Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_toluene.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108708.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= 108710. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 16-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt freq scrf(cpcm, solvent=toluene) ----------------------------------------------------------------- 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=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.01313 SCF Done: E(RB3LYP) = -1795.81599415 A.U. after 16 cycles NFock= 16 Conv=0.62D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91070 -24.71374 -24.70319 -19.13738 -14.41107 Alpha occ. eigenvalues -- -14.34667 -14.34542 -14.32559 -14.31466 -10.28254 Alpha occ. eigenvalues -- -10.27737 -10.27672 -10.26976 -10.24662 -10.24215 Alpha occ. eigenvalues -- -10.23617 -10.23267 -10.22908 -10.22465 -10.22448 Alpha occ. eigenvalues -- -10.22146 -10.22094 -10.21994 -10.21092 -10.20985 Alpha occ. eigenvalues -- -10.20871 -10.20630 -10.20512 -10.20186 -10.20157 Alpha occ. eigenvalues -- -10.18012 -7.99689 -5.95952 -5.95585 -5.95323 Alpha occ. eigenvalues -- -1.25001 -1.24252 -1.09175 -1.05472 -0.99979 Alpha occ. eigenvalues -- -0.92776 -0.91846 -0.89736 -0.89500 -0.85799 Alpha occ. eigenvalues -- -0.84104 -0.82952 -0.81631 -0.79467 -0.78150 Alpha occ. eigenvalues -- -0.77555 -0.75673 -0.74789 -0.69161 -0.67741 Alpha occ. eigenvalues -- -0.66223 -0.65259 -0.64434 -0.63740 -0.62414 Alpha occ. eigenvalues -- -0.61003 -0.60907 -0.57841 -0.57689 -0.56335 Alpha occ. eigenvalues -- -0.55566 -0.55284 -0.53890 -0.53342 -0.51436 Alpha occ. eigenvalues -- -0.50772 -0.49879 -0.49707 -0.48883 -0.48386 Alpha occ. eigenvalues -- -0.47734 -0.47588 -0.46696 -0.46010 -0.45927 Alpha occ. eigenvalues -- -0.45240 -0.45109 -0.44646 -0.44518 -0.43940 Alpha occ. eigenvalues -- -0.43217 -0.42453 -0.41825 -0.41734 -0.40623 Alpha occ. eigenvalues -- -0.40076 -0.39590 -0.39303 -0.38717 -0.38190 Alpha occ. eigenvalues -- -0.37820 -0.37735 -0.36925 -0.36726 -0.35845 Alpha occ. eigenvalues -- -0.35012 -0.34354 -0.31788 -0.31666 -0.30461 Alpha occ. eigenvalues -- -0.30301 -0.30103 -0.29299 -0.28754 -0.28432 Alpha occ. eigenvalues -- -0.27505 -0.26472 -0.25012 Alpha virt. eigenvalues -- -0.08358 -0.05662 -0.04625 -0.03840 -0.02846 Alpha virt. eigenvalues -- -0.02132 -0.01798 -0.01138 -0.00388 0.00036 Alpha virt. eigenvalues -- 0.00302 0.00601 0.00849 0.01161 0.01569 Alpha virt. eigenvalues -- 0.01694 0.02132 0.02241 0.02427 0.02655 Alpha virt. eigenvalues -- 0.02834 0.03206 0.03887 0.04040 0.04268 Alpha virt. eigenvalues -- 0.04864 0.05009 0.05143 0.05440 0.05833 Alpha virt. eigenvalues -- 0.06138 0.06449 0.06911 0.07118 0.07370 Alpha virt. eigenvalues -- 0.07531 0.07846 0.07980 0.08245 0.08520 Alpha virt. eigenvalues -- 0.08697 0.08910 0.09494 0.09666 0.09740 Alpha virt. eigenvalues -- 0.09992 0.10152 0.10357 0.10483 0.10680 Alpha virt. eigenvalues -- 0.10953 0.11308 0.11491 0.11866 0.11954 Alpha virt. eigenvalues -- 0.12269 0.12323 0.12430 0.12548 0.12616 Alpha virt. eigenvalues -- 0.12909 0.13034 0.13129 0.13245 0.13452 Alpha virt. eigenvalues -- 0.13719 0.13908 0.13948 0.14283 0.14612 Alpha virt. eigenvalues -- 0.14735 0.14817 0.15129 0.15374 0.15540 Alpha virt. eigenvalues -- 0.15735 0.15872 0.16136 0.16196 0.16526 Alpha virt. eigenvalues -- 0.16815 0.17030 0.17119 0.17359 0.17692 Alpha virt. eigenvalues -- 0.18113 0.18342 0.18450 0.18552 0.18602 Alpha virt. eigenvalues -- 0.18931 0.19163 0.19619 0.19733 0.20105 Alpha virt. eigenvalues -- 0.20319 0.20419 0.20582 0.20717 0.20984 Alpha virt. eigenvalues -- 0.21547 0.21745 0.21829 0.22086 0.22428 Alpha virt. eigenvalues -- 0.22644 0.22905 0.23004 0.23338 0.23509 Alpha virt. eigenvalues -- 0.24193 0.24315 0.24422 0.24567 0.24699 Alpha virt. eigenvalues -- 0.24963 0.25052 0.25300 0.25515 0.25709 Alpha virt. eigenvalues -- 0.26136 0.26236 0.26268 0.26625 0.26835 Alpha virt. eigenvalues -- 0.26948 0.27060 0.27182 0.27544 0.27725 Alpha virt. eigenvalues -- 0.27874 0.27957 0.28293 0.28648 0.28742 Alpha virt. eigenvalues -- 0.29085 0.29437 0.29588 0.29817 0.30019 Alpha virt. eigenvalues -- 0.30250 0.30511 0.30697 0.30887 0.31259 Alpha virt. eigenvalues -- 0.31386 0.31582 0.32001 0.32137 0.32524 Alpha virt. eigenvalues -- 0.32654 0.33019 0.33454 0.33691 0.34242 Alpha virt. eigenvalues -- 0.34413 0.34494 0.34945 0.35121 0.35475 Alpha virt. eigenvalues -- 0.36030 0.36112 0.36384 0.36663 0.36914 Alpha virt. eigenvalues -- 0.37465 0.37542 0.38230 0.38405 0.38826 Alpha virt. eigenvalues -- 0.39006 0.39711 0.40246 0.40795 0.41105 Alpha virt. eigenvalues -- 0.41216 0.41609 0.42280 0.42536 0.42670 Alpha virt. eigenvalues -- 0.43266 0.44079 0.44305 0.44519 0.44989 Alpha virt. eigenvalues -- 0.45322 0.45839 0.45934 0.46968 0.47279 Alpha virt. eigenvalues -- 0.47987 0.48781 0.49125 0.49734 0.50677 Alpha virt. eigenvalues -- 0.50860 0.52039 0.52126 0.52593 0.53430 Alpha virt. eigenvalues -- 0.53878 0.54182 0.54582 0.54969 0.55355 Alpha virt. eigenvalues -- 0.56513 0.56728 0.57145 0.57671 0.57864 Alpha virt. eigenvalues -- 0.58392 0.58526 0.58887 0.59380 0.59771 Alpha virt. eigenvalues -- 0.59779 0.60738 0.60750 0.61326 0.61742 Alpha virt. eigenvalues -- 0.61957 0.62928 0.63040 0.63255 0.63638 Alpha virt. eigenvalues -- 0.64257 0.64485 0.64804 0.65488 0.66037 Alpha virt. eigenvalues -- 0.66157 0.66213 0.66623 0.66971 0.67906 Alpha virt. eigenvalues -- 0.68217 0.68725 0.69242 0.69711 0.70146 Alpha virt. eigenvalues -- 0.70336 0.70945 0.71535 0.71926 0.72204 Alpha virt. eigenvalues -- 0.72350 0.73072 0.73922 0.74432 0.74597 Alpha virt. eigenvalues -- 0.75158 0.75915 0.76016 0.76495 0.76638 Alpha virt. eigenvalues -- 0.76866 0.77612 0.77866 0.78412 0.78756 Alpha virt. eigenvalues -- 0.79454 0.80054 0.80567 0.80673 0.81540 Alpha virt. eigenvalues -- 0.81900 0.82885 0.83090 0.83513 0.84329 Alpha virt. eigenvalues -- 0.84686 0.85220 0.85802 0.86136 0.87097 Alpha virt. eigenvalues -- 0.87535 0.87968 0.88449 0.88644 0.88921 Alpha virt. eigenvalues -- 0.89268 0.89578 0.90034 0.90329 0.91060 Alpha virt. eigenvalues -- 0.91421 0.91768 0.92726 0.93907 0.94018 Alpha virt. eigenvalues -- 0.94072 0.94846 0.95044 0.95349 0.95783 Alpha virt. eigenvalues -- 0.96047 0.96741 0.97236 0.97539 0.98495 Alpha virt. eigenvalues -- 0.99121 0.99380 0.99465 0.99816 1.00131 Alpha virt. eigenvalues -- 1.01197 1.01866 1.02406 1.03026 1.03382 Alpha virt. eigenvalues -- 1.03853 1.04246 1.04930 1.05075 1.05487 Alpha virt. eigenvalues -- 1.05939 1.06650 1.06820 1.07340 1.08000 Alpha virt. eigenvalues -- 1.08495 1.09169 1.10998 1.11247 1.12657 Alpha virt. eigenvalues -- 1.12696 1.13372 1.13990 1.14680 1.15484 Alpha virt. eigenvalues -- 1.17211 1.17944 1.18706 1.19418 1.21984 Alpha virt. eigenvalues -- 1.22655 1.24483 1.24744 1.26293 1.27084 Alpha virt. eigenvalues -- 1.27684 1.28075 1.28870 1.29104 1.29714 Alpha virt. eigenvalues -- 1.30928 1.31408 1.32580 1.33377 1.33876 Alpha virt. eigenvalues -- 1.34224 1.35892 1.36121 1.38206 1.39707 Alpha virt. eigenvalues -- 1.40580 1.42191 1.42623 1.43874 1.44081 Alpha virt. eigenvalues -- 1.45044 1.45236 1.46261 1.46677 1.47975 Alpha virt. eigenvalues -- 1.48662 1.49284 1.50281 1.50446 1.50873 Alpha virt. eigenvalues -- 1.51129 1.51588 1.51781 1.52960 1.53381 Alpha virt. eigenvalues -- 1.54083 1.54444 1.55054 1.55320 1.56664 Alpha virt. eigenvalues -- 1.56803 1.57177 1.57420 1.59162 1.59783 Alpha virt. eigenvalues -- 1.60179 1.60880 1.61159 1.61967 1.62309 Alpha virt. eigenvalues -- 1.62554 1.63323 1.64678 1.65047 1.66084 Alpha virt. eigenvalues -- 1.66840 1.67291 1.68087 1.68570 1.68997 Alpha virt. eigenvalues -- 1.69229 1.69592 1.70327 1.71159 1.71801 Alpha virt. eigenvalues -- 1.72479 1.73141 1.73505 1.73994 1.74560 Alpha virt. eigenvalues -- 1.75252 1.75506 1.76056 1.76667 1.76978 Alpha virt. eigenvalues -- 1.78216 1.78686 1.79548 1.81058 1.81372 Alpha virt. eigenvalues -- 1.81838 1.83197 1.84647 1.86377 1.87037 Alpha virt. eigenvalues -- 1.87929 1.88340 1.90070 1.90334 1.90863 Alpha virt. eigenvalues -- 1.91127 1.91790 1.92349 1.92679 1.94132 Alpha virt. eigenvalues -- 1.94388 1.95443 1.95623 1.96191 