000000 0.000032 0.000018 0.000008 39 H -0.000063 -0.000000 -0.000000 0.000117 0.000151 0.000161 40 H 0.001369 0.000053 0.000006 0.003968 -0.000778 -0.003780 41 H -0.000856 0.000815 -0.027305 0.009551 0.003136 -0.010985 42 H -0.000026 0.001307 -0.023857 -0.000110 0.000217 0.000361 43 H 0.000177 -0.015876 0.001657 -0.000274 -0.001778 -0.000724 44 H -0.023199 -0.017539 0.000001 0.009385 -0.080429 0.003157 45 H -0.099138 -0.001753 -0.000108 -0.003010 0.037961 -0.007249 46 H 0.012065 -0.002016 -0.000028 0.006200 -0.003780 0.001792 47 H -0.027816 0.002348 -0.000114 0.001414 0.000773 -0.000355 48 H -0.016722 -0.002888 -0.000460 0.000487 0.001890 -0.000957 7 8 9 10 11 12 1 S -0.001100 -0.094299 0.000048 0.004547 0.014120 0.063527 2 F -0.000314 -0.000348 0.000000 -0.002165 0.007962 -0.116555 3 F 0.000337 -0.000024 0.000000 0.000511 -0.006105 -0.002662 4 O -0.003151 0.070782 -0.000000 -0.001086 -0.000219 -0.104907 5 N 0.045683 -0.000837 -0.000000 -0.086699 -0.103058 -0.603216 6 N -0.031809 -0.011295 0.000000 0.209313 -0.117944 -0.617473 7 N 6.682895 0.000790 -0.000000 0.289057 0.283357 0.075805 8 N 0.000790 7.297077 -0.000001 -0.006066 0.005641 0.546175 9 N -0.000000 -0.000001 6.971103 0.000000 0.000000 -0.000001 10 C 0.289057 -0.006066 0.000000 5.467252 -0.223360 -0.145669 11 C 0.283357 0.005641 0.000000 -0.223360 6.357629 -0.393312 12 C 0.075805 0.546175 -0.000001 -0.145669 -0.393312 18.801998 13 C 0.017799 -0.682714 -0.000006 0.101429 -0.242943 -6.236478 14 C 0.011265 -0.250523 0.000033 0.014716 -0.010275 2.108217 15 C 0.002739 0.229357 -0.000001 -0.001193 -0.037940 -0.203145 16 C -0.000651 -0.072321 -0.000254 -0.022278 0.053535 1.932330 17 C 0.000993 0.331365 0.000022 -0.008441 -0.009995 0.224189 18 C -0.001046 -0.281167 -0.007000 0.012896 0.013308 -0.946089 19 C 0.000005 -0.002120 -0.791284 -0.000166 -0.000105 0.001209 20 C 0.000114 -0.359183 0.040518 0.003017 -0.002071 0.084346 21 C -0.000005 -0.131413 0.029288 0.000149 -0.000445 -0.023310 22 C -0.000004 -0.054534 -0.025142 0.000685 -0.000420 0.001627 23 C 0.000007 0.023221 0.984645 -0.000372 0.000033 0.005266 24 C -0.000069 0.078667 -0.000663 -0.002852 0.002890 -0.010539 25 C -0.000469 0.250749 0.027379 0.000408 0.007352 -0.031095 26 C -0.026718 -0.255332 -0.000001 0.039378 -0.098743 -3.421382 27 C -0.004297 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0.000014 0.003926 -0.020618 44 H 0.000021 -0.000017 -0.000013 -0.000320 0.002662 0.000162 45 H -0.001637 0.000112 0.000034 -0.003450 -0.002371 -0.000217 46 H 0.000145 -0.000039 0.000435 -0.008738 -0.007223 -0.000055 47 H -0.000235 0.000025 -0.000123 0.004232 0.001786 0.000178 48 H -0.000044 0.000002 -0.000010 0.000640 0.003347 -0.000627 43 44 45 46 47 48 1 S 0.000177 -0.023199 -0.099138 0.012065 -0.027816 -0.016722 2 F -0.015876 -0.017539 -0.001753 -0.002016 0.002348 -0.002888 3 F 0.001657 0.000001 -0.000108 -0.000028 -0.000114 -0.000460 4 O -0.000274 0.009385 -0.003010 0.006200 0.001414 0.000487 5 N -0.001778 -0.080429 0.037961 -0.003780 0.000773 0.001890 6 N -0.000724 0.003157 -0.007249 0.001792 -0.000355 -0.000957 7 N -0.000046 0.002580 0.007447 -0.000002 0.000043 0.000228 8 N -0.000100 -0.002019 0.008552 0.018826 -0.010208 0.016430 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022511 -0.009554 -0.000619 0.000255 0.000017 11 C 0.003119 -0.026696 0.030180 0.001197 -0.001104 -0.005281 12 C -0.005428 0.407072 0.467614 0.006523 -0.016713 -0.026669 13 C 0.018784 -0.047728 -0.196518 -0.114632 0.029237 -0.077223 14 C -0.006101 -0.189443 0.170286 0.070984 -0.077519 -0.131188 15 C 0.003624 0.032651 -0.046381 0.387383 0.503380 0.466553 16 C -0.012406 0.095165 -0.017817 -0.041894 0.040019 -0.012985 17 C 0.000066 0.037304 0.099611 -0.025677 0.045484 0.008220 18 C -0.000874 -0.109257 -0.058904 0.054204 -0.115071 0.020185 19 C 0.000000 0.000073 0.001582 -0.000485 0.000143 -0.000024 20 C -0.000039 -0.008032 0.016177 0.010105 -0.003069 0.000559 21 C -0.000022 -0.005089 0.017357 0.005867 -0.003532 0.001166 22 C -0.000001 -0.001362 0.005354 0.001422 0.000331 -0.000096 23 C 0.000001 0.000416 0.001969 0.001335 -0.000499 -0.000223 24 C 0.000023 0.000893 0.000964 -0.009700 0.002015 -0.000376 25 C 0.000084 0.002471 -0.036336 0.006402 -0.004501 -0.003039 26 C 0.002686 0.055359 -0.145368 -0.062067 0.043780 0.035752 27 C 0.088519 -0.006153 -0.006142 0.029171 0.000862 0.008905 28 C 0.102456 -0.017346 0.025388 0.003143 0.009041 -0.031774 29 C -0.213594 0.034783 -0.016885 0.004280 -0.001438 0.003053 30 C 0.801352 -0.074219 0.022437 -0.011694 -0.003920 0.049813 31 C -0.487312 0.274836 -0.123870 -0.022623 -0.028449 0.058922 32 H 0.000007 -0.000120 -0.000682 -0.000076 0.000022 0.000016 33 H 0.000446 -0.020499 0.003891 0.000318 -0.000378 -0.001386 34 H -0.001075 0.004515 -0.002869 0.026582 -0.014302 -0.008383 35 H -0.001532 -0.036093 0.032016 0.018511 -0.045205 -0.006336 36 H -0.000001 0.000646 0.001655 0.000178 0.000032 0.000420 37 H -0.000000 0.000021 -0.001637 0.000145 -0.000235 -0.000044 38 H 0.000000 -0.000017 0.000112 -0.000039 0.000025 0.000002 39 H -0.000000 -0.000013 0.000034 0.000435 -0.000123 -0.000010 40 H 0.000014 -0.000320 -0.003450 -0.008738 0.004232 0.000640 41 H 0.003926 0.002662 -0.002371 -0.007223 0.001786 0.003347 42 H -0.020618 0.000162 -0.000217 -0.000055 0.000178 -0.000627 43 H 0.499420 -0.001608 0.000554 -0.000128 0.000277 -0.000393 44 H -0.001608 0.571634 -0.073881 -0.002382 0.003988 0.000837 45 H 0.000554 -0.073881 0.596588 0.002486 -0.004649 0.000150 46 H -0.000128 -0.002382 0.002486 0.498821 -0.034847 -0.027921 47 H 0.000277 0.003988 -0.004649 -0.034847 0.559836 -0.024134 48 H -0.000393 0.000837 0.000150 -0.027921 -0.024134 0.543384 Mulliken charges: 1 1 S -0.338077 2 F -0.120718 3 F -0.177381 4 O -0.030170 5 N 0.207400 6 N -0.036210 7 N -0.186073 8 N 0.436254 9 N -0.229068 10 C -0.038205 11 C -0.153110 12 C -1.237806 13 C 0.385395 14 C -0.066654 15 C -0.798696 16 C 0.309644 17 C -0.001578 18 C -0.567142 19 C -1.821711 20 C 0.910096 21 C -0.391450 22 C -0.669499 23 C 2.214916 24 C -0.754091 25 C 0.000760 26 C 0.950228 27 C -0.072830 28 C -0.540874 29 C 0.130565 30 C -0.256421 31 C -0.942550 32 H 0.199648 33 H 0.224518 34 H 0.372448 35 H 0.261104 36 H 0.325914 37 H 0.131845 38 H 0.225966 39 H 0.239587 40 H 0.118319 41 H 0.233687 42 H 0.240291 43 H 0.242869 44 H 0.225346 45 H 0.308423 46 H 0.208250 47 H 0.168680 48 H 0.158162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338077 2 F -0.120718 3 F -0.177381 4 O 0.342278 5 N 0.207400 6 N -0.036210 7 N -0.186073 8 N 0.436254 9 N -0.229068 10 C 0.161443 11 C 0.071408 12 C -0.704038 13 C 0.385395 14 C 0.194450 15 C -0.263604 16 C 0.309644 17 C 0.324336 18 C -0.567142 19 C -1.821711 20 C 0.910096 21 C -0.259606 22 C -0.443534 23 C 2.214916 24 C -0.514503 25 C 0.119079 26 C 0.950228 27 C 0.160857 28 C -0.540874 29 C 0.370856 30 C -0.013552 31 C -0.942550 Electronic spatial extent (au): = 100262.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3350 Y= 0.7748 Z= -3.0285 Tot= 11.7581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.1156 YY= -201.7702 ZZ= -235.8952 XY= -91.4262 XZ= -84.2847 YZ= -3.4121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4781 YY= 12.8235 ZZ= -21.3016 XY= -91.4262 XZ= -84.2847 YZ= -3.4121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.4013 YYY= -5277.3006 ZZZ= -3961.6214 XYY= -954.4909 XXY= -1716.4907 XXZ= -1229.5073 XZZ= -959.2401 YZZ= -1547.7978 YYZ= -1206.0178 XYZ= -509.3551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4156.5283 YYYY= -97399.6636 ZZZZ= -59978.0990 XXXY= -2199.6145 XXXZ= -2802.6664 YYYX= -11291.6728 YYYZ= -27652.9315 ZZZX= -12048.8506 ZZZY= -23875.9486 XXYY= -16547.3681 XXZZ= -11042.6842 YYZZ= -21867.0927 XXYZ= -8487.6665 YYXZ= -4553.1270 ZZXY= -5011.4187 N-N= 3.100983102594D+03 E-N=-1.040978553073D+04 KE= 1.789689999288D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\15-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=chloroform)\\gaussian input\\0,1\S,-2.9378725625,8.06344 78124,6.7533484353\F,-2.0001848299,10.8033860375,2.7302984398\F,2.4155 025639,9.2912208946,-0.0650653056\O,1.1125932026,8.4533911938,4.480547 0386\N,1.1091944068,11.2894148741,5.0631420089\N,2.1084135157,11.10423 62188,5.9674198872\N,2.6407331653,12.7729034686,4.5385173953\N,-0.4804 927872,7.3731316873,6.5172504647\N,3.7258174797,4.0466103799,11.964900 6345\C,2.9994476793,12.0125100199,5.6100363914\C,1.4492109497,12.29043 32835,4.2244426106\C,-0.0979213597,10.4768102276,5.0979659923\C,-0.039 5358183,9.2179817398,4.1745147965\C,-1.3409908951,8.3590099831,4.40040 31241\C,-1.3961916886,7.1263874526,3.4749354964\C,-1.4515564805,7.9175 511166,5.840938973\C,-2.1543240476,7.3368250328,8.1075762708\C,-0.8494 24795,7.039967244,7.8092752439\C,2.9566784759,4.5541828676,11.26607420 71\C,0.1312787096,6.4084277228,8.7095838953\C,-0.1092197423,6.30360667 96,10.0896831342\C,0.8103779591,5.6963141079,10.9299275799\C,2.0050878 075,5.1803017793,10.403465414\C,2.2604755574,5.2846158114,9.0285525151 \C,1.331884302,5.8929022876,8.1962664487\C,0.0830183679,9.6410443457,2 .7062646927\C,1.2044926758,9.272169379,1.9561514505\C,1.3114821125,9.6 67523031,0.633803131\C,0.3468873502,10.4266123405,-0.0062219304\C,-0.7 753942264,10.8025532841,0.7269870434\C,-0.8812688477,10.407950359,2.04 97917205\H,3.9316758852,12.1341903695,6.1405094927\H,0.8119140234,12.6 329345584,3.4244331809\H,0.9421956089,7.9927616612,5.3232792749\H,-2.1 992511401,8.9952183774,4.1795686852\H,-2.6980500052,7.1603430859,9.021 5462126\H,-1.0163780328,6.7102989781,10.5186105216\H,0.6132192876,5.62 49950194,11.9921164437\H,3.1812116482,4.8884848286,8.6189308532\H,1.53 17762309,5.9657912538,7.1358391018\H,1.9833495114,8.678798507,2.412554 0511\H,0.4682241232,10.7148416297,-1.0421999932\H,-1.5648375272,11.395 540275,0.2831852717\H,-0.9455036042,11.1061780882,4.8295486093\H,-0.22 03678337,10.1592576963,6.1318661231\H,-0.5332933641,6.4792262011,3.637 7816332\H,-2.3021994518,6.550759133,3.6745577375\H,-1.4112425602,7.429 967675,2.427056601\\Version=ES64L-G16RevA.03\HF=-1795.8216628\RMSD=6.0 93e-09\RMSF=9.334e-06\Dipole=-4.459518,0.3048186,-1.1914932\Quadrupole =6.3032625,9.5339339,-15.8371964,-67.9731733,-62.6635853,-2.5368488\PG =C01 [X(C22H17F2N5O1S1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 1 days 1 hours 33 minutes 41.6 seconds. Elapsed time: 0 days 6 hours 24 minutes 2.5 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 15 18:35:52 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-91077.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9378725625,8.0634478124,6.7533484353 F,0,-2.0001848299,10.8033860375,2.7302984398 F,0,2.4155025639,9.2912208946,-0.0650653056 O,0,1.1125932026,8.4533911938,4.4805470386 N,0,1.1091944068,11.2894148741,5.0631420089 N,0,2.1084135157,11.1042362188,5.9674198872 N,0,2.6407331653,12.7729034686,4.5385173953 N,0,-0.4804927872,7.3731316873,6.5172504647 N,0,3.7258174797,4.0466103799,11.9649006345 C,0,2.9994476793,12.0125100199,5.6100363914 C,0,1.4492109497,12.2904332835,4.2244426106 C,0,-0.0979213597,10.4768102276,5.0979659923 C,0,-0.0395358183,9.2179817398,4.1745147965 C,0,-1.3409908951,8.3590099831,4.4004031241 C,0,-1.3961916886,7.1263874526,3.4749354964 C,0,-1.4515564805,7.9175511166,5.840938973 C,0,-2.1543240476,7.3368250328,8.1075762708 C,0,-0.849424795,7.039967244,7.8092752439 C,0,2.9566784759,4.5541828676,11.2660742071 C,0,0.1312787096,6.4084277228,8.7095838953 C,0,-0.1092197423,6.3036066796,10.0896831342 C,0,0.8103779591,5.6963141079,10.9299275799 C,0,2.0050878075,5.1803017793,10.403465414 C,0,2.2604755574,5.2846158114,9.0285525151 C,0,1.331884302,5.8929022876,8.1962664487 C,0,0.0830183679,9.6410443457,2.7062646927 C,0,1.2044926758,9.272169379,1.9561514505 C,0,1.3114821125,9.667523031,0.633803131 C,0,0.3468873502,10.4266123405,-0.0062219304 C,0,-0.7753942264,10.8025532841,0.7269870434 C,0,-0.8812688477,10.407950359,2.0497917205 H,0,3.9316758852,12.1341903695,6.1405094927 H,0,0.8119140234,12.6329345584,3.4244331809 H,0,0.9421956089,7.9927616612,5.3232792749 H,0,-2.1992511401,8.9952183774,4.1795686852 H,0,-2.6980500052,7.1603430859,9.0215462126 H,0,-1.0163780328,6.7102989781,10.5186105216 H,0,0.6132192876,5.6249950194,11.9921164437 H,0,3.1812116482,4.8884848286,8.6189308532 H,0,1.5317762309,5.9657912538,7.1358391018 H,0,1.9833495114,8.678798507,2.4125540511 H,0,0.4682241232,10.7148416297,-1.0421999932 H,0,-1.5648375272,11.395540275,0.2831852717 H,0,-0.9455036042,11.1061780882,4.8295486093 H,0,-0.2203678337,10.1592576963,6.1318661231 H,0,-0.5332933641,6.4792262011,3.6377816332 H,0,-2.3021994518,6.550759133,3.6745577375 H,0,-1.4112425602,7.429967675,2.427056601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7501 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7251 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.368 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3597 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4162 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9754 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3603 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3495 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4556 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3216 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3233 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3026 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3844 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1565 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0786 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5623 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0885 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5756 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5424 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5107 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0908 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0918 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3711 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4735 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4289 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4048 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4038 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3858 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0827 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4038 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0827 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4023 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) 1.0816 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3987 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.396 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3843 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0803 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3843 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3923 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0822 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) 89.3357 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.4299 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.211 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.1493 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6388 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.822 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7277 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7361 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.763 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7912 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4446 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4759 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.2045 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.3171 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.872 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4718 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.1939 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.4244 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.3039 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3662 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7359 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.2832 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9143 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.8839 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.2895 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.7207 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.2851 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.883 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6304 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6336 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4479 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.8099 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.8694 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 109.9583 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7571 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4419 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6242 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1102 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4079 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.3384 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.2398 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.652 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.3598 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.9794 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8651 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7375 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3916 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2178 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.2116 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5703 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9806 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.3042 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.7104 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8959 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.19 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9126 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0952 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.213 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6918 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9255 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9042 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1702 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9342 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4608 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.6038 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.3303 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.1474 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5196 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9287 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7587 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3126 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.3384 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6781 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.9835 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.7921 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.6999 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.508 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1996 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3229 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4775 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3297 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.094 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5763 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9504 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0671 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0591 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.6355 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3717 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.6389 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 74.6416 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -45.3035 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -165.7441 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.1977 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) -179.8958 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.1842 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.2796 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.8487 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.3849 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -93.4028 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 143.2178 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 26.926 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 86.9674 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -36.412 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -152.7037 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1541 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7689 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0487 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6562 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0836 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.3596 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.272 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.9378 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5744 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7584 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.0965 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.8913 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.4313 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.4079 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.7973 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.8802 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.4687 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.326 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 178.0035 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -62.2483 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 60.7774 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.4713 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.2937 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.6806 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 58.0133 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 55.8789 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 178.9046 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.4016 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.915 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.691 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.342 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -61.0521 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0756 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.5303 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 59.1275 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 179.0374 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5366 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.5982 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.3117 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7377 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.9284 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.1617 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2643 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1717 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.2775 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.2844 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2664 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5874 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.8618 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6059 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7257 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.2959 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.8239 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 166.9428 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -13.2433 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -13.9843 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 165.8297 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3265 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.4781 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.4904 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.705 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4229 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1749 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3959 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9937 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.262 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8269 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.946 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.6189 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9533 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.069 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3871 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4971 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.954 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0682 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1619 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9523 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0747 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.672 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8108 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2136 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.5001 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.5391 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0671 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9721 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4264 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.5489 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8419 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1334 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9819 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0238 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0575 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9368 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9513 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0226 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0544 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9717 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0084 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9582 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9652 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0682 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8703 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.1054 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1624 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8618 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 -2.937873 8.063448 6.753348 2 9 0 -2.000185 10.803386 2.730298 3 9 0 2.415503 9.291221 -0.065065 4 8 0 1.112593 8.453391 4.480547 5 7 0 1.109194 11.289415 5.063142 6 7 0 2.108414 11.104236 5.967420 7 7 0 2.640733 12.772903 4.538517 8 7 0 -0.480493 7.373132 6.517250 9 7 0 3.725817 4.046610 11.964901 10 6 0 2.999448 12.012510 5.610036 11 6 0 1.449211 12.290433 4.224443 12 6 0 -0.097921 10.476810 5.097966 13 6 0 -0.039536 9.217982 4.174515 14 6 0 -1.340991 8.359010 4.400403 15 6 0 -1.396192 7.126387 3.474935 16 6 0 -1.451556 7.917551 5.840939 17 6 0 -2.154324 7.336825 8.107576 18 6 0 -0.849425 7.039967 7.809275 19 6 0 2.956678 4.554183 11.266074 20 6 0 0.131279 6.408428 8.709584 21 6 0 -0.109220 6.303607 10.089683 22 6 0 0.810378 5.696314 10.929928 23 6 0 2.005088 5.180302 10.403465 24 6 0 2.260476 5.284616 9.028553 25 6 0 1.331884 5.892902 8.196266 26 6 0 0.083018 9.641044 2.706265 27 6 0 1.204493 9.272169 1.956151 28 6 0 1.311482 9.667523 0.633803 29 6 0 0.346887 