1.96385 Alpha virt. eigenvalues -- 1.97087 1.97870 1.98124 1.99235 2.00059 Alpha virt. eigenvalues -- 2.01118 2.02148 2.04133 2.04634 2.05112 Alpha virt. eigenvalues -- 2.05405 2.07179 2.07550 2.07963 2.08680 Alpha virt. eigenvalues -- 2.09247 2.09309 2.09598 2.10584 2.11493 Alpha virt. eigenvalues -- 2.12342 2.13099 2.13817 2.14175 2.14922 Alpha virt. eigenvalues -- 2.17283 2.17525 2.20004 2.20518 2.21752 Alpha virt. eigenvalues -- 2.21971 2.24764 2.24820 2.26402 2.26965 Alpha virt. eigenvalues -- 2.28467 2.29873 2.30487 2.31261 2.33356 Alpha virt. eigenvalues -- 2.33820 2.34447 2.35160 2.36541 2.37525 Alpha virt. eigenvalues -- 2.39910 2.40702 2.41371 2.42720 2.43658 Alpha virt. eigenvalues -- 2.44834 2.45140 2.45293 2.46184 2.47332 Alpha virt. eigenvalues -- 2.50171 2.52579 2.53593 2.55568 2.56719 Alpha virt. eigenvalues -- 2.59010 2.60209 2.60967 2.61339 2.61714 Alpha virt. eigenvalues -- 2.62155 2.63046 2.63324 2.63392 2.64480 Alpha virt. eigenvalues -- 2.64863 2.66168 2.67175 2.67352 2.68711 Alpha virt. eigenvalues -- 2.69630 2.70132 2.70594 2.70921 2.72083 Alpha virt. eigenvalues -- 2.73324 2.73534 2.74534 2.75526 2.75685 Alpha virt. eigenvalues -- 2.76152 2.76436 2.77529 2.77940 2.78137 Alpha virt. eigenvalues -- 2.79664 2.80106 2.80343 2.81500 2.81879 Alpha virt. eigenvalues -- 2.82479 2.83134 2.83911 2.84877 2.85205 Alpha virt. eigenvalues -- 2.86451 2.88181 2.88393 2.90271 2.90416 Alpha virt. eigenvalues -- 2.90843 2.91832 2.92880 2.93115 2.93654 Alpha virt. eigenvalues -- 2.94841 2.96483 2.97069 2.97584 2.98828 Alpha virt. eigenvalues -- 2.99757 3.00371 3.01306 3.01861 3.05187 Alpha virt. eigenvalues -- 3.06397 3.06615 3.07653 3.07934 3.08874 Alpha virt. eigenvalues -- 3.10147 3.12817 3.13638 3.13831 3.16882 Alpha virt. eigenvalues -- 3.17977 3.18669 3.19423 3.19757 3.20578 Alpha virt. eigenvalues -- 3.22791 3.23956 3.25333 3.26771 3.29800 Alpha virt. eigenvalues -- 3.34399 3.35822 3.37108 3.40414 3.41847 Alpha virt. eigenvalues -- 3.43037 3.46829 3.49202 3.51602 3.53558 Alpha virt. eigenvalues -- 3.54249 3.54897 3.57001 3.58516 3.60784 Alpha virt. eigenvalues -- 3.65671 3.68009 3.68548 3.69711 3.74288 Alpha virt. eigenvalues -- 3.77830 3.78648 3.79957 3.80462 3.82067 Alpha virt. eigenvalues -- 3.82389 3.84267 3.85508 3.88116 3.90690 Alpha virt. eigenvalues -- 3.91545 3.94655 3.95072 3.97379 3.97601 Alpha virt. eigenvalues -- 3.97780 3.98407 4.00769 4.01492 4.03172 Alpha virt. eigenvalues -- 4.05015 4.05981 4.07218 4.08679 4.12676 Alpha virt. eigenvalues -- 4.12926 4.14563 4.17041 4.19144 4.19778 Alpha virt. eigenvalues -- 4.23352 4.24803 4.35825 4.45914 4.48182 Alpha virt. eigenvalues -- 4.59259 4.61414 4.65295 4.81168 4.82072 Alpha virt. eigenvalues -- 4.84147 4.86052 4.88173 5.06614 5.10047 Alpha virt. eigenvalues -- 5.21516 5.43754 5.52386 5.73022 6.34004 Alpha virt. eigenvalues -- 6.38153 6.44730 6.51494 6.71054 6.80427 Alpha virt. eigenvalues -- 8.03434 17.29848 17.48009 17.53007 23.55553 Alpha virt. eigenvalues -- 23.58576 23.74999 23.76247 23.84895 23.85209 Alpha virt. eigenvalues -- 23.87906 23.90167 23.92084 23.93427 23.93880 Alpha virt. eigenvalues -- 23.94982 23.98997 24.00559 24.00785 24.04492 Alpha virt. eigenvalues -- 24.07782 24.08085 24.08980 24.15651 24.16648 Alpha virt. eigenvalues -- 24.45274 35.48649 35.54228 35.63850 35.68925 Alpha virt. eigenvalues -- 35.88606 50.01746 66.80084 66.82964 189.21670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.100154 0.000821 0.000008 -0.027351 -0.027982 0.013416 2 F 0.000821 9.001967 0.000141 -0.001005 -0.004177 0.000352 3 F 0.000008 0.000141 9.138567 0.000594 0.000591 0.000095 4 O -0.027351 -0.001005 0.000594 7.877897 0.009135 0.016265 5 N -0.027982 -0.004177 0.000591 0.009135 7.331132 0.105063 6 N 0.013416 0.000352 0.000095 0.016265 0.105063 6.978561 7 N -0.001232 -0.000425 0.000347 -0.004060 0.055637 -0.040528 8 N -0.145043 -0.000340 -0.000023 0.069141 0.001082 -0.008167 9 N 0.000047 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.005111 -0.001750 0.000547 0.000220 -0.091342 0.196234 11 C 0.012631 0.010064 -0.006324 0.003051 -0.137045 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-0.129184 0.034180 -0.000611 28 C -5.542327 0.001003 -0.007440 -0.118600 0.017119 -0.000087 29 C 4.327296 -0.000502 0.011658 0.052946 0.019275 0.000005 30 C -11.487036 0.000127 0.007773 -0.051806 0.130392 0.000104 31 C 28.230142 -0.003617 -0.016082 0.262376 0.059247 0.000557 32 H -0.003617 0.486578 0.000381 -0.002619 -0.000374 -0.000002 33 H -0.016082 0.000381 0.514760 0.003770 0.006169 -0.000064 34 H 0.262376 -0.002619 0.003770 0.790863 0.044934 -0.001319 35 H 0.059247 -0.000374 0.006169 0.044934 0.737063 -0.000293 36 H 0.000557 -0.000002 -0.000064 -0.001319 -0.000293 0.454557 37 H 0.000189 -0.000004 0.000013 0.000934 -0.000056 -0.011589 38 H -0.000014 0.000003 0.000000 -0.000297 0.000018 0.001939 39 H -0.000077 -0.000035 0.000005 0.001806 0.000151 -0.000417 40 H -0.007514 0.000301 -0.000110 -0.065656 -0.006371 0.001731 41 H 0.030221 0.000519 -0.004127 -0.048495 -0.009301 0.000052 42 H 0.100214 -0.000010 -0.000274 0.000617 -0.000820 0.000000 43 H -0.469349 0.000005 0.000148 -0.000918 -0.001394 0.000000 44 H 0.259344 -0.000085 -0.019184 0.006029 -0.028065 0.000602 45 H -0.155690 -0.001005 0.003270 -0.007251 0.031207 0.001965 46 H -0.024851 -0.000085 0.000394 0.028394 0.020316 0.000043 47 H -0.019813 0.000022 -0.000425 -0.012037 -0.043243 0.000049 48 H 0.052952 0.000025 -0.001386 -0.009013 -0.006100 0.000448 37 38 39 40 41 42 1 S 0.037902 -0.001510 -0.000236 0.001831 -0.001710 -0.000016 2 F -0.000002 0.000000 -0.000000 0.000049 0.000705 0.001373 3 F 0.000000 0.000000 -0.000000 0.000005 -0.027611 -0.024120 4 O -0.000125 0.000036 0.000187 0.001421 0.010275 -0.000091 5 N -0.000151 0.000024 0.000163 -0.001353 0.003864 0.000307 6 N 0.000136 0.000010 0.000118 -0.002550 -0.011960 0.000319 7 N -0.000014 -0.000000 0.000001 -0.000044 0.002029 -0.000178 8 N -0.001388 -0.000629 -0.001533 0.013990 -0.005381 -0.000005 9 N 0.000192 -0.000528 0.000554 -0.000574 -0.000000 0.000000 10 C -0.000013 0.000003 -0.000047 0.001480 -0.004195 0.000010 11 C 0.000211 -0.000002 0.000068 -0.001447 -0.009171 0.000696 12 C 0.000546 -0.000208 0.001051 -0.019188 0.001119 -0.002186 13 C 0.002944 0.000022 -0.002625 0.071314 0.040420 0.013452 14 C 0.000711 0.000163 0.003089 -0.026070 -0.010240 -0.003513 15 C -0.001644 0.000110 -0.000780 0.028357 0.020900 0.001868 16 C -0.029599 0.000791 -0.000907 0.002768 0.008328 0.002055 17 C -0.084290 0.022518 -0.001328 0.094350 0.004182 0.000037 18 C 0.028526 -0.016867 -0.002344 -0.033675 -0.005629 0.000012 19 C 0.013745 -0.085994 -0.098410 0.041209 0.000055 -0.000000 20 C -0.030546 0.034457 0.068006 -0.132427 -0.002990 0.000010 21 C 0.404609 -0.028950 0.031329 -0.025872 -0.000275 0.000002 22 C 0.035692 0.306814 0.071878 -0.043885 -0.000229 0.000000 23 C -0.013291 -0.004690 -0.015046 -0.095141 -0.000190 -0.000000 24 C -0.037570 0.055278 0.237697 0.146109 0.001167 -0.000007 25 C 0.011560 0.021904 -0.001767 0.376021 0.000562 -0.000029 26 C 0.000429 -0.000058 -0.000884 -0.003535 -0.022909 0.099950 27 C 0.000093 0.000009 0.000052 0.005371 0.572914 -0.114763 28 C -0.000014 0.000002 -0.000005 0.004763 -0.202008 -0.219101 29 C 0.000002 -0.000000 -0.000013 -0.000295 -0.229576 0.592420 30 C 0.000002 0.000001 0.000017 0.000233 0.150146 -0.150889 31 C 0.000189 -0.000014 -0.000077 -0.007514 0.030221 0.100214 32 H -0.000004 0.000003 -0.000035 0.000301 0.000519 -0.000010 33 H 0.000013 0.000000 0.000005 -0.000110 -0.004127 -0.000274 34 H 0.000934 -0.000297 0.001806 -0.065656 -0.048495 0.000617 35 H -0.000056 0.000018 0.000151 -0.006371 -0.009301 -0.000820 36 H -0.011589 0.001939 -0.000417 0.001731 0.000052 0.000000 37 H 0.571661 -0.029942 0.004131 -0.008182 0.000005 0.000000 38 H -0.029942 0.508793 -0.004725 0.004963 -0.000001 0.000000 39 H 0.004131 -0.004725 0.510162 -0.033561 -0.000093 0.000000 40 H -0.008182 0.004963 -0.033561 0.592734 0.003271 -0.000004 41 H 0.000005 -0.000001 -0.000093 0.003271 0.515168 -0.006461 42 H 0.000000 0.000000 0.000000 -0.000004 -0.006461 0.497354 43 H -0.000000 0.000000 -0.000000 0.000011 0.003937 -0.021001 44 H -0.000020 -0.000017 -0.000026 0.000112 0.002429 -0.000015 45 H -0.001990 0.000152 0.000131 -0.004064 -0.002049 -0.000220 46 H 0.000188 -0.000044 0.000512 -0.009753 -0.009058 -0.000027 47 H -0.000266 0.000027 -0.000145 0.004440 0.002102 0.000170 48 H -0.000051 0.000003 -0.000009 0.000726 0.003949 -0.000611 43 44 45 46 47 48 1 S 0.000154 -0.019913 -0.114491 0.012941 -0.023849 -0.017789 2 F -0.016453 -0.015685 -0.002448 -0.001970 0.002035 -0.002767 3 F 0.001650 -0.000032 -0.000113 0.000017 -0.000123 -0.000456 4 O -0.000288 0.007270 0.002413 0.007924 -0.000983 0.001224 5 N -0.001940 -0.078276 0.043736 -0.003739 0.000595 0.002522 6 N -0.000736 -0.001478 -0.015215 0.001613 -0.000263 -0.000997 7 N -0.000025 0.002426 0.008920 -0.000024 0.000058 0.000246 8 N -0.000087 -0.005511 0.020303 0.020084 -0.009007 0.014351 9 N -0.000000 -0.000000 -0.000005 0.000003 -0.000000 0.000000 10 C -0.000110 -0.022184 -0.013212 -0.000643 0.000253 0.000189 11 C 0.002269 -0.029857 0.034998 0.001800 -0.001405 -0.005176 12 C -0.003079 0.454811 0.499628 0.019780 -0.017193 -0.038433 13 C 0.016061 -0.069465 -0.230503 -0.100836 0.022812 -0.080045 14 C -0.004860 -0.172575 0.183178 0.068606 -0.081712 -0.123014 15 C 0.003174 0.025640 -0.041972 0.385606 0.495777 0.464874 16 C -0.011461 0.086990 0.005547 -0.037280 0.037770 -0.015236 17 C 0.000046 0.034243 0.126287 -0.026680 0.040330 0.010132 18 C -0.000815 -0.100491 -0.095107 0.049818 -0.108676 0.023964 19 C 0.000000 0.000067 0.002021 -0.000441 0.000105 -0.000031 20 C -0.000033 -0.006357 0.014691 0.010355 -0.003809 0.001004 21 C -0.000022 -0.003883 0.011563 0.005608 -0.003785 0.001384 22 C -0.000001 -0.000971 0.004444 0.001233 0.000381 -0.000052 23 C 0.000001 0.000385 0.001356 0.001566 -0.000467 -0.000331 24 C 0.000021 0.000339 0.004369 -0.009289 0.002352 -0.000851 25 C 0.000077 0.001177 -0.037980 0.006903 -0.002563 -0.004665 26 C 0.004471 0.002402 -0.140390 -0.071923 0.048680 0.034746 27 C 0.087598 -0.000367 -0.018400 0.018343 0.001938 0.015897 28 C 0.097160 -0.011251 0.027548 0.000706 0.005525 -0.030490 29 C -0.211543 0.031377 -0.019178 0.004423 -0.001393 0.003883 30 C 0.784552 -0.048978 0.022079 -0.011431 -0.003505 0.056662 31 C -0.469349 0.259344 -0.155690 -0.024851 -0.019813 0.052952 32 H 0.000005 -0.000085 -0.001005 -0.000085 0.000022 0.000025 33 H 0.000148 -0.019184 0.003270 0.000394 -0.000425 -0.001386 34 H -0.000918 0.006029 -0.007251 0.028394 -0.012037 -0.009013 35 H -0.001394 -0.028065 0.031207 0.020316 -0.043243 -0.006100 36 H 0.000000 0.000602 0.001965 0.000043 0.000049 0.000448 37 H -0.000000 -0.000020 -0.001990 0.000188 -0.000266 -0.000051 38 H 0.000000 -0.000017 0.000152 -0.000044 0.000027 0.000003 39 H -0.000000 -0.000026 0.000131 0.000512 -0.000145 -0.000009 40 H 0.000011 0.000112 -0.004064 -0.009753 0.004440 0.000726 41 H 0.003937 0.002429 -0.002049 -0.009058 0.002102 0.003949 42 H -0.021001 -0.000015 -0.000220 -0.000027 0.000170 -0.000611 43 H 0.506982 -0.001545 0.000590 -0.000142 0.000274 -0.000471 44 H -0.001545 0.575706 -0.074281 -0.002771 0.003974 0.000409 45 H 0.000590 -0.074281 0.619745 0.003178 -0.004910 -0.000081 46 H -0.000142 -0.002771 0.003178 0.499052 -0.035773 -0.029716 47 H 0.000274 0.003974 -0.004910 -0.035773 0.564315 -0.024624 48 H -0.000471 0.000409 -0.000081 -0.029716 -0.024624 0.547368 Mulliken charges: 1 1 S -0.341386 2 F -0.121826 3 F -0.168049 4 O -0.015396 5 N 0.189450 6 N 0.001973 7 N -0.158557 8 N 0.431929 9 N -0.206607 10 C -0.045472 11 C -0.154154 12 C -1.255249 13 C 0.412080 14 C -0.056692 15 C -0.804673 16 C 0.330862 17 C -0.093909 18 C -0.562446 19 C -1.806336 20 C 0.850166 21 C -0.377761 22 C -0.649506 23 C 2.219361 24 C -0.731921 25 C 0.061333 26 C 0.929161 27 C -0.060696 28 C -0.518020 29 C 0.125937 30 C -0.250622 31 C -0.955355 32 H 0.192976 33 H 0.214203 34 H 0.337301 35 H 0.260121 36 H 0.308222 37 H 0.136326 38 H 0.216435 39 H 0.233907 40 H 0.123711 41 H 0.235339 42 H 0.233473 43 H 0.237091 44 H 0.217551 45 H 0.307235 46 H 0.207068 47 H 0.165986 48 H 0.155439 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.341386 2 F -0.121826 3 F -0.168049 4 O 0.321905 5 N 0.189450 6 N 0.001973 7 N -0.158557 8 N 0.431929 9 N -0.206607 10 C 0.147504 11 C 0.060049 12 C -0.730464 13 C 0.412080 14 C 0.203429 15 C -0.276181 16 C 0.330862 17 C 0.214313 18 C -0.562446 19 C -1.806336 20 C 0.850166 21 C -0.241436 22 C -0.433070 23 C 2.219361 24 C -0.498014 25 C 0.185044 26 C 0.929161 27 C 0.174642 28 C -0.518020 29 C 0.359410 30 C -0.013531 31 C -0.955355 Electronic spatial extent (au): = 100227.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1915 Y= 0.6963 Z= -3.0425 Tot= 10.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.5949 YY= -200.6843 ZZ= -235.1483 XY= -82.4411 XZ= -76.5659 YZ= -5.0522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2143 YY= 13.1249 ZZ= -21.3392 XY= -82.4411 XZ= -76.5659 YZ= -5.0522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.5224 YYY= -5234.3844 ZZZ= -3937.9896 XYY= -870.1148 XXY= -1717.2397 XXZ= -1223.4572 XZZ= -888.6168 YZZ= -1562.7104 YYZ= -1214.2664 XYZ= -459.9443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4151.6683 YYYY= -96407.1696 ZZZZ= -59624.3127 XXXY= -2149.2562 XXXZ= -2756.1473 YYYX= -10406.8958 YYYZ= -27618.8008 ZZZX= -11362.3677 ZZZY= -23945.7120 XXYY= -16549.2460 XXZZ= -10948.6464 YYZZ= -21986.6575 XXYZ= -8509.6457 YYXZ= -4163.6059 ZZXY= -4624.6438 N-N= 3.101587389046D+03 E-N=-1.041110572446D+04 KE= 1.789725903040D+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 0.000551642 -0.000374717 0.000328414 2 9 0.000348104 -0.000098137 -0.000182521 3 9 0.002244284 -0.000705202 -0.001263025 4 8 0.001832588 -0.000025182 0.000532201 5 7 0.000685126 0.001406725 -0.001405821 6 7 0.000591000 0.001058953 -0.000867862 7 7 0.001462822 0.000054873 0.000895122 8 7 0.001083162 0.000054401 -0.000415216 9 7 0.000645102 -0.000385939 0.000562716 10 6 0.001794215 0.000120927 0.001363349 11 6 -0.003227119 -0.001942690 -0.000196104 12 6 -0.001591175 -0.000665240 -0.000134936 13 6 -0.001247785 0.000475701 -0.000627056 14 6 -0.000049440 0.000180888 0.000047706 15 6 0.000117808 0.000068964 -0.000127966 16 6 -0.000936670 0.000295861 0.000225438 17 6 -0.000093839 0.000021833 -0.000051111 18 6 -0.000302622 0.000179503 -0.000082752 19 6 -0.001016313 0.000636822 -0.000971567 20 6 -0.000191394 0.000029658 -0.000140561 21 6 -0.000415260 0.000312041 0.000549301 22 6 -0.000103548 -0.000025689 0.000918327 23 6 -0.000172696 0.000106220 -0.000110012 24 6 0.000957807 -0.000408882 -0.000453679 25 6 0.000301739 -0.000085430 -0.000234895 26 6 -0.000106921 0.000171999 0.000229236 27 6 0.000343560 0.000044621 -0.000258284 28 6 -0.002858942 0.000909255 0.001729425 29 6 0.000414503 -0.000137521 -0.000265186 30 6 -0.000145375 -0.000005889 0.000174479 31 6 -0.000035641 0.000053127 -0.000152345 32 1 0.000156750 0.000036927 0.000096689 33 1 -0.000129108 -0.000107290 0.000216398 34 1 -0.000830284 -0.000930422 0.000420601 35 1 0.000265907 -0.000226547 0.000119345 36 1 -0.000185172 0.000114023 0.000025890 37 1 0.000124529 -0.000225198 0.000075417 38 1 -0.000303617 0.000140853 -0.000092705 39 1 -0.000109396 0.000040435 -0.000254880 40 1 0.000211571 -0.000165551 0.000077343 41 1 -0.000052482 -0.000075048 -0.000271230 42 1 -0.000256717 0.000107583 -0.000020443 43 1 0.000167396 -0.000011190 -0.000179438 44 1 0.000379494 -0.000143771 0.000343491 45 1 -0.000307348 0.000129423 -0.000237668 46 1 -0.000026886 -0.000210856 0.000029725 47 1 0.000116778 0.000221334 0.000046982 48 1 -0.000100134 -0.000016561 -0.000010332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227119 RMS 0.000698075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777694 RMS 0.000435742 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=-2.73308220D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03430605 RMS(Int)= 0.00025428 Iteration 2 RMS(Cart)= 0.00043769 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31318 -0.00028 0.00000 -0.00093 -0.00093 3.31225 R2 3.26319 -0.00049 0.00000 -0.00157 -0.00157 3.26163 R3 2.58693 -0.00040 0.00000 -0.00079 -0.00079 2.58614 R4 2.55770 0.00267 0.00000 0.00491 0.00491 2.56260 R5 2.66805 0.00152 0.00000 0.00348 0.00348 