10.426612 -0.006222 30 6 0 -0.775394 10.802553 0.726987 31 6 0 -0.881269 10.407950 2.049792 32 1 0 3.931676 12.134190 6.140509 33 1 0 0.811914 12.632935 3.424433 34 1 0 0.942196 7.992762 5.323279 35 1 0 -2.199251 8.995218 4.179569 36 1 0 -2.698050 7.160343 9.021546 37 1 0 -1.016378 6.710299 10.518611 38 1 0 0.613219 5.624995 11.992116 39 1 0 3.181212 4.888485 8.618931 40 1 0 1.531776 5.965791 7.135839 41 1 0 1.983350 8.678799 2.412554 42 1 0 0.468224 10.714842 -1.042200 43 1 0 -1.564838 11.395540 0.283185 44 1 0 -0.945504 11.106178 4.829549 45 1 0 -0.220368 10.159258 6.131866 46 1 0 -0.533293 6.479226 3.637782 47 1 0 -2.302199 6.550759 3.674558 48 1 0 -1.411243 7.429968 2.427057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956960 0.000000 3 F 8.755388 5.440496 0.000000 4 O 4.660896 4.274954 4.802304 0.000000 5 N 5.444485 3.917477 5.656654 2.895248 0.000000 6 N 5.943827 5.239279 6.306521 3.198348 1.360312 7 N 7.629239 5.356004 5.776315 4.582222 2.195810 8 N 2.563395 5.330771 7.442630 2.802328 4.469766 9 N 9.364829 12.795272 13.188743 9.069962 10.341141 10 C 7.221774 5.895015 6.320853 4.183694 2.096430 11 C 6.596156 4.042537 5.322487 3.860284 1.349469 12 C 4.077981 3.054686 5.863430 2.437371 1.455564 13 C 4.047677 2.905755 4.899655 1.416212 2.529837 14 C 2.858975 3.032946 5.909371 2.456706 3.876842 15 C 3.742039 3.799949 5.634458 3.011012 5.111766 16 C 1.750118 4.278448 7.191801 2.951721 4.304867 17 C 1.725069 6.399681 9.565304 5.007475 5.961719 18 C 2.554233 6.425230 8.816640 4.114330 5.425426 19 C 8.211295 11.682573 12.293377 8.040389 9.340927 20 C 3.998204 7.720793 9.514339 4.798917 6.170648 21 C 4.714811 8.830872 10.882048 6.129993 7.183936 22 C 6.090691 10.060585 11.678598 7.020493 8.111180 23 C 6.787396 10.321762 11.254254 6.825732 8.163513 24 C 6.318329 9.395640 9.938350 5.660665 7.287492 25 C 5.002410 8.067983 8.998467 4.517827 6.244070 26 C 5.290886 2.385655 3.639111 2.370363 3.053692 27 C 6.452387 3.635091 2.356316 2.655450 3.705638 28 C 7.620952 4.080762 1.359736 4.038702 4.721281 29 C 7.878197 3.624810 2.360454 4.960948 5.198460 30 C 6.963910 2.348056 3.618466 4.813759 4.752994 31 C 5.643559 1.368003 4.072887 3.701940 3.717419 32 H 8.008571 6.970477 6.992168 4.924529 3.137000 33 H 6.784010 3.425926 5.090692 4.321385 2.139810 34 H 4.135822 4.825014 5.735058 0.975404 3.311115 35 H 2.835154 2.325829 6.276981 3.369344 4.121875 36 H 2.453127 7.303326 10.642160 6.067425 6.871194 37 H 4.438508 8.853194 11.421609 6.635443 7.432933 38 H 6.782403 10.928261 12.730478 8.041945 8.963388 39 H 7.141707 9.823895 9.766380 5.840716 7.609783 40 H 4.952194 7.435446 7.980757 3.662573 5.728492 41 H 6.590871 4.525857 2.588516 2.255132 3.821660 42 H 8.910778 4.509171 2.602572 6.002508 6.165726 43 H 7.406151 2.555100 4.515811 5.782968 5.478111 44 H 4.114456 2.368731 6.208678 3.375625 2.076036 45 H 3.487620 3.892726 6.789938 2.722796 2.046256 46 H 4.242466 4.655497 5.505796 2.704907 5.278952 47 H 3.488733 4.366655 6.614501 3.991295 6.001719 48 H 4.631274 3.437842 4.931421 3.410860 5.310074 6 7 8 9 10 6 N 0.000000 7 N 2.260437 0.000000 8 N 4.574483 6.543315 0.000000 9 N 9.401907 11.509855 7.644324 0.000000 10 C 1.321600 1.361994 5.869996 10.216040 0.000000 11 C 2.208977 1.323309 5.758522 11.535088 2.097700 12 C 2.453065 3.617355 3.434174 10.154961 3.494894 13 C 3.374337 4.466969 3.014353 10.080232 4.370987 14 C 4.678696 5.946062 2.488665 10.074272 5.800921 15 C 5.858158 7.022187 3.186702 10.382654 6.910463 16 C 4.779576 6.482097 1.302595 8.904622 6.052557 17 C 6.078206 8.079709 2.309148 7.764054 7.393314 18 C 5.353459 7.466299 1.384355 6.867478 6.661580 19 C 8.467496 10.625780 6.504763 1.156531 9.360515 20 C 5.786116 8.012597 2.472093 5.394069 7.017074 21 C 6.704998 8.957091 3.747533 4.828870 7.894468 22 C 7.453657 9.709709 4.893852 3.506063 8.543278 23 C 7.401498 9.615054 5.107767 2.585391 8.405045 24 C 6.577358 8.739534 4.263970 3.507424 7.582671 25 C 5.720905 7.901052 2.880084 4.831388 6.849741 26 C 4.108320 4.439324 4.470412 11.414465 4.749874 27 C 4.501535 4.581107 5.220071 11.568864 4.907362 28 C 5.580924 5.163050 6.564325 12.877012 5.754224 29 C 6.264706 5.605485 7.250103 13.979605 6.410422 30 C 5.989115 5.484521 6.736100 13.863419 6.289483 31 C 4.977030 4.918461 5.415619 12.649161 5.505444 32 H 2.101202 2.154267 6.502065 9.968694 1.079471 33 H 3.237995 2.146009 6.237096 12.456138 3.153901 34 H 3.384709 5.133287 1.957946 8.211686 4.524698 35 H 5.118627 6.150219 3.324162 10.963875 6.178734 36 H 6.927054 8.949915 3.351766 7.721706 8.224561 37 H 7.055802 9.267748 4.091137 5.628091 8.266462 38 H 8.279774 10.524236 5.850329 3.490030 9.339453 39 H 6.842293 8.894152 4.898838 3.492973 7.735517 40 H 5.301069 7.369711 2.532289 5.640648 6.406633 41 H 4.305283 4.659782 4.962239 10.758285 4.729691 42 H 7.209481 6.332442 8.319398 14.975376 7.234866 43 H 6.774080 6.139365 7.497943 14.780402 7.041924 44 H 3.259013 3.965321 4.123131 11.071223 4.122286 45 H 2.518581 4.189965 2.824656 9.325295 3.751541 46 H 5.813480 7.106064 3.015493 9.664293 6.854727 47 H 6.741282 7.993378 3.475027 10.551660 7.853933 48 H 6.198581 7.030202 4.195141 11.349315 7.112330 11 12 13 14 15 11 C 0.000000 12 C 2.538876 0.000000 13 C 3.414501 1.562312 0.000000 14 C 4.824135 2.552821 1.575641 0.000000 15 C 5.943521 3.942723 2.589342 1.542367 0.000000 16 C 5.490866 2.989004 2.542025 1.510713 2.495391 17 C 7.252753 4.811035 4.845622 3.930586 4.698980 18 C 6.760336 4.441604 4.314064 3.688078 4.369545 19 C 10.569135 9.080399 9.001030 8.948973 9.287925 20 C 7.513416 5.445003 5.337567 4.953927 5.500016 21 C 8.524778 6.506381 6.594517 6.173318 6.788825 22 C 9.426242 7.595389 7.665514 7.372451 7.905123 23 C 9.436275 7.786140 7.699557 7.572132 7.959930 24 C 8.533411 6.926069 6.657560 6.621346 6.899710 25 C 7.531106 5.714545 5.395501 5.256855 5.590604 26 C 3.345237 2.539976 1.532893 2.557639 3.017021 27 C 3.783510 3.608108 2.543950 3.645232 3.697924 28 C 4.448744 4.750801 3.816278 4.789060 4.675564 29 C 4.752628 5.123779 4.369058 5.151918 5.103750 30 C 4.403959 4.435148 3.864945 4.448010 4.631501 31 C 3.701889 3.147974 2.576623 3.151964 3.614531 32 H 3.139802 4.480118 5.304708 6.714237 7.782644 33 H 1.078642 2.877044 3.598540 4.884050 5.932988 34 H 4.464805 2.702426 1.945410 2.489735 3.104035 35 H 4.916475 2.730230 2.171179 1.090935 2.152659 36 H 8.156580 5.757960 5.898753 4.963202 5.697445 37 H 8.765476 6.664350 6.891317 6.344768 7.066169 38 H 10.269552 8.460209 8.628473 8.302282 8.878867 39 H 8.780672 7.374231 6.990750 7.091603 7.240271 40 H 6.963056 5.211347 4.670675 4.632807 4.829306 41 H 4.075801 3.843953 2.736291 3.886521 3.867807 42 H 5.584116 6.170804 5.450919 6.200414 6.062802 43 H 5.041709 5.116446 4.712828 5.120753 5.333046 44 H 2.739210 1.089288 2.194341 2.808471 4.228100 45 H 3.311747 1.088477 2.179432 2.737636 4.200017 46 H 6.168032 4.278126 2.834195 2.183473 1.090839 47 H 6.878903 4.722162 3.533225 2.172681 1.091809 48 H 5.919199 4.259321 2.851698 2.182235 1.091072 16 17 18 19 20 16 C 0.000000 17 C 2.443107 0.000000 18 C 2.237647 1.371084 0.000000 19 C 7.757375 6.621295 5.710955 0.000000 20 C 3.607207 2.539353 1.473491 4.237541 0.000000 21 C 4.739041 3.029643 2.508065 3.720768 1.404813 22 C 5.995669 4.409807 3.781378 2.454397 2.428623 23 C 6.344885 5.217510 4.282105 1.428861 2.808681 24 C 5.556295 4.954817 3.773510 2.454533 2.428616 25 C 4.170649 3.774444 2.494720 3.722344 1.403822 26 C 3.892497 6.284051 5.803083 10.363610 6.818503 27 C 4.897056 7.270986 6.592447 10.583204 7.413613 28 C 6.149069 8.561615 7.941094 11.912099 8.788220 29 C 6.612040 9.035296 8.601309 12.975404 9.599873 30 C 5.910409 8.269572 8.020059 12.807922 9.157087 31 C 4.571664 6.910082 6.672029 11.573085 7.834173 32 H 6.844631 7.995215 7.182953 9.202095 7.336724 33 H 5.761739 7.666758 7.298505 11.461133 8.193935 34 H 2.450240 4.215566 3.209034 7.155332 3.825540 35 H 2.116735 4.263981 4.338180 9.824712 5.713483 36 H 3.499053 1.078019 2.213935 6.618605 2.944112 37 H 4.850510 2.738712 2.734420 4.581781 2.163520 38 H 6.881577 5.067476 4.651627 2.676860 3.408967 39 H 6.193143 5.892690 4.640091 2.677600 3.408891 40 H 3.792942 4.051091 2.697682 4.591495 2.152671 41 H 4.912423 7.166206 6.311496 9.815531 6.945310 42 H 7.673851 10.099859 9.674167 13.987127 10.665647 43 H 6.557276 8.834125 8.724956 13.706645 9.937419 44 H 3.383244 5.139527 5.042031 9.979205 6.187325 45 H 2.574046 3.950917 3.597136 8.238360 4.564757 46 H 2.786734 4.831385 4.220868 8.606773 5.115647 47 H 2.699059 4.504600 4.409736 9.448452 5.594065 48 H 3.448761 5.729673 5.425497 10.270205 6.549280 21 22 23 24 25 21 C 0.000000 22 C 1.385812 0.000000 23 C 2.414657 1.403839 0.000000 24 C 2.789229 2.426418 1.402316 0.000000 25 C 2.414640 2.789896 2.415104 1.387442 0.000000 26 C 8.104956 9.149786 9.101619 7.980671 6.763753 27 C 8.757428 9.668026 9.420268 8.187462 7.097514 28 C 10.136468 11.046800 10.773233 9.517472 8.452161 29 C 10.914876 11.924341 11.774336 10.570199 9.423670 30 C 10.408861 11.519043 11.531480 10.420179 9.183432 31 C 9.059887 10.194018 10.268555 9.209898 7.941213 32 H 8.119145 8.609720 8.380996 7.619080 7.066734 33 H 9.237664 10.220037 10.279703 9.354265 8.274587 34 H 5.165010 6.060161 5.903216 4.775036 3.579849 35 H 6.822203 8.093700 8.424188 7.561110 6.182810 36 H 2.928644 4.253747 5.286754 5.301451 4.304400 37 H 1.082734 2.129409 3.388717 3.871772 3.402316 38 H 2.145154 1.082683 2.158440 3.407642 3.872561 39 H 3.872031 3.407953 2.157079 1.082804 2.146511 40 H 3.395907 3.871452 3.393877 2.139478 1.081562 41 H 8.304137 9.100370 8.723223 7.441015 6.452670 42 H 11.987963 12.985936 12.806105 11.581001 10.456877 43 H 11.145134 12.307557 12.401356 11.333925 10.064138 44 H 7.171686 8.340526 8.653933 7.861331 6.610562 45 H 5.526546 6.633377 6.927425 6.189306 4.987286 46 H 6.468208 7.456125 7.342007 6.188105 4.960085 47 H 6.784105 7.940945 8.106113 7.147474 5.838252 48 H 7.853649 8.957676 8.964118 7.852630 6.570472 26 27 28 29 30 26 C 0.000000 27 C 1.398729 0.000000 28 C 2.409340 1.384325 0.000000 29 C 2.836252 2.432927 1.384302 0.000000 30 C 2.450207 2.787987 2.377400 1.392280 0.000000 31 C 1.396049 2.376798 2.713192 2.394976 1.384461 32 H 5.729047 5.756522 6.578273 7.317707 7.296300 33 H 3.162034 3.688457 4.102542 4.105302 3.625749 34 H 3.209951 3.611542 4.993234 5.889109 5.654286 35 H 2.792216 4.075016 5.034848 5.104170 4.148994 36 H 7.332871 8.343228 9.628942 10.071780 9.260778 37 H 8.416097 9.209297 10.577028 11.244624 10.615108 38 H 10.130983 10.694488 12.076460 12.926198 12.475516 39 H 8.194220 8.216857 9.491963 10.634731 10.626086 40 H 5.935277 6.153732 7.485173 8.503642 8.354082 41 H 2.150219 1.080283 2.143114 3.403430 3.868092 42 H 3.918215 3.407859 2.148708 1.082150 2.164325 43 H 3.415406 3.869975 3.373750 2.162700 1.082504 44 H 2.777194 4.030196 4.976745 5.051412 4.117297 45 H 3.477835 4.500416 5.728618 6.170039 5.471252 46 H 3.353306 3.694362 4.753138 5.443835 5.217518 47 H 4.022029 4.759820 5.658542 5.965571 5.394169 48 H 2.683213 3.233810 3.954193 4.241668 3.829997 31 32 33 34 35 31 C 0.000000 32 H 6.548153 0.000000 33 H 3.115616 4.166381 0.000000 34 H 4.458013 5.172648 5.015356 0.000000 35 H 2.875559 7.161473 4.782293 3.490227 0.000000 36 H 7.902722 8.774554 8.578857 5.255615 5.201953 37 H 9.241849 8.548076 9.420595 5.698437 6.841308 38 H 11.133732 9.360720 11.070496 7.084344 8.961267 39 H 9.493252 7.694545 9.621480 5.050846 8.094602 40 H 7.171014 6.693231 7.664433 2.782371 5.642475 41 H 3.365650 5.443653 4.246334 3.166539 4.551550 42 H 3.387584 8.099467 4.873194 6.939286 6.110597 43 H 2.136235 8.066320 4.128866 6.577740 4.620155 44 H 2.866827 5.153863 2.719164 3.674308 2.539785 45 H 4.142701 4.597815 3.809839 2.588256 3.013707 46 H 4.251785 7.627465 6.302637 2.703472 3.065806 47 H 4.420049 8.724496 6.837626 3.914557 2.498202 48 H 3.048210 8.029086 5.745263 3.774058 2.478360 36 37 38 39 40 36 H 0.000000 37 H 2.296032 0.000000 38 H 4.705963 2.450447 0.000000 39 H 6.315786 4.954548 4.302954 0.000000 40 H 4.782706 4.300061 4.954121 2.465925 0.000000 41 H 8.240145 8.864621 10.147462 7.370242 5.465688 42 H 11.132778 12.324477 13.993605 11.603628 9.516562 43 H 9.776503 11.270147 13.234130 11.591005 9.275239 44 H 6.017797 7.189868 9.152888 8.369522 6.154630 45 H 4.845890 5.636708 7.456336 6.748132 4.654367 46 H 5.842518 6.901635 8.475796 6.414036 4.094452 47 H 5.396163 6.965619 8.862194 7.568208 5.198271 48 H 6.724274 8.133086 9.942170 8.117209 5.742630 41 42 43 44 45 41 H 0.000000 42 H 4.286771 0.000000 43 H 4.950205 2.520583 0.000000 44 H 4.506907 6.052206 4.597469 0.000000 45 H 4.569618 7.228420 6.127239 1.765931 0.000000 46 H 3.559887 6.391064 6.040492 4.795718 4.456569 47 H 4.948448 6.874782 5.959615 4.891469 4.836698 48 H 3.617049 5.134056 4.510603 4.416266 4.753191 46 47 48 46 H 0.000000 47 H 1.770734 0.000000 48 H 1.772162 1.767221 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): 0.2259576 0.0706267 0.0648470 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 3100.9831025939 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.31D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-91077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2283 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2856 1753. Error on total polarization charges = 0.01796 SCF Done: E(RB3LYP) = -1795.82166280 A.U. after 1 cycles NFock= 1 Conv=0.66D-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 0.12994769D+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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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= 4.45D+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= 1.10D+02 1.62D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.89D+00 1.16D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.20D-02 6.88D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.76D-05 3.05D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 7.39D-08 1.95D-05. 74 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.14D-10 1.09D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.68D-13 5.11D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 8.86D-14 1.88D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 8.58D-14 1.40D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.01D-13 2.02D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 6.71D-14 1.56D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 1.15D-13 1.72D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 1.07D-13 1.75D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 1.91D-13 1.93D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 5.65D-14 1.22D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 7.24D-14 1.37D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.80D-13 2.03D-08. 3 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 5.50D-14 1.21D-08. 3 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 6.72D-14 1.31D-08. 3 vectors produced by pass 20 Test12= 7.80D-14 1.00D-09 XBig12= 8.97D-14 1.37D-08. 3 vectors produced by pass 21 Test12= 7.80D-14 1.00D-09 XBig12= 7.01D-14 1.16D-08. 3 vectors produced by pass 22 Test12= 7.80D-14 1.00D-09 XBig12= 2.94D-14 7.62D-09. 3 vectors produced by pass 23 Test12= 7.80D-14 1.00D-09 XBig12= 4.78D-14 1.03D-08. 3 vectors produced by pass 24 Test12= 7.80D-14 1.00D-09 XBig12= 1.09D-13 1.97D-08. 3 vectors produced by pass 25 Test12= 7.80D-14 1.00D-09 XBig12= 2.59D-14 7.88D-09. 3 vectors produced by pass 26 Test12= 7.80D-14 1.00D-09 XBig12= 4.30D-14 1.19D-08. 3 vectors produced by pass 27 Test12= 7.80D-14 1.00D-09 XBig12= 7.85D-14 1.25D-08. 3 vectors produced by pass 28 Test12= 7.80D-14 1.00D-09 XBig12= 1.90D-14 7.85D-09. 3 vectors produced by pass 29 Test12= 7.80D-14 1.00D-09 XBig12= 3.87D-14 1.10D-08. 3 vectors produced by pass 30 Test12= 7.80D-14 1.00D-09 XBig12= 5.73D-14 1.13D-08. 3 vectors produced by pass 31 Test12= 7.80D-14 1.00D-09 XBig12= 1.43D-14 6.73D-09. 3 vectors produced by pass 32 Test12= 7.80D-14 1.00D-09 XBig12= 4.52D-14 1.11D-08. 3 vectors produced by pass 33 Test12= 7.80D-14 1.00D-09 XBig12= 2.09D-14 7.87D-09. 3 vectors produced by pass 34 Test12= 7.80D-14 1.00D-09 XBig12= 5.11D-14 1.14D-08. 3 vectors produced by pass 35 Test12= 7.80D-14 1.00D-09 XBig12= 9.72D-14 1.77D-08. 3 vectors produced by pass 36 Test12= 7.80D-14 1.00D-09 XBig12= 5.54D-14 1.17D-08. 3 vectors produced by pass 37 Test12= 7.80D-14 1.00D-09 XBig12= 4.66D-14 9.28D-09. 3 vectors produced by pass 38 Test12= 7.80D-14 1.00D-09 XBig12= 4.53D-14 9.61D-09. 3 vectors produced by pass 39 Test12= 7.80D-14 1.00D-09 XBig12= 5.14D-14 9.64D-09. 3 vectors produced by pass 40 Test12= 7.80D-14 1.00D-09 XBig12= 4.98D-14 1.04D-08. 3 vectors produced by pass 41 Test12= 7.80D-14 1.00D-09 XBig12= 3.23D-14 8.79D-09. 3 vectors produced by pass 42 Test12= 7.80D-14 1.00D-09 XBig12= 5.55D-14 9.31D-09. 3 vectors produced by pass 43 Test12= 7.80D-14 1.00D-09 XBig12= 4.05D-14 8.96D-09. 3 vectors produced by pass 44 Test12= 7.80D-14 1.00D-09 XBig12= 1.76D-14 5.51D-09. 3 vectors produced by pass 45 Test12= 7.80D-14 1.00D-09 XBig12= 4.01D-14 1.03D-08. 3 vectors produced by pass 46 Test12= 7.80D-14 1.00D-09 XBig12= 4.05D-14 1.08D-08. 3 vectors produced by pass 47 Test12= 7.80D-14 1.00D-09 XBig12= 5.04D-14 1.10D-08. 3 vectors produced by pass 48 Test12= 7.80D-14 1.00D-09 XBig12= 1.58D-14 7.57D-09. 3 vectors produced by pass 49 Test12= 7.80D-14 1.00D-09 XBig12= 5.00D-14 9.81D-09. 3 vectors produced by pass 50 Test12= 7.80D-14 1.00D-09 XBig12= 3.66D-14 8.43D-09. 3 vectors produced by pass 51 Test12= 7.80D-14 1.00D-09 XBig12= 4.71D-14 1.06D-08. 3 vectors produced by pass 52 Test12= 7.80D-14 1.00D-09 XBig12= 3.39D-14 9.31D-09. 3 vectors produced by pass 53 Test12= 7.80D-14 1.00D-09 XBig12= 2.30D-14 5.79D-09. 3 vectors produced by pass 54 Test12= 7.80D-14 1.00D-09 XBig12= 4.40D-14 9.84D-09. 3 vectors produced by pass 55 Test12= 7.80D-14 1.00D-09 XBig12= 5.43D-14 1.04D-08. 3 vectors produced by pass 56 Test12= 7.80D-14 1.00D-09 XBig12= 7.43D-14 1.20D-08. 3 vectors produced by pass 57 Test12= 7.80D-14 1.00D-09 XBig12= 4.04D-14 9.05D-09. 3 vectors produced by pass 58 Test12= 7.80D-14 1.00D-09 XBig12= 4.57D-14 9.84D-09. 3 vectors produced by pass 59 Test12= 7.80D-14 1.00D-09 XBig12= 4.58D-14 8.88D-09. 3 vectors produced by pass 60 Test12= 7.80D-14 1.00D-09 XBig12= 4.65D-14 8.61D-09. 3 vectors produced by pass 61 Test12= 7.80D-14 1.00D-09 XBig12= 7.35D-14 1.50D-08. 3 vectors produced by pass 62 Test12= 7.80D-14 1.00D-09 XBig12= 2.15D-14 8.40D-09. 3 vectors produced by pass 63 Test12= 7.80D-14 1.00D-09 XBig12= 4.00D-14 1.06D-08. 3 vectors produced by pass 64 Test12= 7.80D-14 1.00D-09 XBig12= 2.81D-14 6.54D-09. 3 vectors produced by pass 65 Test12= 7.80D-14 1.00D-09 XBig12= 3.59D-14 7.68D-09. 3 vectors produced by pass 66 Test12= 7.80D-14 1.00D-09 XBig12= 7.93D-14 1.32D-08. 3 vectors produced by pass 67 Test12= 7.80D-14 1.00D-09 XBig12= 3.42D-14 1.05D-08. 3 vectors produced by pass 68 Test12= 7.80D-14 1.00D-09 XBig12= 4.41D-14 9.88D-09. 3 vectors produced by pass 69 Test12= 7.80D-14 1.00D-09 XBig12= 4.95D-14 1.07D-08. 3 vectors produced by pass 70 Test12= 7.80D-14 1.00D-09 XBig12= 2.71D-14 1.03D-08. 3 vectors produced by pass 71 Test12= 7.80D-14 1.00D-09 XBig12= 5.91D-14 1.04D-08. 3 vectors produced by pass 72 Test12= 7.80D-14 1.00D-09 XBig12= 2.30D-14 7.34D-09. 3 vectors produced by pass 73 Test12= 7.80D-14 1.00D-09 XBig12= 4.86D-14 8.78D-09. 3 vectors produced by pass 74 Test12= 7.80D-14 1.00D-09 XBig12= 1.90D-14 5.94D-09. 3 vectors produced by pass 75 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-14 1.18D-08. 3 vectors produced by pass 76 Test12= 7.80D-14 1.00D-09 XBig12= 3.97D-14 8.68D-09. 3 vectors produced by pass 77 Test12= 7.80D-14 1.00D-09 XBig12= 5.89D-14 1.23D-08. 3 vectors produced by pass 78 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 8.32D-09. 3 vectors produced by pass 79 Test12= 7.80D-14 1.00D-09 XBig12= 6.00D-14 1.09D-08. 3 vectors produced by pass 80 Test12= 7.80D-14 1.00D-09 XBig12= 2.44D-14 8.70D-09. 3 vectors produced by pass 81 Test12= 7.80D-14 1.00D-09 XBig12= 5.33D-14 1.15D-08. 3 vectors produced by pass 82 Test12= 7.80D-14 1.00D-09 XBig12= 4.83D-14 9.61D-09. 3 vectors produced by pass 83 Test12= 7.80D-14 1.00D-09 XBig12= 5.63D-14 1.04D-08. 3 vectors produced by pass 84 Test12= 7.80D-14 1.00D-09 XBig12= 4.13D-14 8.10D-09. 3 vectors produced by pass 85 Test12= 7.80D-14 1.00D-09 XBig12= 2.28D-14 6.47D-09. 3 vectors produced by pass 86 Test12= 7.80D-14 1.00D-09 XBig12= 3.37D-14 7.15D-09. 3 vectors produced by pass 87 Test12= 7.80D-14 1.00D-09 XBig12= 6.56D-14 1.23D-08. 3 vectors produced by pass 88 Test12= 7.80D-14 1.00D-09 XBig12= 2.63D-14 7.28D-09. 3 vectors produced by pass 89 Test12= 7.80D-14 1.00D-09 XBig12= 9.87D-14 1.51D-08. 3 vectors produced by pass 90 Test12= 7.80D-14 1.00D-09 XBig12= 2.92D-14 7.84D-09. 3 vectors produced by pass 91 Test12= 7.80D-14 1.00D-09 XBig12= 3.05D-14 7.55D-09. 3 vectors produced by pass 92 Test12= 7.80D-14 1.00D-09 XBig12= 5.50D-14 9.66D-09. 3 vectors produced by pass 93 Test12= 7.80D-14 1.00D-09 XBig12= 3.54D-14 9.72D-09. 3 vectors produced by pass 94 Test12= 7.80D-14 1.00D-09 XBig12= 4.15D-14 8.24D-09. 3 vectors produced by pass 95 Test12= 7.80D-14 1.00D-09 XBig12= 2.48D-14 7.23D-09. 3 vectors produced by pass 96 Test12= 7.80D-14 1.00D-09 XBig12= 3.96D-14 9.09D-09. 3 vectors produced by pass 97 Test12= 7.80D-14 1.00D-09 XBig12= 4.22D-14 9.38D-09. 3 vectors produced by pass 98 Test12= 7.80D-14 1.00D-09 XBig12= 2.61D-14 6.58D-09. 3 vectors produced by pass 99 Test12= 7.80D-14 1.00D-09 XBig12= 2.47D-14 6.60D-09. 3 vectors produced by pass100 Test12= 7.80D-14 1.00D-09 XBig12= 6.48D-14 1.17D-08. 3 vectors produced by pass101 Test12= 7.80D-14 1.00D-09 XBig12= 3.40D-14 8.06D-09. 3 vectors produced by pass102 Test12= 7.80D-14 1.00D-09 XBig12= 5.91D-14 9.97D-09. 3 vectors produced by pass103 Test12= 7.80D-14 1.00D-09 XBig12= 5.39D-14 9.71D-09. 3 vectors produced by pass104 Test12= 7.80D-14 1.00D-09 XBig12= 4.97D-14 8.93D-09. 2 vectors produced by pass105 Test12= 7.80D-14 1.00D-09 XBig12= 1.32D-14 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 1234 with 147 vectors. Isotropic polarizability for W= 0.000000 405.28 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 -- -88.90787 -24.71145 -24.70212 -19.13514 -14.41263 Alpha occ. eigenvalues -- -14.34852 -14.34339 -14.32753 -14.31714 -10.28059 Alpha occ. eigenvalues -- -10.27586 -10.27513 -10.26700 -10.24798 -10.23953 Alpha occ. eigenvalues -- -10.23488 -10.23145 -10.22754 -10.22684 -10.22594 Alpha occ. eigenvalues -- -10.22017 -10.21845 -10.21835 -10.20935 -10.20857 Alpha occ. eigenvalues -- -10.20625 -10.20435 -10.20281 -10.20071 -10.19968 Alpha occ. eigenvalues -- -10.17737 -7.99404 -5.95667 -5.95297 -5.95040 Alpha occ. eigenvalues -- -1.24801 -1.23953 -1.09282 -1.05145 -0.99719 Alpha occ. eigenvalues -- -0.92955 -0.91864 -0.89572 -0.89354 -0.85862 Alpha occ. eigenvalues -- -0.83943 -0.82706 -0.81481 -0.79281 -0.77983 Alpha occ. eigenvalues -- -0.77391 -0.75615 -0.74583 -0.68985 -0.67571 Alpha occ. eigenvalues -- -0.66023 -0.65042 -0.64248 -0.63891 -0.62233 Alpha occ. eigenvalues -- -0.60928 -0.60708 -0.57703 -0.57530 -0.56148 Alpha occ. eigenvalues -- -0.55367 -0.55139 -0.53715 -0.53185 -0.51292 Alpha occ. eigenvalues -- -0.50495 -0.49673 -0.49528 -0.48680 -0.48192 Alpha occ. eigenvalues -- -0.47648 -0.47419 -0.46514 -0.45829 -0.45757 Alpha occ. eigenvalues -- -0.45072 -0.44884 -0.44567 -0.44291 -0.43829 Alpha occ. eigenvalues -- -0.43203 -0.42207 -0.41770 -0.41656 -0.40490 Alpha occ. eigenvalues -- -0.39951 -0.39367 -0.39193 -0.38574 -0.38197 Alpha occ. eigenvalues -- -0.37780 -0.37606 -0.36808 -0.36749 -0.35677 Alpha occ. eigenvalues -- -0.35141 -0.34570 -0.31627 -0.31473 -0.30429 Alpha occ. eigenvalues -- -0.30272 -0.30021 -0.29526 -0.28595 -0.28302 Alpha occ. eigenvalues -- -0.27608 -0.26350 -0.24755 Alpha virt. eigenvalues -- -0.08266 -0.05465 -0.04456 -0.03573 -0.02665 Alpha virt. eigenvalues -- -0.01856 -0.01614 -0.01017 -0.00176 0.00210 Alpha virt. eigenvalues -- 0.00550 0.00719 0.00938 0.01236 0.01379 Alpha virt. eigenvalues -- 0.01921 0.02219 0.02313 0.02520 0.02683 Alpha virt. eigenvalues -- 0.02936 0.03332 0.03974 0.04180 0.04397 Alpha virt. eigenvalues -- 0.05070 0.05084 0.05301 0.05540 0.06005 Alpha virt. eigenvalues -- 0.06119 0.06424 0.07006 0.07199 0.07324 Alpha virt. eigenvalues -- 0.07649 0.07888 0.08064 0.08286 0.08685 Alpha virt. eigenvalues -- 0.08898 0.09051 0.09657 0.09767 0.09941 Alpha virt. eigenvalues -- 0.10150 0.10316 0.10503 0.10596 0.10853 Alpha virt. eigenvalues -- 0.11127 0.11472 0.11659 0.11954 0.12101 Alpha virt. eigenvalues -- 0.12390 0.12504 0.12602 0.12723 0.12831 Alpha virt. eigenvalues -- 0.12948 0.13137 0.13284 0.13400 0.13610 Alpha virt. eigenvalues -- 0.13869 0.14046 0.14198 0.14399 0.14718 Alpha virt. eigenvalues -- 0.14833 0.14989 0.15297 0.15474 0.15709 Alpha virt. eigenvalues -- 0.15834 0.16109 0.16183 0.16394 0.16644 Alpha virt. eigenvalues -- 0.16952 0.17160 0.17282 0.17552 0.17870 Alpha virt. eigenvalues -- 0.18235 0.18436 0.18562 0.18603 0.18750 Alpha virt. eigenvalues -- 0.19008 0.19296 0.19689 0.19728 0.20139 Alpha virt. eigenvalues -- 0.20395 0.20455 0.20688 0.20885 0.21041 Alpha virt. eigenvalues -- 0.21692 0.21927 0.22063 0.22252 0.22495 Alpha virt. eigenvalues -- 0.22858 0.23104 0.23235 0.23393 0.23614 Alpha virt. eigenvalues -- 0.24259 0.24311 0.24462 0.24619 0.24782 Alpha virt. eigenvalues -- 0.24952 0.25168 0.25411 0.25633 0.25723 Alpha virt. eigenvalues -- 0.26199 0.26225 0.26255 0.26644 0.26876 Alpha virt. eigenvalues -- 0.27011 0.27022 0.27320 0.27560 0.27808 Alpha virt. eigenvalues -- 0.27917 0.28121 0.28291 0.28783 0.29105 Alpha virt. eigenvalues -- 0.29198 0.29407 0.29635 0.30001 0.30185 Alpha virt. eigenvalues -- 0.30638 0.30734 0.30877 0.31165 0.31297 Alpha virt. eigenvalues -- 0.31528 0.31792 0.32174 0.32347 0.32697 Alpha virt. eigenvalues -- 0.33007 0.33151 0.33564 0.33640 0.34325 Alpha virt. eigenvalues -- 0.34499 0.34826 0.35074 0.35275 0.35592 Alpha virt. eigenvalues -- 0.36103 0.36347 0.36526 0.36646 0.37034 Alpha virt. eigenvalues -- 0.37688 0.37897 0.38296 0.38617 0.39091 Alpha virt. eigenvalues -- 0.39247 0.39912 0.40267 0.40891 0.41188 Alpha virt. eigenvalues -- 0.41286 0.41709 0.42415 0.42656 0.42844 Alpha virt. eigenvalues -- 0.43348 0.44165 0.44508 0.44681 0.45232 Alpha virt. eigenvalues -- 0.45491 0.45913 0.46022 0.47018 0.47547 Alpha virt. eigenvalues -- 0.47993 0.48962 0.49034 0.49998 0.50462 Alpha virt. eigenvalues -- 0.51017 0.52014 0.52338 0.53083 0.53677 Alpha virt. eigenvalues -- 0.53964 0.54410 0.54709 0.55025 0.55595 Alpha virt. eigenvalues -- 0.56865 0.56998 0.57264 0.57704 0.58113 Alpha virt. eigenvalues -- 0.58473 0.58674 0.59037 0.59445 0.60000 Alpha virt. eigenvalues -- 0.60095 0.60638 0.61139 0.61485 0.61913 Alpha virt. eigenvalues -- 0.62399 0.62965 0.63099 0.63317 0.63810 Alpha virt. eigenvalues -- 0.64363 0.64520 0.65095 0.65579 0.65900 Alpha virt. eigenvalues -- 0.65946 0.66500 0.66790 0.67206 0.68037 Alpha virt. eigenvalues -- 0.68697 0.68812 0.69251 0.69892 0.70183 Alpha virt. eigenvalues -- 0.70556 0.71095 0.71660 0.72175 0.72418 Alpha virt. eigenvalues -- 0.72577 0.73263 0.73969 0.74400 0.74758 Alpha virt. eigenvalues -- 0.75326 0.76065 0.76201 0.76806 0.76982 Alpha virt. eigenvalues -- 0.77098 0.77840 0.77949 0.78427 0.79058 Alpha virt. eigenvalues -- 0.79638 0.80514 0.80629 0.81069 0.81602 Alpha virt. eigenvalues -- 0.81980 0.82802 0.83260 0.83635 0.84787 Alpha virt. eigenvalues -- 0.84848 0.85247 0.86060 0.86542 0.87348 Alpha virt. eigenvalues -- 0.87880 0.88371 0.88511 0.88636 0.89005 Alpha virt. eigenvalues -- 0.89456 0.89626 0.90308 0.90598 0.91179 Alpha virt. eigenvalues -- 0.91596 0.91946 0.92695 0.93708 0.94092 Alpha virt. eigenvalues -- 0.94210 0.95145 0.95370 0.95577 0.95952 Alpha virt. eigenvalues -- 0.96218 0.97282 0.97564 0.97724 0.98321 Alpha virt. eigenvalues -- 0.99473 0.99604 0.99661 1.00017 1.00407 Alpha virt. eigenvalues -- 1.01181 1.02046 1.02525 1.02906 1.03651 Alpha virt. eigenvalues -- 1.04104 1.04187 1.05050 1.05389 1.05764 Alpha virt. eigenvalues -- 1.06084 1.06658 1.07048 1.07375 1.08027 Alpha virt. eigenvalues -- 1.08843 1.09397 1.10983 1.11471 1.12624 Alpha virt. eigenvalues -- 1.12818 1.13447 1.13848 1.14815 1.15686 Alpha virt. eigenvalues -- 1.17199 1.17887 1.18517 1.19307 1.21970 Alpha virt. eigenvalues -- 1.23027 1.24269 1.25071 1.26523 1.27323 Alpha virt. eigenvalues -- 1.27598 1.28061 1.28697 1.29301 1.30005 Alpha virt. eigenvalues -- 1.30876 1.31492 1.32501 1.33490 1.34211 Alpha virt. eigenvalues -- 1.34339 1.36037 1.36234 1.38770 1.40183 Alpha virt. eigenvalues -- 1.41062 1.42097 1.42951 1.43781 1.44092 Alpha virt. eigenvalues -- 1.45111 1.45369 1.46307 1.46999 1.48032 Alpha virt. eigenvalues -- 1.48508 1.49376 1.50321 1.50680 1.51031 Alpha virt. eigenvalues -- 1.51134 1.51535 1.51807 1.53295 1.53573 Alpha virt. eigenvalues -- 1.54271 1.54844 1.55297 1.55593 1.56872 Alpha virt. eigenvalues -- 1.57157 1.57434 1.57762 1.59199 1.59879 Alpha virt. eigenvalues -- 1.60413 1.61228 1.61427 1.62126 1.62479 Alpha virt. eigenvalues -- 1.62832 1.63498 1.64489 1.65658 1.66500 Alpha virt. eigenvalues -- 1.67121 1.67469 1.68313 1.68618 1.69031 Alpha virt. eigenvalues -- 1.69442 1.69800 1.70283 1.71333 1.71814 Alpha virt. eigenvalues -- 1.72573 1.73096 1.73681 1.74174 1.74571 Alpha virt. eigenvalues -- 1.75578 1.75813 1.76199 1.76892 1.77168 Alpha virt. eigenvalues -- 1.78330 1.79123 1.79636 1.80851 1.81268 Alpha virt. eigenvalues -- 1.82068 1.83280 1.84741 1.86405 1.87290 Alpha virt. eigenvalues -- 1.88346 1.88482 1.90289 1.90727 1.90984 Alpha virt. eigenvalues -- 1.91361 1.91755 1.92515 1.92873 1.94436 Alpha virt. eigenvalues -- 1.94577 1.95463 1.95942 1.96411 1.96534 Alpha virt. eigenvalues -- 1.97615 1.97987 1.98329 1.99444 2.00293 Alpha virt. eigenvalues -- 2.01354 2.02225 2.04634 2.04880 2.05437 Alpha virt. eigenvalues -- 2.05589 2.07454 2.07641 2.08007 2.08758 Alpha virt. eigenvalues -- 2.09186 2.09411 2.09568 2.10535 2.11695 Alpha virt. eigenvalues -- 2.12496 2.13164 2.13939 2.14288 2.15310 Alpha virt. eigenvalues -- 2.17540 2.17975 2.20225 2.20451 2.21750 Alpha virt. eigenvalues -- 2.22254 2.24972 2.26095 2.26793 2.27462 Alpha virt. eigenvalues -- 2.28581 2.29802 2.30818 2.31425 2.33259 Alpha virt. eigenvalues -- 2.33919 2.34766 2.35371 2.36369 2.37853 Alpha virt. eigenvalues -- 2.39794 2.40811 2.41430 2.42890 2.44180 Alpha virt. eigenvalues -- 2.44875 2.45421 2.45624 2.46228 2.47124 Alpha virt. eigenvalues -- 2.50443 2.52808 2.53763 2.55835 2.56854 Alpha virt. eigenvalues -- 2.58996 2.60191 2.60998 2.61212 2.61463 Alpha virt. eigenvalues -- 2.62170 2.63217 2.63291 2.63608 2.64453 Alpha virt. eigenvalues -- 2.65345 2.66185 2.67471 2.67506 2.68699 Alpha virt. eigenvalues -- 2.69504 2.70116 2.70808 2.71188 2.72196 Alpha virt. eigenvalues -- 2.73345 2.73831 2.74822 2.75488 2.75865 Alpha virt. eigenvalues -- 2.76614 2.76826 2.77140 2.78020 2.78406 Alpha virt. eigenvalues -- 2.80208 2.80384 2.80707 2.81745 2.81875 Alpha virt. eigenvalues -- 2.82640 2.82867 2.84097 2.84924 2.85131 Alpha virt. eigenvalues -- 2.86527 2.88121 2.88927 2.90211 2.90451 Alpha virt. eigenvalues -- 2.90757 2.92078 2.92690 2.92935 2.94063 Alpha virt. eigenvalues -- 2.94994 2.96054 2.96827 2.97379 2.98758 Alpha virt. eigenvalues -- 3.00103 3.00866 3.01511 3.02242 3.05223 Alpha virt. eigenvalues -- 3.06265 3.06569 3.07618 3.07996 3.09185 Alpha virt. eigenvalues -- 3.10484 3.13074 3.13635 3.13719 3.16781 Alpha virt. eigenvalues -- 3.17794 3.18967 3.19633 3.19794 3.20649 Alpha virt. eigenvalues -- 3.22989 3.23916 3.25673 3.26830 3.30101 Alpha virt. eigenvalues -- 3.34483 3.36210 3.37418 3.40649 3.42224 Alpha virt. eigenvalues -- 3.43265 3.47051 3.49557 3.52054 3.53711 Alpha virt. eigenvalues -- 3.54160 3.55036 3.57027 3.58159 3.61076 Alpha virt. eigenvalues -- 3.65867 3.67940 3.68704 3.69884 3.74282 Alpha virt. eigenvalues -- 3.77890 3.78883 3.79953 3.80617 3.82057 Alpha virt. eigenvalues -- 3.82720 3.84318 3.85615 3.87951 3.90815 Alpha virt. eigenvalues -- 3.91710 3.94706 3.95016 3.96930 3.97455 Alpha virt. eigenvalues -- 3.97748 3.98697 4.00548 4.01230 4.03271 Alpha virt. eigenvalues -- 4.04929 4.05967 4.07411 4.08829 4.12383 Alpha virt. eigenvalues -- 4.12685 4.15010 4.16882 4.19288 4.20078 Alpha virt. eigenvalues -- 4.22970 4.25132 4.35900 4.46721 4.48062 Alpha virt. eigenvalues -- 4.59764 4.61181 4.64945 4.80777 4.82207 Alpha virt. eigenvalues -- 4.84230 4.85922 4.88137 5.07098 5.09605 Alpha virt. eigenvalues -- 5.21386 5.43833 5.52563 5.72999 6.34082 Alpha virt. eigenvalues -- 6.38654 6.44777 6.51818 6.70652 6.80375 Alpha virt. eigenvalues -- 8.04005 17.30140 17.48759 17.53604 23.55721 Alpha virt. eigenvalues -- 23.58749 23.75210 23.76353 23.84916 23.85516 Alpha virt. eigenvalues -- 23.88065 23.90203 23.92180 23.93496 23.93720 Alpha virt. eigenvalues -- 23.94754 23.99360 24.00657 24.00970 24.04765 Alpha virt. eigenvalues -- 24.07963 24.08247 24.09182 24.15741 24.16915 Alpha virt. eigenvalues -- 24.45177 35.48520 35.53957 35.64145 35.68443 Alpha virt. eigenvalues -- 35.88286 50.01686 66.80064 66.83228 189.22261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.175618 0.000595 0.000007 -0.032838 -0.024199 0.010994 2 F 0.000595 8.996834 0.000136 -0.001182 -0.004196 0.000271 3 F 0.000007 0.000136 9.147699 0.000543 0.000482 0.000081 4 O -0.032838 -0.001182 0.000543 7.881094 0.001810 0.013289 5 N -0.024199 -0.004196 0.000482 0.001810 7.318033 0.101764 6 N 0.010994 0.000271 0.000081 0.013289 0.101764 7.010165 7 N -0.001100 -0.000314 0.000337 -0.003151 0.045683 -0.031809 8 N -0.094298 -0.000348 -0.000024 0.070782 -0.000837 -0.011295 9 N 0.000048 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004547 -0.002165 0.000511 -0.001086 -0.086699 0.209313 11 C 0.014120 0.007962 -0.006105 -0.000219 -0.103058 -0.117944 12 C 0.063528 -0.116555 -0.002662 -0.104907 -0.603216 -0.617473 13 C 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-2.240195 2.976566 29 C -0.000958 -0.017070 -2.766679 -2.240195 12.331283 -4.453997 30 C 0.000074 -2.663967 2.681850 2.976566 -4.453997 19.613164 31 C 0.007070 -0.292553 -1.030723 -6.070240 4.785933 -12.278653 32 H 0.000136 0.001362 0.000793 0.001184 -0.000716 0.000172 33 H 0.000710 -0.053805 -0.026200 -0.008874 0.010314 0.018028 34 H 0.070193 0.396797 -0.128550 -0.138366 0.064143 -0.064046 35 H -0.024023 -0.395796 0.030245 0.012997 0.018811 0.128337 36 H -0.059989 0.002464 -0.000673 -0.000091 0.000017 0.000046 37 H 0.020408 0.000362 0.000112 -0.000015 0.000001 0.000006 38 H 0.021063 -0.000053 0.000003 0.000002 -0.000000 0.000001 39 H 0.003284 -0.000829 0.000152 0.000001 -0.000010 0.000016 40 H 0.363551 -0.011204 0.004283 0.005741 -0.000605 0.000595 41 H 0.001268 -0.014301 0.577373 -0.213012 -0.232770 0.148895 42 H -0.000035 0.097342 -0.118681 -0.231931 0.610547 -0.163231 43 H 0.000084 0.002686 0.088519 0.102456 -0.213594 0.801352 44 H 0.002471 0.055359 -0.006153 -0.017346 0.034783 -0.074219 45 H -0.036336 -0.145368 -0.006142 0.025388 -0.016885 0.022437 46 H 0.006402 -0.062067 0.029171 0.003143 0.004280 -0.011694 47 H -0.004501 0.043780 0.000862 0.009041 -0.001438 -0.003920 48 H -0.003039 0.035752 0.008905 -0.031774 0.003053 0.049813 31 32 33 34 35 36 1 S 0.073870 0.000201 0.003274 0.035635 -0.031686 -0.185278 2 F 0.539699 -0.000039 -0.005249 -0.001642 -0.010425 0.000007 3 F -0.005086 -0.000015 -0.000724 0.001020 0.000147 0.000000 4 O -0.138691 0.000095 0.000147 0.110295 0.031419 -0.000383 5 N -0.018782 0.008948 -0.093679 -0.026331 0.000517 -0.000339 6 N 0.114806 -0.069942 -0.014285 0.050501 -0.006671 0.000135 7 N -0.040803 -0.071561 -0.068782 -0.002144 0.000679 0.000021 8 N -0.106037 -0.000421 0.000918 0.005812 0.025930 0.016362 9 N 0.000000 0.000000 0.000000 0.000024 0.000001 -0.000035 10 C -0.095967 0.440501 0.036811 -0.015535 -0.002159 0.000023 11 C 0.101979 0.017049 0.458167 0.030468 0.001213 -0.000605 12 C -0.486434 -0.008060 0.042716 -0.089071 0.126753 -0.009752 13 C -7.860576 0.010949 -0.034137 -0.301335 -0.315414 -0.002884 14 C -0.998249 0.000509 0.033639 -0.257146 0.423671 -0.016972 15 C -0.499521 0.000470 -0.012704 -0.185424 -0.290133 0.008297 16 C 1.615135 -0.001163 0.011694 -0.015044 -0.048119 0.086255 17 C -0.028876 -0.000282 -0.003752 -0.108688 -0.095786 0.631663 18 C 0.195058 0.000426 0.007131 0.101881 0.316424 -0.230917 19 C -0.000104 0.000030 -0.000010 -0.003949 -0.000429 0.006243 20 C -0.028045 -0.000114 0.000137 0.000688 0.020648 -0.068114 21 C 0.000074 -0.000164 -0.000055 0.009727 0.013011 0.031416 22 C -0.001792 0.000021 -0.000029 -0.003423 0.000107 0.004543 23 C 0.000132 -0.000047 -0.000019 0.027727 -0.001854 0.008682 24 C -0.002870 0.000022 0.000055 -0.018150 -0.011038 0.013621 25 C 0.007070 0.000136 0.000710 0.070193 -0.024023 -0.059989 26 C -0.292553 0.001362 -0.053805 0.396797 -0.395796 0.002464 27 C -1.030723 0.000793 -0.026200 -0.128550 0.030245 -0.000673 28 C -6.070240 0.001184 -0.008874 -0.138366 0.012997 -0.000091 29 C 4.785933 -0.000716 0.010314 0.064143 0.018811 0.000017 30 C -12.278653 0.000172 0.018028 -0.064046 0.128337 0.000046 31 C 29.328713 -0.004784 -0.013234 0.297775 0.073227 0.000568 32 H -0.004784 0.477345 0.000385 -0.002431 -0.000379 0.000001 33 H -0.013234 0.000385 0.497319 0.003549 0.007441 -0.000068 34 H 0.297775 -0.002431 0.003549 0.852313 0.055452 -0.001464 35 H 0.073227 -0.000379 0.007441 0.055452 0.742250 -0.000740 36 H 0.000568 0.000001 -0.000068 -0.001464 -0.000740 0.449915 37 H 0.000160 -0.000007 0.000009 0.000983 -0.000075 -0.014860 38 H -0.000011 0.000002 0.000000 -0.000202 0.000022 0.002591 39 H -0.000045 -0.000029 0.000003 0.002422 0.000159 -0.000440 40 H -0.010163 0.000295 -0.000063 -0.081177 -0.006943 0.001852 41 H 0.033090 0.000458 -0.003267 -0.051000 -0.009510 0.000037 42 H 0.115994 -0.000013 -0.000420 0.000802 -0.000745 0.000000 43 H -0.487312 0.000007 0.000446 -0.001075 -0.001532 -0.000001 44 H 0.274836 -0.000120 -0.020499 0.004515 -0.036093 0.000646 45 H -0.123870 -0.000682 0.003891 -0.002869 0.032016 0.001655 46 H -0.022623 -0.000076 0.000318 0.026582 0.018511 0.000178 47 H -0.028449 0.000022 -0.000378 -0.014302 -0.045205 0.000032 48 H 0.058922 0.000016 -0.001386 -0.008383 -0.006336 0.000420 37 38 39 40 41 42 1 S 0.042303 -0.001641 -0.000063 0.001369 -0.000856 -0.000026 2 F -0.000002 0.000000 -0.000000 0.000053 0.000815 0.001307 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027305 -0.023857 4 O -0.000133 0.000032 0.000117 0.003968 0.009551 -0.000110 5 N -0.000074 0.000018 0.000151 -0.000778 0.003136 0.000217 6 N 0.000063 0.000008 0.000161 -0.003780 -0.010985 0.000361 7 N -0.000010 -0.000000 0.000001 -0.000047 0.001440 -0.000185 8 N 0.000678 -0.000599 -0.001291 0.016032 -0.005275 -0.000002 9 N -0.000010 0.000123 0.001063 -0.000782 -0.000000 0.000000 10 C -0.000021 0.000002 -0.000030 0.001435 -0.004137 0.000008 11 C 0.000185 -0.000001 0.000049 -0.001371 -0.003636 0.000565 12 C 0.000567 -0.000160 0.000911 -0.014272 -0.001160 -0.001845 13 C 0.002757 -0.000029 -0.002504 0.082102 0.049157 0.009987 14 C 0.000393 0.000168 0.002937 -0.020326 -0.019883 -0.003203 15 C -0.001545 0.000100 -0.000719 0.030350 0.023380 0.001654 16 C -0.031271 0.001466 -0.001081 0.012403 0.009236 0.002253 17 C -0.091217 0.023429 -0.001601 0.090849 0.004076 0.000036 18 C 0.028148 -0.014366 -0.003140 -0.031447 -0.007340 0.000010 19 C 0.022588 -0.102153 -0.106564 0.051584 0.000078 -0.000000 20 C -0.028538 0.040507 0.070040 -0.125434 -0.003811 0.000013 21 C 0.395361 -0.020571 0.030267 -0.030145 -0.000490 0.000002 22 C 0.044185 0.293731 0.071440 -0.045868 -0.000299 0.000000 23 C -0.016593 -0.000226 -0.008316 -0.109858 -0.000064 -0.000000 24 C -0.036886 0.058586 0.234389 0.151304 0.001628 -0.000008 25 C 0.020408 0.021063 0.003284 0.363551 0.001268 -0.000035 26 C 0.000362 -0.000053 -0.000829 -0.011204 -0.014301 0.097342 27 C 0.000112 0.000003 0.000152 0.004283 0.577373 -0.118681 28 C -0.000015 0.000002 0.000001 0.005741 -0.213012 -0.231931 29 C 0.000001 -0.000000 -0.000010 -0.000605 -0.232770 0.610547 30 C 0.000006 0.000001 0.000016 0.000595 0.148895 -0.163231 31 C 0.000160 -0.000011 -0.000045 -0.010163 0.033090 0.115994 32 H -0.000007 0.000002 -0.000029 0.000295 0.000458 -0.000013 33 H 0.000009 0.000000 0.000003 -0.000063 -0.003267 -0.000420 34 H 0.000983 -0.000202 0.002422 -0.081177 -0.051000 0.000802 35 H -0.000075 0.000022 0.000159 -0.006943 -0.009510 -0.000745 36 H -0.014860 0.002591 -0.000440 0.001852 0.000037 0.000000 37 H 0.567110 -0.030917 0.004065 -0.008373 0.000011 -0.000000 38 H -0.030917 0.502659 -0.004493 0.004865 -0.000002 0.000000 39 H 0.004065 -0.004493 0.503810 -0.034097 -0.000096 0.000000 40 H -0.008373 0.004865 -0.034097 0.600038 0.003368 -0.000007 41 H 0.000011 -0.000002 -0.000096 0.003368 0.513017 -0.006629 42 H -0.000000 0.000000 0.000000 -0.000007 -0.006629 0.490717 43 H -0.000000 0.000000 -0.000000 0.000014 0.003926 -0.020618 44 H 0.000021 -0.000017 -0.000013 -0.000320 0.002662 0.000162 45 H -0.001637 0.000112 0.000034 -0.003450 -0.002371 -0.000217 46 H 0.000145 -0.000039 0.000435 -0.008738 -0.007223 -0.000055 47 H -0.000235 0.000025 -0.000123 0.004232 0.001786 0.000178 48 H -0.000044 0.000002 -0.000010 0.000640 0.003347 -0.000627 43 44 45 46 47 48 1 S 0.000177 -0.023199 -0.099138 0.012065 -0.027816 -0.016722 2 F -0.015876 -0.017539 -0.001753 -0.002016 0.002348 -0.002888 3 F 0.001657 0.000001 -0.000108 -0.000028 -0.000114 -0.000460 4 O -0.000274 0.009385 -0.003010 0.006200 0.001414 0.000487 5 N -0.001778 -0.080429 0.037961 -0.003780 0.000773 0.001890 6 N -0.000724 0.003157 -0.007249 0.001792 -0.000355 -0.000957 7 N -0.000046 0.002580 0.007447 -0.000002 0.000043 0.000228 8 N -0.000100 -0.002019 0.008552 0.018826 -0.010208 0.016430 9 N -0.000000 -0.000000 -0.000003 0.000003 -0.000000 0.000000 10 C -0.000133 -0.022511 -0.009554 -0.000619 0.000255 0.000017 11 C 0.003119 -0.026696 0.030180 0.001197 -0.001104 -0.005281 12 C -0.005428 0.407072 0.467614 0.006523 -0.016713 -0.026669 13 C 0.018784 -0.047728 -0.196518 -0.114632 0.029237 -0.077223 14 C -0.006101 -0.189443 0.170286 0.070984 -0.077519 -0.131188 15 C 0.003624 0.032651 -0.046381 0.387383 0.503380 0.466553 16 C -0.012406 0.095165 -0.017817 -0.041894 0.040019 -0.012985 17 C 0.000066 0.037304 0.099611 -0.025677 0.045484 0.008220 18 C -0.000874 -0.109257 -0.058904 0.054204 -0.115071 0.020185 19 C 0.000000 0.000073 0.001582 -0.000485 0.000143 -0.000024 20 C -0.000039 -0.008032 0.016177 0.010105 -0.003069 0.000559 21 C -0.000022 -0.005089 0.017357 0.005867 -0.003532 0.001166 22 C -0.000001 -0.001362 0.005354 0.001422 0.000331 -0.000096 23 C 0.000001 0.000416 0.001969 0.001335 -0.000499 -0.000223 24 C 0.000023 0.000893 0.000964 -0.009700 0.002015 -0.000376 25 C 0.000084 0.002471 -0.036336 0.006402 -0.004501 -0.003039 26 C 0.002686 0.055359 -0.145368 -0.062067 0.043780 0.035752 27 C 0.088519 -0.006153 -0.006142 0.029171 0.000862 0.008905 28 C 0.102456 -0.017346 0.025388 0.003143 0.009041 -0.031774 29 C -0.213594 0.034783 -0.016885 0.004280 -0.001438 0.003053 30 C 0.801352 -0.074219 0.022437 -0.011694 -0.003920 0.049813 31 C -0.487312 0.274836 -0.123870 -0.022623 -0.028449 0.058922 32 H 0.000007 -0.000120 -0.000682 -0.000076 0.000022 0.000016 33 H 0.000446 -0.020499 0.003891 0.000318 -0.000378 -0.001386 34 H -0.001075 0.004515 -0.002869 0.026582 -0.014302 -0.008383 35 H -0.001532 -0.036093 0.032016 0.018511 -0.045205 -0.006336 36 H -0.000001 0.000646 0.001655 0.000178 0.000032 0.000420 37 H -0.000000 0.000021 -0.001637 0.000145 -0.000235 -0.000044 38 H 0.000000 -0.000017 0.000112 -0.000039 0.000025 0.000002 39 H -0.000000 -0.000013 0.000034 0.000435 -0.000123 -0.000010 40 H 0.000014 -0.000320 -0.003450 -0.008738 0.004232 0.000640 41 H 0.003926 0.002662 -0.002371 -0.007223 0.001786 0.003347 42 H -0.020618 0.000162 -0.000217 -0.000055 0.000178 -0.000627 43 H 0.499420 -0.001608 0.000554 -0.000128 0.000277 -0.000393 44 H -0.001608 0.571634 -0.073881 -0.002382 0.003988 0.000837 45 H 0.000554 -0.073881 0.596588 0.002486 -0.004649 0.000150 46 H -0.000128 -0.002382 0.002486 0.498821 -0.034847 -0.027921 47 H 0.000277 0.003988 -0.004649 -0.034847 0.559836 -0.024134 48 H -0.000393 0.000837 0.000150 -0.027921 -0.024134 0.543384 Mulliken charges: 1 1 S -0.338078 2 F -0.120718 3 F -0.177381 4 O -0.030170 5 N 0.207401 6 N -0.036210 7 N -0.186074 8 N 0.436255 9 N -0.229067 10 C -0.038205 11 C -0.153110 12 C -1.237806 13 C 0.385395 14 C -0.066654 15 C -0.798696 16 C 0.309644 17 C -0.001578 18 C -0.567141 19 C -1.821712 20 C 0.910096 21 C -0.391451 22 C -0.669499 23 C 2.214917 24 C -0.754091 25 C 0.000760 26 C 0.950228 27 C -0.072830 28 C -0.540874 29 C 0.130565 30 C -0.256421 31 C -0.942550 32 H 0.199648 33 H 0.224518 34 H 0.372448 35 H 0.261104 36 H 0.325914 37 H 0.131845 38 H 0.225966 39 H 0.239587 40 H 0.118319 41 H 0.233687 42 H 0.240291 43 H 0.242869 44 H 0.225346 45 H 0.308423 46 H 0.208250 47 H 0.168680 48 H 0.158162 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338078 2 F -0.120718 3 F -0.177381 4 O 0.342278 5 N 0.207401 6 N -0.036210 7 N -0.186074 8 N 0.436255 9 N -0.229067 10 C 0.161443 11 C 0.071408 12 C -0.704038 13 C 0.385395 14 C 0.194450 15 C -0.263604 16 C 0.309644 17 C 0.324336 18 C -0.567141 19 C -1.821712 20 C 0.910096 21 C -0.259606 22 C -0.443533 23 C 2.214917 24 C -0.514503 25 C 0.119079 26 C 0.950228 27 C 0.160857 28 C -0.540874 29 C 0.370856 30 C -0.013552 31 C -0.942550 APT charges: 1 1 S -0.150494 2 F -0.668340 3 F -0.705405 4 O -0.887227 5 N -0.343750 6 N -0.313964 7 N -0.625127 8 N -0.719867 9 N -0.629343 10 C 0.290977 11 C 0.386503 12 C 0.302620 13 C 0.631569 14 C 0.014646 15 C -0.004290 16 C 0.455804 17 C -0.057606 18 C 0.136333 19 C 0.525957 20 C 0.354379 21 C -0.213786 22 C 0.066467 23 C -0.144900 24 C 0.087742 25 C -0.224966 26 C -0.037133 27 C -0.151369 28 C 0.718791 29 C -0.103729 30 C -0.061194 31 C 0.564985 32 H 0.081014 33 H 0.109458 34 H 0.519750 35 H 0.019279 36 H 0.122965 37 H 0.063901 38 H 0.068888 39 H 0.069724 40 H 0.092564 41 H 0.145416 42 H 0.093705 43 H 0.088259 44 H 0.023180 45 H 0.011084 46 H 0.017760 47 H -0.007749 48 H -0.013479 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.150494 2 F -0.668340 3 F -0.705405 4 O -0.367477 5 N -0.343750 6 N -0.313964 7 N -0.625127 8 N -0.719867 9 N -0.629343 10 C 0.371991 11 C 0.495961 12 C 0.336884 13 C 0.631569 14 C 0.033925 15 C -0.007758 16 C 0.455804 17 C 0.065359 18 C 0.136333 19 C 0.525957 20 C 0.354379 21 C -0.149885 22 C 0.135355 23 C -0.144900 24 C 0.157466 25 C -0.132403 26 C -0.037133 27 C -0.005953 28 C 0.718791 29 C -0.010025 30 C 0.027065 31 C 0.564985 Electronic spatial extent (au): = 100262.1496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3350 Y= 0.7748 Z= -3.0285 Tot= 11.7581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.1156 YY= -201.7703 ZZ= -235.8952 XY= -91.4262 XZ= -84.2846 YZ= -3.4122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4781 YY= 12.8234 ZZ= -21.3015 XY= -91.4262 XZ= -84.2846 YZ= -3.4122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.4013 YYY= -5277.3012 ZZZ= -3961.6210 XYY= -954.4908 XXY= -1716.4908 XXZ= -1229.5074 XZZ= -959.2396 YZZ= -1547.7979 YYZ= -1206.0182 XYZ= -509.3548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4156.5283 YYYY= -97399.6705 ZZZZ= -59978.0917 XXXY= -2199.6143 XXXZ= -2802.6657 YYYX= -11291.6734 YYYZ= -27652.9360 ZZZX= -12048.8453 ZZZY= -23875.9486 XXYY= -16547.3697 XXZZ= -11042.6837 YYZZ= -21867.0951 XXYZ= -8487.6673 YYXZ= -4553.1258 ZZXY= -5011.4161 N-N= 3.100983102594D+03 E-N=-1.040978553352D+04 KE= 1.789690000468D+03 Exact polarizability: 431.848 -62.644 318.370 45.813 -89.293 465.624 Approx polarizability: 563.306 -97.363 379.393 36.865 -91.498 540.633 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 --- -4.7511 -1.6853 -0.0009 -0.0003 0.0014 4.0514 Low frequencies --- 13.6388 15.2414 24.9078 Diagonal vibrational polarizability: 97.2579966 91.5216648 100.4585990 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 -- 13.5861 15.0302 24.8341 Red. masses -- 8.7339 3.7564 7.1695 Frc consts -- 0.0009 0.0005 0.0026 IR Inten -- 0.2927 0.1165 0.2787 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 -0.11 -0.07 0.00 -0.03 -0.02 -0.02 0.06 0.04 2 9 0.01 0.08 0.06 -0.01 -0.00 0.00 -0.02 -0.02 -0.11 3 9 -0.06 0.04 -0.04 0.00 0.04 -0.00 0.06 -0.12 0.07 4 8 -0.04 -0.07 -0.06 0.00 -0.01 -0.01 -0.05 0.06 0.06 5 7 0.07 -0.12 0.06 -0.01 -0.02 0.02 -0.05 0.02 0.06 6 7 0.05 -0.19 0.07 -0.02 -0.02 0.03 -0.20 0.07 0.22 7 7 0.16 -0.19 0.11 -0.00 -0.01 0.04 0.09 -0.11 0.13 8 7 -0.03 -0.01 -0.04 0.00 -0.02 -0.02 -0.04 0.03 -0.01 9 7 0.09 0.28 0.04 -0.01 0.02 0.01 0.11 0.00 -0.16 10 6 0.10 -0.24 0.10 -0.01 -0.02 0.04 -0.10 -0.01 0.26 11 6 0.14 -0.12 0.09 -0.00 -0.01 0.02 0.12 -0.09 0.00 12 6 0.03 -0.06 0.02 -0.01 -0.02 0.00 -0.09 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.05 0.04 0.00 14 6 -0.04 -0.00 -0.03 0.00 -0.02 -0.02 -0.05 0.04 0.00 15 6 -0.07 0.02 -0.07 0.01 -0.01 -0.02 -0.05 0.03 0.01 16 6 -0.04 -0.04 -0.04 0.00 -0.02 -0.02 -0.04 0.04 0.01 17 6 -0.06 -0.10 -0.06 0.01 -0.01 -0.01 -0.00 0.06 0.02 18 6 -0.04 -0.04 -0.04 0.01 -0.01 -0.01 -0.01 0.04 -0.00 19 6 0.06 0.22 0.03 -0.00 0.02 0.01 0.09 0.01 -0.13 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.01 0.03 -0.03 21 6 -0.04 -0.00 -0.03 0.11 0.23 0.02 0.04 0.01 -0.03 22 6 -0.01 0.06 -0.02 0.11 0.23 0.03 0.07 0.00 -0.06 23 6 0.03 0.14 0.01 -0.00 0.01 0.00 0.06 0.01 -0.10 24 6 0.05 0.16 0.01 -0.10 -0.20 -0.03 0.02 0.03 -0.10 25 6 0.02 0.10 -0.01 -0.09 -0.20 -0.04 -0.01 0.04 -0.07 26 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.03 0.00 0.02 -0.00 0.01 -0.04 0.04 28 6 -0.05 0.05 -0.02 0.00 0.03 -0.00 0.05 -0.09 0.02 29 6 -0.03 0.11 0.02 -0.00 0.03 0.00 0.06 -0.12 -0.03 30 6 -0.01 0.12 0.05 -0.00 0.02 0.01 0.04 -0.09 -0.08 31 6 -0.01 0.07 0.03 -0.00 0.01 0.00 0.01 -0.04 -0.06 32 1 0.10 -0.30 0.12 -0.02 -0.02 0.05 -0.18 0.01 0.39 33 1 0.17 -0.07 0.08 0.01 -0.01 0.02 0.25 -0.14 -0.13 34 1 -0.03 -0.06 -0.05 0.01 -0.01 -0.01 -0.08 0.05 0.05 35 1 -0.03 0.02 -0.01 -0.00 -0.02 -0.02 -0.05 0.04 0.00 36 1 -0.06 -0.13 -0.07 0.01 -0.03 -0.01 0.01 0.07 0.04 37 1 -0.08 -0.07 -0.05 0.20 0.41 0.04 0.05 0.00 0.00 38 1 -0.03 0.05 -0.02 0.19 0.40 0.06 0.10 -0.01 -0.05 39 1 0.09 0.22 0.03 -0.18 -0.37 -0.05 0.01 0.04 -0.13 40 1 0.04 0.11 -0.00 -0.17 -0.37 -0.07 -0.04 0.05 -0.07 41 1 -0.06 -0.03 -0.06 0.00 0.02 -0.01 -0.00 -0.02 0.08 42 1 -0.03 0.14 0.03 0.00 0.04 0.01 0.09 -0.16 -0.04 43 1 0.00 0.16 0.08 -0.00 0.02 0.01 0.05 -0.11 -0.12 44 1 0.06 -0.01 0.03 -0.01 -0.02 0.00 -0.04 0.09 -0.13 45 1 0.00 -0.08 0.01 -0.01 -0.02 0.00 -0.19 0.10 -0.04 46 1 -0.09 -0.00 -0.08 0.02 -0.01 -0.02 -0.04 0.04 0.01 47 1 -0.09 0.04 -0.08 0.02 -0.02 -0.03 -0.04 0.03 0.02 48 1 -0.07 0.05 -0.06 0.02 -0.01 -0.02 -0.06 0.02 0.01 4 5 6 A A A Frequencies -- 32.7951 34.0048 45.6270 Red. masses -- 7.2445 11.2146 7.5222 Frc consts -- 0.0046 0.0076 0.0092 IR Inten -- 2.2780 0.7461 0.6709 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.03 -0.01 0.10 0.08 0.07 0.22 0.02 2 9 -0.08 -0.07 0.00 -0.15 -0.24 -0.10 0.04 -0.01 0.02 3 9 -0.10 0.12 -0.13 0.23 0.38 0.16 -0.01 -0.01 -0.05 4 8 0.07 0.06 -0.07 -0.07 -0.07 -0.01 0.01 -0.10 -0.05 5 7 0.01 -0.02 0.01 -0.01 -0.07 -0.06 -0.04 -0.08 0.05 6 7 -0.11 0.04 0.15 0.00 -0.09 -0.08 0.02 -0.17 -0.03 7 7 0.11 -0.10 0.06 0.06 -0.17 -0.15 -0.16 0.10 0.22 8 7 0.08 -0.00 -0.01 -0.05 -0.02 0.02 -0.04 -0.11 -0.06 9 7 -0.15 -0.12 0.13 0.04 -0.01 -0.05 0.04 0.07 -0.04 10 6 -0.04 -0.01 0.17 0.04 -0.15 -0.13 -0.05 -0.06 0.07 11 6 0.13 -0.10 -0.04 0.03 -0.12 -0.11 -0.15 0.08 0.20 12 6 -0.01 0.00 -0.05 -0.03 -0.03 -0.04 -0.01 -0.13 0.01 13 6 0.03 0.01 -0.05 -0.06 -0.06 -0.01 0.01 -0.09 -0.04 14 6 0.07 -0.05 -0.04 -0.06 -0.04 0.02 0.01 -0.10 -0.06 15 6 0.14 -0.08 -0.00 -0.08 -0.05 0.04 0.06 -0.13 -0.03 16 6 0.08 -0.01 -0.03 -0.04 0.00 0.03 -0.00 -0.04 -0.05 17 6 0.08 0.08 -0.01 0.01 0.11 0.08 0.05 0.23 0.04 18 6 0.08 0.05 0.00 -0.02 0.04 0.04 -0.01 0.04 -0.01 19 6 -0.09 -0.08 0.10 0.02 -0.00 -0.03 0.02 0.05 -0.03 20 6 0.05 0.04 0.03 -0.01 0.02 0.03 -0.02 0.01 -0.02 21 6 -0.01 0.02 0.01 0.00 -0.00 0.03 -0.02 -0.02 -0.02 22 6 -0.05 -0.02 0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.03 23 6 -0.04 -0.03 0.08 0.01 0.00 -0.01 0.00 0.02 -0.03 24 6 0.02 0.01 0.09 -0.00 0.03 -0.01 -0.00 0.03 -0.03 25 6 0.07 0.04 0.06 -0.01 0.04 0.01 -0.01 0.02 -0.02 26 6 -0.03 0.02 -0.06 -0.04 -0.04 -0.01 0.02 -0.05 -0.02 27 6 -0.04 0.06 -0.09 0.06 0.11 0.06 0.01 -0.04 -0.04 28 6 -0.09 0.07 -0.10 0.12 0.20 0.09 0.00 -0.01 -0.03 29 6 -0.15 0.03 -0.07 0.09 0.13 0.05 0.01 0.02 -0.00 30 6 -0.14 -0.02 -0.03 -0.01 -0.04 -0.01 0.02 0.02 0.01 31 6 -0.08 -0.02 -0.03 -0.07 -0.11 -0.04 0.03 -0.01 0.00 32 1 -0.10 0.01 0.27 0.06 -0.18 -0.15 -0.03 -0.09 0.04 33 1 0.23 -0.16 -0.15 0.03 -0.11 -0.11 -0.22 0.18 0.30 34 1 0.10 0.06 -0.07 -0.07 -0.06 -0.01 0.01 -0.12 -0.07 35 1 0.04 -0.10 -0.06 -0.06 -0.03 0.02 0.01 -0.12 -0.10 36 1 0.08 0.12 0.00 0.03 0.17 0.10 0.08 0.39 0.09 37 1 -0.02 0.01 -0.01 0.00 -0.02 0.04 -0.03 -0.05 -0.01 38 1 -0.10 -0.04 0.03 0.02 -0.03 0.01 -0.01 -0.02 -0.03 39 1 0.04 0.01 0.12 -0.01 0.04 -0.03 0.00 0.05 -0.03 40 1 0.11 0.06 0.07 -0.02 0.05 0.01 -0.02 0.03 -0.02 41 1 0.00 0.10 -0.12 0.09 0.18 0.09 -0.00 -0.07 -0.06 42 1 -0.19 0.03 -0.07 0.14 0.20 0.08 0.01 0.05 0.00 43 1 -0.18 -0.06 -0.01 -0.04 -0.10 -0.04 0.03 0.05 0.04 44 1 0.01 0.01 -0.08 -0.01 -0.02 -0.06 -0.02 -0.14 0.04 45 1 -0.05 0.00 -0.06 -0.04 -0.00 -0.03 -0.00 -0.17 -0.00 46 1 0.17 -0.04 0.03 -0.10 -0.06 0.05 0.05 -0.12 0.03 47 1 0.17 -0.11 -0.00 -0.09 -0.03 0.05 0.05 -0.12 -0.06 48 1 0.15 -0.11 -0.01 -0.08 -0.07 0.04 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.2139 66.1414 77.3237 Red. masses -- 8.0916 5.8734 5.9530 Frc consts -- 0.0162 0.0151 0.0210 IR Inten -- 2.4409 0.4446 0.4957 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.14 0.03 -0.02 -0.03 -0.00 0.07 0.01 0.09 2 9 0.03 0.03 0.07 0.08 0.11 0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.02 -0.01 -0.04 -0.00 0.03 -0.04 0.02 4 8 0.03 -0.00 0.02 -0.02 -0.08 -0.01 -0.09 -0.01 -0.06 5 7 0.01 0.01 -0.03 -0.06 -0.06 -0.03 -0.04 -0.00 -0.04 6 7 -0.06 0.19 0.09 -0.11 0.08 0.05 -0.06 -0.03 -0.02 7 7 0.03 -0.06 -0.17 -0.07 -0.08 -0.13 -0.03 0.01 0.04 8 7 -0.04 -0.15 -0.03 -0.01 -0.01 -0.00 0.04 -0.05 -0.05 9 7 0.13 0.31 0.08 -0.04 -0.15 -0.07 -0.09 0.02 0.24 10 6 -0.04 0.14 -0.00 -0.11 0.06 -0.01 -0.05 -0.02 0.03 11 6 0.06 -0.13 -0.18 -0.04 -0.15 -0.13 -0.03 0.03 0.00 12 6 0.03 -0.01 0.02 -0.03 -0.10 0.01 -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 0.05 -0.01 -0.00 0.01 -0.11 -0.01 -0.25 0.11 -0.05 16 6 0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.01 -0.01 0.01 17 6 -0.01 0.02 -0.00 0.01 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.12 -0.03 0.01 0.06 0.02 0.09 -0.06 -0.04 19 6 0.05 0.12 0.04 -0.01 -0.05 -0.03 -0.02 -0.01 0.13 20 6 -0.08 -0.19 -0.04 0.03 0.09 0.03 0.10 -0.06 -0.04 21 6 -0.09 -0.17 -0.04 0.04 0.08 0.03 0.05 -0.04 -0.04 22 6 -0.06 -0.10 -0.02 0.04 0.06 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 -0.13 -0.01 0.03 0.09 0.00 0.09 -0.06 0.06 25 6 -0.09 -0.20 -0.03 0.04 0.11 0.02 0.11 -0.07 0.01 26 6 0.01 0.00 0.02 -0.01 -0.05 0.00 -0.05 -0.00 -0.06 27 6 -0.00 -0.01 -0.00 -0.03 -0.09 -0.02 -0.04 -0.03 -0.03 28 6 -0.01 0.02 0.01 0.02 0.01 0.02 0.03 -0.00 -0.01 29 6 -0.01 0.05 0.03 0.10 0.16 0.07 0.09 0.07 -0.02 30 6 0.01 0.06 0.06 0.12 0.19 0.09 0.08 0.10 -0.06 31 6 0.02 0.03 0.05 0.06 0.08 0.05 0.00 0.05 -0.07 32 1 -0.09 0.25 0.05 -0.14 0.16 0.03 -0.06 -0.04 0.05 33 1 0.13 -0.28 -0.29 0.00 -0.26 -0.21 -0.01 0.06 0.00 34 1 0.01 -0.06 -0.02 -0.02 -0.08 -0.01 -0.09 -0.03 -0.06 35 1 0.03 -0.02 -0.01 -0.02 -0.10 -0.06 -0.08 0.11 0.12 36 1 -0.01 0.08 0.01 0.03 0.10 0.04 0.16 -0.03 0.05 37 1 -0.10 -0.19 -0.04 0.04 0.08 0.04 0.04 -0.03 -0.08 38 1 -0.05 -0.07 -0.01 0.03 0.03 0.01 -0.02 -0.01 -0.01 39 1 -0.05 -0.12 -0.00 0.03 0.09 -0.00 0.10 -0.06 0.10 40 1 -0.10 -0.23 -0.03 0.04 0.13 0.02 0.16 -0.09 0.02 41 1 -0.01 -0.03 -0.02 -0.08 -0.18 -0.05 -0.08 -0.08 -0.02 42 1 -0.01 0.07 0.04 0.15 0.25 0.10 0.15 0.11 -0.01 43 1 0.01 0.08 0.08 0.18 0.31 0.13 0.12 0.15 -0.07 44 1 -0.00 -0.04 0.06 -0.07 -0.13 0.05 -0.04 0.04 -0.09 45 1 0.08 -0.02 0.03 0.03 -0.11 0.01 -0.09 0.03 -0.07 46 1 0.05 -0.01 0.01 0.01 -0.10 0.03 -0.26 0.06 -0.19 47 1 0.05 -0.02 -0.02 0.00 -0.10 -0.03 -0.25 0.13 0.02 48 1 0.06 -0.01 -0.00 0.05 -0.12 -0.01 -0.36 0.17 -0.03 10 11 12 A A A Frequencies -- 87.2123 106.7667 142.2131 Red. masses -- 5.3062 5.8819 5.9514 Frc consts -- 0.0238 0.0395 0.0709 IR Inten -- 0.0159 0.1600 4.4638 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 -0.00 -0.10 0.05 0.10 -0.01 3 9 0.01 0.08 -0.06 -0.01 -0.00 -0.09 0.03 0.04 -0.01 4 8 -0.00 -0.18 -0.08 0.01 0.03 -0.06 0.01 0.01 -0.03 5 7 0.14 -0.07 -0.04 0.01 0.01 -0.09 -0.06 0.01 0.04 6 7 0.08 0.10 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.16 0.09 0.02 0.06 0.09 -0.03 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.04 -0.09 0.01 9 7 -0.00 -0.02 -0.03 0.17 0.06 -0.08 0.24 -0.08 -0.22 10 6 -0.02 0.23 0.13 -0.02 -0.02 0.05 -0.03 -0.04 -0.03 11 6 0.07 -0.02 -0.02 0.04 0.08 -0.00 -0.05 -0.03 0.01 12 6 0.16 -0.09 -0.01 -0.01 0.05 -0.14 -0.03 -0.02 0.03 13 6 0.05 -0.08 -0.03 -0.01 -0.01 -0.07 0.01 0.01 -0.02 14 6 -0.03 0.04 0.02 0.02 -0.02 0.05 0.01 0.01 -0.02 15 6 -0.22 0.07 -0.01 0.05 -0.11 0.16 -0.13 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.07 0.09 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.01 0.05 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.01 -0.01 0.03 19 6 -0.00 0.00 -0.02 0.04 -0.02 0.00 0.03 -0.02 0.05 20 6 -0.01 0.02 0.01 -0.05 -0.01 0.10 -0.04 -0.00 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.06 0.01 0.11 22 6 -0.00 0.02 0.01 -0.03 -0.08 0.07 -0.07 0.01 0.14 23 6 -0.00 0.02 -0.00 -0.04 -0.08 0.05 -0.06 0.00 0.16 24 6 -0.01 0.03 -0.00 -0.08 -0.08 0.04 -0.05 -0.01 0.16 25 6 -0.01 0.03 0.00 -0.08 -0.05 0.07 -0.03 -0.01 0.14 26 6 0.03 -0.07 -0.02 -0.03 -0.05 -0.09 0.02 0.04 -0.01 27 6 0.03 -0.03 -0.05 -0.04 -0.07 -0.10 0.03 0.05 -0.01 28 6 0.00 0.01 -0.04 0.01 0.02 -0.08 0.01 0.01 -0.03 29 6 -0.03 -0.00 -0.01 0.08 0.15 -0.03 -0.03 -0.07 -0.06 30 6 -0.03 -0.05 0.01 0.08 0.14 -0.04 -0.02 -0.05 -0.05 31 6 0.00 -0.07 0.00 0.01 0.02 -0.08 0.02 0.03 -0.03 32 1 -0.09 0.37 0.22 -0.04 -0.05 0.10 -0.01 -0.05 -0.05 33 1 0.10 -0.13 -0.08 0.07 0.13 -0.01 -0.06 -0.03 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.10 -0.01 0.04 -0.00 -0.04 35 1 0.03 0.13 0.08 -0.00 -0.06 0.00 0.02 0.07 0.11 36 1 -0.03 -0.04 -0.00 -0.09 -0.11 0.00 -0.00 0.11 -0.00 37 1 -0.00 0.02 0.02 -0.03 -0.05 0.12 -0.07 0.01 0.09 38 1 0.00 0.02 0.01 -0.01 -0.09 0.08 -0.10 0.03 0.13 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.05 -0.01 0.18 40 1 -0.02 0.03 0.00 -0.10 -0.03 0.07 -0.00 -0.03 0.14 41 1 0.05 -0.02 -0.07 -0.07 -0.13 -0.13 0.04 0.08 -0.00 42 1 -0.05 0.02 -0.01 0.14 0.24 -0.00 -0.06 -0.13 -0.08 43 1 -0.05 -0.06 0.03 0.12 0.22 -0.01 -0.04 -0.08 -0.07 44 1 0.13 -0.09 0.07 0.02 0.06 -0.22 -0.05 -0.05 0.04 45 1 0.22 -0.11 -0.00 -0.09 0.10 -0.13 -0.02 -0.06 0.02 46 1 -0.29 -0.04 -0.07 0.05 -0.08 0.25 -0.10 0.11 -0.40 47 1 -0.28 0.17 0.02 0.05 -0.10 0.20 -0.09 0.10 -0.11 48 1 -0.24 0.10 0.00 0.07 -0.21 0.13 -0.30 0.28 -0.12 13 14 15 A A A Frequencies -- 148.8550 156.9688 169.6807 Red. masses -- 8.2149 7.9711 7.3232 Frc consts -- 0.1072 0.1157 0.1242 IR Inten -- 8.4135 2.3596 1.8546 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.05 0.03 0.02 -0.07 -0.08 0.01 -0.03 -0.02 2 9 0.16 0.33 0.04 -0.04 -0.19 0.04 -0.20 0.08 -0.19 3 9 0.13 0.19 0.06 -0.06 -0.10 -0.04 -0.01 -0.14 0.21 4 8 -0.02 -0.07 -0.08 0.03 -0.01 0.03 -0.06 -0.05 -0.13 5 7 -0.02 -0.06 0.01 -0.06 0.01 0.08 0.14 -0.09 0.01 6 7 -0.02 -0.02 0.02 -0.03 0.00 0.04 0.15 0.03 0.03 7 7 -0.06 -0.04 -0.01 -0.04 -0.06 -0.04 -0.01 0.07 0.01 8 7 0.03 0.16 0.04 0.10 0.20 0.03 0.02 -0.01 -0.03 9 7 -0.01 0.13 0.11 0.05 0.22 0.07 0.07 0.03 -0.04 10 6 -0.04 -0.01 0.00 -0.02 -0.04 -0.03 0.06 0.12 0.02 11 6 -0.05 -0.07 -0.01 -0.07 -0.04 0.03 0.05 -0.07 0.00 12 6 -0.00 -0.08 0.03 -0.02 -0.03 0.06 0.10 -0.07 0.10 13 6 -0.02 -0.03 -0.03 0.03 -0.01 0.02 -0.07 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 -0.00 -0.10 0.11 -0.11 0.10 -0.11 0.15 -0.05 -0.04 16 6 -0.02 0.07 0.03 0.04 0.02 -0.03 -0.01 -0.05 -0.04 17 6 0.03 0.04 0.04 0.09 0.17 0.01 0.05 0.06 0.00 18 6 0.05 0.12 0.04 0.11 0.25 0.04 0.04 0.05 -0.01 19 6 -0.01 -0.03 -0.01 -0.04 -0.06 -0.03 -0.02 -0.02 0.02 20 6 0.04 0.06 0.00 0.07 0.16 0.01 0.03 0.04 0.01 21 6 0.03 -0.01 -0.01 0.02 0.03 -0.01 -0.01 0.02 0.00 22 6 -0.00 -0.10 -0.04 -0.07 -0.16 -0.05 -0.04 -0.03 0.01 23 6 -0.02 -0.12 -0.06 -0.10 -0.20 -0.07 -0.05 -0.05 0.03 24 6 -0.02 -0.09 -0.06 -0.08 -0.14 -0.06 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.03 0.01 0.04 -0.02 0.02 0.01 0.03 26 6 -0.01 0.01 -0.03 0.06 0.00 0.04 -0.14 0.11 0.02 27 6 -0.00 0.02 -0.02 0.05 0.01 0.03 -0.12 0.08 0.09 28 6 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.03 0.00 0.08 29 6 -0.10 -0.20 -0.11 0.03 0.07 0.07 0.03 0.01 0.00 30 6 -0.08 -0.16 -0.10 0.03 0.04 0.08 -0.01 0.05 -0.07 31 6 0.01 0.04 -0.03 0.02 -0.03 0.05 -0.12 0.09 -0.06 32 1 -0.05 0.03 0.00 0.01 -0.05 -0.08 0.04 0.23 0.03 33 1 -0.06 -0.10 -0.01 -0.09 -0.04 0.04 0.02 -0.15 -0.01 34 1 0.01 -0.01 -0.05 0.03 0.03 0.06 -0.01 -0.05 -0.13 35 1 -0.02 -0.03 -0.06 0.04 0.08 0.04 -0.06 -0.11 -0.06 36 1 0.03 -0.02 0.03 0.09 0.16 0.01 0.06 0.10 0.02 37 1 0.05 0.01 0.01 0.05 0.07 0.01 -0.00 0.03 -0.01 38 1 -0.00 -0.14 -0.04 -0.09 -0.22 -0.06 -0.07 -0.03 0.01 39 1 -0.04 -0.11 -0.08 -0.11 -0.20 -0.08 -0.02 -0.06 0.05 40 1 0.01 0.04 -0.02 0.02 0.10 -0.01 0.04 0.01 0.03 41 1 0.03 0.07 0.00 0.05 0.00 0.01 -0.16 0.08 0.14 42 1 -0.14 -0.30 -0.14 0.03 0.09 0.07 0.09 -0.02 -0.00 43 1 -0.10 -0.21 -0.13 0.02 0.05 0.09 0.03 0.04 -0.14 44 1 -0.03 -0.09 0.09 -0.05 -0.06 0.06 0.09 -0.01 0.27 45 1 0.06 -0.13 0.01 -0.02 -0.06 0.05 0.24 -0.14 0.10 46 1 -0.06 -0.14 0.27 -0.10 0.07 -0.26 0.20 0.04 0.01 47 1 -0.06 -0.02 0.07 -0.10 0.11 -0.07 0.19 -0.14 -0.09 48 1 0.14 -0.21 0.08 -0.21 0.19 -0.08 0.18 -0.05 -0.04 16 17 18 A A A Frequencies -- 185.1959 203.0383 217.1521 Red. masses -- 4.8902 2.8865 1.4951 Frc consts -- 0.0988 0.0701 0.0415 IR Inten -- 1.2516 5.9509 0.5068 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.03 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 2 9 -0.03 -0.05 -0.13 0.00 0.02 -0.05 0.00 0.00 -0.01 3 9 -0.03 -0.07 -0.11 0.00 0.01 -0.04 -0.01 -0.01 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.02 5 7 -0.06 -0.00 0.18 0.01 -0.00 0.01 0.01 0.01 -0.02 6 7 0.02 0.03 0.11 0.02 0.01 0.01 -0.00 0.00 -0.02 7 7 -0.07 -0.10 -0.08 -0.00 0.00 -0.01 0.02 0.02 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.01 9 7 -0.03 -0.04 0.01 -0.07 -0.01 0.13 0.01 -0.00 0.04 10 6 0.01 -0.02 -0.05 0.01 0.01 -0.00 0.01 0.00 0.00 11 6 -0.11 -0.09 0.07 -0.00 -0.01 0.01 0.02 0.02 -0.01 12 6 0.02 -0.10 0.15 0.01 -0.01 0.02 -0.01 0.02 -0.02 13 6 0.05 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 14 6 0.03 0.05 0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 15 6 -0.03 -0.00 0.12 0.04 0.05 -0.10 -0.00 0.01 -0.06 16 6 0.02 0.09 0.05 -0.01 -0.07 0.01 -0.04 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.07 0.07 0.05 -0.00 0.06 0.03 18 6 -0.03 -0.04 0.01 -0.07 0.01 0.09 -0.02 0.01 0.02 19 6 0.02 0.02 0.00 0.08 -0.02 -0.03 0.03 -0.02 0.01 20 6 -0.02 -0.04 0.00 -0.05 -0.00 0.08 -0.00 0.01 0.03 21 6 -0.00 -0.02 0.01 0.03 -0.05 0.10 0.02 -0.01 0.04 22 6 0.03 0.02 0.01 0.11 -0.04 0.02 0.03 -0.02 0.02 23 6 0.04 0.04 0.00 0.10 -0.01 -0.06 0.02 -0.03 0.00 24 6 0.02 0.03 -0.00 0.00 0.02 -0.07 0.00 -0.01 -0.00 25 6 -0.02 -0.02 -0.00 -0.07 0.02 0.01 -0.01 0.01 0.02 26 6 0.05 0.09 -0.02 0.00 0.01 -0.02 0.01 0.02 0.00 27 6 0.07 0.13 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 28 6 0.04 0.05 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 29 6 0.04 0.03 -0.07 0.01 0.00 -0.04 -0.00 -0.00 -0.01 30 6 0.04 0.03 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 31 6 0.03 0.03 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 0.00 -0.15 0.01 0.02 -0.01 0.00 -0.01 0.02 33 1 -0.18 -0.13 0.11 -0.01 -0.02 0.01 0.04 0.03 -0.02 34 1 0.09 -0.02 -0.08 0.03 0.03 0.00 -0.03 -0.02 0.00 35 1 0.05 0.07 0.00 -0.00 -0.02 0.04 -0.00 -0.01 -0.02 36 1 -0.07 -0.16 -0.04 -0.08 0.13 0.05 0.01 0.11 0.05 37 1 -0.00 -0.03 0.01 0.05 -0.09 0.17 0.03 -0.02 0.06 38 1 0.05 0.04 0.01 0.18 -0.08 0.03 0.04 -0.04 0.02 39 1 0.02 0.04 -0.01 -0.02 0.04 -0.15 -0.01 -0.01 -0.03 40 1 -0.03 -0.03 -0.01 -0.14 0.05 -0.00 -0.02 0.02 0.02 41 1 0.09 0.14 -0.03 0.01 0.02 -0.03 0.03 0.04 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.03 -0.02 43 1 0.02 -0.00 -0.07 0.01 0.00 -0.03 -0.01 -0.01 -0.01 44 1 -0.05 -0.14 0.27 0.01 -0.01 0.03 0.00 0.03 -0.04 45 1 0.10 -0.24 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.20 -0.16 0.34 0.28 0.28 -0.45 -0.29 -0.28 0.30 47 1 -0.19 0.20 -0.01 0.27 -0.22 0.12 -0.28 0.31 -0.45 48 1 0.23 -0.09 0.09 -0.38 0.17 -0.06 0.54 0.02 -0.06 19 20 21 A A A Frequencies -- 224.9722 251.3428 272.7631 Red. masses -- 5.5557 6.1820 7.5310 Frc consts -- 0.1657 0.2301 0.3301 IR Inten -- 2.6205 0.2028 0.9173 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.11 2 9 0.06 -0.04 -0.03 0.02 -0.01 0.07 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.16 -0.07 -0.14 -0.01 0.03 0.05 0.02 4 8 -0.09 -0.03 0.06 -0.08 -0.10 -0.04 -0.14 -0.12 -0.01 5 7 0.02 0.01 0.03 0.00 -0.09 -0.19 -0.02 0.04 0.06 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.11 0.00 0.03 0.04 7 7 0.01 0.01 -0.01 -0.04 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.12 -0.04 -0.07 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.07 0.04 -0.06 0.02 -0.05 0.03 0.15 -0.12 0.12 10 6 0.03 0.02 -0.01 -0.10 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.02 0.01 0.04 12 6 0.00 0.02 0.03 -0.03 -0.02 -0.08 0.00 0.01 0.02 13 6 -0.03 0.02 0.02 -0.03 -0.01 -0.03 -0.04 0.02 -0.02 14 6 -0.09 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.10 -0.08 15 6 0.15 0.01 -0.05 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.03 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.06 -0.00 0.10 -0.03 -0.03 -0.04 -0.09 0.00 -0.13 18 6 0.03 -0.00 -0.03 -0.01 0.01 -0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.03 0.04 0.05 -0.00 0.03 0.14 -0.07 0.16 20 6 0.07 0.04 -0.05 -0.01 -0.03 0.00 0.01 -0.02 -0.04 21 6 0.01 0.06 -0.06 0.01 -0.04 0.01 0.07 -0.07 -0.01 22 6 -0.08 0.00 -0.01 0.03 -0.01 0.02 0.08 -0.03 0.04 23 6 -0.08 -0.05 0.05 0.05 0.01 0.03 0.12 -0.05 0.13 24 6 0.00 -0.04 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.09 0.02 0.00 -0.00 -0.04 0.02 0.06 -0.08 0.06 26 6 0.07 0.03 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.09 0.07 -0.03 0.19 0.32 0.13 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.06 0.07 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 -0.03 -0.04 0.02 0.00 0.01 0.02 30 6 0.03 -0.00 -0.03 -0.01 0.00 0.03 -0.01 -0.01 0.01 31 6 0.07 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 -0.17 -0.01 0.16 0.04 -0.01 -0.05 33 1 -0.00 -0.01 0.02 0.10 -0.02 -0.16 -0.04 0.01 0.05 34 1 -0.17 -0.07 0.03 -0.08 -0.04 -0.01 -0.20 -0.07 0.01 35 1 -0.10 -0.05 -0.10 -0.04 -0.02 -0.04 -0.07 0.05 -0.16 36 1 0.16 0.01 0.16 -0.06 -0.08 -0.07 -0.13 -0.08 -0.17 37 1 0.01 0.11 -0.11 0.01 -0.05 0.02 0.07 -0.09 0.01 38 1 -0.15 0.02 -0.02 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.02 -0.06 0.12 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.16 0.01 0.01 -0.00 -0.05 0.02 0.13 -0.13 0.07 41 1 0.11 0.08 -0.04 0.23 0.40 0.17 -0.10 -0.21 -0.05 42 1 -0.02 -0.04 -0.06 -0.13 -0.23 -0.04 0.05 0.09 0.05 43 1 0.00 -0.03 -0.02 -0.06 -0.10 -0.01 0.01 0.03 0.03 44 1 0.01 0.04 0.05 -0.01 -0.02 -0.12 -0.01 0.01 0.05 45 1 0.01 -0.00 0.03 -0.00 0.07 -0.05 0.00 -0.04 0.00 46 1 0.37 0.28 -0.18 0.11 0.09 -0.06 0.18 0.16 0.06 47 1 0.36 -0.29 0.04 0.10 -0.14 0.15 0.17 0.00 -0.21 48 1 -0.07 0.04 -0.04 -0.15 -0.06 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 281.9710 284.0676 290.3071 Red. masses -- 5.4610 6.8590 4.7299 Frc consts -- 0.2558 0.3261 0.2349 IR Inten -- 0.1726 1.1712 4.9643 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.05 0.07 -0.00 -0.11 -0.01 -0.04 -0.02 -0.11 2 9 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.00 0.03 -0.05 3 9 0.01 0.03 -0.01 0.00 -0.03 0.02 -0.03 0.02 -0.08 4 8 0.04 0.10 0.06 -0.08 -0.19 -0.14 -0.01 0.15 0.20 5 7 0.05 -0.16 -0.06 -0.08 0.22 0.07 0.08 -0.08 0.03 6 7 0.03 -0.10 -0.03 -0.06 0.13 0.04 0.11 -0.01 0.02 7 7 -0.11 -0.00 0.02 0.14 -0.00 -0.03 -0.03 0.02 -0.01 8 7 0.05 0.17 0.06 0.03 0.03 0.00 -0.02 -0.02 -0.06 9 7 -0.07 -0.08 -0.06 -0.07 -0.09 -0.05 0.04 -0.06 0.03 10 6 -0.06 0.02 0.02 0.07 -0.03 -0.02 0.04 0.06 -0.00 11 6 -0.04 -0.13 -0.03 0.04 0.18 0.04 0.00 -0.07 0.02 12 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 -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 -0.02 -0.04 -0.04 -0.03 15 6 0.10 0.14 -0.12 -0.03 -0.09 0.04 -0.17 -0.16 0.13 16 6 0.00 0.04 0.03 -0.00 -0.05 -0.01 -0.03 -0.02 -0.05 17 6 0.07 0.08 0.08 0.11 0.22 0.09 0.02 0.16 -0.02 18 6 0.06 0.09 0.03 0.06 0.10 0.02 0.01 0.05 -0.03 19 6 0.02 0.16 0.01 0.04 0.15 0.02 0.05 0.01 0.06 20 6 -0.02 -0.09 -0.03 -0.03 -0.08 -0.03 0.01 -0.02 -0.03 21 6 -0.09 -0.13 -0.05 -0.08 -0.14 -0.04 0.01 -0.05 -0.03 22 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 -0.00 -0.00 23 6 0.04 0.17 0.02 0.05 0.17 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 -0.15 -0.04 0.02 -0.06 0.01 26 6 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 27 6 -0.03 -0.06 -0.02 0.02 0.04 0.01 0.03 0.03 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 -0.09 0.11 0.05 0.11 -0.17 -0.07 0.04 0.13 -0.02 33 1 -0.05 -0.19 -0.04 0.07 0.27 0.05 -0.04 -0.12 0.03 34 1 0.05 0.13 0.08 -0.04 -0.12 -0.09 -0.11 0.08 0.14 35 1 0.02 0.05 0.01 -0.05 -0.07 -0.01 -0.04 -0.04 -0.04 36 1 0.09 0.03 0.08 0.15 0.31 0.13 0.03 0.25 -0.00 37 1 -0.14 -0.21 -0.09 -0.14 -0.24 -0.07 -0.01 -0.09 -0.04 38 1 -0.04 0.04 -0.01 -0.03 0.03 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 -0.00 -0.01 0.02 0.02 -0.03 0.04 40 1 -0.09 -0.22 -0.06 -0.10 -0.22 -0.05 0.04 -0.10 0.01 41 1 -0.03 -0.07 -0.02 0.02 0.04 0.01 0.04 0.05 0.02 42 1 0.02 0.04 0.01 -0.02 -0.03 -0.01 0.01 -0.01 -0.01 43 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 44 1 0.04 0.04 -0.01 -0.07 -0.08 0.02 0.06 0.15 0.02 45 1 -0.03 -0.02 -0.01 0.06 0.01 0.01 -0.08 0.05 0.03 46 1 0.05 0.08 -0.06 0.01 -0.04 0.02 -0.14 -0.13 0.08 47 1 0.04 0.16 -0.38 0.01 -0.12 0.15 -0.12 -0.14 0.41 48 1 0.32 0.29 -0.08 -0.13 -0.16 0.02 -0.38 -0.34 0.08 25 26 27 A A A Frequencies -- 313.6885 338.5075 376.8512 Red. masses -- 7.3409 8.6743 4.2019 Frc consts -- 0.4256 0.5856 0.3516 IR Inten -- 5.1562 5.5445 4.5840 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.00 0.06 0.08 -0.02 0.00 -0.01 -0.06 -0.07 2 9 0.03 -0.06 0.13 0.18 -0.20 0.28 -0.01 -0.07 -0.00 3 9 0.06 -0.09 0.15 0.08 -0.07 0.07 0.03 0.05 -0.02 4 8 0.30 0.23 -0.23 -0.23 0.15 -0.16 -0.02 0.00 -0.05 5 7 -0.02 0.01 -0.02 0.06 -0.07 0.08 -0.02 -0.02 -0.09 6 7 -0.03 -0.01 -0.02 0.12 0.01 0.06 -0.08 -0.06 -0.07 7 7 0.01 -0.00 0.01 -0.05 0.01 -0.03 -0.02 -0.01 0.04 8 7 -0.12 0.01 -0.05 0.04 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.02 0.01 0.04 0.07 -0.01 -0.07 -0.04 0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 -0.01 -0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 0.04 -0.04 0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 0.00 0.07 0.03 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 0.16 0.10 15 6 -0.09 -0.04 -0.02 0.01 -0.02 0.03 0.06 0.15 0.20 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.00 0.02 0.01 0.03 17 6 -0.02 0.07 0.04 0.03 -0.03 0.00 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.03 0.07 0.00 0.00 -0.06 -0.02 -0.03 0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 -0.01 -0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.01 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 23 6 0.03 -0.02 0.05 -0.01 0.01 -0.03 -0.01 -0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 0.02 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 0.02 0.05 0.02 27 6 -0.02 0.03 -0.03 -0.01 0.02 -0.06 -0.03 -0.06 -0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 -0.03 -0.08 -0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 -0.02 -0.06 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.10 0.04 0.05 0.01 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 0.05 0.07 0.01 32 1 -0.02 -0.04 0.02 0.06 0.15 -0.06 -0.10 -0.06 0.08 33 1 0.02 0.03 -0.02 -0.09 -0.16 0.07 0.05 0.01 -0.10 34 1 0.48 0.19 -0.23 -0.11 0.20 -0.11 0.01 -0.04 -0.06 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.06 0.00 0.17 0.14 36 1 0.03 0.10 0.08 0.03 -0.01 0.00 0.05 0.29 0.07 37 1 0.02 -0.01 -0.06 -0.01 -0.01 0.11 0.00 0.00 -0.02 38 1 -0.05 0.03 -0.02 0.07 -0.04 0.04 0.00 0.04 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.01 0.00 0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 0.05 0.03 0.00 41 1 -0.01 0.05 -0.04 -0.01 0.02 -0.05 -0.04 -0.08 -0.02 42 1 -0.03 0.04 -0.01 0.03 0.02 -0.07 -0.02 -0.09 -0.03 43 1 -0.02 0.02 -0.01 -0.00 0.05 -0.14 0.05 0.07 0.00 44 1 -0.03 -0.10 0.07 0.05 0.29 0.06 -0.09 -0.10 0.35 45 1 0.12 -0.13 -0.03 -0.15 0.01 -0.04 0.32 -0.15 0.10 46 1 -0.08 -0.07 -0.15 0.01 0.02 0.18 0.10 0.23 0.29 47 1 -0.07 -0.02 0.14 0.00 -0.04 -0.05 0.10 0.10 0.22 48 1 -0.26 -0.06 -0.03 0.14 -0.09 0.01 0.08 0.06 0.17 28 29 30 A A A Frequencies -- 387.1680 394.4269 403.6224 Red. masses -- 4.2973 2.7524 6.6268 Frc consts -- 0.3795 0.2523 0.6361 IR Inten -- 3.8297 3.5917 10.0328 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.01 0.00 0.01 0.00 -0.01 2 9 0.04 0.10 0.03 0.04 0.04 0.02 0.10 -0.05 0.02 3 9 -0.04 -0.09 0.01 -0.03 -0.02 -0.07 0.04 -0.11 0.23 4 8 0.02 -0.07 -0.04 -0.03 0.08 0.01 -0.00 -0.08 0.29 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.02 -0.03 6 7 0.02 -0.01 0.04 -0.05 -0.00 -0.05 -0.04 -0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.02 -0.00 0.01 8 7 -0.02 -0.08 -0.01 0.02 0.03 -0.00 -0.01 0.01 0.03 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 0.04 0.05 -0.04 0.01 0.03 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.07 0.14 0.05 -0.07 0.05 13 6 0.05 -0.01 0.00 -0.06 0.03 0.01 0.07 -0.05 0.04 14 6 0.04 0.10 0.08 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 0.06 0.12 0.10 -0.01 -0.02 -0.03 -0.00 0.00 -0.00 16 6 0.01 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.01 17 6 0.01 0.10 0.03 0.00 -0.03 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.01 -0.01 21 6 0.01 0.00 -0.03 -0.00 -0.00 0.01 0.01 0.00 -0.02 22 6 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 -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 0.01 -0.00 0.00 25 6 0.03 0.01 -0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.01 26 6 -0.03 -0.08 -0.02 -0.03 -0.03 -0.01 0.02 -0.00 -0.03 27 6 0.01 0.04 -0.00 0.00 -0.03 0.02 -0.09 0.11 -0.17 28 6 0.06 0.14 0.04 0.06 0.05 0.04 -0.12 0.14 -0.17 29 6 0.07 0.17 0.05 0.09 0.10 0.06 -0.09 0.15 -0.24 30 6 -0.09 -0.15 -0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 -0.09 -0.17 -0.05 -0.06 -0.11 -0.05 0.03 -0.00 -0.08 32 1 0.01 0.05 -0.04 -0.03 -0.07 0.06 -0.02 -0.06 0.03 33 1 -0.09 -0.09 0.05 0.09 0.09 -0.06 0.04 0.07 -0.03 34 1 0.03 -0.07 -0.04 0.00 0.09 0.02 -0.27 -0.15 0.21 35 1 0.06 0.13 0.09 -0.06 -0.04 -0.01 0.06 0.02 -0.00 36 1 0.01 0.19 0.05 -0.00 -0.06 -0.03 -0.03 -0.00 -0.00 37 1 0.01 0.01 -0.04 -0.00 -0.00 0.02 0.01 0.02 -0.03 38 1 -0.00 0.05 -0.01 0.00 -0.02 0.00 -0.02 -0.00 -0.01 39 1 0.02 -0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 0.02 40 1 0.06 0.02 -0.00 -0.03 -0.01 0.00 0.03 -0.02 -0.01 41 1 0.02 0.03 -0.02 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 0.12 0.29 0.09 0.17 0.19 0.09 -0.15 0.20 -0.23 43 1 -0.13 -0.21 -0.05 -0.06 -0.17 -0.09 -0.15 0.03 0.01 44 1 0.12 0.09 -0.41 -0.15 -0.13 0.56 -0.06 -0.15 0.21 45 1 -0.34 0.18 -0.11 0.48 -0.28 0.13 0.24 -0.15 0.05 46 1 0.08 0.16 0.14 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 0.08 0.09 0.08 -0.02 -0.02 -0.05 -0.01 0.02 0.01 48 1 0.09 0.10 0.09 0.02 -0.01 -0.02 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 407.0462 437.6323 463.7118 Red. masses -- 2.9128 5.5183 12.7768 Frc consts -- 0.2843 0.6227 1.6187 IR Inten -- 0.0511 2.6006 1.4622 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.03 -0.07 0.00 -0.02 0.01 2 9 0.00 -0.00 -0.00 0.03 -0.02 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.40 -0.16 -0.20 4 8 0.00 0.00 0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 7 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 7 7 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 -0.00 8 7 0.00 0.01 0.00 0.00 0.05 0.25 -0.00 0.01 0.01 9 7 -0.00 0.01 -0.00 0.03 0.05 -0.05 0.01 0.02 0.00 10 6 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.00 11 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.01 12 6 0.00 -0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 -0.00 -0.00 -0.00 -0.07 -0.00 0.01 0.04 -0.01 -0.04 14 6 -0.00 -0.01 -0.01 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 -0.00 -0.01 -0.01 -0.01 -0.02 -0.07 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 -0.00 17 6 -0.00 -0.01 -0.00 -0.15 0.08 0.10 0.01 0.03 0.02 18 6 -0.00 -0.01 -0.00 -0.11 -0.02 0.16 -0.00 -0.02 0.00 19 6 -0.01 -0.01 -0.00 -0.15 -0.07 0.06 -0.03 -0.05 -0.02 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.03 -0.06 -0.00 21 6 -0.09 -0.18 -0.03 0.07 0.01 -0.15 -0.00 -0.00 0.01 22 6 0.09 0.18 0.03 -0.00 0.09 -0.06 0.02 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.01 -0.02 -0.00 24 6 -0.09 -0.18 -0.03 0.12 0.02 0.02 0.02 0.03 0.01 25 6 0.09 0.19 0.03 0.16 -0.05 -0.09 -0.00 -0.01 0.00 26 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.07 0.07 -0.08 27 6 -0.00 0.00 -0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.25 -0.05 -0.25 29 6 -0.00 0.00 -0.00 0.01 -0.03 -0.01 0.05 -0.04 0.01 30 6 -0.00 0.00 -0.00 0.03 0.03 -0.02 -0.00 -0.04 0.11 31 6 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.27 0.10 0.16 32 1 0.00 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.01 -0.01 33 1 0.00 0.01 -0.00 0.02 0.01 0.00 -0.01 0.01 0.01 34 1 -0.01 -0.00 0.00 0.10 0.20 0.08 -0.22 -0.09 0.08 35 1 -0.00 -0.01 -0.01 -0.05 -0.16 0.15 0.02 0.02 -0.02 36 1 0.00 0.02 0.01 -0.29 0.10 0.02 0.01 0.04 0.02 37 1 -0.21 -0.41 -0.06 0.08 0.13 -0.24 0.02 0.03 0.01 38 1 0.20 0.40 0.06 -0.02 0.22 -0.05 0.05 0.08 0.02 39 1 -0.21 -0.41 -0.07 0.20 0.08 0.15 0.04 0.08 0.02 40 1 0.20 0.39 0.07 0.26 -0.00 -0.07 0.01 0.03 0.01 41 1 -0.00 0.00 -0.00 0.02 0.06 0.06 -0.14 0.08 -0.01 42 1 -0.00 0.00 -0.00 0.02 -0.07 -0.02 -0.23 0.11 0.01 43 1 -0.00 0.00 -0.00 0.06 0.07 -0.04 0.10 -0.03 -0.09 44 1 -0.01 -0.01 0.02 -0.02 0.03 0.08 -0.00 -0.04 0.04 45 1 0.02 -0.01 0.00 0.02 -0.00 0.03 0.06 -0.09 -0.04 46 1 -0.01 -0.01 -0.02 -0.05 -0.10 -0.16 -0.00 -0.01 -0.01 47 1 -0.01 -0.01 -0.01 -0.05 0.00 -0.19 -0.00 0.01 0.01 48 1 -0.00 -0.00 -0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 470.2382 482.1560 535.5376 Red. masses -- 5.4343 3.2762 6.5530 Frc consts -- 0.7080 0.4487 1.1073 IR Inten -- 0.5451 6.1441 9.4638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.00 0.00 0.00 0.13 -0.04 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.06 3 9 0.04 -0.01 -0.03 0.00 -0.01 -0.00 0.05 -0.03 0.01 4 8 -0.01 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.07 5 7 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 8 7 -0.04 -0.11 0.05 -0.01 -0.01 0.03 0.02 0.00 0.02 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.01 0.19 -0.12 0.15 10 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 -0.00 0.01 0.00 -0.03 0.05 0.02 -0.03 0.05 0.06 13 6 -0.02 -0.00 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.02 0.08 0.03 -0.02 -0.02 -0.05 -0.03 0.04 15 6 0.01 0.04 0.04 -0.02 -0.05 -0.01 -0.00 0.00 0.01 16 6 -0.00 -0.09 0.04 0.01 -0.02 0.00 0.00 -0.07 0.00 17 6 -0.10 -0.10 -0.02 -0.03 -0.01 0.02 -0.06 -0.01 0.04 18 6 -0.02 0.05 0.08 -0.02 0.00 0.03 -0.08 0.06 -0.04 19 6 0.09 0.28 0.09 -0.01 0.03 0.01 0.14 -0.10 0.17 20 6 0.18 0.26 0.02 0.03 0.02 -0.00 -0.14 0.09 -0.14 21 6 0.04 0.03 -0.05 0.01 0.00 -0.01 -0.08 0.06 -0.18 22 6 -0.09 -0.16 -0.05 -0.01 -0.01 -0.01 -0.05 0.05 -0.18 23 6 0.03 0.08 0.01 -0.00 0.01 -0.00 0.05 -0.03 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.02 -0.00 -0.14 0.08 -0.03 25 6 0.08 0.01 -0.03 0.02 -0.00 -0.01 -0.15 0.09 -0.06 26 6 -0.04 -0.03 -0.01 0.11 0.19 0.07 0.04 -0.04 0.07 27 6 0.00 0.04 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.06 28 6 0.02 -0.01 -0.03 0.04 0.07 0.01 -0.01 0.02 -0.08 29 6 0.00 -0.02 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.02 0.03 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.04 -0.02 -0.01 0.11 0.18 0.07 0.04 -0.06 0.08 32 1 -0.00 0.00 0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 33 1 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.02 -0.03 34 1 0.05 0.02 0.00 -0.02 -0.08 -0.06 0.25 0.30 0.13 35 1 -0.01 -0.02 0.13 0.02 -0.04 -0.02 -0.07 -0.04 0.08 36 1 -0.16 -0.08 -0.04 -0.05 -0.01 0.01 -0.07 -0.05 0.03 37 1 -0.06 -0.14 -0.11 0.00 -0.01 -0.03 -0.05 0.05 -0.12 38 1 -0.24 -0.39 -0.10 -0.02 -0.03 -0.01 -0.19 0.14 -0.20 39 1 -0.16 -0.45 -0.03 0.00 -0.05 0.01 -0.19 0.12 -0.18 40 1 0.01 -0.17 -0.05 0.02 -0.02 -0.01 -0.10 0.05 -0.06 41 1 0.03 0.10 0.03 -0.26 -0.47 -0.17 0.06 0.03 -0.15 42 1 -0.02 -0.01 -0.02 0.01 0.03 0.00 -0.16 0.12 -0.03 43 1 0.07 0.09 0.00 -0.29 -0.52 -0.17 -0.03 -0.04 0.21 44 1 0.00 0.01 -0.01 0.02 0.06 -0.10 -0.01 0.06 0.02 45 1 -0.01 0.02 0.01 -0.12 0.14 0.03 -0.05 0.11 0.08 46 1 0.01 0.04 0.02 -0.04 -0.08 -0.05 0.02 0.04 0.03 47 1 0.01 0.03 -0.01 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.09 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.2495 568.3848 570.7448 Red. masses -- 4.8101 4.4275 3.3017 Frc consts -- 0.8272 0.8427 0.6337 IR Inten -- 19.5141 15.1233 11.8402 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.04 -0.03 0.04 -0.04 -0.00 0.01 0.01 -0.01 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.06 -0.02 -0.01 -0.03 3 9 0.08 -0.05 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.13 -0.04 0.06 0.01 0.00 0.06 0.03 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 6 7 0.01 -0.02 -0.02 0.00 0.02 0.03 0.00 0.04 0.04 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.00 0.02 -0.00 -0.02 -0.01 9 7 -0.07 0.06 -0.06 -0.06 -0.08 -0.03 0.03 0.04 -0.00 10 6 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.01 11 6 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.03 0.04 12 6 -0.06 0.07 0.09 0.03 -0.07 -0.08 0.04 -0.11 -0.11 13 6 -0.06 0.02 0.08 -0.01 0.01 -0.12 -0.04 -0.07 -0.09 14 6 -0.09 -0.01 0.02 -0.04 0.05 -0.08 -0.09 0.01 0.03 15 6 -0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.06 0.04 16 6 -0.04 -0.06 -0.01 0.02 0.12 0.00 -0.02 -0.03 0.00 17 6 0.03 -0.01 -0.05 -0.02 0.06 0.07 -0.01 -0.02 -0.01 18 6 0.06 0.00 0.00 -0.06 -0.09 0.00 0.01 0.02 0.01 19 6 -0.07 0.01 -0.09 0.11 0.26 0.04 -0.09 -0.11 0.01 20 6 0.05 -0.04 0.06 -0.04 -0.11 -0.01 0.03 0.06 0.02 21 6 0.02 -0.04 0.08 0.05 0.06 0.02 -0.02 -0.03 0.00 22 6 0.03 -0.01 0.08 -0.02 -0.05 0.01 0.02 0.02 -0.01 23 6 -0.02 0.02 -0.01 -0.09 -0.17 -0.03 0.05 0.09 0.01 24 6 0.07 -0.02 0.02 -0.02 -0.06 -0.01 0.02 0.01 -0.01 25 6 0.06 -0.05 0.03 0.05 0.07 0.01 -0.02 -0.04 -0.00 26 6 0.08 -0.07 0.10 0.05 -0.05 -0.05 -0.03 -0.11 -0.06 27 6 0.02 0.03 -0.10 0.06 -0.04 -0.03 0.02 -0.05 -0.02 28 6 -0.04 0.02 -0.13 0.02 0.05 0.02 0.09 0.18 0.06 29 6 -0.08 0.07 -0.04 -0.07 -0.00 0.06 -0.05 -0.04 0.01 30 6 0.03 -0.08 0.19 -0.03 -0.01 0.09 -0.01 0.01 0.04 31 6 0.07 -0.13 0.14 0.04 0.01 0.06 0.07 0.11 0.06 32 1 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.04 -0.01 -0.03 33 1 0.03 -0.03 -0.04 -0.03 0.03 0.05 -0.03 0.07 0.07 34 1 0.28 0.30 0.07 -0.02 0.24 0.12 0.10 0.32 0.19 35 1 -0.11 -0.03 0.04 -0.05 0.03 -0.09 -0.09 0.03 0.07 36 1 0.03 -0.05 -0.05 -0.04 0.14 0.07 -0.01 -0.01 -0.02 37 1 0.01 -0.04 0.05 0.19 0.34 0.06 -0.09 -0.19 -0.01 38 1 0.09 -0.04 0.09 0.11 0.17 0.04 -0.04 -0.12 -0.03 39 1 0.08 -0.04 0.08 0.10 0.16 0.04 -0.04 -0.11 -0.03 40 1 0.03 -0.04 0.02 0.18 0.34 0.06 -0.10 -0.18 -0.03 41 1 0.14 0.08 -0.25 0.06 -0.09 -0.08 -0.07 -0.21 -0.09 42 1 -0.27 0.25 -0.01 -0.17 -0.06 0.03 -0.25 -0.36 -0.10 43 1 -0.05 -0.03 0.40 -0.10 -0.07 0.12 -0.14 -0.20 -0.02 44 1 -0.03 0.10 0.07 -0.02 -0.06 0.11 -0.01 -0.12 0.04 45 1 -0.05 0.14 0.11 0.14 -0.24 -0.12 0.11 -0.24 -0.14 46 1 0.03 0.06 0.06 0.02 0.04 0.04 0.07 0.16 0.12 47 1 0.02 -0.06 -0.05 0.02 -0.03 -0.02 0.06 -0.05 -0.06 48 1 0.04 -0.01 0.01 0.03 -0.07 -0.05 0.10 0.07 0.04 40 41 42 A A A Frequencies -- 574.9682 581.8814 599.1832 Red. masses -- 6.1826 4.6741 1.3095 Frc consts -- 1.2042 0.9324 0.2770 IR Inten -- 0.5342 3.4898 167.3876 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 -0.00 -0.01 -0.06 0.02 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 6 7 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 7 