2.67153 R6 1.83800 0.00087 0.00000 0.00165 0.00165 1.83966 R7 2.56879 0.00120 0.00000 0.00206 0.00206 2.57084 R8 2.55691 -0.00201 0.00000 -0.00385 -0.00385 2.55306 R9 2.74305 0.00147 0.00000 0.00385 0.00385 2.74690 R10 2.49699 0.00006 0.00000 0.00014 0.00014 2.49713 R11 2.57352 0.00011 0.00000 0.00042 0.00042 2.57394 R12 2.49332 0.00278 0.00000 0.00455 0.00455 2.49787 R13 2.45905 0.00034 0.00000 0.00054 0.00054 2.45958 R14 2.61489 0.00026 0.00000 0.00057 0.00057 2.61546 R15 2.18417 0.00094 0.00000 0.00072 0.00072 2.18489 R16 2.03936 0.00019 0.00000 0.00052 0.00052 2.03988 R17 2.03896 -0.00013 0.00000 -0.00036 -0.00036 2.03860 R18 2.95366 -0.00000 0.00000 -0.00001 -0.00001 2.95366 R19 2.06009 -0.00047 0.00000 -0.00134 -0.00134 2.05875 R20 2.05776 -0.00022 0.00000 -0.00064 -0.00064 2.05712 R21 2.97926 -0.00045 0.00000 -0.00177 -0.00177 2.97750 R22 2.89648 0.00052 0.00000 0.00177 0.00177 2.89824 R23 2.91430 -0.00002 0.00000 -0.00007 -0.00007 2.91423 R24 2.85422 -0.00012 0.00000 -0.00038 -0.00038 2.85384 R25 2.06305 -0.00036 0.00000 -0.00105 -0.00105 2.06200 R26 2.06083 0.00010 0.00000 0.00029 0.00029 2.06112 R27 2.06388 -0.00021 0.00000 -0.00060 -0.00060 2.06329 R28 2.06202 0.00001 0.00000 0.00002 0.00002 2.06204 R29 2.59034 0.00007 0.00000 0.00014 0.00014 2.59048 R30 2.03705 0.00010 0.00000 0.00027 0.00027 2.03732 R31 2.78457 -0.00008 0.00000 -0.00023 -0.00023 2.78435 R32 2.70245 -0.00060 0.00000 -0.00147 -0.00147 2.70098 R33 2.65241 0.00062 0.00000 0.00137 0.00137 2.65378 R34 2.65080 0.00073 0.00000 0.00161 0.00161 2.65241 R35 2.61941 -0.00016 0.00000 -0.00033 -0.00033 2.61908 R36 2.04715 -0.00017 0.00000 -0.00047 -0.00047 2.04668 R37 2.65128 0.00058 0.00000 0.00128 0.00128 2.65256 R38 2.04636 -0.00005 0.00000 -0.00013 -0.00013 2.04623 R39 2.64891 0.00048 0.00000 0.00107 0.00107 2.64998 R40 2.62189 -0.00020 0.00000 -0.00042 -0.00042 2.62147 R41 2.04645 -0.00001 0.00000 -0.00003 -0.00003 2.04642 R42 2.04434 -0.00005 0.00000 -0.00013 -0.00013 2.04421 R43 2.64279 0.00023 0.00000 0.00052 0.00052 2.64331 R44 2.63764 0.00013 0.00000 0.00031 0.00031 2.63794 R45 2.61740 -0.00019 0.00000 -0.00040 -0.00040 2.61700 R46 2.04179 -0.00011 0.00000 -0.00031 -0.00031 2.04148 R47 2.61778 -0.00024 0.00000 -0.00052 -0.00052 2.61726 R48 2.63077 -0.00021 0.00000 -0.00047 -0.00048 2.63030 R49 2.04514 0.00002 0.00000 0.00006 0.00006 2.04520 R50 2.61632 0.00003 0.00000 0.00008 0.00008 2.61640 R51 2.04592 -0.00006 0.00000 -0.00016 -0.00016 2.04575 A1 1.55778 0.00017 0.00000 0.00046 0.00046 1.55824 A2 1.88317 -0.00072 0.00000 -0.00446 -0.00446 1.87870 A3 1.90605 -0.00034 0.00000 -0.00188 -0.00188 1.90416 A4 2.10491 0.00118 0.00000 0.00496 0.00497 2.10988 A5 2.27221 -0.00084 0.00000 -0.00308 -0.00308 2.26913 A6 1.79120 0.00148 0.00000 0.00566 0.00566 1.79686 A7 1.79157 0.00070 0.00000 0.00392 0.00392 1.79549 A8 1.96913 -0.00054 0.00000 -0.00195 -0.00194 1.96719 A9 2.00717 -0.00161 0.00000 -0.00666 -0.00666 2.00051 A10 2.12380 0.00082 0.00000 0.00343 0.00343 2.12722 A11 2.15220 0.00079 0.00000 0.00324 0.00323 2.15543 A12 1.92879 -0.00024 0.00000 -0.00103 -0.00104 1.92776 A13 2.14953 -0.00010 0.00000 -0.00084 -0.00084 2.14868 A14 2.20485 0.00033 0.00000 0.00187 0.00187 2.20672 A15 1.98656 -0.00038 0.00000 -0.00143 -0.00143 1.98512 A16 1.90137 -0.00017 0.00000 -0.00322 -0.00322 1.89815 A17 1.84711 0.00041 0.00000 0.00464 0.00464 1.85175 A18 1.92397 0.00032 0.00000 0.00075 0.00075 1.92472 A19 1.90779 0.00003 0.00000 0.00145 0.00145 1.90924 A20 1.89370 -0.00021 0.00000 -0.00214 -0.00214 1.89156 A21 1.92020 0.00005 0.00000 -0.00132 -0.00133 1.91887 A22 1.92520 -0.00049 0.00000 -0.00500 -0.00502 1.92018 A23 1.86113 0.00039 0.00000 0.00510 0.00511 1.86624 A24 1.90342 -0.00002 0.00000 -0.00201 -0.00202 1.90140 A25 1.92298 -0.00023 0.00000 0.00013 0.00013 1.92311 A26 1.93079 0.00031 0.00000 0.00320 0.00320 1.93399 A27 1.95630 0.00025 0.00000 0.00053 0.00053 1.95683 A28 1.93655 -0.00069 0.00000 -0.00535 -0.00535 1.93120 A29 1.87902 0.00021 0.00000 0.00261 0.00261 1.88163 A30 1.91433 0.00029 0.00000 0.00050 0.00050 1.91483 A31 1.89446 -0.00021 0.00000 0.00036 0.00036 1.89482 A32 1.88083 0.00015 0.00000 0.00155 0.00155 1.88239 A33 1.93127 0.00024 0.00000 0.00190 0.00190 1.93317 A34 1.92321 -0.00029 0.00000 -0.00250 -0.00250 1.92071 A35 1.93229 0.00005 0.00000 0.00056 0.00056 1.93285 A36 1.89418 -0.00002 0.00000 -0.00057 -0.00057 1.89361 A37 1.89400 -0.00001 0.00000 0.00117 0.00117 1.89517 A38 1.88778 0.00004 0.00000 -0.00060 -0.00060 1.88718 A39 1.97859 0.00019 0.00000 0.00086 0.00086 1.97945 A40 2.12904 0.00058 0.00000 0.00231 0.00230 2.13135 A41 2.17538 -0.00077 0.00000 -0.00307 -0.00308 2.17230 A42 1.93100 -0.00012 0.00000 -0.00063 -0.00063 1.93037 A43 2.10483 -0.00013 0.00000 -0.00085 -0.00085 2.10398 A44 2.24704 0.00025 0.00000 0.00152 0.00152 2.24856 A45 1.98819 0.00030 0.00000 0.00126 0.00126 1.98945 A46 2.08930 -0.00008 0.00000 -0.00036 -0.00036 2.08894 A47 2.20555 -0.00021 0.00000 -0.00088 -0.00088 2.20467 A48 2.11680 -0.00026 0.00000 -0.00108 -0.00108 2.11573 A49 2.09713 -0.00005 0.00000 -0.00025 -0.00025 2.09688 A50 2.06924 0.00031 0.00000 0.00133 0.00133 2.07057 A51 2.11145 -0.00017 0.00000 -0.00066 -0.00067 2.11078 A52 2.09681 0.00026 0.00000 0.00143 0.00142 2.09823 A53 2.07475 -0.00009 0.00000 -0.00071 -0.00071 2.07403 A54 2.09447 -0.00037 0.00000 -0.00156 -0.00156 2.09291 A55 2.10013 -0.00017 0.00000 -0.00140 -0.00140 2.09872 A56 2.08854 0.00053 0.00000 0.00297 0.00297 2.09151 A57 2.09729 -0.00028 0.00000 -0.00118 -0.00118 2.09611 A58 2.10046 -0.00046 0.00000 -0.00190 -0.00190 2.09856 A59 2.08543 0.00075 0.00000 0.00309 0.00309 2.08852 A60 2.09596 -0.00051 0.00000 -0.00221 -0.00221 2.09375 A61 2.08851 0.00054 0.00000 0.00287 0.00287 2.09138 A62 2.09872 -0.00003 0.00000 -0.00067 -0.00067 2.09805 A63 2.10975 -0.00001 0.00000 0.00002 0.00002 2.10977 A64 2.08190 0.00029 0.00000 0.00173 0.00173 2.08363 A65 2.09151 -0.00027 0.00000 -0.00175 -0.00175 2.08976 A66 2.09854 0.00044 0.00000 0.00171 0.00171 2.10025 A67 2.14909 0.00001 0.00000 -0.00003 -0.00003 2.14906 A68 2.03548 -0.00045 0.00000 -0.00166 -0.00166 2.03382 A69 2.09446 -0.00002 0.00000 -0.00002 -0.00002 2.09443 A70 2.08738 0.00022 0.00000 0.00132 0.00132 2.08870 A71 2.10134 -0.00020 0.00000 -0.00129 -0.00129 2.10005 A72 2.06921 -0.00039 0.00000 -0.00151 -0.00151 2.06770 A73 2.07194 -0.00003 0.00000 -0.00011 -0.00011 2.07183 A74 2.14203 0.00042 0.00000 0.00162 0.00162 2.14366 A75 2.05912 -0.00028 0.00000 -0.00134 -0.00134 2.05778 A76 2.10117 0.00042 0.00000 0.00244 0.00244 2.10361 A77 2.12289 -0.00015 0.00000 -0.00110 -0.00110 2.12179 A78 2.08004 0.00003 0.00000 0.00013 0.00013 2.08017 A79 2.12038 -0.00026 0.00000 -0.00158 -0.00158 2.11879 A80 2.08277 0.00023 0.00000 0.00145 0.00145 2.08422 A81 2.08436 -0.00017 0.00000 -0.00073 -0.00073 2.08363 A82 2.04360 -0.00012 0.00000 -0.00055 -0.00055 2.04305 A83 2.15523 0.00029 0.00000 0.00128 0.00128 2.15651 A84 3.13982 0.00004 0.00000 0.00220 0.00220 3.14201 A85 3.14455 -0.00005 0.00000 -0.00305 -0.00305 3.14150 D1 -0.00165 -0.00001 0.00000 -0.00134 -0.00134 -0.00299 D2 3.12088 0.00004 0.00000 0.00371 0.00372 3.12460 D3 0.00790 0.00001 0.00000 0.00063 0.00063 0.00853 D4 -3.10882 -0.00004 0.00000 -0.00146 -0.00146 -3.11028 D5 1.22354 0.00044 0.00000 0.03076 0.03077 1.25431 D6 -0.87706 0.00074 0.00000 0.03731 0.03730 -0.83976 D7 -2.97443 0.00041 0.00000 0.03319 0.03320 -2.94123 D8 -0.00166 0.00000 0.00000 -0.00009 -0.00009 -0.00175 D9 3.13403 0.00001 0.00000 0.00079 0.00079 3.13482 D10 0.00036 0.00002 0.00000 0.00101 0.00101 0.00137 D11 -3.13525 0.00006 0.00000 0.00258 0.00258 -3.13267 D12 -3.13458 0.00000 0.00000 -0.00001 -0.00001 -3.13459 D13 0.01299 0.00004 0.00000 0.00156 0.00156 0.01455 D14 -1.65593 0.00000 0.00000 0.00114 0.00114 -1.65479 D15 2.47261 -0.00001 0.00000 0.00360 0.00360 2.47621 D16 0.43949 0.00010 0.00000 0.00523 0.00524 0.44473 D17 1.47836 0.00002 0.00000 0.00224 0.00224 1.48060 D18 -0.67628 0.00001 0.00000 0.00470 0.00470 -0.67159 D19 -2.70940 0.00012 0.00000 0.00633 0.00633 -2.70307 D20 0.00249 -0.00003 0.00000 -0.00087 -0.00087 0.00162 D21 3.13688 -0.00000 0.00000 -0.00010 -0.00010 3.13678 D22 -0.00230 0.00004 0.00000 0.00147 0.00146 -0.00084 D23 -3.13656 0.00002 0.00000 0.00068 0.00068 -3.13588 D24 0.00107 -0.00003 0.00000 -0.00142 -0.00143 -0.00035 D25 3.13645 -0.00008 0.00000 -0.00307 -0.00307 3.13338 D26 -0.00511 0.00002 0.00000 0.00167 0.00167 -0.00343 D27 -3.12704 -0.00005 0.00000 -0.00360 -0.00360 -3.13064 D28 0.01154 -0.00001 0.00000 -0.00118 -0.00118 0.01036 D29 3.13625 0.00000 0.00000 0.00001 0.00001 3.13626 D30 0.89708 0.00060 0.00000 0.04600 0.04600 0.94308 D31 3.01078 0.00001 0.00000 0.03773 0.03773 3.04851 D32 -1.15004 0.00024 0.00000 0.04047 0.04047 -1.10956 D33 3.03938 0.00034 0.00000 0.04131 0.04131 3.08070 D34 -1.13009 -0.00025 0.00000 0.03304 0.03304 -1.09705 D35 0.99227 -0.00002 0.00000 0.03579 0.03579 1.02806 D36 -1.16377 0.00030 0.00000 0.04004 0.04004 -1.12373 D37 0.94993 -0.00029 0.00000 0.03177 0.03177 0.98171 D38 3.07230 -0.00006 0.00000 0.03452 0.03452 3.10682 D39 -1.06515 -0.00024 0.00000 -0.01231 -0.01231 -1.07746 D40 1.08164 -0.00019 0.00000 -0.01520 -0.01519 1.06644 D41 3.13583 -0.00027 0.00000 -0.01476 -0.01476 3.12108 D42 3.10738 0.00002 0.00000 -0.00628 -0.00628 3.10110 D43 -1.02902 0.00007 0.00000 -0.00916 -0.00917 -1.03819 D44 1.02518 -0.00001 0.00000 -0.00872 -0.00873 1.01645 D45 0.98976 0.00012 0.00000 -0.00715 -0.00716 0.98261 D46 3.13654 0.00017 0.00000 -0.01004 -0.01004 3.12650 D47 -1.09244 0.00009 0.00000 -0.00960 -0.00960 -1.10205 D48 -0.02107 -0.00005 0.00000 0.01413 0.01413 -0.00694 D49 3.13449 -0.00007 0.00000 0.01254 0.01254 -3.13615 D50 2.06234 0.00010 0.00000 0.01563 0.01563 2.07797 D51 -1.06528 0.00008 0.00000 0.01404 0.01404 -1.05124 D52 -2.11483 0.00013 0.00000 0.01528 0.01527 -2.09956 D53 1.04073 0.00011 0.00000 0.01369 0.01368 1.05441 D54 1.02280 -0.00017 0.00000 0.00375 0.00375 1.02655 D55 3.11773 -0.00023 0.00000 0.00265 0.00265 3.12038 D56 -1.07784 -0.00034 0.00000 0.00066 0.00066 -1.07719 D57 -1.13648 0.00033 0.00000 0.00990 0.00991 -1.12658 D58 0.95844 0.00027 0.00000 0.00880 0.00880 0.96725 D59 3.04606 0.00016 0.00000 0.00681 0.00681 3.05287 D60 3.09591 0.00011 0.00000 0.00755 0.00755 3.10346 D61 -1.09235 0.00005 0.00000 0.00644 0.00644 -1.08590 D62 0.99527 -0.00006 0.00000 0.00445 0.00445 0.99972 D63 2.32084 0.00006 0.00000 0.01748 0.01748 2.33831 D64 -0.84203 0.00013 0.00000 0.02317 0.02316 -0.81887 D65 -1.79154 0.00011 0.00000 0.01479 0.01479 -1.77675 D66 1.32878 0.00018 0.00000 0.02048 0.02048 1.34926 D67 0.26774 0.00010 0.00000 0.01639 0.01639 0.28414 D68 -2.89512 0.00017 0.00000 0.02208 0.02208 -2.87304 D69 -0.01251 -0.00000 0.00000 0.00013 0.00013 -0.01238 D70 -3.13589 -0.00002 0.00000 -0.00116 -0.00116 -3.13705 D71 3.10163 0.00004 0.00000 0.00239 0.00239 3.10402 D72 -0.02175 0.00003 0.00000 0.00110 0.00110 -0.02065 D73 2.84466 0.00005 0.00000 0.00438 0.00438 2.84904 D74 -0.30087 0.00005 0.00000 0.00479 0.00480 -0.29607 D75 -0.31610 0.00007 0.00000 0.00576 0.00576 -0.31034 D76 2.82156 0.00008 0.00000 0.00617 0.00617 2.82773 D77 3.12484 0.00002 0.00000 0.00083 0.00083 3.12566 D78 -0.03777 0.00007 0.00000 0.00347 0.00347 -0.03430 D79 -0.01288 0.00001 0.00000 0.00042 0.00042 -0.01246 D80 3.10769 0.00006 0.00000 0.00306 0.00306 3.11076 D81 -3.12658 -0.00002 0.00000 -0.00123 -0.00123 -3.12781 D82 0.00836 -0.00003 0.00000 -0.00157 -0.00157 0.00679 D83 0.01118 -0.00002 0.00000 -0.00084 -0.00084 0.01035 D84 -3.13706 -0.00003 0.00000 -0.00117 -0.00117 -3.13823 D85 0.00566 0.00001 0.00000 0.00043 0.00042 0.00608 D86 3.13677 0.00003 0.00000 0.00120 0.00120 3.13797 D87 -3.11518 -0.00005 0.00000 -0.00221 -0.00221 -3.11738 D88 0.01594 -0.00003 0.00000 -0.00143 -0.00143 0.01451 D89 -3.14106 -0.00001 0.00000 -0.00043 -0.00043 -3.14149 D90 0.00347 -0.00002 0.00000 -0.00087 -0.00087 0.00260 D91 0.01094 -0.00002 0.00000 -0.00117 -0.00118 0.00977 D92 -3.12771 -0.00003 0.00000 -0.00162 -0.00162 -3.12933 D93 3.13940 -0.00000 0.00000 0.00002 0.00002 3.13941 D94 -0.00110 0.00002 0.00000 0.00106 0.00106 -0.00004 D95 -0.00514 0.00001 0.00000 0.00046 0.00046 -0.00468 D96 3.13755 0.00003 0.00000 0.00151 0.00151 3.13906 D97 -0.00230 0.00001 0.00000 0.00040 0.00040 -0.00190 D98 -3.13720 0.00002 0.00000 0.00072 0.00072 -3.13648 D99 3.13820 -0.00001 0.00000 -0.00065 -0.00065 3.13754 D100 0.00329 -0.00001 0.00000 -0.00033 -0.00033 0.00296 D101 -3.13100 -0.00001 0.00000 -0.00090 -0.00090 -3.13190 D102 0.00630 0.00005 0.00000 0.00209 0.00209 0.00839 D103 -0.00249 0.00001 0.00000 0.00060 0.00060 -0.00189 D104 3.13481 0.00008 0.00000 0.00358 0.00359 3.13839 D105 -0.01061 0.00003 0.00000 0.00176 0.00176 -0.00885 D106 3.13023 0.00002 0.00000 0.00127 0.00126 3.13149 D107 -3.13870 0.00001 0.00000 0.00020 0.00020 -3.13850 D108 0.00214 -0.00000 0.00000 -0.00029 -0.00029 0.00184 D109 -3.14002 -0.00002 0.00000 -0.00093 -0.00093 -3.14095 D110 0.00173 -0.00001 0.00000 -0.00064 -0.00065 0.00108 D111 0.00590 -0.00009 0.00000 -0.00394 -0.00394 0.00196 D112 -3.13554 -0.00008 0.00000 -0.00366 -0.00366 -3.13920 D113 3.14136 0.00002 0.00000 0.00062 0.00062 -3.14121 D114 -0.00147 0.00002 0.00000 0.00098 0.00098 -0.00049 D115 -0.00039 0.00001 0.00000 0.00034 0.00034 -0.00005 D116 3.13997 0.00002 0.00000 0.00070 0.00070 3.14066 D117 -0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00007 D118 -3.14062 -0.00001 0.00000 -0.00033 -0.00033 -3.14095 D119 -3.14039 -0.00001 0.00000 -0.00038 -0.00038 -3.14077 D120 0.00222 -0.00002 0.00000 -0.00069 -0.00069 0.00153 D121 3.13997 -0.00001 0.00000 -0.00048 -0.00048 3.13949 D122 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00262 -0.00000 0.00000 -0.00018 -0.00018 -0.00280 D124 3.13971 0.00000 0.00000 0.00031 0.00031 3.14002 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.146046 0.001800 NO RMS Displacement 0.034326 0.001200 NO Predicted change in Energy=-1.396719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.954564 8.009262 6.724604 2 9 0 -1.992314 10.835741 2.750740 3 9 0 2.397066 9.308057 -0.075225 4 8 0 1.098506 8.432732 4.465133 5 7 0 1.100139 11.260609 5.082847 6 7 0 2.080995 11.077161 6.007534 7 7 0 2.659944 12.716832 4.566219 8 7 0 -0.481187 7.366497 6.504199 9 7 0 3.744182 4.111140 11.978478 10 6 0 2.990377 11.968975 5.655603 11 6 0 1.470233 12.245412 4.235230 12 6 0 -0.108211 10.452975 5.106530 13 6 0 -0.048683 9.203923 4.168809 14 6 0 -1.349159 8.340666 4.383604 15 6 0 -1.393328 7.114851 3.448918 16 6 0 -1.457594 7.889548 5.820755 17 6 0 -2.164830 7.298336 8.084716 18 6 0 -0.852641 7.028593 7.793933 19 6 0 2.971270 4.606829 11.275851 20 6 0 0.134417 6.417389 8.701177 21 6 0 -0.078157 6.378961 10.088784 22 6 0 0.845466 5.785887 10.934990 23 6 0 2.016188 5.219563 10.406794 24 6 0 2.244388 5.261051 9.023801 25 6 0 1.312354 5.854879 8.185308 26 6 0 0.076246 9.646131 2.705583 27 6 0 1.191754 9.274315 1.947969 28 6 0 1.303043 9.687069 0.630745 29 6 0 0.346180 10.469404 0.005784 30 6 0 -0.769639 10.849182 0.746108 31 6 0 -0.879067 10.435359 2.062818 32 1 0 3.913851 12.087622 6.201816 33 1 0 0.853025 12.581272 3.416685 34 1 0 0.947188 7.996007 5.321920 35 1 0 -2.210236 8.974599 4.166101 36 1 0 -2.709137 7.104787 8.994977 37 1 0 -0.964446 6.830580 10.517205 38 1 0 0.671848 5.765520 12.003605 39 1 0 3.147808 4.827047 8.613697 40 1 0 1.489894 5.880605 7.118537 41 1 0 1.963963 8.666058 2.396049 42 1 0 0.471368 10.771635 -1.025866 43 1 0 -1.552181 11.459695 0.313842 44 1 0 -0.956288 11.083610 4.842041 45 1 0 -0.232248 10.125525 6.137258 46 1 0 -0.525275 6.474391 3.609919 47 1 0 -2.295377 6.530307 3.640592 48 1 0 -1.406486 7.426421 2.403246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.970563 0.000000 3 F 8.750113 5.439353 0.000000 4 O 4.659604 4.273964 4.802843 0.000000 5 N 5.450434 3.896474 5.665703 2.894558 0.000000 6 N 5.939953 5.220808 6.342680 3.215166 1.360433 7 N 7.638228 5.336476 5.764708 4.560901 2.195559 8 N 2.565018 5.329879 7.439274 2.791070 4.436771 9 N 9.363319 12.778059 13.195242 9.062345 10.278891 10 C 7.222493 5.877896 6.346250 4.183469 2.098293 11 C 6.612169 4.022452 5.297839 3.837652 1.351023 12 C 4.085538 3.040741 5.868376 2.439045 1.453597 13 C 4.050117 2.907138 4.899424 1.413714 2.526898 14 C 2.857873 3.050458 5.903490 2.450752 3.874799 15 C 3.737318 3.832918 5.621105 2.996454 5.106311 16 C 1.752767 4.288469 