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.05 -0.03 0.00 0.10 0.04 -0.05 0.01 0.00 -0.01 9 7 0.08 0.02 -0.11 0.02 -0.06 -0.04 -0.00 -0.00 -0.00 10 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 12 6 0.02 0.01 -0.01 -0.03 0.01 0.04 0.02 -0.02 -0.02 13 6 0.03 0.06 -0.06 -0.03 -0.07 0.10 0.03 0.00 -0.00 14 6 0.03 0.06 -0.11 -0.03 -0.07 0.13 -0.00 0.02 -0.02 15 6 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 0.01 0.01 16 6 0.01 0.08 -0.03 -0.02 -0.11 0.02 -0.01 -0.06 -0.04 17 6 -0.03 -0.01 0.04 0.08 0.00 -0.09 0.01 -0.00 -0.01 18 6 -0.03 -0.01 0.03 0.08 0.04 -0.06 0.00 0.00 -0.01 19 6 -0.33 0.01 0.34 -0.05 0.15 0.19 -0.00 0.01 0.00 20 6 -0.02 0.06 0.10 -0.10 -0.08 0.04 -0.00 -0.01 0.00 21 6 -0.04 -0.00 0.07 -0.06 0.03 0.05 -0.00 -0.00 0.01 22 6 0.11 -0.02 -0.15 0.05 -0.00 -0.10 0.00 -0.00 0.00 23 6 0.11 0.04 -0.10 -0.01 -0.14 -0.08 -0.00 -0.01 -0.00 24 6 0.15 -0.04 -0.13 0.06 -0.02 -0.07 0.01 -0.00 -0.00 25 6 -0.03 -0.02 0.06 -0.04 0.03 0.07 0.00 0.00 0.01 26 6 0.08 0.05 -0.01 -0.10 -0.05 0.03 0.02 0.05 -0.00 27 6 0.06 -0.01 -0.00 -0.08 0.02 0.01 0.00 0.00 0.01 28 6 -0.06 -0.10 -0.03 0.06 0.10 0.02 -0.03 -0.05 -0.00 29 6 -0.02 0.03 0.05 0.03 -0.03 -0.08 0.02 0.01 0.01 30 6 -0.03 -0.01 0.04 0.05 0.01 -0.05 -0.02 0.00 -0.04 31 6 -0.02 -0.07 0.00 0.02 0.06 -0.01 -0.02 0.01 -0.03 32 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 -0.01 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.01 -0.00 34 1 -0.14 -0.08 -0.07 0.12 -0.07 -0.02 0.31 0.75 0.52 35 1 0.02 0.05 -0.14 -0.02 -0.04 0.15 -0.00 0.03 0.01 36 1 -0.04 0.09 0.05 0.15 -0.16 -0.09 0.01 -0.03 -0.01 37 1 -0.07 -0.18 0.19 0.10 0.24 0.18 0.01 0.01 0.01 38 1 0.18 -0.21 -0.15 0.24 0.19 -0.05 0.02 0.01 0.01 39 1 0.06 -0.11 -0.26 0.14 0.23 -0.13 0.01 0.01 0.00 40 1 -0.23 -0.06 0.02 -0.01 0.30 0.09 0.00 0.01 0.01 41 1 0.11 0.08 0.01 -0.13 -0.06 -0.01 0.01 0.03 0.04 42 1 0.06 0.22 0.12 -0.04 -0.23 -0.14 0.11 0.08 0.03 43 1 0.01 0.10 0.10 0.01 -0.09 -0.11 0.02 0.03 -0.06 44 1 -0.00 0.02 0.06 0.00 0.00 -0.08 0.02 -0.04 -0.05 45 1 0.06 -0.07 -0.03 -0.10 0.13 0.07 -0.01 0.01 -0.01 46 1 -0.02 -0.04 0.02 0.03 0.05 -0.01 0.00 0.04 0.07 47 1 -0.01 0.02 0.08 0.02 -0.02 -0.08 0.00 0.01 0.05 48 1 -0.05 -0.16 -0.07 0.05 0.17 0.08 -0.00 -0.06 -0.00 43 44 45 A A A Frequencies -- 623.7031 635.6353 648.6682 Red. masses -- 3.6707 5.5237 4.1850 Frc consts -- 0.8413 1.3149 1.0375 IR Inten -- 4.1287 3.7106 7.8247 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 0.01 0.17 -0.05 -0.02 -0.02 0.01 0.03 2 9 0.00 -0.00 -0.00 0.00 -0.02 0.05 -0.01 0.01 -0.01 3 9 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 -0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.00 0.12 -0.05 -0.02 -0.05 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.08 0.13 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.06 -0.11 -0.09 7 7 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.06 0.07 0.07 8 7 0.07 -0.04 -0.01 -0.17 0.09 -0.02 -0.00 -0.03 0.00 9 7 0.02 -0.00 0.02 -0.04 0.03 -0.04 0.00 -0.00 -0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 11 6 0.01 -0.02 -0.01 0.03 -0.03 -0.04 0.06 -0.11 -0.10 12 6 -0.03 0.04 0.05 -0.05 0.04 0.09 -0.03 0.09 0.07 13 6 -0.03 -0.00 0.02 0.01 -0.06 0.12 0.05 0.08 -0.03 14 6 0.10 -0.07 0.03 -0.11 0.05 -0.08 0.15 0.06 -0.07 15 6 0.00 -0.06 -0.07 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.15 0.24 0.11 -0.15 0.14 -0.05 0.03 -0.09 -0.07 17 6 0.06 0.06 -0.02 -0.05 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.19 -0.09 -0.09 -0.07 -0.03 0.02 0.08 0.04 19 6 0.01 -0.03 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.03 20 6 0.01 0.05 0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 21 6 -0.03 0.07 0.00 0.06 -0.01 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.06 0.02 0.00 0.04 23 6 0.04 0.06 -0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.03 0.01 -0.03 0.03 -0.00 25 6 -0.00 0.03 0.03 0.03 0.00 0.02 -0.01 -0.00 -0.05 26 6 -0.03 -0.04 0.01 -0.11 -0.05 0.07 -0.00 -0.07 -0.08 27 6 -0.03 -0.01 -0.01 -0.13 0.03 0.01 0.03 -0.08 -0.02 28 6 0.03 0.06 0.01 0.05 0.11 0.02 0.09 0.14 0.06 29 6 -0.01 -0.02 -0.03 0.06 -0.05 -0.12 -0.07 -0.06 0.03 30 6 0.03 0.01 0.01 0.12 -0.00 -0.04 -0.02 0.09 0.02 31 6 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 33 1 0.03 -0.04 -0.04 0.10 -0.10 -0.12 0.22 -0.36 -0.33 34 1 0.16 0.37 0.25 0.31 0.16 0.13 -0.08 0.08 0.06 35 1 0.07 -0.12 -0.01 -0.01 0.13 -0.22 0.14 0.04 -0.06 36 1 0.22 0.39 0.14 -0.11 0.26 0.08 -0.05 -0.21 -0.05 37 1 -0.10 -0.09 0.00 0.03 -0.08 0.06 0.06 0.02 -0.02 38 1 -0.11 -0.19 -0.07 0.03 -0.12 0.05 0.03 0.08 0.05 39 1 -0.10 -0.18 -0.07 -0.00 -0.09 0.03 0.00 0.08 0.02 40 1 -0.09 -0.09 0.01 0.01 -0.05 0.01 0.02 0.04 -0.04 41 1 -0.04 -0.04 -0.03 -0.17 -0.03 -0.01 -0.02 -0.17 -0.05 42 1 -0.07 -0.12 -0.06 -0.00 -0.23 -0.18 -0.19 -0.30 -0.05 43 1 0.01 -0.01 0.01 0.12 -0.02 -0.07 -0.02 0.10 0.02 44 1 -0.04 0.04 0.08 -0.00 0.01 -0.12 -0.08 0.06 0.15 45 1 -0.00 0.04 0.06 -0.18 0.23 0.14 0.01 -0.03 0.04 46 1 -0.06 -0.19 -0.24 0.05 0.10 0.08 -0.08 -0.11 -0.01 47 1 -0.07 0.05 -0.11 0.04 -0.11 -0.04 -0.05 0.17 0.21 48 1 -0.05 0.12 -0.02 0.03 -0.11 -0.06 -0.10 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.4106 666.2925 690.0685 Red. masses -- 6.7151 3.8392 3.6096 Frc consts -- 1.7256 1.0042 1.0127 IR Inten -- 5.9491 27.9763 33.3815 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 -0.00 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 0.12 -0.05 0.06 0.06 6 7 0.05 -0.04 -0.05 0.08 -0.04 -0.06 0.11 -0.15 -0.15 7 7 -0.02 0.06 0.04 -0.01 0.11 0.07 0.12 -0.15 -0.15 8 7 -0.03 0.03 0.04 0.03 0.01 -0.01 0.00 0.01 0.00 9 7 -0.04 0.01 0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 10 6 0.02 0.01 -0.00 0.05 0.02 -0.02 -0.10 0.18 0.16 11 6 0.05 -0.06 -0.05 0.10 -0.09 -0.08 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.02 -0.08 -0.12 -0.06 -0.04 -0.02 0.02 13 6 0.01 -0.01 -0.03 -0.03 -0.08 -0.04 0.00 -0.01 -0.01 14 6 -0.04 0.00 0.00 -0.13 -0.05 0.07 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.00 0.01 0.01 16 6 -0.05 -0.05 -0.01 -0.00 0.04 0.07 -0.01 -0.00 0.01 17 6 -0.04 0.01 0.03 0.03 0.01 -0.02 0.00 0.00 -0.00 18 6 -0.02 -0.00 0.01 0.01 -0.05 -0.03 -0.00 -0.01 -0.01 19 6 0.15 -0.04 -0.20 -0.03 0.01 0.05 -0.00 -0.00 0.00 20 6 -0.04 0.02 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.28 0.14 -0.02 0.06 -0.02 0.01 0.00 0.00 0.00 22 6 -0.09 0.09 -0.25 0.02 -0.03 0.05 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 24 6 0.25 -0.14 0.06 -0.07 0.03 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.09 0.30 -0.02 0.03 -0.07 -0.00 0.00 -0.00 26 6 0.02 0.01 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 27 6 0.04 -0.01 0.00 0.05 0.03 0.02 0.03 -0.01 0.00 28 6 -0.01 -0.03 -0.00 -0.07 -0.12 -0.04 0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 0.02 0.06 0.03 -0.02 0.01 0.02 30 6 -0.04 0.01 -0.01 -0.05 -0.04 -0.03 -0.04 0.02 -0.01 31 6 -0.00 0.02 -0.01 0.03 0.07 0.01 -0.00 0.01 -0.01 32 1 0.03 -0.02 -0.03 0.09 -0.05 -0.07 -0.35 0.55 0.51 33 1 0.17 -0.21 -0.21 0.30 -0.32 -0.33 -0.10 0.22 0.18 34 1 -0.04 -0.09 -0.05 -0.01 -0.10 -0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.01 -0.13 -0.03 0.09 -0.02 0.00 0.01 36 1 -0.11 -0.02 -0.02 0.08 0.11 0.03 0.01 0.03 0.01 37 1 -0.26 0.12 0.04 0.05 -0.04 -0.01 0.00 -0.00 0.00 38 1 -0.04 0.06 -0.24 -0.01 -0.05 0.05 -0.01 -0.01 0.00 39 1 0.23 -0.13 0.01 -0.08 0.00 -0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.07 0.29 -0.02 0.01 -0.07 -0.00 -0.00 -0.00 41 1 0.04 0.00 0.01 0.09 0.12 0.05 0.03 -0.00 0.01 42 1 0.02 0.04 0.04 0.13 0.22 0.09 -0.00 0.01 0.02 43 1 -0.04 0.01 -0.02 -0.07 -0.08 -0.05 -0.04 0.01 -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 0.01 0.03 0.01 47 1 0.02 -0.03 -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 -- 700.0092 709.3699 734.2690 Red. masses -- 5.7323 5.7726 1.8855 Frc consts -- 1.6549 1.7115 0.5989 IR Inten -- 13.9669 30.9693 16.1003 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.00 -0.04 0.02 0.03 -0.01 0.01 0.01 2 9 -0.03 -0.00 0.04 -0.05 0.01 0.05 -0.01 0.00 0.01 3 9 -0.08 0.04 0.02 -0.12 0.06 0.04 -0.01 0.00 0.01 4 8 -0.05 0.03 -0.00 -0.08 0.06 0.00 -0.00 0.01 0.00 5 7 -0.03 0.03 0.04 -0.03 0.05 0.05 -0.00 0.01 0.00 6 7 0.03 -0.02 -0.02 0.03 -0.04 -0.02 0.00 -0.00 -0.00 7 7 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 -0.08 -0.23 -0.06 0.09 0.12 0.07 0.03 0.05 0.03 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 10 6 -0.00 0.03 0.02 -0.01 0.02 0.02 -0.00 -0.00 0.00 11 6 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.06 -0.06 0.05 -0.05 -0.11 0.01 -0.00 -0.01 13 6 -0.02 -0.01 -0.05 0.02 0.04 -0.09 0.01 0.01 -0.01 14 6 0.05 0.00 -0.02 0.07 0.07 -0.08 -0.01 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.04 0.02 -0.00 0.01 0.01 16 6 0.09 0.22 0.07 0.03 -0.20 -0.10 0.00 -0.05 -0.01 17 6 -0.03 -0.06 -0.01 0.01 0.05 0.02 -0.03 -0.09 -0.04 18 6 0.08 0.27 0.10 -0.05 -0.15 -0.02 -0.01 -0.04 -0.01 19 6 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.02 0.03 0.01 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.06 0.11 0.02 21 6 -0.06 -0.08 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.01 22 6 0.02 0.07 -0.01 -0.03 -0.05 -0.01 0.03 0.07 0.01 23 6 -0.05 -0.10 -0.02 0.04 0.09 0.01 -0.06 -0.12 -0.02 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 0.03 0.06 0.01 25 6 -0.03 -0.09 -0.00 0.03 0.07 -0.00 -0.03 -0.06 -0.02 26 6 -0.05 -0.02 0.05 -0.03 -0.02 0.05 0.02 0.02 0.00 27 6 -0.09 0.08 -0.01 -0.10 0.08 -0.03 -0.00 -0.01 -0.01 28 6 -0.04 -0.02 -0.03 -0.04 0.01 -0.02 0.00 0.01 0.00 29 6 0.11 0.00 -0.10 0.14 -0.02 -0.14 0.01 -0.01 -0.01 30 6 0.18 -0.14 0.04 0.25 -0.17 0.07 0.02 -0.00 0.01 31 6 0.04 0.01 0.08 0.03 -0.03 0.10 -0.01 -0.02 -0.00 32 1 -0.02 0.07 0.05 -0.03 0.06 0.04 -0.00 0.00 0.00 33 1 0.03 -0.03 -0.02 0.02 -0.07 -0.04 -0.00 -0.01 -0.01 34 1 0.02 0.19 0.10 -0.24 -0.14 -0.14 -0.03 -0.04 -0.03 35 1 0.04 -0.02 -0.07 0.04 0.06 0.02 -0.01 0.01 0.03 36 1 -0.13 -0.36 -0.12 0.01 0.01 0.02 0.22 0.79 0.28 37 1 -0.01 0.03 -0.02 0.01 0.04 -0.01 -0.11 -0.22 -0.03 38 1 0.13 0.30 0.03 -0.12 -0.20 -0.04 0.06 0.14 0.02 39 1 0.17 0.27 0.07 -0.12 -0.21 -0.05 0.08 0.17 0.03 40 1 0.03 0.00 0.01 0.01 0.03 -0.01 -0.08 -0.17 -0.03 41 1 -0.05 0.13 -0.02 -0.07 0.11 -0.06 -0.02 -0.04 -0.03 42 1 0.09 0.05 -0.09 0.10 0.01 -0.13 0.01 -0.01 -0.01 43 1 0.14 -0.18 0.04 0.23 -0.20 0.08 0.04 0.03 0.01 44 1 -0.04 -0.07 0.01 -0.01 -0.06 0.04 0.01 -0.01 -0.00 45 1 0.02 -0.14 -0.09 0.10 -0.23 -0.16 0.01 -0.02 -0.02 46 1 -0.02 -0.08 -0.10 -0.03 0.01 0.13 0.00 0.02 0.04 47 1 -0.03 0.04 -0.03 0.00 0.12 0.21 0.01 -0.00 0.02 48 1 -0.03 0.04 -0.02 -0.04 -0.20 -0.05 0.01 -0.03 -0.00 52 53 54 A A A Frequencies -- 736.7189 756.1365 764.7716 Red. masses -- 3.7819 4.9082 6.1398 Frc consts -- 1.2094 1.6534 2.1158 IR Inten -- 11.1372 38.9191 48.8771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.01 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.01 2 9 -0.02 0.03 0.03 -0.11 0.04 0.06 0.21 -0.07 -0.12 3 9 -0.03 0.01 0.02 -0.07 0.02 0.06 0.11 -0.03 -0.10 4 8 0.03 0.01 0.01 0.05 -0.02 0.01 -0.01 0.02 0.02 5 7 -0.02 -0.01 -0.00 0.05 0.10 0.05 0.01 0.12 0.08 6 7 0.01 0.02 -0.01 -0.04 -0.08 0.00 -0.02 -0.07 -0.00 7 7 0.02 0.02 -0.00 -0.10 -0.06 0.01 -0.07 -0.04 0.00 8 7 0.04 -0.04 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.01 9 7 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.02 0.01 -0.00 -0.08 -0.06 0.02 -0.06 -0.03 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.04 -0.02 -0.04 12 6 -0.03 -0.09 -0.04 0.28 0.21 0.00 0.28 0.01 -0.15 13 6 0.01 -0.00 -0.02 0.05 0.07 0.00 0.03 0.05 -0.01 14 6 -0.13 -0.01 -0.00 -0.19 -0.03 0.06 -0.05 -0.00 0.02 15 6 -0.02 -0.01 -0.00 -0.04 -0.09 -0.06 -0.01 -0.05 -0.04 16 6 0.04 0.02 0.05 -0.01 0.03 0.07 -0.01 0.01 0.02 17 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 18 6 0.02 0.01 0.03 0.03 -0.00 0.02 0.01 -0.01 0.01 19 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 20 6 -0.00 -0.02 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 21 6 -0.01 0.01 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 22 6 -0.02 -0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 23 6 0.01 0.03 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 24 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.02 25 6 0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.02 26 6 0.16 0.24 0.08 0.07 -0.08 -0.06 -0.15 0.12 0.09 27 6 -0.02 -0.07 -0.03 0.13 -0.06 -0.03 -0.26 0.12 0.05 28 6 0.06 0.12 0.04 -0.02 -0.00 -0.01 0.03 -0.00 0.02 29 6 -0.03 -0.10 -0.05 0.05 0.01 -0.06 -0.07 -0.02 0.12 30 6 0.06 0.05 0.01 0.04 -0.01 -0.05 -0.04 -0.00 0.10 31 6 -0.12 -0.21 -0.07 0.01 0.03 0.00 -0.02 -0.03 0.01 32 1 0.02 -0.00 -0.00 -0.09 -0.01 0.01 -0.07 0.01 0.01 33 1 0.04 0.02 -0.00 -0.12 -0.15 -0.06 -0.03 -0.17 -0.11 34 1 0.00 -0.05 -0.02 -0.00 -0.05 -0.02 -0.09 0.04 0.02 35 1 -0.14 0.00 0.07 -0.21 -0.04 0.10 -0.08 -0.04 0.03 36 1 -0.02 -0.15 -0.05 0.03 -0.03 0.00 0.01 -0.01 0.00 37 1 0.00 0.06 -0.02 -0.02 0.05 -0.02 -0.02 0.01 -0.01 38 1 -0.03 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 39 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.02 0.01 0.00 -0.01 40 1 0.00 0.05 -0.02 -0.02 0.05 -0.03 -0.02 0.01 -0.02 41 1 -0.23 -0.47 -0.19 0.24 0.01 -0.12 -0.45 0.04 0.25 42 1 0.02 -0.04 -0.03 0.10 -0.06 -0.08 -0.17 0.08 0.13 43 1 0.27 0.41 0.12 0.02 -0.07 -0.12 -0.04 0.06 0.19 44 1 -0.02 -0.11 -0.13 0.26 0.23 0.10 0.25 -0.02 -0.12 45 1 -0.10 -0.04 -0.03 0.32 0.16 -0.01 0.22 -0.02 -0.16 46 1 0.07 0.13 0.09 0.07 0.07 0.01 0.00 -0.03 -0.02 47 1 0.05 -0.17 -0.12 0.04 -0.30 -0.27 -0.00 -0.08 -0.06 48 1 0.08 0.00 -0.00 0.10 0.01 -0.03 0.01 -0.04 -0.03 55 56 57 A A A Frequencies -- 771.2318 778.5304 785.5463 Red. masses -- 2.3067 5.1443 3.6201 Frc consts -- 0.8084 1.8371 1.3162 IR Inten -- 48.3074 5.0109 11.7597 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 0.04 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 -0.04 -0.02 0.03 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.02 0.02 -0.02 -0.11 0.07 -0.10 -0.03 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 12 6 0.01 -0.00 -0.00 0.08 0.00 -0.05 -0.04 0.02 0.06 13 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 14 6 -0.01 0.00 -0.00 0.04 -0.09 0.12 -0.16 0.12 -0.15 15 6 -0.00 0.00 0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.07 16 6 0.03 0.01 -0.00 -0.01 -0.02 0.02 0.21 -0.00 -0.04 17 6 -0.07 -0.12 -0.07 -0.06 0.09 -0.04 -0.08 0.05 0.01 18 6 0.02 0.15 0.03 -0.09 0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.03 -0.02 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.09 -0.11 -0.04 -0.09 0.11 -0.09 -0.01 0.05 -0.02 21 6 0.06 0.02 -0.02 0.20 -0.08 -0.11 0.05 -0.02 -0.05 22 6 -0.01 -0.07 -0.03 0.17 -0.04 -0.08 0.04 0.01 -0.04 23 6 0.07 0.11 0.03 0.05 -0.08 0.06 -0.00 -0.04 0.02 24 6 -0.04 -0.07 0.03 -0.05 0.02 0.18 -0.01 0.02 0.05 25 6 0.01 0.02 0.05 -0.07 -0.01 0.22 -0.01 -0.01 0.05 26 6 -0.00 0.00 0.00 0.05 0.05 0.01 -0.05 -0.05 -0.00 27 6 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.02 28 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.02 30 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 31 6 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 32 1 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.00 0.03 0.01 34 1 0.01 0.01 0.01 -0.06 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 0.73 0.25 -0.11 -0.27 -0.14 -0.12 -0.17 -0.05 37 1 0.20 0.25 0.06 0.21 -0.28 0.09 0.03 -0.11 -0.02 38 1 -0.02 -0.03 -0.03 0.04 -0.02 -0.11 -0.02 0.01 -0.05 39 1 -0.01 -0.00 0.02 -0.11 0.03 0.06 -0.03 -0.01 0.03 40 1 0.20 0.29 0.10 0.11 -0.24 0.24 0.03 -0.13 0.05 41 1 -0.01 0.00 0.01 -0.02 -0.11 -0.06 0.01 0.12 0.08 42 1 -0.00 -0.00 0.00 0.03 0.04 0.01 -0.04 -0.06 -0.01 43 1 -0.00 -0.00 0.00 0.07 0.09 0.03 -0.08 -0.10 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 0.00 0.00 0.10 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.00 0.02 0.02 -0.03 -0.13 -0.19 0.11 0.29 0.36 47 1 0.00 -0.00 0.00 -0.05 0.04 -0.08 0.11 -0.24 -0.00 48 1 0.01 -0.01 -0.00 -0.03 0.27 0.12 0.14 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.3060 845.5765 850.4479 Red. masses -- 1.5211 1.7303 2.4280 Frc consts -- 0.6208 0.7289 1.0346 IR Inten -- 54.8231 20.7924 13.1362 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.01 0.02 -0.05 -0.02 0.04 -0.08 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.02 -0.00 0.02 9 7 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 6 0.00 0.02 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 0.02 -0.02 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 16 6 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.03 -0.00 0.03 17 6 -0.01 0.00 -0.00 0.06 -0.05 0.11 0.11 -0.10 0.18 18 6 -0.00 0.00 0.00 0.02 -0.04 0.01 0.05 -0.03 0.04 19 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 -0.00 0.00 0.02 0.04 0.01 0.00 -0.01 0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.04 0.06 0.04 -0.04 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.06 0.05 0.06 -0.07 23 6 -0.00 -0.00 -0.00 0.03 0.02 0.01 0.02 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.02 0.05 0.03 -0.10 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.02 0.04 0.04 -0.08 -0.04 0.05 26 6 -0.02 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 27 6 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 28 6 0.03 0.06 0.02 0.00 0.00 0.00 0.01 0.00 -0.00 29 6 -0.05 -0.09 -0.03 -0.00 -0.01 0.00 0.00 -0.01 0.01 30 6 -0.06 -0.10 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 31 6 0.05 0.09 0.03 0.00 0.01 0.00 -0.00 0.01 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 0.00 -0.01 0.02 0.02 -0.02 0.05 0.05 34 1 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.02 -0.02 0.01 0.04 -0.03 36 1 -0.02 0.00 -0.01 0.17 -0.05 0.18 0.25 -0.17 0.25 37 1 -0.01 -0.00 -0.00 0.31 0.51 0.08 -0.13 -0.38 -0.05 38 1 -0.00 -0.01 0.00 0.25 0.53 0.03 -0.22 -0.33 -0.15 39 1 0.01 -0.01 0.00 -0.18 -0.22 -0.06 0.09 0.42 0.03 40 1 -0.00 -0.00 -0.01 -0.14 -0.25 0.00 0.15 0.37 0.13 41 1 -0.06 -0.11 -0.04 -0.00 0.01 0.01 -0.01 0.03 0.01 42 1 0.32 0.57 0.20 0.01 0.02 0.01 0.01 0.02 0.02 43 1 0.31 0.57 0.19 0.01 0.01 0.01 0.03 0.01 0.01 44 1 -0.00 0.03 0.03 -0.01 0.01 0.02 -0.03 0.02 0.04 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 0.03 47 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.06 -0.03 61 62 63 A A A Frequencies -- 862.3328 867.1263 874.3853 Red. masses -- 1.5459 1.7733 3.6176 Frc consts -- 0.6773 0.7856 1.6296 IR Inten -- 30.7912 47.3101 19.5854 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 2 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.05 0.02 0.03 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.06 -0.02 -0.04 4 8 0.03 -0.03 0.01 -0.00 0.00 0.00 -0.12 0.11 -0.04 5 7 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.02 0.05 0.05 6 7 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.02 7 7 -0.02 0.03 0.03 -0.00 0.00 0.00 -0.01 0.02 0.02 8 7 -0.00 0.00 -0.00 0.01 0.02 0.00 0.02 -0.01 -0.00 9 7 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 10 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 11 6 0.08 -0.12 -0.11 0.00 -0.00 -0.00 0.04 -0.05 -0.08 12 6 -0.03 0.04 0.00 0.00 -0.00 -0.00 0.14 -0.15 -0.03 13 6 0.01 0.01 -0.04 -0.00 -0.00 0.00 -0.03 -0.05 0.16 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.03 0.05 -0.04 15 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.02 0.05 -0.02 0.00 -0.02 0.05 18 6 -0.00 0.00 -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 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.06 0.13 0.02 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 -0.01 23 6 -0.00 -0.00 -0.00 0.04 0.08 0.01 -0.00 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.03 -0.09 -0.02 -0.00 0.00 0.00 25 6 0.01 0.00 -0.00 -0.04 -0.09 -0.03 -0.00 0.00 0.00 26 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.06 -0.07 0.10 28 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.01 0.03 29 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.03 0.06 -0.12 30 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.06 0.06 -0.08 31 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.06 -0.00 0.00 0.00 -0.09 0.08 0.12 33 1 -0.41 0.62 0.60 -0.02 0.02 0.02 -0.21 0.34 0.28 34 1 -0.03 0.01 0.02 -0.00 -0.01 -0.00 0.10 -0.05 -0.09 35 1 -0.02 -0.02 0.02 -0.01 -0.01 0.02 0.07 0.08 -0.06 36 1 -0.02 0.02 -0.03 -0.08 -0.03 -0.07 0.03 -0.04 0.07 37 1 -0.00 0.00 0.00 0.12 0.25 0.04 -0.01 -0.02 -0.00 38 1 0.00 -0.00 0.01 0.15 0.26 0.07 -0.02 -0.02 -0.01 39 1 -0.01 -0.03 -0.00 0.31 0.56 0.10 -0.00 0.01 -0.00 40 1 -0.01 -0.03 -0.01 0.26 0.50 0.07 -0.00 0.00 0.00 41 1 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 0.13 -0.05 0.03 42 1 -0.02 -0.00 0.03 0.00 -0.00 -0.00 0.07 0.02 -0.13 43 1 0.03 -0.02 -0.01 -0.00 -0.00 -0.00 -0.14 0.07 0.05 44 1 -0.07 0.04 0.10 0.00 -0.00 -0.00 0.20 -0.24 -0.41 45 1 0.05 -0.05 -0.02 0.00 0.00 -0.00 -0.16 0.14 0.02 46 1 0.01 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.07 0.03 47 1 0.00 -0.03 -0.04 0.00 -0.01 -0.00 -0.01 0.10 0.15 48 1 0.02 0.05 0.03 0.00 0.01 0.00 -0.05 -0.19 -0.09 64 65 66 A A A Frequencies -- 894.2882 911.8844 921.4317 Red. masses -- 1.4099 1.5701 4.9116 Frc consts -- 0.6644 0.7692 2.4570 IR Inten -- 10.2041 31.7382 6.3685 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 0.01 13 6 0.00 0.00 -0.01 0.04 0.05 0.01 -0.00 -0.01 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 -0.07 0.02 15 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.08 16 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.08 0.00 -0.07 17 6 0.00 0.00 -0.00 0.01 0.01 -0.04 -0.15 -0.07 0.33 18 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.15 0.09 -0.11 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 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.01 0.07 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.13 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 27 6 -0.00 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 -0.03 -0.04 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.02 -0.00 29 6 0.00 -0.00 0.01 -0.02 -0.04 0.01 -0.00 -0.02 0.02 30 6 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 31 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 32 1 -0.42 0.64 0.59 -0.00 -0.02 0.01 0.00 -0.00 -0.00 33 1 0.06 -0.09 -0.09 0.01 0.01 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.04 0.01 -0.00 0.00 -0.03 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.01 0.02 -0.05 0.11 -0.18 0.48 37 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.01 0.11 38 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.14 -0.10 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.43 0.78 0.25 0.13 0.24 0.06 42 1 -0.00 -0.00 0.01 0.08 0.16 0.08 0.02 0.05 0.04 43 1 0.01 -0.00 -0.01 -0.00 -0.05 -0.04 0.01 -0.04 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.12 0.02 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.10 0.02 0.02 0.00 0.03 0.01 46 1 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.05 0.06 -0.08 48 1 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.32 0.16 67 68 69 A A A Frequencies -- 934.9430 957.7063 972.3173 Red. masses -- 2.8525 1.3786 5.8883 Frc consts -- 1.4691 0.7450 3.2798 IR Inten -- 32.7896 3.3045 17.0799 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 2 9 0.03 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.07 0.02 0.05 0.01 0.00 -0.00 0.02 -0.00 -0.01 4 8 -0.07 0.06 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 5 7 0.01 -0.01 0.03 -0.00 -0.01 -0.00 0.03 -0.10 0.11 6 7 -0.06 0.03 -0.06 0.00 0.00 0.00 -0.14 -0.13 0.05 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.31 -0.21 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.22 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.16 -0.03 0.14 12 6 0.09 -0.10 0.14 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 13 6 0.04 -0.03 0.05 0.02 0.04 0.00 0.08 0.12 -0.00 14 6 0.01 0.01 0.01 -0.01 0.01 0.02 0.01 0.07 0.09 15 6 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.08 -0.06 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.03 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.01 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 0.00 27 6 0.02 0.10 -0.13 -0.01 -0.03 0.00 0.02 0.01 0.05 28 6 0.04 -0.03 -0.06 -0.01 -0.01 0.00 -0.02 -0.00 0.01 29 6 0.04 -0.04 0.16 0.05 0.10 0.02 -0.02 0.00 -0.05 30 6 0.02 -0.05 0.02 -0.06 -0.10 -0.03 0.01 0.02 0.01 31 6 -0.03 0.04 -0.01 0.02 0.02 0.01 0.01 -0.00 0.01 32 1 -0.03 -0.11 0.04 -0.00 0.00 -0.00 -0.31 -0.25 0.06 33 1 0.00 0.04 0.00 0.01 -0.00 0.01 -0.16 -0.36 0.26 34 1 -0.02 0.02 -0.02 -0.02 0.00 0.00 -0.08 0.05 0.02 35 1 0.04 0.07 0.03 -0.02 -0.01 0.02 0.02 0.10 0.15 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.03 -0.00 0.04 37 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 41 1 -0.12 -0.18 -0.26 0.08 0.14 0.07 -0.10 -0.16 0.02 42 1 -0.11 -0.14 0.12 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.22 0.07 -0.16 0.31 0.58 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.10 -0.44 -0.03 -0.02 0.01 -0.01 0.02 0.06 45 1 -0.39 0.30 0.21 0.00 -0.04 -0.02 -0.04 -0.19 -0.06 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.03 -0.02 47 1 0.02 -0.05 -0.02 -0.00 -0.02 -0.02 0.02 -0.15 -0.10 48 1 0.02 -0.04 -0.02 0.00 0.00 -0.00 0.04 -0.09 -0.06 70 71 72 A A A Frequencies -- 975.9672 981.5457 996.6780 Red. masses -- 3.5762 1.3342 1.3622 Frc consts -- 2.0070 0.7573 0.7973 IR Inten -- 3.9167 0.0439 0.2999 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 0.05 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.03 -0.09 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.03 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.09 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 0.14 0.15 0.05 0.01 0.01 0.00 0.00 0.00 -0.00 14 6 0.04 0.14 0.18 0.00 0.00 0.01 -0.00 -0.00 -0.00 15 6 -0.05 -0.16 -0.13 -0.00 -0.01 -0.00 0.00 0.00 0.00 16 6 -0.06 -0.03 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.03 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 0.00 18 6 -0.02 0.03 -0.06 0.00 0.02 0.00 -0.00 -0.01 -0.00 19 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.01 -0.03 -0.00 0.01 0.01 0.00 21 6 -0.01 -0.00 0.01 0.05 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 0.01 25 6 0.01 -0.01 -0.01 0.02 0.05 0.01 -0.05 -0.10 -0.02 26 6 -0.03 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.02 0.04 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 0.11 0.09 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.09 0.11 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.10 0.05 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 35 1 0.14 0.32 0.33 0.00 0.01 0.00 -0.01 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 37 1 0.02 0.03 0.04 -0.26 -0.51 -0.07 -0.15 -0.29 -0.04 38 1 -0.01 -0.06 0.04 0.28 0.56 0.09 0.15 0.31 0.05 39 1 0.03 -0.06 -0.00 0.16 0.31 0.06 -0.26 -0.52 -0.09 40 1 0.04 0.02 -0.00 -0.15 -0.31 -0.05 0.27 0.55 0.09 41 1 -0.12 -0.20 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 42 1 0.07 0.11 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.07 -0.10 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 -0.19 -0.18 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 45 1 0.00 -0.16 -0.07 0.00 -0.01 -0.00 -0.01 0.00 0.00 46 1 0.06 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 0.06 -0.35 -0.18 0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.26 -0.17 0.00 -0.00 -0.00 -0.00 0.01 0.00 73 74 75 A A A Frequencies -- 1005.0044 1017.2025 1031.1797 Red. masses -- 2.7846 2.1687 3.0638 Frc consts -- 1.6571 1.3221 1.9194 IR Inten -- 25.0545 6.2501 13.7632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.02 -0.00 -0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 4 8 0.06 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.01 -0.02 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.14 0.05 -0.05 0.08 -0.04 0.05 -0.09 7 7 0.01 -0.03 0.05 -0.00 0.01 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.01 0.03 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.02 -0.02 0.00 -0.05 0.06 12 6 0.02 -0.06 0.06 -0.02 -0.05 -0.08 0.02 0.02 -0.02 13 6 0.07 0.21 -0.06 -0.06 0.12 0.13 -0.07 -0.03 -0.00 14 6 -0.10 -0.02 -0.04 -0.08 0.05 -0.00 0.00 0.01 0.01 15 6 0.04 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.04 16 6 0.01 -0.00 -0.02 -0.03 -0.00 0.05 -0.01 -0.00 0.04 17 6 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.01 18 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.03 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.03 0.02 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.04 -0.13 22 6 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.09 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 0.15 26 6 -0.05 -0.05 -0.03 -0.00 -0.03 0.01 0.01 0.02 0.00 27 6 0.03 -0.00 0.08 0.01 0.03 -0.07 0.00 -0.01 -0.01 28 6 -0.02 -0.00 0.02 0.02 -0.00 -0.03 0.00 0.00 -0.00 29 6 -0.02 0.03 -0.08 0.01 -0.03 0.07 0.00 0.00 0.01 30 6 0.02 -0.01 0.03 -0.00 0.01 -0.02 0.00 -0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.12 0.11 0.02 0.08 -0.08 -0.01 -0.09 0.09 33 1 0.02 -0.01 0.03 0.02 0.06 -0.03 -0.05 -0.11 0.08 34 1 -0.16 0.06 0.03 0.16 -0.07 0.00 0.06 -0.03 0.00 35 1 -0.32 -0.37 -0.17 -0.27 -0.26 -0.16 -0.01 -0.00 0.02 36 1 -0.05 0.03 -0.03 -0.05 0.02 -0.02 0.10 -0.03 0.02 37 1 0.01 0.02 -0.01 0.00 0.00 -0.01 0.03 0.04 -0.41 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 -0.34 0.15 0.15 39 1 -0.01 0.03 0.01 -0.01 -0.01 -0.00 0.07 0.04 -0.39 40 1 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.37 0.15 0.11 41 1 -0.15 -0.19 0.14 0.06 -0.03 -0.23 0.04 0.04 -0.01 42 1 -0.02 0.11 -0.06 0.01 -0.01 0.08 -0.02 -0.00 0.00 43 1 -0.11 -0.07 0.17 0.08 -0.00 -0.17 0.02 0.01 -0.01 44 1 0.13 -0.02 -0.20 -0.13 -0.16 0.00 0.05 0.10 0.07 45 1 -0.28 -0.03 0.03 0.08 -0.07 -0.08 0.06 -0.02 -0.03 46 1 -0.07 -0.20 -0.22 -0.16 -0.35 -0.14 -0.04 -0.05 0.05 47 1 -0.10 0.18 -0.02 -0.10 0.41 0.30 0.00 0.12 0.15 48 1 -0.12 0.26 0.13 -0.24 -0.16 -0.08 -0.05 -0.17 -0.09 76 77 78 A A A Frequencies -- 1033.8202 1056.6157 1072.8774 Red. masses -- 3.2964 2.6427 2.5990 Frc consts -- 2.0758 1.7383 1.7626 IR Inten -- 65.8962 35.1622 84.5974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.02 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 -0.01 0.03 -0.04 -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 0.02 0.01 0.01 -0.04 -0.16 0.00 0.13 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.05 -0.04 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 -0.01 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 -0.07 -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 0.07 -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 0.09 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.03 0.02 -0.07 0.10 -0.00 -0.03 0.04 27 6 0.01 0.01 0.04 -0.06 0.06 -0.06 -0.01 0.02 -0.02 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.08 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.05 0.05 -0.06 -0.01 0.01 -0.02 31 6 0.00 0.01 0.01 0.04 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.03 0.20 -0.19 -0.00 -0.04 0.05 -0.00 -0.01 0.01 33 1 0.12 0.27 -0.20 -0.07 -0.15 0.11 -0.01 -0.03 0.03 34 1 -0.14 0.05 -0.01 0.05 -0.03 -0.03 0.07 -0.07 -0.02 35 1 -0.05 -0.07 -0.03 0.03 0.01 -0.17 -0.15 -0.16 0.26 36 1 -0.00 0.01 -0.02 -0.24 0.10 -0.09 0.66 -0.29 0.22 37 1 0.02 0.03 -0.23 0.00 0.03 -0.13 0.01 -0.06 0.18 38 1 -0.19 0.09 0.05 -0.08 0.04 -0.04 0.06 -0.03 0.05 39 1 0.02 0.04 -0.20 -0.05 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.22 0.08 0.06 -0.11 0.06 0.02 0.10 -0.05 -0.03 41 1 -0.09 -0.09 0.09 0.07 0.02 -0.33 0.05 -0.01 -0.17 42 1 0.01 0.04 -0.03 0.25 -0.16 0.08 0.07 -0.04 0.03 43 1 -0.05 -0.03 0.08 0.02 0.04 -0.19 0.02 0.01 -0.09 44 1 -0.05 -0.20 -0.19 -0.17 -0.09 0.11 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.09 0.25 -0.07 -0.08 0.03 -0.04 -0.04 46 1 0.06 0.09 -0.07 0.07 0.06 -0.12 0.03 0.14 0.13 47 1 -0.00 -0.16 -0.23 -0.02 -0.16 -0.26 0.03 -0.05 0.01 48 1 0.08 0.28 0.15 0.07 0.36 0.19 0.06 -0.02 -0.00 79 80 81 A A A Frequencies -- 1096.6768 1111.0678 1123.5495 Red. masses -- 3.2121 2.1422 1.9251 Frc consts -- 2.2761 1.5581 1.4319 IR Inten -- 51.7072 12.0514 2.9788 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.03 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 8 7 0.08 -0.04 0.03 0.01 -0.02 0.06 -0.04 0.04 -0.07 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 -0.00 0.01 -0.01 -0.00 0.03 -0.04 0.00 0.04 -0.05 12 6 -0.02 0.03 0.05 -0.00 0.00 0.05 0.01 -0.04 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.10 -0.10 0.07 -0.06 14 6 -0.05 -0.17 -0.08 -0.02 0.18 0.00 0.05 -0.05 0.08 15 6 0.01 0.14 -0.03 0.05 -0.10 0.03 -0.01 0.02 -0.04 16 6 -0.11 0.01 0.19 -0.02 -0.04 0.02 0.04 0.02 -0.06 17 6 -0.02 0.01 -0.02 0.01 0.01 -0.04 -0.01 -0.01 0.05 18 6 -0.01 0.01 -0.05 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 20 6 -0.04 0.03 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 22 6 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.01 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.05 0.01 -0.01 0.04 27 6 -0.07 0.05 -0.02 -0.06 0.04 -0.04 -0.03 0.03 -0.04 28 6 -0.02 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 0.02 29 6 0.03 -0.02 0.01 0.03 -0.03 0.02 0.03 -0.02 0.02 30 6 -0.05 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.01 31 6 0.04 -0.02 0.01 0.05 -0.03 0.00 0.04 -0.02 0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.00 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.01 -0.04 0.03 0.01 -0.09 0.03 0.02 35 1 0.03 -0.10 -0.18 -0.01 0.13 -0.20 -0.07 -0.10 0.39 36 1 0.10 -0.06 0.03 0.26 -0.09 0.08 -0.30 0.12 -0.09 37 1 0.01 -0.02 0.07 0.03 -0.03 0.09 -0.05 0.05 -0.13 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.04 0.00 39 1 0.04 -0.02 0.03 0.05 -0.03 0.06 -0.07 0.06 -0.11 40 1 0.08 -0.04 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.05 0.02 -0.09 0.02 0.07 -0.14 0.11 0.04 -0.27 42 1 0.42 -0.22 -0.00 0.43 -0.25 0.00 0.41 -0.23 0.01 43 1 -0.15 0.03 0.14 -0.17 0.03 0.19 -0.14 0.02 0.17 44 1 -0.04 -0.03 -0.02 0.11 0.14 0.00 0.15 0.15 -0.00 45 1 -0.03 -0.02 0.03 -0.14 -0.06 0.01 -0.20 -0.14 -0.04 46 1 -0.07 0.12 0.29 -0.01 -0.26 -0.35 -0.00 0.09 0.17 47 1 0.07 0.15 0.30 -0.09 0.05 -0.18 0.05 -0.02 0.11 48 1 -0.04 -0.36 -0.17 -0.08 0.28 0.13 0.04 -0.19 -0.10 82 83 84 A A A Frequencies -- 1140.6759 1144.2107 1162.8545 Red. masses -- 1.4127 1.5399 2.0331 Frc consts -- 1.0830 1.1878 1.6198 IR Inten -- 19.3318 91.7570 42.1108 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.01 4 8 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 5 7 -0.00 0.00 -0.01 -0.03 0.02 -0.03 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.10 8 7 -0.01 -0.01 0.04 -0.03 0.01 -0.01 0.01 -0.01 0.01 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.11 -0.08 0.17 11 6 -0.00 -0.01 0.01 -0.00 -0.03 0.04 -0.09 0.03 -0.09 12 6 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.04 -0.03 -0.01 13 6 0.01 -0.01 0.01 0.01 -0.03 0.06 -0.02 0.03 0.02 14 6 -0.01 0.02 -0.02 -0.02 -0.00 0.03 0.02 -0.00 -0.02 15 6 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 16 6 0.01 -0.01 0.01 0.03 0.01 -0.04 -0.02 -0.00 0.02 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.07 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.02 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.06 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.03 -0.03 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.01 0.02 0.02 -0.10 0.00 -0.00 -0.01 27 6 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 28 6 0.01 -0.00 -0.00 0.07 -0.02 -0.04 0.02 -0.01 -0.01 29 6 0.00 0.00 -0.00 0.05 -0.01 -0.04 0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.05 0.01 0.05 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 32 1 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.49 0.52 33 1 -0.01 -0.02 0.01 -0.04 -0.08 0.06 -0.48 -0.35 0.04 34 1 0.04 -0.01 -0.00 0.14 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.01 0.01 -0.06 -0.06 -0.03 0.09 0.05 0.02 -0.07 36 1 -0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 37 1 -0.19 0.13 -0.34 0.01 -0.01 0.01 0.00 -0.00 0.01 38 1 0.39 -0.22 0.14 -0.03 0.02 -0.02 -0.00 -0.00 0.00 39 1 -0.19 0.17 -0.43 0.01 -0.01 0.03 0.00 -0.00 0.00 40 1 0.47 -0.26 0.14 -0.06 0.03 -0.01 0.01 -0.00 -0.00 41 1 -0.04 -0.00 0.06 -0.26 0.01 0.41 -0.04 -0.00 0.06 42 1 -0.01 0.01 -0.00 0.33 -0.16 -0.06 -0.01 0.00 0.00 43 1 -0.01 -0.00 0.03 -0.34 0.00 0.55 -0.04 0.00 0.05 44 1 -0.02 -0.03 -0.00 -0.10 -0.14 -0.03 -0.05 -0.04 0.01 45 1 0.03 0.03 0.01 0.15 0.16 0.05 -0.04 -0.06 -0.03 46 1 0.00 -0.03 -0.05 -0.03 -0.05 0.00 0.02 0.05 0.01 47 1 -0.01 0.01 -0.03 -0.01 0.06 0.06 0.01 -0.06 -0.05 48 1 -0.01 0.05 0.03 -0.03 -0.04 -0.02 0.04 0.03 0.02 85 86 87 A A A Frequencies -- 1170.2312 1184.2339 1199.2687 Red. masses -- 2.7329 2.3665 1.4378 Frc consts -- 2.2050 1.9553 1.2184 IR Inten -- 26.8030 174.1366 16.0361 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 -0.01 -0.07 0.03 0.04 0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.02 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.03 0.04 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 7 -0.01 0.01 -0.04 0.03 -0.02 0.04 0.00 -0.00 0.00 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.03 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.03 10 6 0.03 -0.02 0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 11 6 -0.03 -0.01 -0.00 0.01 0.03 -0.03 0.00 0.00 -0.00 12 6 -0.03 0.05 0.06 -0.02 0.02 0.01 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.04 -0.02 -0.04 -0.00 0.00 0.01 14 6 -0.11 0.03 0.12 -0.03 -0.01 0.04 0.00 -0.00 -0.00 15 6 0.10 -0.01 -0.05 0.03 0.00 -0.02 -0.00 0.00 0.00 16 6 0.08 0.01 -0.09 0.03 0.00 -0.03 -0.01 0.00 0.01 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.02 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.02 -0.02 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 20 6 0.03 -0.02 0.02 0.01 -0.01 0.01 0.03 -0.02 0.03 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 23 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.10 0.07 -0.09 24 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.00 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.00 0.04 26 6 0.01 0.00 0.02 0.06 -0.05 0.06 -0.00 0.00 -0.00 27 6 -0.00 -0.01 0.03 -0.07 0.04 -0.00 0.00 -0.00 -0.00 28 6 -0.06 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 0.03 0.19 -0.08 -0.09 -0.01 0.00 0.00 32 1 0.01 -0.09 0.11 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 33 1 -0.17 -0.16 0.04 0.07 0.10 -0.06 0.01 0.01 -0.01 34 1 -0.14 0.06 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 35 1 -0.26 -0.07 0.39 -0.04 0.01 0.12 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.20 -0.09 0.10 37 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.08 0.09 -0.38 38 1 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.54 -0.28 0.05 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.14 0.48 40 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.29 0.14 0.01 41 1 0.10 0.01 -0.12 -0.37 0.05 0.51 0.01 -0.00 -0.00 42 1 -0.02 0.01 -0.01 -0.50 0.25 0.08 0.01 -0.01 -0.00 43 1 0.15 0.00 -0.24 0.05 0.03 -0.16 -0.00 -0.00 0.01 44 1 -0.11 -0.11 -0.05 0.05 0.12 0.04 0.01 0.02 0.01 45 1 0.06 0.15 0.10 -0.09 -0.20 -0.06 -0.01 -0.02 -0.01 46 1 -0.14 -0.33 -0.06 -0.04 -0.08 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.07 0.07 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.05 -0.06 -0.03 0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 1212.7987 1220.2874 1230.6012 Red. masses -- 2.1913 2.0975 2.1530 Frc consts -- 1.8990 1.8402 1.9210 IR Inten -- 41.3584 1.0278 1.8354 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.01 -0.00 0.00 2 9 -0.04 0.02 0.03 -0.01 0.00 0.01 -0.00 0.00 0.00 3 9 0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.04 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 5 7 -0.08 0.05 -0.10 -0.02 0.01 -0.02 -0.00 0.00 -0.00 6 7 0.02 -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 -0.05 0.02 0.01 -0.03 9 7 -0.00 0.00 -0.00 0.03 -0.02 0.03 -0.05 0.03 -0.05 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.02 -0.07 0.07 -0.00 -0.02 0.01 -0.00 -0.00 0.00 12 6 0.05 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 0.00 13 6 -0.09 0.04 -0.09 -0.03 0.02 -0.02 -0.01 0.01 -0.00 14 6 0.04 0.02 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 15 6 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 16 6 -0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 0.00 0.00 17 6 0.02 -0.01 0.02 -0.09 0.05 -0.05 -0.07 0.04 -0.04 18 6 0.02 -0.00 -0.02 -0.06 0.01 0.03 -0.05 0.01 0.02 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.02 20 6 -0.03 0.02 -0.03 0.07 -0.05 0.10 0.08 -0.05 0.08 21 6 -0.01 0.01 -0.01 0.06 -0.04 0.02 -0.07 0.04 -0.02 22 6 0.01 -0.01 0.02 -0.04 0.03 -0.06 0.04 -0.02 -0.01 23 6 0.01 -0.01 0.01 -0.10 0.06 -0.07 0.15 -0.10 0.14 24 6 0.02 -0.01 0.01 -0.06 0.04 -0.05 -0.01 0.00 0.03 25 6 -0.02 0.01 -0.01 0.06 -0.04 0.06 0.00 0.01 -0.06 26 6 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 27 6 -0.03 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.02 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.01 -0.00 -0.00 0.00 30 6 0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.00 31 6 0.12 -0.04 -0.06 0.04 -0.01 -0.02 0.01 -0.00 -0.01 32 1 0.06 0.12 -0.08 0.02 0.04 -0.03 0.00 0.00 -0.00 33 1 -0.20 -0.27 0.14 -0.05 -0.07 0.03 -0.01 -0.01 0.00 34 1 -0.28 0.11 0.02 -0.11 0.05 0.01 -0.05 0.02 0.00 35 1 -0.03 -0.06 0.04 0.04 0.01 -0.02 0.04 0.02 -0.03 36 1 -0.18 0.09 -0.08 0.52 -0.25 0.25 0.45 -0.21 0.22 37 1 -0.02 0.02 -0.04 0.13 -0.09 0.19 -0.23 0.18 -0.51 38 1 0.11 -0.06 0.03 -0.24 0.14 -0.10 -0.05 0.04 -0.02 39 1 0.05 -0.05 0.12 -0.14 0.12 -0.29 -0.07 0.07 -0.18 40 1 -0.09 0.04 -0.02 0.34 -0.19 0.11 -0.38 0.21 -0.12 41 1 0.05 0.02 -0.15 0.03 0.01 -0.07 0.02 0.00 -0.04 42 1 -0.13 0.05 0.06 -0.04 0.01 0.02 -0.02 0.01 0.01 43 1 -0.02 -0.02 0.07 -0.02 -0.01 0.06 -0.02 -0.00 0.04 44 1 -0.10 -0.34 -0.25 -0.02 -0.07 -0.06 0.00 -0.01 -0.01 45 1 0.16 0.47 0.21 0.03 0.11 0.05 0.01 0.02 0.01 46 1 0.03 0.06 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 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1235.2556 1256.8506 1264.8867 Red. masses -- 1.7005 3.9005 1.7331 Frc consts -- 1.5287 3.6303 1.6337 IR Inten -- 25.2151 3.8363 50.6909 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.06 -0.02 -0.05 0.01 -0.01 0.00 3 9 0.00 -0.00 -0.00 -0.08 0.03 0.05 -0.05 0.02 0.02 4 8 0.00 0.00 -0.00 0.03 -0.00 -0.01 0.00 0.00 -0.01 5 7 -0.12 -0.06 -0.02 -0.06 0.01 -0.05 0.01 -0.00 0.01 6 7 0.10 0.05 0.02 0.02 -0.01 0.02 -0.00 0.00 -0.00 7 7 -0.06 0.03 -0.08 0.02 0.01 0.00 -0.00 -0.00 -0.00 8 7 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.02 -0.04 0.06 -0.01 -0.03 0.03 0.00 0.01 -0.01 12 6 0.06 0.04 -0.00 0.04 -0.01 0.03 -0.01 0.01 -0.00 13 6 -0.00 -0.00 -0.01 -0.06 0.04 -0.10 0.04 -0.02 -0.02 14 6 0.00 -0.00 -0.00 0.05 0.03 -0.01 -0.03 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 17 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.01 -0.07 0.19 -0.10 0.03 0.08 27 6 -0.00 0.00 -0.00 0.04 -0.02 -0.02 0.02 -0.02 0.02 28 6 -0.01 0.00 0.00 0.19 -0.06 -0.14 0.15 -0.08 -0.02 29 6 -0.00 -0.00 0.00 0.04 0.01 -0.09 0.05 -0.02 -0.02 30 6 0.01 -0.00 -0.00 -0.14 0.09 -0.04 -0.02 0.02 -0.03 31 6 0.01 -0.00 -0.01 -0.11 -0.01 0.22 -0.03 0.03 -0.05 32 1 -0.17 -0.48 0.39 0.02 0.03 -0.02 -0.01 -0.01 0.01 33 1 0.53 0.46 -0.12 -0.05 -0.07 0.05 0.01 0.02 -0.01 34 1 -0.03 0.01 0.00 -0.29 0.12 0.00 -0.17 0.07 0.00 35 1 -0.01 -0.01 -0.00 -0.09 -0.14 0.04 0.05 0.09 0.00 36 1 0.00 -0.00 0.00 0.04 -0.02 0.03 -0.01 0.01 -0.01 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 39 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.00 41 1 0.00 0.00 -0.01 -0.17 -0.02 0.35 0.33 -0.02 -0.49 42 1 -0.01 0.00 0.01 0.16 -0.05 -0.11 -0.38 0.21 -0.01 43 1 -0.00 -0.00 0.02 0.14 0.11 -0.57 -0.32 0.01 0.49 44 1 0.02 -0.02 -0.01 0.03 -0.06 -0.09 -0.01 0.02 0.01 45 1 0.07 0.11 0.02 -0.02 0.17 0.07 0.00 -0.04 -0.02 46 1 -0.00 0.00 0.00 0.03 0.06 0.01 -0.02 -0.04 -0.01 47 1 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.01 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 -- 1299.2182 1307.9014 1320.6667 Red. masses -- 4.7421 3.0258 1.5774 Frc consts -- 4.7161 3.0495 1.6210 IR Inten -- 22.3850 47.0293 4.6521 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 5 7 0.00 0.00 0.00 -0.11 -0.06 -0.01 -0.02 0.01 -0.01 6 7 -0.00 -0.00 -0.00 -0.15 -0.08 -0.02 0.02 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.07 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 -0.01 -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 -0.03 0.04 -0.01 -0.02 -0.00 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.06 -0.01 0.02 16 6 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 17 6 0.14 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.09 -0.08 0.29 0.00 0.00 -0.00 -0.00 -0.01 0.02 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.11 0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.03 21 6 -0.00 0.03 -0.15 0.00 -0.00 0.00 0.00 -0.00 0.02 22 6 0.11 -0.06 0.02 -0.00 0.00 0.00 -0.02 0.01 0.01 23 6 -0.08 0.02 0.12 0.00 -0.00 -0.00 0.03 -0.01 -0.04 24 6 0.05 -0.00 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.02 25 6 0.06 -0.03 -0.05 -0.00 0.00 0.00 -0.03 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.03 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.00 -0.05 28 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 29 6 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 30 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.03 31 6 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.03 -0.03 0.05 32 1 0.01 0.01 -0.00 0.46 0.60 -0.33 -0.02 -0.03 0.02 33 1 0.01 0.01 -0.00 0.22 0.16 -0.01 -0.03 -0.02 0.00 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.18 0.08 0.01 35 1 0.08 0.06 -0.02 0.06 0.09 0.02 0.43 0.70 0.25 36 1 0.12 -0.01 -0.07 -0.00 -0.00 -0.00 0.02 -0.01 0.00 37 1 -0.07 0.09 -0.37 0.00 -0.00 0.00 -0.01 0.00 -0.01 38 1 0.07 -0.03 0.02 0.00 -0.00 0.00 -0.02 0.01 0.01 39 1 0.16 -0.12 0.22 -0.00 0.00 -0.00 0.01 -0.01 0.04 40 1 0.52 -0.26 0.01 -0.00 0.00 0.00 0.02 -0.01 0.01 41 1 -0.04 -0.00 0.07 0.00 -0.00 -0.00 -0.05 -0.01 0.08 42 1 0.07 -0.04 -0.00 -0.01 0.00 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 -0.06 44 1 0.01 0.02 0.02 0.16 0.19 0.07 0.10 0.15 0.09 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.08 0.02 46 1 -0.02 -0.01 0.05 -0.01 -0.02 -0.01 -0.04 -0.17 -0.08 47 1 0.01 0.01 0.04 -0.00 0.02 0.00 -0.04 0.14 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.00 0.00 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.5702 1330.4662 1340.9948 Red. masses -- 2.6409 4.8263 2.5744 Frc consts -- 2.7341 5.0335 2.7276 IR Inten -- 9.5820 2.2290 3.8390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.03 -0.00 -0.01 5 7 -0.02 0.00 -0.01 -0.12 -0.00 -0.07 0.16 0.04 0.07 6 7 0.01 -0.00 0.01 0.04 -0.01 0.04 -0.03 0.02 -0.05 7 7 0.02 0.00 0.01 0.10 0.02 0.05 -0.15 -0.04 -0.06 8 7 -0.01 -0.02 0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.03 -0.05 0.03 11 6 -0.01 -0.01 -0.00 -0.08 -0.03 -0.02 0.12 0.03 0.05 12 6 0.01 -0.01 -0.00 0.05 -0.03 0.01 -0.07 -0.02 -0.02 13 6 -0.00 0.01 0.00 -0.03 0.05 -0.00 -0.04 0.02 -0.01 14 6 -0.02 -0.02 -0.03 -0.03 -0.05 -0.03 -0.01 -0.02 -0.03 15 6 0.02 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.02 17 6 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 18 6 0.04 0.03 -0.12 -0.01 -0.00 0.02 -0.00 -0.00 0.02 19 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.02 -0.01 0.07 -0.01 0.00 0.01 0.01 0.00 -0.02 21 6 -0.02 0.03 -0.11 0.00 -0.00 0.01 -0.00 0.00 -0.00 22 6 0.08 -0.04 -0.03 -0.00 0.00 0.00 -0.01 0.00 -0.00 23 6 -0.16 0.05 0.20 0.03 -0.01 -0.03 -0.00 0.00 0.00 24 6 -0.01 0.02 -0.09 -0.00 -0.00 0.01 0.00 -0.00 0.01 25 6 0.13 -0.06 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.19 -0.12 0.03 0.06 -0.04 0.02 27 6 -0.00 0.00 0.00 -0.10 -0.01 0.19 -0.02 -0.01 0.06 28 6 -0.00 0.00 -0.00 -0.07 0.10 -0.18 -0.02 0.04 -0.07 29 6 0.00 -0.00 -0.00 0.17 -0.10 0.01 0.05 -0.03 0.00 30 6 -0.00 0.00 0.00 -0.08 -0.01 0.16 -0.03 -0.00 0.06 31 6 -0.00 0.00 -0.00 -0.09 0.12 -0.19 -0.02 0.03 -0.05 32 1 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.01 -0.02 33 1 -0.03 -0.02 0.00 -0.16 -0.10 -0.00 0.17 0.07 0.05 34 1 0.02 -0.01 -0.01 0.04 -0.02 -0.01 -0.30 0.13 0.01 35 1 0.10 0.22 0.18 0.20 0.36 0.24 0.11 0.24 0.21 36 1 -0.14 0.05 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.00 37 1 0.13 -0.12 0.36 -0.04 0.03 -0.11 0.02 -0.02 0.06 38 1 0.32 -0.16 0.01 -0.09 0.05 -0.01 0.07 -0.04 0.01 39 1 -0.12 0.14 -0.44 0.03 -0.04 0.11 -0.02 0.02 -0.06 40 1 -0.39 0.20 -0.07 0.11 -0.06 0.02 -0.05 0.02 -0.01 41 1 0.00 -0.00 -0.00 0.07 -0.01 -0.10 0.00 -0.01 0.01 42 1 -0.00 0.00 0.00 -0.17 0.09 0.03 0.01 -0.01 0.01 43 1 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.05 -0.00 -0.08 44 1 0.05 0.07 0.03 0.29 0.34 0.10 -0.36 -0.45 -0.12 45 1 -0.03 -0.00 -0.00 -0.19 -0.10 -0.04 0.29 0.36 0.14 46 1 -0.01 -0.06 -0.05 -0.01 -0.08 -0.06 0.00 -0.05 -0.06 47 1 -0.02 0.05 -0.01 -0.03 0.07 -0.02 -0.03 0.06 -0.02 48 1 -0.04 0.03 0.03 -0.06 0.03 0.03 -0.04 0.03 0.03 100 101 102 A A A Frequencies -- 1348.0417 1376.4750 1382.4520 Red. masses -- 1.9747 1.5319 1.3942 Frc consts -- 2.1143 1.7100 1.5699 IR Inten -- 3.9213 23.4244 12.8256 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 5 7 -0.02 -0.00 -0.00 -0.01 -0.02 -0.01 0.02 0.02 0.02 6 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 8 7 0.01 0.02 -0.07 0.01 0.02 -0.05 -0.00 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 11 6 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 12 6 0.00 -0.00 -0.00 0.03 0.07 0.03 -0.06 -0.11 -0.06 13 6 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.05 -0.01 0.01 14 6 0.00 -0.00 0.05 0.04 0.01 -0.13 0.03 0.03 -0.06 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.02 16 6 0.01 -0.00 -0.01 -0.05 -0.00 0.08 -0.02 -0.01 0.04 17 6 0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.00 0.00 -0.01 18 6 -0.04 -0.04 0.17 -0.02 -0.01 0.05 -0.00 -0.00 0.01 19 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.04 0.01 -0.15 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 -0.00 0.00 -0.00 23 6 -0.02 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 -0.04 0.07 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 -0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 27 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.01 -0.02 31 6 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 32 1 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.04 33 1 -0.02 -0.00 -0.01 -0.02 -0.02 0.00 0.05 0.07 -0.03 34 1 -0.09 0.05 0.01 0.25 -0.10 -0.00 0.02 -0.00 -0.00 35 1 0.04 -0.06 -0.27 -0.22 -0.02 0.72 -0.24 -0.20 0.32 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.01 0.00 37 1 0.13 -0.13 0.41 0.01 -0.01 0.02 0.00 -0.00 -0.00 38 1 0.48 -0.26 0.09 0.09 -0.05 0.01 0.02 -0.01 0.00 39 1 -0.09 0.12 -0.40 -0.01 0.02 -0.07 -0.00 0.01 -0.02 40 1 -0.27 0.14 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.01 -0.00 0.02 0.01 0.01 -0.03 -0.01 0.01 -0.03 42 1 0.02 -0.01 0.00 -0.04 0.02 -0.00 -0.08 0.04 -0.00 43 1 0.01 -0.00 -0.01 -0.03 0.00 0.03 -0.03 0.01 0.02 44 1 0.05 0.08 0.04 -0.12 -0.24 -0.19 0.24 0.46 0.31 45 1 -0.02 -0.01 -0.01 -0.09 -0.32 -0.11 0.21 0.52 0.18 46 1 -0.01 0.03 0.06 0.04 -0.03 -0.17 0.01 -0.02 -0.11 47 1 0.02 -0.03 0.04 -0.05 0.04 -0.13 -0.00 -0.04 -0.09 48 1 0.01 -0.02 -0.03 -0.00 -0.01 0.04 0.03 -0.06 -0.00 103 104 105 A A A Frequencies -- 1391.3624 1407.2150 1427.0363 Red. masses -- 3.0763 1.2116 2.2533 Frc consts -- 3.5088 1.4137 2.7035 IR Inten -- 23.3137 7.9299 7.4714 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.04 5 7 -0.05 0.07 -0.11 -0.00 0.00 -0.00 0.04 0.03 -0.01 6 7 0.13 0.12 -0.03 0.00 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.11 -0.03 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.14 -0.17 0.08 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.19 0.03 0.10 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.00 -0.05 0.02 -0.00 -0.01 -0.00 -0.01 -0.02 0.02 13 6 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.08 14 6 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.03 0.04 15 6 -0.00 0.01 0.00 -0.00 -0.11 -0.07 0.01 -0.00 -0.01 16 6 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.01 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 18 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 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 -0.00 -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 -0.01 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 -0.01 0.09 -0.03 -0.08 27 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.09 0.05 0.00 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.14 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.08 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.04 -0.02 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.23 -0.27 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.22 -0.39 0.27 -0.01 -0.01 0.01 0.09 0.08 -0.02 34 1 0.25 -0.11 -0.01 -0.02 0.00 -0.00 0.61 -0.28 -0.02 35 1 -0.02 -0.04 -0.02 -0.05 -0.02 0.12 0.22 0.20 -0.18 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.02 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.05 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.03 -0.01 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.07 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 -0.01 0.00 -0.00 0.03 0.06 -0.23 42 1 -0.07 0.04 -0.01 -0.02 0.01 0.00 -0.30 0.19 -0.07 43 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.05 -0.09 44 1 0.25 0.35 0.16 0.03 0.05 0.03 -0.03 -0.11 -0.15 45 1 -0.31 -0.15 -0.04 -0.00 0.01 0.00 0.10 0.10 0.07 46 1 -0.03 -0.04 -0.03 0.25 0.36 0.37 -0.03 -0.02 0.09 47 1 0.03 -0.05 -0.04 -0.20 0.39 0.37 0.01 0.00 0.02 48 1 -0.01 -0.06 -0.02 0.01 0.53 0.13 -0.08 0.04 0.00 106 107 108 A A A Frequencies -- 1437.6960 1451.3998 1472.9326 Red. masses -- 3.0187 2.4036 2.0585 Frc consts -- 3.6762 2.9832 2.6312 IR Inten -- 23.1577 76.8738 104.3983 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.03 -0.00 0.03 -0.04 -0.00 0.04 5 7 -0.00 -0.00 0.00 0.07 0.12 -0.07 -0.06 -0.13 0.09 6 7 -0.00 -0.00 -0.00 -0.03 -0.05 0.03 0.03 0.05 -0.03 7 7 0.00 0.00 0.00 -0.04 -0.00 -0.02 0.03 0.00 0.02 8 7 -0.00 0.01 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.02 -0.04 0.02 11 6 -0.00 0.00 -0.00 -0.02 -0.07 0.07 0.01 0.08 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.01 0.03 0.04 -0.09 0.02 0.05 -0.11 14 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 16 6 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.02 17 6 -0.04 0.02 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.01 18 6 0.03 -0.04 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.00 -0.11 0.01 -0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.13 0.09 -0.12 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 6 0.09 -0.07 0.14 0.01 -0.00 0.01 0.00 -0.00 0.00 23 6 0.08 -0.03 -0.09 0.01 -0.00 -0.01 0.00 -0.00 -0.01 24 6 -0.12 0.08 -0.09 -0.01 0.01 -0.01 -0.01 0.00 -0.00 25 6 0.10 -0.07 0.12 0.01 -0.01 0.01 0.01 -0.01 0.00 26 6 0.03 -0.01 -0.03 -0.09 0.01 0.10 -0.05 0.00 0.07 27 6 -0.02 0.01 -0.00 0.06 -0.04 0.01 0.03 -0.02 0.01 28 6 0.00 -0.02 0.04 0.00 0.04 -0.11 0.01 0.02 -0.06 29 6 0.02 -0.01 -0.02 -0.06 0.02 0.05 -0.04 0.01 0.03 30 6 -0.02 0.01 -0.00 0.05 -0.03 0.00 0.03 -0.01 -0.01 31 6 -0.00 -0.01 0.03 0.00 0.02 -0.06 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.02 -0.11 0.10 0.02 0.11 -0.10 33 1 -0.00 0.00 -0.00 0.17 0.10 0.01 -0.15 -0.07 -0.03 34 1 0.02 -0.01 0.00 0.54 -0.24 -0.01 0.57 -0.26 -0.02 35 1 0.01 0.01 0.01 0.04 0.04 -0.01 0.08 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 -0.10 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 0.04 -0.10 0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 -0.35 0.16 0.07 -0.03 0.02 0.01 -0.03 0.02 -0.00 41 1 -0.00 0.02 -0.05 0.03 -0.05 0.08 0.03 -0.03 0.02 42 1 -0.08 0.05 -0.02 0.22 -0.14 0.05 0.11 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.03 0.05 0.01 -0.02 0.03 44 1 -0.01 -0.02 -0.01 0.27 0.22 -0.38 -0.21 -0.19 0.21 45 1 -0.01 -0.01 -0.00 0.26 -0.20 0.03 0.06 0.51 0.12 46 1 0.01 0.01 0.01 -0.00 0.00 0.05 -0.01 0.01 0.12 47 1 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.05 48 1 -0.01 0.00 0.00 -0.03 0.03 0.01 -0.13 0.04 0.01 109 110 111 A A A Frequencies -- 1487.0171 1488.8808 1492.2448 Red. masses -- 1.3331 1.1101 1.0937 Frc consts -- 1.7368 1.4498 1.4349 IR Inten -- 9.8329 4.0071 23.3625 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.05 -0.06 0.05 0.00 0.00 -0.00 -0.00 -0.01 0.00 6 7 0.04 0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.03 