7.185621 2.943876 4.295411 17 C 1.725978 6.402678 9.562139 5.003758 5.947339 18 C 2.554066 6.420828 8.813637 4.106031 5.391966 19 C 8.210110 11.666792 12.299519 8.033097 9.280475 20 C 3.997837 7.710546 9.513189 4.789064 6.122231 21 C 4.716917 8.796237 10.863398 6.101472 7.090717 22 C 6.091878 10.026763 11.663532 6.994917 8.017794 23 C 6.785965 10.306537 11.257600 6.816885 8.104184 24 C 6.314116 9.400963 9.959610 5.670454 7.268777 25 C 4.998160 8.078635 9.018727 4.531087 6.236363 26 C 5.293173 2.386662 3.637773 2.369256 3.050621 27 C 6.450469 3.636039 2.355256 2.655762 3.712307 28 C 7.620851 4.083283 1.356072 4.039521 4.726353 29 C 7.879705 3.624574 2.358267 4.959821 5.193364 30 C 6.970040 2.348119 3.616308 4.812520 4.740533 31 C 5.650299 1.368525 4.071251 3.700328 3.703899 32 H 8.005089 6.954130 7.030494 4.929549 3.138951 33 H 6.807594 3.403869 5.029059 4.286012 2.140400 34 H 4.146247 4.828637 5.740452 0.973504 3.276916 35 H 2.834049 2.348316 6.271146 3.366127 4.126118 36 H 2.456196 7.309196 10.639373 6.064739 6.861938 37 H 4.442260 8.798625 11.385834 6.591679 7.308893 38 H 6.786243 10.882114 12.705277 8.007784 8.847391 39 H 7.136813 9.843756 9.805122 5.866104 7.619093 40 H 4.943639 7.467048 8.020012 3.702308 5.765448 41 H 6.584806 4.526087 2.589775 2.254899 3.833638 42 H 8.912771 4.509610 2.598864 6.001237 6.160424 43 H 7.414177 2.553724 4.514141 5.781165 5.460572 44 H 4.121743 2.346983 6.211044 3.375114 2.078030 45 H 3.497792 3.882106 6.795328 2.726253 2.043392 46 H 4.237752 4.681001 5.490904 2.683870 5.264920 47 H 3.483241 4.406864 6.598652 3.977127 5.998783 48 H 4.627136 3.476695 4.914304 3.396915 5.307018 6 7 8 9 10 6 N 0.000000 7 N 2.258559 0.000000 8 N 4.536571 6.499888 0.000000 9 N 9.324367 11.409430 7.643221 0.000000 10 C 1.321425 1.362069 5.827064 10.113978 0.000000 11 C 2.208824 1.321818 5.723642 11.458409 2.098741 12 C 2.448273 3.616582 3.408656 10.113529 3.492991 13 C 3.380156 4.453664 3.002872 10.065446 4.369434 14 C 4.678836 5.937767 2.489840 10.075372 5.797774 15 C 5.858100 7.004253 3.198447 10.400465 6.902814 16 C 4.766275 6.467662 1.301556 8.902382 6.037669 17 C 6.051547 8.063396 2.310267 7.761187 7.368284 18 C 5.309270 7.423777 1.384042 6.866785 6.614274 19 C 8.391242 10.530348 6.504144 1.156195 9.262222 20 C 5.723491 7.947272 2.471131 5.393505 6.946376 21 C 6.587232 8.841071 3.739909 4.829517 7.766419 22 C 7.335117 9.586009 4.887765 3.506594 8.408517 23 C 7.325923 9.525533 5.106512 2.585490 8.311283 24 C 6.553755 8.696631 4.267324 3.507392 7.543043 25 C 5.710144 7.874021 2.885811 4.831413 6.826225 26 C 4.119436 4.423423 4.465080 11.405107 4.752935 27 C 4.530019 4.567466 5.215144 11.566519 4.923696 28 C 5.607800 5.148650 6.562468 12.877158 5.770909 29 C 6.276938 5.585875 7.248583 13.975669 6.415679 30 C 5.988380 5.462912 6.735570 13.854311 6.284489 31 C 4.973395 4.898646 5.413139 12.636870 5.498425 32 H 2.101937 2.154846 6.457307 9.850019 1.079458 33 H 3.237709 2.145871 6.205380 12.385727 3.155303 34 H 3.353967 5.078465 1.958142 8.199093 4.480005 35 H 5.121162 6.154921 3.322995 10.960910 6.183145 36 H 6.902893 8.940692 3.352049 7.714177 8.203427 37 H 6.902557 9.121316 4.077372 5.630440 8.104253 38 H 8.133394 10.372462 5.842610 3.489533 9.173634 39 H 6.855225 8.880810 4.905955 3.491409 7.731898 40 H 5.346768 7.390355 2.543708 5.641972 6.438935 41 H 4.343955 4.647881 4.954242 10.758225 4.752629 42 H 7.221701 6.312296 8.318905 14.972858 7.240239 43 H 6.764941 6.115971 7.498120 14.768766 7.030548 44 H 3.253229 3.977515 4.099441 11.028984 4.125763 45 H 2.504702 4.189010 2.794432 9.279261 3.743743 46 H 5.807469 7.073062 3.028969 9.687415 6.836307 47 H 6.740099 7.980294 3.491525 10.575869 7.847203 48 H 6.203332 7.014468 4.204472 11.366862 7.109503 11 12 13 14 15 11 C 0.000000 12 C 2.542338 0.000000 13 C 3.400320 1.563008 0.000000 14 C 4.818509 2.554295 1.575623 0.000000 15 C 5.927978 3.942369 2.586607 1.542145 0.000000 16 C 5.482665 2.983640 2.538018 1.510189 2.495976 17 C 7.246088 4.801147 4.841866 3.930649 4.703137 18 C 6.728694 4.416187 4.303480 3.687603 4.379376 19 C 10.496257 9.039975 8.986848 8.950459 9.305953 20 C 7.462904 5.409834 5.323594 4.953930 5.514225 21 C 8.430710 6.435942 6.559526 6.165454 6.808747 22 C 9.327518 7.527427 7.633065 7.366406 7.925883 23 C 9.367435 7.745610 7.684483 7.572692 7.976776 24 C 8.503589 6.916343 6.661483 6.627898 6.910055 25 C 7.514450 5.713087 5.403775 5.264574 5.598359 26 C 3.322542 2.539600 1.533684 2.559643 3.019863 27 C 3.759858 3.613261 2.544753 3.641463 3.687652 28 C 4.423277 4.755092 3.818179 4.788624 4.672132 29 C 4.722913 5.120971 4.368997 5.154707 5.112151 30 C 4.374981 4.428064 3.865429 4.456442 4.651817 31 C 3.676258 3.139858 2.577046 3.161450 3.634764 32 H 3.140641 4.477578 5.305705 6.711545 7.776441 33 H 1.078779 2.882568 3.575647 4.875170 5.910068 34 H 4.417230 2.682713 1.944347 2.504483 3.124514 35 H 4.924312 2.736514 2.173685 1.091161 2.154148 36 H 8.157717 5.752842 5.897142 4.964041 5.700019 37 H 8.643569 6.567365 6.839116 6.328462 7.086990 38 H 10.147614 8.375582 8.586373 8.293387 8.903275 39 H 8.775955 7.385997 7.009396 7.103655 7.247820 40 H 6.987462 5.244872 4.702399 4.646717 4.827259 41 H 4.054397 3.851453 2.735457 3.877245 3.845280 42 H 5.554177 6.167960 5.450947 6.203731 6.072301 43 H 5.012945 5.105721 4.712725 5.131522 5.360187 44 H 2.757899 1.089444 2.193219 2.808603 4.228811 45 H 3.318143 1.088581 2.181247 2.740167 4.199933 46 H 6.138221 4.271173 2.826632 2.181824 1.090700 47 H 6.869924 4.724405 3.531979 2.173660 1.091844 48 H 5.903758 4.260668 2.849625 2.181960 1.091183 16 17 18 19 20 16 C 0.000000 17 C 2.444429 0.000000 18 C 2.236212 1.370823 0.000000 19 C 7.755588 6.618691 5.710603 0.000000 20 C 3.605354 2.538233 1.473413 4.237312 0.000000 21 C 4.732948 3.035745 2.507626 3.721368 1.404322 22 C 5.990399 4.412873 3.780757 2.454670 2.427820 23 C 6.342534 5.214811 4.281333 1.429295 2.808021 24 C 5.556363 4.947081 3.772051 2.455218 2.427587 25 C 4.171762 3.766231 2.493588 3.723048 1.403593 26 C 3.891342 6.282486 5.797038 10.354961 6.809941 27 C 4.892350 7.268480 6.587724 10.581185 7.408495 28 C 6.147227 8.561183 7.938875 11.912602 8.785690 29 C 6.612348 9.034931 8.598350 12.972096 9.595494 30 C 5.914792 8.271048 8.017209 12.799877 9.151023 31 C 4.575799 6.910669 6.667265 11.561869 7.825537 32 H 6.827990 7.964479 7.130783 9.088265 7.258269 33 H 5.755935 7.668596 7.273366 11.394964 8.150810 34 H 2.458281 4.219530 3.207199 7.143719 3.817329 35 H 2.116999 4.262330 4.334878 9.822115 5.709958 36 H 3.501127 1.078103 2.212439 6.611294 2.940176 37 H 4.839550 2.752584 2.732749 4.583718 2.162449 38 H 6.875584 5.074836 4.651963 2.675730 3.408783 39 H 6.195899 5.883130 4.639225 2.677074 3.408426 40 H 3.795758 4.037384 2.694719 4.593500 2.151791 41 H 4.902921 7.160902 6.304896 9.815441 6.939624 42 H 7.674864 10.100298 9.672239 13.985227 10.662473 43 H 6.563610 8.836216 8.722143 13.696313 9.930601 44 H 3.378050 5.128724 5.016729 9.938225 6.152738 45 H 2.569288 3.939602 3.566574 8.192904 4.523096 46 H 2.785621 4.836407 4.233236 8.630187 5.134136 47 H 2.702320 4.511890 4.424932 9.472830 5.614817 48 H 3.449126 5.733288 5.433647 10.287758 6.561742 21 22 23 24 25 21 C 0.000000 22 C 1.385959 0.000000 23 C 2.414874 1.403675 0.000000 24 C 2.788930 2.425918 1.402308 0.000000 25 C 2.414831 2.789892 2.415370 1.387223 0.000000 26 C 8.075265 9.122298 9.092114 7.990597 6.777089 27 C 8.733190 9.646532 9.416603 8.202543 7.114174 28 C 10.114633 11.027514 10.772109 9.535153 8.470961 29 C 10.889384 11.900931 11.769909 10.585591 9.440971 30 C 10.380107 11.491686 11.523121 10.432246 9.198884 31 C 9.028397 10.164007 10.257142 9.218715 7.954118 32 H 7.977059 8.457529 8.273645 7.573162 7.039114 33 H 9.157111 10.134211 10.218089 9.325303 8.258034 34 H 5.137038 6.033368 5.891294 4.781906 3.593990 35 H 6.808911 8.082268 8.420760 7.565140 6.188321 36 H 2.940288 4.258915 5.279772 5.285603 4.288382 37 H 1.083057 2.131129 3.389948 3.871730 3.401993 38 H 2.146009 1.082819 2.157574 3.406847 3.872677 39 H 3.871844 3.407133 2.156347 1.082919 2.146823 40 H 3.395514 3.871637 3.395085 2.140827 1.081750 41 H 8.281259 9.080746 8.720843 7.456528 6.468604 42 H 11.963821 12.963784 12.803034 11.597669 10.475088 43 H 11.114679 12.278012 12.391133 11.344624 10.078665 44 H 7.101630 8.272619 8.613312 7.850709 6.607859 45 H 5.447481 6.558366 6.881342 6.174865 4.981840 46 H 6.494977 7.483959 7.364180 6.201076 4.969392 47 H 6.820422 7.976673 8.129523 7.155376 5.841778 48 H 7.869507 8.975149 8.980073 7.864442 6.579823 26 27 28 29 30 26 C 0.000000 27 C 1.398779 0.000000 28 C 2.410738 1.384858 0.000000 29 C 2.835411 2.432142 1.384994 0.000000 30 C 2.449979 2.787785 2.379039 1.391892 0.000000 31 C 1.395940 2.376870 2.715211 2.394531 1.384540 32 H 5.736875 5.780979 6.604226 7.330601 7.296133 33 H 3.118351 3.634258 4.042325 4.043652 3.572836 34 H 3.213514 3.616273 4.999345 5.894082 5.659166 35 H 2.795008 4.072281 5.034827 5.106657 4.157612 36 H 7.333025 8.341709 9.629441 10.072794 9.264231 37 H 8.368501 9.168033 10.537700 11.200390 10.566998 38 H 10.092923 10.662915 12.046530 12.891093 12.435946 39 H 8.219725 8.248410 9.526305 10.666840 10.654176 40 H 5.970909 6.192005 7.524329 8.541452 8.390477 41 H 2.149379 1.080305 2.143730 3.403328 3.867935 42 H 3.917472 3.406555 2.147633 1.082274 2.164718 43 H 3.414851 3.869811 3.375638 2.163181 1.082566 44 H 2.774334 4.032776 4.978947 5.046093 4.106880 45 H 3.478704 4.505827 5.733327 6.168290 5.465983 46 H 3.352549 3.681010 4.747581 5.450628 5.234494 47 H 4.025816 4.749172 5.654463 5.975461 5.418358 48 H 2.686450 3.220690 3.948903 4.251989 3.855772 31 32 33 34 35 31 C 0.000000 32 H 6.544718 0.000000 33 H 3.072140 4.167649 0.000000 34 H 4.461770 5.129973 4.966231 0.000000 35 H 2.886110 7.165158 4.790959 3.501840 0.000000 36 H 7.905484 8.746106 8.590589 5.258738 5.202224 37 H 9.191211 8.369998 9.316171 5.657168 6.818014 38 H 11.091978 9.172803 10.964602 7.049525 8.946008 39 H 9.517504 7.688950 9.612647 5.071571 8.105056 40 H 7.205418 6.726292 7.681683 2.827948 5.655142 41 H 3.365158 5.476589 4.195806 3.169152 4.544471 42 H 3.387731 8.113069 4.812142 6.944415 6.113661 43 H 2.135712 8.058537 4.082963 6.582159 4.631267 44 H 2.854868 5.155122 2.747407 3.658797 2.545036 45 H 4.137080 4.587388 3.822307 2.567235 3.020352 46 H 4.267078 7.611316 6.263470 2.722942 3.065856 47 H 4.443505 8.717691 6.824717 3.935654 2.501595 48 H 3.073722 8.028818 5.718824 3.792476 2.480026 36 37 38 39 40 36 H 0.000000 37 H 2.331590 0.000000 38 H 4.719803 2.453813 0.000000 39 H 6.295815 4.954606 4.301464 0.000000 40 H 4.759361 4.298509 4.954426 2.468637 0.000000 41 H 8.235368 8.825969 10.118687 7.402610 5.503216 42 H 11.134571 12.281529 13.959530 11.637123 9.554625 43 H 9.780893 11.219748 13.191682 11.617637 9.310442 44 H 6.012519 7.091954 9.067574 8.379354 6.183648 45 H 4.840082 5.529622 7.364853 6.755102 4.684873 46 H 5.845126 6.930392 8.508206 6.422077 4.089485 47 H 5.400987 7.010659 8.906701 7.567109 5.181360 48 H 6.726906 8.147807 9.962177 8.128225 5.745654 41 42 43 44 45 41 H 0.000000 42 H 4.286116 0.000000 43 H 4.950077 2.522497 0.000000 44 H 4.511685 6.047136 4.582697 0.000000 45 H 4.577121 7.226539 6.118366 1.766281 0.000000 46 H 3.531741 6.399226 6.063985 4.790490 4.450179 47 H 4.924662 6.886187 5.993202 4.895836 4.838951 48 H 3.591195 5.145444 4.544682 4.418759 4.754666 46 47 48 46 H 0.000000 47 H 1.771251 0.000000 48 H 1.771709 1.767533 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): 0.2265105 0.0709700 0.0650036 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 3103.3163750364 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= 0.019067 -0.009334 0.012027 Rot= 1.000000 0.000375 0.000232 -0.000322 Ang= 0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3176 1686. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2861 2405. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81607166 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.000478960 -0.000217450 -0.000244540 2 9 -0.000100717 -0.000242681 0.000032856 3 9 0.000804820 -0.000294958 -0.000465219 4 8 0.001507637 0.001198603 -0.001571994 5 7 0.001702568 0.000609596 0.000518220 6 7 -0.000186515 -0.000794312 0.000917544 7 7 0.000579039 0.000951483 -0.000433186 8 7 -0.000408983 -0.000526673 0.000521713 9 7 -0.000000709 -0.000102986 0.000114418 10 6 -0.001571223 -0.000228084 -0.001041017 11 6 -0.000199813 -0.000417361 0.000436819 12 6 -0.000252041 -0.000238557 -0.000343375 13 6 -0.000374939 0.000253841 0.000049812 14 6 0.000340085 0.000041418 -0.000288810 15 6 -0.000168927 -0.000031953 -0.000057086 16 6 -0.001344889 0.000661975 0.000095923 17 6 0.000210382 0.000016201 -0.000127882 18 6 0.000122559 -0.000150648 0.000457370 19 6 0.000121771 0.000141280 -0.000142687 20 6 0.000078503 -0.000051054 -0.000032217 21 6 -0.000066001 0.000015812 -0.000124522 22 6 0.000186247 -0.000101819 0.000059741 23 6 -0.000214415 0.000015363 0.000028175 24 6 0.000172685 -0.000119397 0.000121675 25 6 -0.000221265 0.000173513 0.000041416 26 6 -0.000107938 -0.000252361 0.000174335 27 6 0.000052519 -0.000114169 0.000027016 28 6 -0.001184059 0.000437092 0.000784640 29 6 0.000407303 -0.000147266 -0.000260437 30 6 -0.000131051 -0.000010943 0.000162780 31 6 -0.000111126 -0.000125680 -0.000016856 32 1 -0.000131472 -0.000044705 -0.000059056 33 1 0.000255573 0.000189703 0.000058716 34 1 -0.000382633 -0.000640583 0.000816185 35 1 -0.000083394 0.000086149 -0.000108133 36 1 -0.000007391 0.000040603 -0.000061188 37 1 0.000018608 -0.000033195 -0.000013766 38 1 0.000005918 0.000000654 -0.000050228 39 1 -0.000052085 0.000026305 0.000023707 40 1 0.000051362 -0.000064601 0.000042195 41 1 0.000067467 -0.000020334 0.000042715 42 1 -0.000074998 0.000029818 0.000039022 43 1 0.000028259 -0.000001718 -0.000031405 44 1 0.000131354 0.000149712 0.000002287 45 1 0.000134737 -0.000018828 -0.000124069 46 1 -0.000025456 -0.000017905 -0.000019968 47 1 -0.000043621 -0.000049198 0.000000626 48 1 -0.000012699 0.000020297 0.000047738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001702568 RMS 0.000428847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305987 RMS 0.000312751 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= -7.75D-05 DEPred=-1.40D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4837D-01 Trust test= 5.55D-01 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00230 0.00250 0.00389 0.00648 Eigenvalues --- 0.00990 0.01103 0.01181 0.01280 0.01403 Eigenvalues --- 0.01593 0.01633 0.01691 0.01701 0.01761 Eigenvalues --- 0.01948 0.02047 0.02057 0.02117 0.02123 Eigenvalues --- 0.02142 0.02145 0.02157 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02199 0.02216 0.02233 Eigenvalues --- 0.02236 0.02254 0.02269 0.02284 0.02320 Eigenvalues --- 0.02420 0.02477 0.02513 0.03965 0.04225 Eigenvalues --- 0.04630 0.05040 0.05349 0.05463 0.05567 Eigenvalues --- 0.05854 0.06367 0.07152 0.09680 0.12869 Eigenvalues --- 0.15408 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16489 Eigenvalues --- 0.17296 0.17763 0.18266 0.21985 0.22075 Eigenvalues --- 0.22367 0.22849 0.23375 0.23550 0.23683 Eigenvalues --- 0.23847 0.24482 0.24645 0.24759 0.24997 Eigenvalues --- 0.24998 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25390 0.26572 0.28293 0.28443 Eigenvalues --- 0.29498 0.30522 0.32062 0.33043 0.34571 Eigenvalues --- 0.34672 0.34705 0.34754 0.34777 0.34938 Eigenvalues --- 0.35359 0.35588 0.35645 0.35648 0.35675 Eigenvalues --- 0.35727 0.35775 0.35950 0.36098 0.36159 Eigenvalues --- 0.36258 0.37310 0.40955 0.41454 0.42162 Eigenvalues --- 0.42726 0.42909 0.43242 0.45168 0.45171 Eigenvalues --- 0.46231 0.46381 0.46433 0.46722 0.46948 Eigenvalues --- 0.47903 0.47941 0.48239 0.48770 0.50618 Eigenvalues --- 0.51103 0.51764 0.53125 0.53543 0.58331 Eigenvalues --- 0.61609 0.64245 1.30429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.75522912D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81050 0.18950 Iteration 1 RMS(Cart)= 0.03750343 RMS(Int)= 0.00033147 Iteration 2 RMS(Cart)= 0.00056882 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31225 -0.00053 0.00018 -0.00180 -0.00162 3.31063 R2 3.26163 0.00008 0.00030 -0.00099 -0.00069 3.26093 R3 2.58614 0.00003 0.00015 -0.00051 -0.00036 2.58578 R4 2.56260 0.00097 -0.00093 0.00462 0.00369 2.56629 R5 2.67153 0.00045 -0.00066 0.00311 0.00245 2.67398 R6 1.83966 0.00107 -0.00031 