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.03 -0.05 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.01 0.03 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.06 0.01 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.01 0.01 15 6 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.05 -0.01 0.01 16 6 -0.01 0.01 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.02 17 6 -0.01 0.00 0.00 -0.03 0.01 -0.00 0.02 -0.01 -0.00 18 6 0.01 -0.00 -0.00 0.03 -0.01 0.01 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 22 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 26 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.00 -0.00 0.00 27 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.02 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 31 6 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 32 1 0.02 0.10 -0.10 -0.00 -0.01 0.01 0.00 0.01 -0.00 33 1 -0.07 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.00 34 1 -0.07 0.04 0.01 0.05 -0.02 0.00 0.06 -0.02 0.00 35 1 -0.01 -0.00 0.02 -0.03 0.03 0.13 0.05 0.08 -0.06 36 1 0.01 -0.01 0.01 0.03 -0.02 0.03 -0.02 0.02 -0.03 37 1 0.00 -0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.02 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.03 0.02 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.01 0.03 -0.02 0.01 -0.02 40 1 0.02 -0.01 0.00 0.05 -0.02 0.01 -0.04 0.02 -0.01 41 1 0.01 0.00 -0.04 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 42 1 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.00 43 1 0.02 0.00 -0.05 -0.01 -0.00 0.03 -0.00 0.00 0.00 44 1 0.25 0.16 -0.55 -0.05 -0.04 0.08 -0.01 -0.02 0.01 45 1 0.70 -0.15 0.05 -0.09 0.05 0.00 0.00 0.03 0.01 46 1 -0.05 -0.06 -0.00 -0.33 -0.39 0.08 0.16 0.11 -0.55 47 1 0.05 -0.06 0.08 0.34 -0.38 0.44 -0.06 0.18 0.38 48 1 0.06 0.05 0.01 0.28 0.36 0.08 0.65 -0.14 -0.04 112 113 114 A A A Frequencies -- 1498.8803 1507.0828 1532.6109 Red. masses -- 2.9362 2.9768 6.3171 Frc consts -- 3.8866 3.9836 8.7424 IR Inten -- 4.8018 258.8813 44.6950 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 0.00 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 0.01 0.01 -0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 8 7 0.05 -0.03 0.05 0.00 0.00 -0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.00 12 6 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 -0.00 0.02 14 6 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.03 0.04 -0.07 15 6 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.08 0.07 -0.13 -0.00 0.00 0.00 0.29 -0.21 0.32 17 6 -0.18 0.05 0.01 0.00 0.00 -0.00 -0.14 0.04 0.01 18 6 0.23 -0.08 0.03 -0.00 0.00 0.00 0.16 -0.03 -0.05 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.05 -0.03 0.01 21 6 0.00 0.01 -0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.06 0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.03 23 6 0.03 -0.03 0.08 0.00 0.00 -0.00 -0.01 -0.02 0.14 24 6 0.04 -0.01 -0.07 -0.00 0.00 0.00 0.02 0.01 -0.13 25 6 -0.12 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.02 26 6 -0.00 0.00 0.01 -0.10 0.09 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.01 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.05 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.06 0.06 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.10 -0.01 0.19 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.17 -0.08 -0.04 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 33 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.03 -0.01 34 1 0.13 -0.06 0.00 0.06 -0.03 0.01 -0.07 0.05 -0.00 35 1 0.01 -0.00 0.08 -0.05 -0.04 0.05 0.08 0.06 -0.38 36 1 0.16 -0.12 0.21 0.00 -0.00 -0.00 -0.01 -0.04 0.10 37 1 0.09 -0.08 0.19 -0.00 0.00 -0.00 0.02 -0.03 0.04 38 1 0.27 -0.15 0.06 -0.00 0.00 -0.00 0.17 -0.09 -0.01 39 1 0.14 -0.11 0.23 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.34 -0.18 0.06 -0.00 0.00 -0.00 0.28 -0.16 0.09 41 1 0.01 -0.00 -0.01 0.27 -0.01 -0.41 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.33 -0.15 -0.12 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.01 0.32 0.00 -0.52 0.00 -0.00 0.00 44 1 -0.04 -0.03 0.06 -0.03 0.01 0.13 0.02 0.02 -0.04 45 1 -0.04 0.09 0.02 -0.14 0.00 -0.02 0.02 -0.08 -0.02 46 1 0.19 0.19 -0.26 -0.02 -0.03 0.01 -0.07 -0.06 0.15 47 1 -0.17 0.22 -0.10 0.03 -0.03 0.05 0.06 -0.08 0.09 48 1 0.09 -0.27 -0.06 0.04 0.05 0.01 -0.02 0.20 0.04 115 116 117 A A A Frequencies -- 1539.4699 1552.4358 1591.8622 Red. masses -- 3.7071 3.4636 6.7630 Frc consts -- 5.1763 4.9181 10.0972 IR Inten -- 99.8246 17.8069 0.3800 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.12 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.07 0.03 -0.03 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.00 -0.00 10 6 0.12 0.20 -0.13 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 0.24 0.18 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.01 -0.00 -0.01 0.06 -0.04 0.05 17 6 -0.01 0.00 0.00 -0.14 0.04 0.01 -0.08 0.02 0.02 18 6 0.01 -0.00 -0.00 0.22 -0.09 0.06 0.15 -0.04 -0.05 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.25 0.07 0.27 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.08 -0.00 -0.21 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.20 0.09 0.09 23 6 -0.00 -0.00 0.01 -0.13 0.07 -0.05 0.19 -0.05 -0.25 24 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.06 -0.01 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.02 0.20 -0.08 -0.11 26 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.41 0.39 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.36 -0.43 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.08 36 1 -0.00 -0.00 0.00 0.12 -0.08 0.17 -0.03 -0.02 0.07 37 1 -0.00 -0.00 -0.00 -0.21 0.16 -0.44 0.22 -0.14 0.17 38 1 0.01 -0.00 -0.00 -0.38 0.21 -0.12 0.26 -0.16 0.18 39 1 0.01 -0.00 0.01 -0.11 0.12 -0.35 -0.21 0.15 -0.23 40 1 0.01 -0.01 0.00 -0.28 0.16 -0.09 -0.24 0.15 -0.20 41 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.15 0.14 -0.10 -0.00 -0.00 0.00 0.00 0.00 -0.01 45 1 0.16 -0.03 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 48 1 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1622.9780 1643.7231 1659.6789 Red. masses -- 6.9494 5.6773 8.1369 Frc consts -- 10.7850 9.0375 13.2056 IR Inten -- 16.7305 119.1254 2.2535 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 3 9 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.02 -0.01 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.13 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.12 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.11 -0.23 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.23 -0.14 0.12 -0.00 0.00 -0.00 26 6 -0.28 0.14 0.04 0.00 0.00 -0.00 -0.03 0.10 -0.23 27 6 0.20 -0.06 -0.16 -0.00 -0.00 0.00 -0.09 -0.06 0.33 28 6 -0.24 0.13 -0.00 -0.00 0.00 -0.00 -0.08 0.16 -0.34 29 6 0.37 -0.20 -0.03 0.00 -0.00 0.00 0.06 -0.09 0.16 30 6 -0.22 0.08 0.13 0.00 0.00 -0.00 0.08 0.06 -0.32 31 6 0.17 -0.11 0.03 0.00 -0.00 0.00 0.06 -0.16 0.36 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.09 -0.04 0.01 -0.01 0.00 -0.00 -0.02 0.01 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.05 0.08 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.16 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.08 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.33 0.16 0.04 0.00 -0.00 -0.00 41 1 -0.07 -0.07 0.31 0.00 0.00 -0.00 0.27 -0.07 -0.25 42 1 -0.46 0.25 0.01 -0.00 0.00 0.00 -0.12 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 -- 2319.7630 3045.3106 3089.1791 Red. masses -- 12.6805 1.0343 1.0839 Frc consts -- 40.2043 5.6515 6.0941 IR Inten -- 242.7694 26.4666 0.6036 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.39 0.26 -0.35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 -0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.53 -0.35 0.49 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 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 -0.00 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 -0.43 0.31 -0.09 -0.15 0.11 -0.03 47 1 -0.00 -0.00 -0.00 0.52 0.32 -0.12 -0.10 -0.06 0.03 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.54 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3097.2732 3112.3707 3125.4579 Red. masses -- 1.0600 1.1022 1.1026 Frc consts -- 5.9911 6.2907 6.3457 IR Inten -- 13.2918 32.6835 20.0441 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 -0.01 0.01 -0.00 15 6 -0.01 0.00 -0.00 -0.06 -0.03 0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.15 0.11 -0.04 0.08 -0.06 0.02 0.17 -0.13 0.05 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.56 0.41 -0.19 0.01 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.07 -0.20 0.63 0.00 0.00 -0.01 0.00 0.01 -0.02 46 1 0.04 -0.03 0.01 0.17 -0.14 0.05 0.62 -0.46 0.11 47 1 0.03 0.02 -0.01 0.62 0.39 -0.13 0.14 0.11 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.18 -0.59 -0.01 -0.15 0.52 127 128 129 A A A Frequencies -- 3149.9751 3189.0430 3194.9887 Red. masses -- 1.1070 1.0884 1.0901 Frc consts -- 6.4717 6.5217 6.5562 IR Inten -- 3.1626 5.8267 2.1393 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.00 0.01 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.69 -0.31 -0.32 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.11 -0.04 0.55 0.01 0.00 -0.06 39 1 0.00 -0.00 -0.00 0.06 -0.03 -0.03 0.78 -0.33 -0.35 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.07 -0.02 0.37 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.52 -0.39 0.17 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.22 0.70 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3200.8499 3204.1434 3213.0627 Red. masses -- 1.0896 1.0954 1.0963 Frc consts -- 6.5773 6.6258 6.6684 IR Inten -- 1.7953 5.8602 0.0978 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.01 -0.07 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 0.01 0.02 -0.07 30 6 -0.05 0.04 -0.03 0.00 -0.00 0.00 -0.04 0.03 -0.02 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 0.02 0.01 -0.03 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.47 0.21 0.22 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.15 -0.05 0.80 -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 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.06 0.16 -0.56 -0.00 -0.00 0.00 -0.09 -0.22 0.77 43 1 0.59 -0.44 0.34 -0.00 0.00 -0.00 0.42 -0.32 0.24 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3213.4754 3230.6038 3247.4008 Red. masses -- 1.0939 1.0911 1.0969 Frc consts -- 6.6552 6.7095 6.8155 IR Inten -- 1.2306 11.2322 3.4002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 0.01 -0.08 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.06 0.05 -0.04 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.11 0.48 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.06 0.14 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.04 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.01 0.00 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.32 0.14 0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.17 -0.06 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 -- 3258.3822 3258.3863 3577.6334 Red. masses -- 1.0989 1.0966 1.0676 Frc consts -- 6.8739 6.8598 8.0512 IR Inten -- 1.6017 5.9335 721.8926 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 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 11 6 -0.04 0.02 -0.06 -0.03 0.02 -0.04 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 -0.03 -0.01 0.04 0.04 0.01 -0.06 -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 -0.14 -0.02 -0.08 -0.09 -0.01 -0.05 -0.00 -0.00 -0.00 33 1 0.49 -0.26 0.62 0.30 -0.16 0.38 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.14 -0.48 0.86 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.27 0.09 -0.45 -0.42 -0.14 0.72 -0.00 0.00 0.00 37 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 -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 0.01 -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 ------------------- - 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 -- 7987.07827******************** X 0.07799 0.96743 -0.24081 Y -0.51823 0.24569 0.81919 Z 0.85168 0.06090 0.52051 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): 0.22596 0.07063 0.06485 Zero-point vibrational energy 933745.8 (Joules/Mol) 223.17059 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.55 21.63 35.73 47.18 48.93 (Kelvin) 65.65 83.76 95.16 111.25 125.48 153.61 204.61 214.17 225.84 244.13 266.46 292.13 312.43 323.68 361.63 392.45 405.69 408.71 417.69 451.33 487.04 542.20 557.05 567.49 580.72 585.65 629.66 667.18 676.57 693.71 770.52 777.30 817.78 821.17 827.25 837.20 862.09 897.37 914.54 933.29 950.18 958.65 992.85 1007.16 1020.63 1056.45 1059.97 1087.91 1100.34 1109.63 1120.13 1130.23 1197.50 1216.60 1223.60 1240.70 1247.60 1258.05 1286.68 1312.00 1325.73 1345.17 1377.93 1398.95 1404.20 1412.23 1434.00 1445.98 1463.53 1483.64 1487.44 1520.23 1543.63 1577.87 1598.58 1616.54 1641.18 1646.26 1673.09 1683.70 1703.85 1725.48 1744.95 1755.72 1770.56 1777.26 1808.33 1819.89 1869.29 1881.78 1900.14 1907.20 1914.24 1929.39 1939.53 1980.44 1989.04 2001.86 2024.67 2053.19 2068.52 2088.24 2119.22 2139.49 2142.17 2147.01 2156.55 2168.36 2205.09 2214.95 2233.61 2290.33 2335.10 2364.95 2387.91 3337.62 4381.52 4444.64 4456.29 4478.01 4496.84 4532.11 4588.32 4596.88 4605.31 4610.05 4622.88 4623.47 4648.12 4672.29 4688.09 4688.09 5147.42 Zero-point correction= 0.355645 (Hartree/Particle) Thermal correction to Energy= 0.382357 Thermal correction to Enthalpy= 0.383301 Thermal correction to Gibbs Free Energy= 0.294582 Sum of electronic and zero-point Energies= -1795.466018 Sum of electronic and thermal Energies= -1795.439306 Sum of electronic and thermal Enthalpies= -1795.438361 Sum of electronic and thermal Free Energies= -1795.527081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.933 102.212 186.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.983 Vibrational 238.155 96.250 105.628 Vibration 1 0.593 1.986 7.402 Vibration 2 0.593 1.986 7.202 Vibration 3 0.593 1.985 6.204 Vibration 4 0.594 1.983 5.653 Vibration 5 0.594 1.983 5.581 Vibration 6 0.595 1.979 4.998 Vibration 7 0.596 1.974 4.517 Vibration 8 0.598 1.970 4.265 Vibration 9 0.599 1.964 3.958 Vibration 10 0.601 1.958 3.722 Vibration 11 0.606 1.944 3.327 Vibration 12 0.616 1.911 2.774 Vibration 13 0.618 1.904 2.687 Vibration 14 0.621 1.895 2.586 Vibration 15 0.625 1.880 2.439 Vibration 16 0.631 1.860 2.275 Vibration 17 0.639 1.836 2.105 Vibration 18 0.646 1.815 1.983 Vibration 19 0.650 1.803 1.919 Vibration 20 0.663 1.761 1.721 Vibration 21 0.676 1.724 1.579 Vibration 22 0.681 1.707 1.522 Vibration 23 0.682 1.703 1.509 Vibration 24 0.686 1.692 1.472 Vibration 25 0.702 1.648 1.343 Vibration 26 0.719 1.599 1.219 Vibration 27 0.747 1.519 1.052 Vibration 28 0.756 1.498 1.011 Vibration 29 0.761 1.482 0.983 Vibration 30 0.769 1.462 0.949 Vibration 31 0.772 1.455 0.937 Vibration 32 0.798 1.388 0.834 Vibration 33 0.821 1.331 0.755 Vibration 34 0.827 1.316 0.737 Vibration 35 0.838 1.290 0.704 Vibration 36 0.891 1.171 0.575 Vibration 37 0.895 1.161 0.565 Vibration 38 0.924 1.100 0.507 Vibration 39 0.927 1.095 0.503 Vibration 40 0.931 1.085 0.495 Vibration 41 0.939 1.071 0.482 Vibration 42 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.317597-135 -135.498124 -311.995961 Total V=0 0.122199D+29 28.087066 64.672860 Vib (Bot) 0.327723-151 -151.484493 -348.805934 Vib (Bot) 1 0.152499D+02 1.183267 2.724574 Vib (Bot) 2 0.137842D+02 1.139380 2.623520 Vib (Bot) 3 0.833938D+01 0.921134 2.120989 Vib (Bot) 4 0.631218D+01 0.800180 1.842482 Vib (Bot) 5 0.608715D+01 0.784414 1.806180 Vib (Bot) 6 0.453255D+01 0.656342 1.511284 Vib (Bot) 7 0.354803D+01 0.549987 1.266393 Vib (Bot) 8 0.311980D+01 0.494126 1.137768 Vib (Bot) 9 0.266448D+01 0.425612 0.980008 Vib (Bot) 10 0.235865D+01 0.372663 0.858088 Vib (Bot) 11 0.191961D+01 0.283212 0.652121 Vib (Bot) 12 0.142894D+01 0.155012 0.356929 Vib (Bot) 13 0.136264D+01 0.134381 0.309423 Vib (Bot) 14 0.128912D+01 0.110294 0.253962 Vib (Bot) 15 0.118780D+01 0.074743 0.172103 Vib (Bot) 16 0.108256D+01 0.034452 0.079329 Vib (Bot) 17 0.980908D+00 -0.008372 -0.019277 Vib (Bot) 18 0.911979D+00 -0.040015 -0.092138 Vib (Bot) 19 0.877385D+00 -0.056810 -0.130810 Vib (Bot) 20 0.776020D+00 -0.110127 -0.253577 Vib (Bot) 21 0.707529D+00 -0.150256 -0.345976 Vib (Bot) 22 0.681138D+00 -0.166765 -0.383991 Vib (Bot) 23 0.675356D+00 -0.170468 -0.392516 Vib (Bot) 24 0.658617D+00 -0.181367 -0.417614 Vib (Bot) 25 0.601508D+00 -0.220759 -0.508316 Vib (Bot) 26 0.549056D+00 -0.260383 -0.599555 Vib (Bot) 27 0.480833D+00 -0.318006 -0.732236 Vib (Bot) 28 0.464640D+00 -0.332883 -0.766492 Vib (Bot) 29 0.453722D+00 -0.343210 -0.790271 Vib (Bot) 30 0.440417D+00 -0.356136 -0.820033 Vib (Bot) 31 0.435607D+00 -0.360905 -0.831015 Vib (Bot) 32 0.395757D+00 -0.402571 -0.926954 Vib (Bot) 33 0.365668D+00 -0.436913 -1.006029 Vib (Bot) 34 0.358627D+00 -0.445357 -1.025473 Vib (Bot) 35 0.346230D+00 -0.460636 -1.060652 Vib (Bot) 36 0.297089D+00 -0.527113 -1.213723 Vib (Bot) 37 0.293193D+00 -0.532847 -1.226925 Vib (Bot) 38 0.271208D+00 -0.566697 -1.304869 Vib (Bot) 39 0.269458D+00 -0.569509 -1.311342 Vib (Bot) 40 0.266361D+00 -0.574529 -1.322903 Vib (Bot) 41 0.261384D+00 -0.582721 -1.341764 Vib (Bot) 42 0.249414D+00 -0.603079 -1.388640 Vib (V=0) 0.126095D+13 12.100698 27.862886 Vib (V=0) 1 0.157581D+02 1.197504 2.757355 Vib (V=0) 2 0.142932D+02 1.155130 2.659785 Vib (V=0) 3 0.885436D+01 0.947157 2.180909 Vib (V=0) 4 0.683195D+01 0.834545 1.921611 Vib (V=0) 5 0.660765D+01 0.820047 1.888228 Vib (V=0) 6 0.506004D+01 0.704154 1.621375 Vib (V=0) 7 0.408309D+01 0.610989 1.406854 Vib (V=0) 8 0.365961D+01 0.563435 1.297356 Vib (V=0) 9 0.321099D+01 0.506638 1.166578 Vib (V=0) 10 0.291106D+01 0.464051 1.068518 Vib (V=0) 11 0.248366D+01 0.395091 0.909732 Vib (V=0) 12 0.201389D+01 0.304035 0.700067 Vib (V=0) 13 0.195148D+01 0.290363 0.668586 Vib (V=0) 14 0.188269D+01 0.274779 0.632703 Vib (V=0) 15 0.178875D+01 0.252549 0.581515 Vib (V=0) 16 0.169245D+01 0.228516 0.526177 Vib (V=0) 17 0.160099D+01 0.204389 0.470623 Vib (V=0) 18 0.154005D+01 0.187535 0.431816 Vib (V=0) 19 0.150985D+01 0.178935 0.412013 Vib (V=0) 20 0.142315D+01 0.153251 0.352873 Vib (V=0) 21 0.136637D+01 0.135568 0.312158 Vib (V=0) 22 0.134495D+01 0.128708 0.296360 Vib (V=0) 23 0.134030D+01 0.127202 0.292894 Vib (V=0) 24 0.132691D+01 0.122841 0.282851 Vib (V=0) 25 0.128218D+01 0.107950 0.248565 Vib (V=0) 26 0.124261D+01 0.094333 0.217210 Vib (V=0) 27 0.119369D+01 0.076890 0.177046 Vib (V=0) 28 0.118256D+01 0.072824 0.167683 Vib (V=0) 29 0.117518D+01 0.070103 0.161418 Vib (V=0) 30 0.116631D+01 0.066814 0.153844 Vib (V=0) 31 0.116314D+01 0.065632 0.151122 Vib (V=0) 32 0.113767D+01 0.056017 0.128983 Vib (V=0) 33 0.111945D+01 0.049003 0.112834 Vib (V=0) 34 0.111532D+01 0.047398 0.109137 Vib (V=0) 35 0.110817D+01 0.044608 0.102713 Vib (V=0) 36 0.108160D+01 0.034068 0.078444 Vib (V=0) 37 0.107962D+01 0.033272 0.076611 Vib (V=0) 38 0.106882D+01 0.028904 0.066553 Vib (V=0) 39 0.106799D+01 0.028565 0.065774 Vib (V=0) 40 0.106652D+01 0.027970 0.064404 Vib (V=0) 41 0.106420D+01 0.027023 0.062223 Vib (V=0) 42 0.105876D+01 0.024796 0.057094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269790D+08 7.431025 17.110568 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005269 0.000001691 -0.000002740 2 9 -0.000003789 0.000003103 -0.000000916 3 9 -0.000009737 0.000003774 0.000006768 4 8 -0.000004446 0.000002415 0.000010377 5 7 0.000014940 -0.000007018 -0.000001963 6 7 -0.000025283 0.000013900 0.000030159 7 7 -0.000020598 0.000028172 0.000025324 8 7 0.000019652 -0.000004863 0.000001801 9 7 0.000008657 -0.000008324 0.000006969 10 6 0.000015370 -0.000028347 -0.000040410 11 6 0.000020636 -0.000002059 -0.000020549 12 6 0.000001972 0.000014824 0.000007459 13 6 0.000004102 -0.000005714 0.000006609 14 6 -0.000009703 -0.000000173 -0.000003843 15 6 0.000005469 -0.000001443 -0.000003310 16 6 -0.000023680 0.000008113 0.000001273 17 6 0.000003736 -0.000001769 0.000007573 18 6 -0.000005909 0.000003390 -0.000011444 19 6 -0.000013582 0.000009270 -0.000016156 20 6 -0.000003400 -0.000000282 0.000001232 21 6 -0.000002320 0.000000706 0.000008787 22 6 -0.000006321 0.000000172 0.000009298 23 6 0.000005181 -0.000004587 -0.000001185 24 6 0.000007805 -0.000004580 -0.000005155 25 6 0.000008647 -0.000004264 -0.000004733 26 6 0.000007010 -0.000000318 -0.000004257 27 6 -0.000010950 0.000003693 0.000007248 28 6 0.000020040 -0.000003812 -0.000016194 29 6 -0.000011895 0.000002408 0.000009979 30 6 -0.000001333 0.000002140 -0.000001231 31 6 0.000002747 -0.000001191 -0.000003653 32 1 -0.000002773 -0.000002590 0.000001694 33 1 0.000001769 -0.000002465 0.000003867 34 1 -0.000000257 0.000000649 -0.000012177 35 1 -0.000000350 -0.000009664 0.000002579 36 1 -0.000000810 0.000000108 -0.000001036 37 1 0.000002071 -0.000002673 -0.000000396 38 1 -0.000001527 -0.000000690 -0.000001389 39 1 -0.000000336 -0.000000695 -0.000003350 40 1 -0.000000434 -0.000000850 0.000000562 41 1 0.000001039 -0.000001349 0.000000832 42 1 0.000000994 0.000001646 -0.000001359 43 1 0.000001258 0.000001315 0.000000977 44 1 0.000002362 -0.000005116 0.000010477 45 1 0.000000814 -0.000002485 -0.000004894 46 1 -0.000002262 -0.000000749 -0.000000910 47 1 0.000001065 0.000004755 0.000000718 48 1 -0.000000907 0.000001827 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040410 RMS 0.000009333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024335 RMS 0.000004589 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 --- 0.00066 0.00205 0.00212 0.00306 0.00415 Eigenvalues --- 0.00643 0.00817 0.00924 0.01426 0.01528 Eigenvalues --- 0.01552 0.01618 0.01734 0.01747 0.01807 Eigenvalues --- 0.01857 0.01996 0.02134 0.02274 0.02306 Eigenvalues --- 0.02330 0.02348 0.02372 0.02473 0.02590 Eigenvalues --- 0.02641 0.02759 0.02878 0.02937 0.03239 Eigenvalues --- 0.03578 0.03631 0.03769 0.04245 0.04310 Eigenvalues --- 0.04519 0.04544 0.04712 0.04879 0.05095 Eigenvalues --- 0.05265 0.05763 0.06093 0.06532 0.07226 Eigenvalues --- 0.07629 0.07790 0.08363 0.08377 0.09431 Eigenvalues --- 0.10314 0.10695 0.11007 0.11283 0.11507 Eigenvalues --- 0.11579 0.11785 0.11913 0.11967 0.12047 Eigenvalues --- 0.12697 0.13628 0.14646 0.15311 0.15890 Eigenvalues --- 0.16155 0.17335 0.17496 0.17661 0.17806 Eigenvalues --- 0.18019 0.18310 0.18634 0.19229 0.19276 Eigenvalues --- 0.19435 0.19491 0.19550 0.20755 0.21142 Eigenvalues --- 0.21713 0.22323 0.22447 0.23052 0.23392 Eigenvalues --- 0.25028 0.25762 0.25901 0.26313 0.27044 Eigenvalues --- 0.28673 0.28973 0.29525 0.30250 0.32698 Eigenvalues --- 0.32858 0.33197 0.33624 0.33667 0.33868 Eigenvalues --- 0.34301 0.34403 0.34623 0.35063 0.35622 Eigenvalues --- 0.35942 0.36060 0.36212 0.36244 0.36376 Eigenvalues --- 0.36658 0.36810 0.36826 0.37118 0.37434 Eigenvalues --- 0.37523 0.37631 0.38246 0.38643 0.41101 Eigenvalues --- 0.41553 0.42324 0.42648 0.44214 0.45197 Eigenvalues --- 0.45713 0.45851 0.45967 0.46927 0.47269 Eigenvalues --- 0.47435 0.48235 0.50618 0.50796 0.51806 Eigenvalues --- 0.55805 0.59430 1.21377 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083714 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30724 -0.00001 0.00000 -0.00007 -0.00007 3.30717 R2 3.25991 0.00000 0.00000 0.00001 0.00001 3.25992 R3 2.58515 0.00000 0.00000 0.00000 0.00000 2.58515 R4 2.56953 -0.00001 0.00000 -0.00005 -0.00005 2.56948 R5 2.67625 -0.00001 0.00000 -0.00001 -0.00001 2.67625 R6 1.84325 -0.00001 0.00000 -0.00002 -0.00002 1.84323 R7 2.57062 -0.00001 0.00000 -0.00002 -0.00002 2.57060 R8 2.55013 0.00001 0.00000 0.00002 0.00002 2.55015 R9 2.75062 0.00000 0.00000 0.00001 0.00001 2.75063 R10 2.49746 0.00000 0.00000 0.00001 0.00001 2.49747 R11 2.57380 -0.00000 0.00000 -0.00001 -0.00001 2.57378 R12 2.50069 -0.00001 0.00000 -0.00001 -0.00001 2.50068 R13 2.46155 0.00001 0.00000 0.00005 0.00005 2.46160 R14 2.61605 -0.00000 0.00000 -0.00001 -0.00001 2.61604 R15 2.18553 0.00001 0.00000 0.00001 0.00001 2.18554 R16 2.03990 -0.00000 0.00000 -0.00001 -0.00001 2.03990 R17 2.03834 -0.00000 0.00000 -0.00001 -0.00001 2.03832 R18 2.95234 0.00001 0.00000 0.00002 0.00002 2.95236 R19 2.05846 -0.00001 0.00000 -0.00002 -0.00002 2.05844 R20 2.05692 -0.00000 0.00000 -0.00002 -0.00002 2.05691 R21 2.97753 0.00001 0.00000 0.00005 0.00005 2.97758 R22 2.89675 0.00001 0.00000 0.00002 0.00002 2.89677 R23 2.91465 0.00000 0.00000 -0.00000 -0.00000 2.91465 R24 2.85483 -0.00000 0.00000 -0.00001 -0.00001 2.85482 R25 2.06157 -0.00001 0.00000 -0.00002 -0.00002 2.06155 R26 2.06139 -0.00000 0.00000 -0.00001 -0.00001 2.06138 R27 2.06322 -0.00000 0.00000 -0.00001 -0.00001 2.06321 R28 2.06183 -0.00000 0.00000 -0.00000 -0.00000 2.06182 R29 2.59097 0.00000 0.00000 -0.00000 -0.00000 2.59097 R30 2.03716 -0.00000 0.00000 -0.00000 -0.00000 2.03716 R31 2.78450 0.00000 0.00000 0.00002 0.00002 2.78451 R32 2.70016 -0.00001 0.00000 -0.00002 -0.00002 2.70013 R33 2.65471 0.00001 0.00000 0.00001 0.00001 2.65473 R34 2.65284 0.00001 0.00000 0.00002 0.00002 2.65286 R35 2.61881 -0.00000 0.00000 -0.00000 -0.00000 2.61880 R36 2.04607 -0.00000 0.00000 -0.00001 -0.00001 2.04607 R37 2.65287 0.00001 0.00000 0.00002 0.00002 2.65289 R38 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04597 R39 2.64999 0.00000 0.00000 0.00001 0.00001 2.65000 R40 2.62188 -0.00000 0.00000 -0.00000 -0.00000 2.62188 R41 2.04620 0.00000 0.00000 -0.00000 -0.00000 2.04620 R42 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04385 R43 2.64322 -0.00001 0.00000 -0.00001 -0.00001 2.64320 R44 2.63815 0.00000 0.00000 0.00001 0.00001 2.63816 R45 2.61600 0.00001 0.00000 0.00002 0.00002 2.61601 R46 2.04144 0.00000 0.00000 0.00001 0.00001 2.04145 R47 2.61595 0.00000 0.00000 0.00001 0.00001 2.61596 R48 2.63103 -0.00000 0.00000 -0.00001 -0.00001 2.63102 R49 2.04497 0.00000 0.00000 0.00001 0.00001 2.04498 R50 2.61625 -0.00000 0.00000 -0.00000 -0.00000 2.61625 R51 2.04564 -0.00000 0.00000 -0.00000 -0.00000 2.04563 A1 1.55920 0.00000 0.00000 0.00001 0.00001 1.55921 A2 1.87501 0.00000 0.00000 0.00004 0.00004 1.87505 A3 1.90609 0.00001 0.00000 0.00001 0.00001 1.90610 A4 2.11445 -0.00001 0.00000 -0.00013 -0.00013 2.11433 A5 2.26262 0.00001 0.00000 0.00012 0.00012 2.26274 A6 1.79458 -0.00001 0.00000 -0.00001 -0.00001 1.79457 A7 1.79294 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.96762 -0.00001 0.00000 -0.00004 -0.00004 1.96758 A9 2.00299 0.00001 0.00000 0.00001 0.00001 2.00300 A10 2.12566 -0.00001 0.00000 -0.00003 -0.00003 2.12562 A11 2.15452 -0.00000 0.00000 0.00002 0.00002 2.15453 A12 1.92817 -0.00000 0.00000 -0.00001 -0.00001 1.92816 A13 2.15032 -0.00000 0.00000 -0.00001 -0.00001 2.15031 A14 2.20465 0.00000 0.00000 0.00002 0.00002 2.20467 A15 1.98744 -0.00000 0.00000 -0.00005 -0.00005 1.98739 A16 1.89319 0.00000 0.00000 0.00015 0.00015 1.89334 A17 1.85343 0.00000 0.00000 -0.00010 -0.00010 1.85333 A18 1.92727 0.00000 0.00000 0.00009 0.00009 1.92736 A19 1.90771 -0.00000 0.00000 -0.00007 -0.00007 1.90764 A20 1.89135 -0.00000 0.00000 -0.00002 -0.00002 1.89133 A21 1.91525 -0.00000 0.00000 -0.00008 -0.00008 1.91517 A22 1.92481 -0.00000 0.00000 0.00000 0.00000 1.92481 A23 1.86601 -0.00000 0.00000 0.00000 0.00000 1.86601 A24 1.90038 0.00000 0.00000 0.00006 0.00006 1.90045 A25 1.92491 0.00000 0.00000 0.00004 0.00004 1.92496 A26 1.93244 -0.00000 0.00000 -0.00003 -0.00003 1.93241 A27 1.95975 -0.00000 0.00000 -0.00002 -0.00002 1.95973 A28 1.93527 -0.00001 0.00000 -0.00007 -0.00007 1.93521 A29 1.87850 0.00001 0.00000 0.00007 0.00007 1.87857 A30 1.91347 0.00001 0.00000 0.00004 0.00004 1.91350 A31 1.89277 -0.00000 0.00000 -0.00003 -0.00003 1.89275 A32 1.88164 -0.00000 0.00000 0.00001 0.00001 1.88165 A33 1.93504 0.00000 0.00000 0.00005 0.00005 1.93509 A34 1.91913 -0.00000 0.00000 -0.00005 -0.00005 1.91908 A35 1.93308 -0.00000 0.00000 -0.00001 -0.00001 1.93307 A36 1.89267 0.00000 0.00000 -0.00000 -0.00000 1.89267 A37 1.89585 -0.00000 0.00000 0.00001 0.00001 1.89586 A38 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A39 1.97934 0.00000 0.00000 0.00002 0.00002 1.97936 A40 2.13521 0.00001 0.00000 0.00009 0.00009 2.13530 A41 2.16839 -0.00001 0.00000 -0.00011 -0.00011 2.16828 A42 1.93124 -0.00000 0.00000 -0.00002 -0.00002 1.93122 A43 2.10067 -0.00000 0.00000 -0.00001 -0.00001 2.10067 A44 2.25111 0.00000 0.00000 0.00003 0.00003 2.25114 A45 1.98732 0.00000 0.00000 0.00003 0.00003 1.98735 A46 2.08981 0.00000 0.00000 0.00001 0.00001 2.08982 A47 2.20595 -0.00001 0.00000 -0.00003 -0.00003 2.20592 A48 2.11565 -0.00000 0.00000 0.00000 0.00000 2.11565 A49 2.09809 -0.00000 0.00000 -0.00002 -0.00002 2.09807 A50 2.06944 0.00000 0.00000 0.00002 0.00002 2.06946 A51 2.11151 -0.00000 0.00000 -0.00001 -0.00001 2.11150 A52 2.09970 0.00000 0.00000 0.00000 0.00000 2.09971 A53 2.07189 -0.00000 0.00000 0.00001 0.00001 2.07189 A54 2.09258 -0.00000 0.00000 -0.00002 -0.00002 2.09256 A55 2.09771 -0.00000 0.00000 -0.00001 -0.00001 2.09771 A56 2.09287 0.00000 0.00000 0.00002 0.00002 2.09289 A57 2.09606 -0.00000 0.00000 -0.00001 -0.00001 2.09604 A58 2.09811 -0.00000 0.00000 -0.00002 -0.00002 2.09810 A59 2.08902 0.00001 0.00000 0.00003 0.00003 2.08905 A60 2.09309 -0.00000 0.00000 -0.00002 -0.00002 2.09307 A61 2.09272 0.00000 0.00000 0.00002 0.00002 2.09274 A62 2.09737 0.00000 0.00000 -0.00000 -0.00000 2.09737 A63 2.11070 0.00000 0.00000 -0.00000 -0.00000 2.11070 A64 2.08498 -0.00000 0.00000 -0.00001 -0.00001 2.08497 A65 2.08748 -0.00000 0.00000 0.00001 0.00001 2.08749 A66 2.10016 -0.00001 0.00000 -0.00001 -0.00001 2.10015 A67 2.14933 0.00001 0.00000 0.00001 0.00001 2.14933 A68 2.03365 -0.00000 0.00000 0.00000 0.00000 2.03365 A69 2.09315 0.00000 0.00000 0.00002 0.00002 2.09317 A70 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A71 2.09985 -0.00000 0.00000 -0.00001 -0.00001 2.09984 A72 2.06539 0.00000 0.00000 0.00001 0.00001 2.06541 A73 2.07132 0.00000 0.00000 0.00003 0.00003 2.07135 A74 2.14647 -0.00001 0.00000 -0.00004 -0.00004 2.14643 A75 2.05586 0.00000 0.00000 0.00003 0.00003 2.05589 A76 2.10661 -0.00000 0.00000 -0.00003 -0.00003 2.10658 A77 2.12071 -0.00000 0.00000 -0.00000 -0.00000 2.12071 A78 2.08043 -0.00000 0.00000 -0.00001 -0.00001 2.08042 A79 2.11748 -0.00000 0.00000 -0.00001 -0.00001 2.11748 A80 2.08528 0.00000 0.00000 0.00001 0.00001 2.08529 A81 2.08270 0.00000 0.00000 0.00001 0.00001 2.08270 A82 2.04368 -0.00000 0.00000 -0.00001 -0.00001 2.04367 A83 2.15681 0.00000 0.00000 -0.00000 -0.00000 2.15681 A84 3.14073 -0.00000 0.00000 -0.00001 -0.00001 3.14071 A85 3.14276 0.00000 0.00000 0.00002 0.00002 3.14278 D1 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D2 3.11778 0.00000 0.00000 0.00013 0.00013 3.11790 D3 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00647 D4 -3.11784 0.00000 0.00000 0.00005 0.00005 -3.11779 D5 1.30274 0.00000 0.00000 0.00061 0.00061 1.30335 D6 -0.79070 0.00000 0.00000 0.00058 0.00058 -0.79011 D7 -2.89278 0.00000 0.00000 0.00062 0.00062 -2.89216 D8 -0.00345 -0.00001 0.00000 -0.00015 -0.00015 -0.00360 D9 -3.13977 -0.00001 0.00000 -0.00007 -0.00007 -3.13984 D10 0.00322 -0.00000 0.00000 -0.00005 -0.00005 0.00316 D11 -3.12902 0.00000 0.00000 0.00006 0.00006 -3.12896 D12 3.13895 -0.00001 0.00000 -0.00014 -0.00014 3.13881 D13 0.00672 0.00000 0.00000 -0.00003 -0.00003 0.00669 D14 -1.63019 -0.00000 0.00000 -0.00134 -0.00134 -1.63153 D15 2.49962 -0.00001 0.00000 -0.00154 -0.00154 2.49808 D16 0.46995 -0.00001 0.00000 -0.00153 -0.00153 0.46842 D17 1.51787 0.00000 0.00000 -0.00125 -0.00125 1.51662 D18 -0.63551 -0.00000 0.00000 -0.00144 -0.00144 -0.63695 D19 -2.66518 -0.00000 0.00000 -0.00144 -0.00144 -2.66662 D20 0.00269 0.00002 0.00000 0.00031 0.00031 0.00300 D21 3.13756 -0.00000 0.00000 -0.00001 -0.00001 3.13755 D22 -0.00085 -0.00002 0.00000 -0.00034 -0.00034 -0.00119 D23 -3.13559 -0.00000 0.00000 -0.00002 -0.00002 -3.13561 D24 -0.00146 0.00002 0.00000 0.00023 0.00023 -0.00123 D25 3.13042 0.00001 0.00000 0.00011 0.00011 3.13052 D26 -0.00475 0.00000 0.00000 0.00002 0.00002 -0.00473 D27 -3.12305 -0.00000 0.00000 -0.00012 -0.00012 -3.12317 D28 0.01003 -0.00000 0.00000 -0.00003 -0.00003 0.01000 D29 3.13738 -0.00000 0.00000 -0.00005 -0.00005 3.13732 D30 0.94416 -0.00000 0.00000 -0.00027 -0.00027 0.94389 D31 3.05243 -0.00000 0.00000 -0.00028 -0.00028 3.05215 D32 -1.10708 0.00000 0.00000 -0.00025 -0.00025 -1.10733 D33 3.07890 0.00000 0.00000 -0.00004 -0.00004 3.07886 D34 -1.09602 0.00000 0.00000 -0.00005 -0.00005 -1.09607 D35 1.02765 0.00000 0.00000 -0.00002 -0.00002 1.02763 D36 -1.12519 -0.00000 0.00000 -0.00006 -0.00006 -1.12525 D37 0.98307 -0.00000 0.00000 -0.00006 -0.00006 0.98301 D38 3.10675 0.00000 0.00000 -0.00003 -0.00003 3.10671 D39 -1.08644 -0.00000 0.00000 0.00004 0.00004 -1.08640 D40 1.06077 0.00000 0.00000 0.00002 0.00002 1.06079 D41 3.11491 0.00000 0.00000 0.00004 0.00004 3.11495 D42 3.09436 0.00000 0.00000 0.00010 0.00010 3.09446 D43 -1.04162 0.00000 0.00000 0.00008 0.00008 -1.04154 D44 1.01252 0.00000 0.00000 0.00010 0.00010 1.01262 D45 0.97527 -0.00000 0.00000 0.00002 0.00002 0.97529 D46 3.12247 -0.00000 0.00000 0.00001 0.00001 3.12248 D47 -1.10657 -0.00000 0.00000 0.00002 0.00002 -1.10654 D48 -0.01597 -0.00000 0.00000 0.00010 0.00010 -0.01587 D49 3.13620 -0.00000 0.00000 0.00005 0.00005 3.13625 D50 2.06546 -0.00000 0.00000 0.00002 0.00002 2.06548 D51 -1.06556 -0.00000 0.00000 -0.00003 -0.00003 -1.06559 D52 -2.11317 0.00000 0.00000 0.00011 0.00011 -2.11306 D53 1.03900 0.00000 0.00000 0.00006 0.00006 1.03906 D54 1.03197 -0.00000 0.00000 0.00015 0.00015 1.03212 D55 3.12479 -0.00000 0.00000 0.00015 0.00015 3.12494 D56 -1.07402 -0.00000 0.00000 0.00011 0.00011 -1.07391 D57 -1.12745 0.00000 0.00000 0.00022 0.00022 -1.12723 D58 0.96537 0.00000 0.00000 0.00022 0.00022 0.96559 D59 3.04975 0.00000 0.00000 0.00018 0.00018 3.04992 D60 3.10544 0.00000 0.00000 0.00020 0.00020 3.10564 D61 -1.08493 0.00000 0.00000 0.00020 0.00020 -1.08473 D62 0.99945 0.00000 0.00000 0.00016 0.00016 0.99961 D63 2.32428 -0.00000 0.00000 -0.00078 -0.00078 2.32351 D64 -0.84260 0.00000 0.00000 -0.00063 -0.00063 -0.84323 D65 -1.78520 -0.00000 0.00000 -0.00082 -0.00082 -1.78602 D66 1.33110 -0.00000 0.00000 -0.00067 -0.00067 1.33043 D67 0.27205 -0.00000 0.00000 -0.00083 -0.00083 0.27123 D68 -2.89484 -0.00000 0.00000 -0.00068 -0.00068 -2.89552 D69 -0.01058 0.00000 0.00000 0.00003 0.00003 -0.01055 D70 -3.13681 0.00000 0.00000 0.00005 0.00005 -3.13675 D71 3.11185 0.00000 0.00000 -0.00004 -0.00004 3.11181 D72 -0.01438 -0.00000 0.00000 -0.00002 -0.00002 -0.01440 D73 2.91370 -0.00000 0.00000 -0.00021 -0.00021 2.91349 D74 -0.23114 -0.00000 0.00000 -0.00023 -0.00023 -0.23136 D75 -0.24407 0.00000 0.00000 -0.00024 -0.00024 -0.24431 D76 2.89427 -0.00000 0.00000 -0.00025 -0.00025 2.89402 D77 3.12984 -0.00000 0.00000 -0.00003 -0.00003 3.12981 D78 -0.02580 0.00000 0.00000 -0.00001 -0.00001 -0.02581 D79 -0.00856 -0.00000 0.00000 -0.00001 -0.00001 -0.00857 D80 3.11899 0.00000 0.00000 -0.00000 -0.00000 3.11899 D81 -3.13152 0.00000 0.00000 0.00002 0.00002 -3.13150 D82 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D83 0.00691 0.00000 0.00000 0.00001 0.00001 0.00692 D84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D85 0.00457 0.00000 0.00000 0.00001 0.00001 0.00458 D86 3.13857 0.00000 0.00000 0.00001 0.00001 3.13858 D87 -3.12320 -0.00000 0.00000 -0.00000 -0.00000 -3.12320 D88 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D89 3.14078 -0.00000 0.00000 -0.00000 -0.00000 3.14077 D90 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D91 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D92 -3.13282 -0.00000 0.00000 -0.00000 -0.00000 -3.13282 D93 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D94 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D95 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D96 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D97 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D98 -3.13587 0.00000 0.00000 0.00001 0.00001 -3.13586 D99 3.13829 -0.00000 0.00000 -0.00001 -0.00001 3.13828 D100 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D101 -3.13287 -0.00000 0.00000 -0.00003 -0.00003 -3.13289 D102 0.00941 -0.00000 0.00000 -0.00002 -0.00002 0.00939 D103 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00115 D104 3.14111 0.00000 0.00000 0.00003 0.00003 3.14113 D105 -0.00744 0.00000 0.00000 0.00002 0.00002 -0.00742 D106 3.13372 0.00000 0.00000 0.00003 0.00003 3.13375 D107 -3.13883 -0.00000 0.00000 -0.00002 -0.00002 -3.13886 D108 0.00233 -0.00000 0.00000 -0.00002 -0.00002 0.00231 D109 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D110 -0.00042 -0.00000 0.00000 -0.00002 -0.00002 -0.00043 D111 -0.00100 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D112 3.14049 -0.00000 0.00000 -0.00002 -0.00002 3.14047 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00039 -0.00000 0.00000 -0.00001 -0.00001 0.00038 D115 0.00095 0.00000 0.00000 0.00001 0.00001 0.00096 D116 -3.14110 -0.00000 0.00000 -0.00001 -0.00001 -3.14111 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14086 -0.00000 0.00000 -0.00001 -0.00001 -3.14088 D119 -3.14099 0.00000 0.00000 0.00001 0.00001 -3.14098 D120 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D121 3.13933 0.00000 0.00000 0.00002 0.00002 3.13934 D122 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00183 D123 -0.00284 0.00000 0.00000 0.00002 0.00002 -0.00281 D124 3.13918 0.00000 0.00000 0.00002 0.00002 3.13920 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004012 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-4.006073D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7501 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7251 -DE/DX = 0.0 ! ! R3 R(2,31) 1.368 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3597 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4162 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9754 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3603 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3495 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4556 -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) 1.3233 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3026 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3843 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1565 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0795 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0786 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5623 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0893 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0885 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5757 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5424 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0908 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0918 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4735 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4288 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4048 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4038 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0827 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4039 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4023 -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) 1.0816 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3843 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3843 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3923 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0822 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3845 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0825 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3362 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.4322 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2116 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.142 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6456 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.8213 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7276 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7341 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.7637 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7893 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4457 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4755 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.2039 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.3181 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8692 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4804 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.1879 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4296 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2997 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.365 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7311 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2834 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9144 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.8876 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.292 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.7188 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2841 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8792 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6341 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6357 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4464 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.8105 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8723 -DE/DX = 0.0 ! ! A34 A(14,15,47) 109.9553 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7565 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4418 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.625 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1103 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4091 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3438 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.2333 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6508 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.3594 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.9808 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8666 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.738 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3896 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2179 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.2106 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5713 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9802 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3043 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7107 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.895 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.1897 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9139 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0944 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.212 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6935 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9243 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9054 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1702 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9341 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4601 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6046 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3299 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.1478 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5197 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9298 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7581 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3121 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.3391 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6796 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.9813 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.7937 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.6984 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.508 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1993 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3226 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4781 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3302 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.0937 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5761 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9497 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0682 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0591 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.6427 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3709 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.6361 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 74.6766 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -45.2702 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -165.7087 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.2062 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) -179.8998 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1811 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.2761 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.8406 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.3834 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -93.4797 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 143.1296 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 26.8383 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 86.8961 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.4947 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.786 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1718 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7685 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0683 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6574 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0707 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.3656 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2711 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9445 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5728 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7554 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0811 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.8753 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.4455 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.4057 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.8001 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8791 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.472 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.3223 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.0015 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -62.2462 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 60.7788 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.4735 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.2993 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.6758 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.0189 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 55.88 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 178.905 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.4003 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9094 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.6937 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3432 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0537 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0693 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.5338 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 59.1362 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 179.0458 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5305 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.5855 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.3241 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7478 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.9401 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.1503 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2734 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1272 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.3138 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3313 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2277 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5401 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9008 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6044 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7228 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.2934 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.825 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 166.9306 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -13.2562 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -13.9979 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 165.8153 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.325 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.4788 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.4912 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.705 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4216 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1755 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3965 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9936 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2626 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8274 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9462 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6187 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9531 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0688 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.387 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4972 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.954 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0684 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1619 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9525 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.075 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6715 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8103 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2138 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.5015 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.5379 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0659 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9735 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.425 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.5505 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8432 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1323 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9814 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0247 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0583 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9356 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9513 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0218 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0549 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9721 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0081 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9589 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9647 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0682 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8712 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.1048 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1611 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8628 -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 0.462600D+01 0.117581D+02 0.392208D+02 x -0.445952D+01 -0.113350D+02 -0.378094D+02 y 0.304817D+00 0.774768D+00 0.258435D+01 z -0.119149D+01 -0.302847D+01 -0.101019D+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 0.405281D+03 0.600564D+02 0.668218D+02 aniso 0.244622D+03 0.362493D+02 0.403327D+02 xx 0.431848D+03 0.639933D+02 0.712022D+02 yx -0.626438D+02 -0.928286D+01 -0.103286D+02 yy 0.318370D+03 0.471775D+02 0.524921D+02 zx 0.458131D+02 0.678880D+01 0.755356D+01 zy -0.892931D+02 -0.132319D+02 -0.147224D+02 zz 0.465624D+03 0.689984D+02 0.767710D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.98213375 -15.74558866 3.06898900 9 -4.92922229 -20.49400615 3.66008355 9 2.19684513 -17.71970649 -3.21176931 8 -6.80661346 -16.58355057 -3.15503063 7 -7.59890961 -21.99657470 -3.07926663 7 -8.77105913 -21.85582253 -5.36275643 7 -5.74615662 -24.87114618 -5.42922858 7 -11.40581720 -14.65074746 -1.37870639 7 -19.57265798 -9.46606941 -12.10714687 6 -7.59380718 -23.60683560 -6.69892492 6 -5.80777294 -23.80971622 -3.16581866 6 -8.33532472 -20.35539077 -0.99837570 6 -6.74441584 -17.87534919 -0.81201669 6 -7.87985513 -16.16163276 1.34196426 6 -6.33879802 -13.71984916 1.73949014 6 -10.60078027 -15.49909596 0.78726694 6 -15.13202695 -14.62062874 0.89196800 6 -13.97329955 -14.14899697 -1.37696397 6 -18.63052277 -10.26149829 -10.30265294 6 -15.18995713 -13.16539563 -3.68037172 6 -17.83274053 -13.11688796 -3.92703430 6 -18.96780413 -12.16563675 -6.08687046 6 -17.46870118 -11.24236473 -8.07130506 6 -14.82807007 -11.29198460 -7.85435405 6 -13.71184561 -12.24524004 -5.68188396 6 -3.96884571 -18.50093553 -0.26796063 6 -2.08439245 -17.81991372 -1.99180252 6 0.41506354 -18.41000025 -1.49385641 6 1.17767830 -19.66775126 0.66940110 6 -0.67570387 -20.35989778 2.40382120 6 -3.17536967 -19.77138825 1.90371558 1 -8.08874272 -23.99102091 -8.64022593 1 -4.63203598 -24.29426816 -1.57280978 1 -8.46985092 -15.80476298 -3.31215113 1 -7.84016721 -17.25032094 3.09217814 1 -17.08206150 -14.35018384 1.41565488 1 -19.02276237 -13.84959082 -2.43257720 1 -21.00686919 -12.14477125 -6.25357890 1 -13.66551247 -10.58287077 -9.38162761 1 -11.67449150 -12.26954218 -5.52081664 1 -2.58829605 -16.83365056 -3.70668897 1 3.15229997 -20.09312881 0.98848747 1 -0.20001385 -21.34599655 4.13181226 1 -8.20434010 -21.42629114 0.75469399 1 -10.30950730 -19.87442697 -1.31808040 1 -6.27160532 -12.60375665 0.00768759 1 -7.20428747 -12.57420123 3.22114333 1 -4.40830443 -14.15963527 2.31474029 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.462600D+01 0.117581D+02 0.392208D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.462600D+01 0.117581D+02 0.392208D+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 0.405281D+03 0.600564D+02 0.668218D+02 aniso 0.244622D+03 0.362493D+02 0.403327D+02 xx 0.446936D+03 0.662291D+02 0.736898D+02 yx -0.597303D+02 -0.885112D+01 -0.984819D+01 yy 0.301570D+03 0.446881D+02 0.497222D+02 zx 0.563102D+02 0.834431D+01 0.928430D+01 zy -0.709732D+02 -0.105171D+02 -0.117019D+02 zz 0.467336D+03 0.692521D+02 0.770533D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\16-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9378725625,8. 0634478124,6.7533484353\F,-2.0001848299,10.8033860375,2.7302984398\F,2 .4155025639,9.2912208946,-0.0650653056\O,1.1125932026,8.4533911938,4.4 805470386\N,1.1091944068,11.2894148741,5.0631420089\N,2.1084135157,11. 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,-0.7753942264,10.8025532841,0.7269870434\C,-0.8812688477,10.407950359 ,2.0497917205\H,3.9316758852,12.1341903695,6.1405094927\H,0.8119140234 ,12.6329345584,3.4244331809\H,0.9421956089,7.9927616612,5.3232792749\H ,-2.1992511401,8.9952183774,4.1795686852\H,-2.6980500052,7.1603430859, 9.0215462126\H,-1.0163780328,6.7102989781,10.5186105216\H,0.6132192876 ,5.6249950194,11.9921164437\H,3.1812116482,4.8884848286,8.6189308532\H ,1.5317762309,5.9657912538,7.1358391018\H,1.9833495114,8.678798507,2.4 125540511\H,0.4682241232,10.7148416297,-1.0421999932\H,-1.5648375272,1 1.395540275,0.2831852717\H,-0.9455036042,11.1061780882,4.8295486093\H, -0.2203678337,10.1592576963,6.1318661231\H,-0.5332933641,6.4792262011, 3.6377816332\H,-2.3021994518,6.550759133,3.6745577375\H,-1.4112425602, 7.429967675,2.427056601\\Version=ES64L-G16RevA.03\HF=-1795.8216628\RMS D=6.553e-09\RMSF=9.333e-06\ZeroPoint=0.355645\Thermal=0.3823572\Dipole =-4.4595158,0.3048173,-1.191493\DipoleDeriv=-0.2846279,0.0422404,0.238 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YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 1 days 9 hours 26 minutes 51.7 seconds. Elapsed time: 0 days 8 hours 22 minutes 21.4 seconds. File lengths (MBytes): RWF= 2756 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Fri Feb 16 02:58:14 2024.