0.00252 0.00220 1.84186 R7 2.57084 -0.00063 -0.00039 0.00061 0.00022 2.57107 R8 2.55306 0.00005 0.00073 -0.00259 -0.00186 2.55121 R9 2.74690 0.00052 -0.00073 0.00359 0.00286 2.74976 R10 2.49713 -0.00003 -0.00003 0.00005 0.00003 2.49716 R11 2.57394 -0.00002 -0.00008 0.00026 0.00018 2.57412 R12 2.49787 -0.00037 -0.00086 0.00275 0.00189 2.49977 R13 2.45958 0.00067 -0.00010 0.00110 0.00099 2.46058 R14 2.61546 0.00018 -0.00011 0.00067 0.00056 2.61602 R15 2.18489 0.00011 -0.00014 0.00056 0.00042 2.18531 R16 2.03988 -0.00015 -0.00010 0.00008 -0.00002 2.03986 R17 2.03860 -0.00013 0.00007 -0.00050 -0.00043 2.03816 R18 2.95366 0.00006 0.00000 0.00015 0.00015 2.95381 R19 2.05875 -0.00002 0.00025 -0.00096 -0.00070 2.05805 R20 2.05712 -0.00013 0.00012 -0.00069 -0.00057 2.05655 R21 2.97750 0.00088 0.00033 0.00112 0.00145 2.97895 R22 2.89824 -0.00071 -0.00033 -0.00044 -0.00077 2.89747 R23 2.91423 0.00008 0.00001 0.00016 0.00017 2.91440 R24 2.85384 0.00082 0.00007 0.00153 0.00160 2.85544 R25 2.06200 0.00014 0.00020 -0.00046 -0.00026 2.06174 R26 2.06112 -0.00001 -0.00006 0.00018 0.00012 2.06124 R27 2.06329 0.00006 0.00011 -0.00029 -0.00018 2.06311 R28 2.06204 -0.00004 -0.00000 -0.00007 -0.00007 2.06197 R29 2.59048 -0.00021 -0.00003 -0.00023 -0.00026 2.59022 R30 2.03732 -0.00005 -0.00005 0.00008 0.00003 2.03735 R31 2.78435 0.00014 0.00004 0.00011 0.00015 2.78449 R32 2.70098 0.00005 0.00028 -0.00094 -0.00066 2.70031 R33 2.65378 -0.00004 -0.00026 0.00089 0.00063 2.65442 R34 2.65241 -0.00008 -0.00030 0.00099 0.00068 2.65309 R35 2.61908 0.00013 0.00006 -0.00003 0.00003 2.61911 R36 2.04668 -0.00003 0.00009 -0.00039 -0.00030 2.04638 R37 2.65256 -0.00015 -0.00024 0.00065 0.00041 2.65297 R38 2.04623 -0.00005 0.00002 -0.00018 -0.00016 2.04607 R39 2.64998 -0.00010 -0.00020 0.00059 0.00039 2.65037 R40 2.62147 0.00017 0.00008 -0.00005 0.00003 2.62150 R41 2.04642 -0.00006 0.00001 -0.00014 -0.00014 2.04628 R42 2.04421 -0.00003 0.00002 -0.00015 -0.00013 2.04408 R43 2.64331 -0.00020 -0.00010 0.00004 -0.00006 2.64325 R44 2.63794 -0.00014 -0.00006 -0.00000 -0.00006 2.63789 R45 2.61700 -0.00021 0.00008 -0.00058 -0.00051 2.61650 R46 2.04148 0.00008 0.00006 -0.00007 -0.00001 2.04147 R47 2.61726 -0.00012 0.00010 -0.00053 -0.00043 2.61683 R48 2.63030 0.00020 0.00009 -0.00002 0.00007 2.63037 R49 2.04520 -0.00004 -0.00001 -0.00003 -0.00004 2.04516 R50 2.61640 -0.00002 -0.00002 0.00004 0.00003 2.61643 R51 2.04575 -0.00001 0.00003 -0.00013 -0.00010 2.04566 A1 1.55824 0.00033 -0.00009 0.00111 0.00102 1.55926 A2 1.87870 -0.00022 0.00085 -0.00401 -0.00317 1.87554 A3 1.90416 0.00061 0.00036 0.00029 0.00065 1.90481 A4 2.10988 -0.00035 -0.00094 0.00252 0.00157 2.11145 A5 2.26913 -0.00026 0.00058 -0.00279 -0.00221 2.26692 A6 1.79686 -0.00114 -0.00107 0.00062 -0.00045 1.79641 A7 1.79549 -0.00102 -0.00074 -0.00021 -0.00095 1.79454 A8 1.96719 0.00046 0.00037 0.00013 0.00050 1.96769 A9 2.00051 0.00131 0.00126 -0.00072 0.00054 2.00105 A10 2.12722 -0.00069 -0.00065 0.00029 -0.00036 2.12686 A11 2.15543 -0.00062 -0.00061 0.00043 -0.00018 2.15525 A12 1.92776 0.00025 0.00020 0.00001 0.00021 1.92796 A13 2.14868 0.00017 0.00016 0.00031 0.00047 2.14915 A14 2.20672 -0.00042 -0.00035 -0.00035 -0.00070 2.20602 A15 1.98512 0.00068 0.00027 0.00115 0.00142 1.98654 A16 1.89815 -0.00026 0.00061 -0.00191 -0.00130 1.89684 A17 1.85175 -0.00032 -0.00088 0.00061 -0.00027 1.85149 A18 1.92472 0.00004 -0.00014 0.00235 0.00220 1.92693 A19 1.90924 -0.00031 -0.00027 -0.00121 -0.00148 1.90776 A20 1.89156 0.00014 0.00040 -0.00119 -0.00078 1.89078 A21 1.91887 -0.00049 0.00025 -0.00176 -0.00151 1.91736 A22 1.92018 0.00114 0.00095 0.00331 0.00426 1.92444 A23 1.86624 -0.00045 -0.00097 0.00018 -0.00078 1.86546 A24 1.90140 -0.00018 0.00038 -0.00109 -0.00071 1.90069 A25 1.92311 0.00084 -0.00003 0.00194 0.00191 1.92502 A26 1.93399 -0.00087 -0.00061 -0.00254 -0.00315 1.93084 A27 1.95683 -0.00018 -0.00010 0.00178 0.00167 1.95850 A28 1.93120 0.00122 0.00101 0.00405 0.00506 1.93627 A29 1.88163 -0.00043 -0.00050 -0.00222 -0.00271 1.87892 A30 1.91483 -0.00051 -0.00009 0.00081 0.00070 1.91553 A31 1.89482 0.00020 -0.00007 -0.00226 -0.00233 1.89249 A32 1.88239 -0.00032 -0.00029 -0.00253 -0.00282 1.87957 A33 1.93317 0.00006 -0.00036 0.00160 0.00124 1.93440 A34 1.92071 0.00002 0.00047 -0.00164 -0.00116 1.91955 A35 1.93285 -0.00006 -0.00011 0.00010 -0.00001 1.93284 A36 1.89361 -0.00003 0.00011 -0.00047 -0.00037 1.89325 A37 1.89517 0.00001 -0.00022 0.00086 0.00064 1.89581 A38 1.88718 0.00001 0.00011 -0.00047 -0.00036 1.88682 A39 1.97945 -0.00052 -0.00016 -0.00073 -0.00090 1.97855 A40 2.13135 -0.00022 -0.00044 0.00087 0.00042 2.13177 A41 2.17230 0.00074 0.00058 -0.00025 0.00032 2.17262 A42 1.93037 0.00014 0.00012 -0.00021 -0.00009 1.93028 A43 2.10398 -0.00012 0.00016 -0.00092 -0.00075 2.10323 A44 2.24856 -0.00002 -0.00029 0.00113 0.00084 2.24940 A45 1.98945 -0.00041 -0.00024 -0.00028 -0.00053 1.98893 A46 2.08894 0.00032 0.00007 0.00064 0.00071 2.08965 A47 2.20467 0.00009 0.00017 -0.00035 -0.00018 2.20449 A48 2.11573 -0.00007 0.00020 -0.00093 -0.00073 2.11500 A49 2.09688 0.00018 0.00005 0.00032 0.00037 2.09725 A50 2.07057 -0.00012 -0.00025 0.00061 0.00036 2.07093 A51 2.11078 0.00006 0.00013 -0.00028 -0.00015 2.11063 A52 2.09823 -0.00003 -0.00027 0.00090 0.00063 2.09886 A53 2.07403 -0.00003 0.00014 -0.00060 -0.00046 2.07357 A54 2.09291 0.00002 0.00030 -0.00104 -0.00075 2.09216 A55 2.09872 -0.00001 0.00027 -0.00100 -0.00073 2.09799 A56 2.09151 -0.00001 -0.00056 0.00204 0.00148 2.09299 A57 2.09611 0.00005 0.00022 -0.00067 -0.00044 2.09567 A58 2.09856 -0.00002 0.00036 -0.00137 -0.00101 2.09754 A59 2.08852 -0.00003 -0.00058 0.00204 0.00146 2.08997 A60 2.09375 0.00001 0.00042 -0.00151 -0.00109 2.09266 A61 2.09138 -0.00000 -0.00054 0.00198 0.00144 2.09282 A62 2.09805 -0.00000 0.00013 -0.00047 -0.00034 2.09770 A63 2.10977 0.00006 -0.00000 0.00019 0.00019 2.10996 A64 2.08363 0.00005 -0.00033 0.00146 0.00113 2.08476 A65 2.08976 -0.00011 0.00033 -0.00165 -0.00132 2.08844 A66 2.10025 -0.00018 -0.00032 0.00073 0.00040 2.10065 A67 2.14906 -0.00003 0.00001 -0.00007 -0.00008 2.14898 A68 2.03382 0.00022 0.00032 -0.00058 -0.00027 2.03354 A69 2.09443 -0.00015 0.00000 -0.00055 -0.00055 2.09389 A70 2.08870 0.00007 -0.00025 0.00117 0.00092 2.08962 A71 2.10005 0.00008 0.00024 -0.00061 -0.00037 2.09968 A72 2.06770 -0.00016 0.00029 -0.00149 -0.00120 2.06650 A73 2.07183 -0.00003 0.00002 -0.00016 -0.00014 2.07170 A74 2.14366 0.00019 -0.00031 0.00164 0.00134 2.14499 A75 2.05778 -0.00011 0.00025 -0.00119 -0.00094 2.05685 A76 2.10361 0.00014 -0.00046 0.00217 0.00171 2.10532 A77 2.12179 -0.00003 0.00021 -0.00098 -0.00077 2.12102 A78 2.08017 -0.00004 -0.00002 0.00005 0.00002 2.08019 A79 2.11879 -0.00002 0.00030 -0.00125 -0.00095 2.11784 A80 2.08422 0.00006 -0.00028 0.00121 0.00093 2.08515 A81 2.08363 -0.00009 0.00014 -0.00077 -0.00064 2.08299 A82 2.04305 0.00019 0.00010 0.00014 0.00024 2.04329 A83 2.15651 -0.00010 -0.00024 0.00064 0.00040 2.15690 A84 3.14201 -0.00015 -0.00042 -0.00440 -0.00482 3.13719 A85 3.14150 0.00014 0.00058 0.00349 0.00407 3.14556 D1 -0.00299 0.00009 0.00025 0.00405 0.00430 0.00131 D2 3.12460 -0.00010 -0.00070 -0.00388 -0.00458 3.12001 D3 0.00853 -0.00006 -0.00012 -0.00281 -0.00293 0.00560 D4 -3.11028 -0.00003 0.00028 -0.00293 -0.00266 -3.11293 D5 1.25431 0.00007 -0.00583 0.02966 0.02383 1.27814 D6 -0.83976 -0.00013 -0.00707 0.03004 0.02297 -0.81679 D7 -2.94123 0.00054 -0.00629 0.03112 0.02483 -2.91640 D8 -0.00175 -0.00004 0.00002 -0.00166 -0.00165 -0.00340 D9 3.13482 0.00003 -0.00015 0.00197 0.00183 3.13665 D10 0.00137 0.00000 -0.00019 0.00120 0.00101 0.00237 D11 -3.13267 0.00007 -0.00049 0.00410 0.00361 -3.12906 D12 -3.13459 -0.00008 0.00000 -0.00290 -0.00290 -3.13749 D13 0.01455 -0.00001 -0.00030 -0.00000 -0.00029 0.01426 D14 -1.65479 0.00020 -0.00022 0.00624 0.00602 -1.64877 D15 2.47621 -0.00013 -0.00068 0.00383 0.00315 2.47936 D16 0.44473 0.00001 -0.00099 0.00583 0.00484 0.44957 D17 1.48060 0.00029 -0.00042 0.01074 0.01032 1.49092 D18 -0.67159 -0.00004 -0.00089 0.00834 0.00745 -0.66414 D19 -2.70307 0.00010 -0.00120 0.01034 0.00913 -2.69393 D20 0.00162 0.00007 0.00017 0.00165 0.00181 0.00343 D21 3.13678 0.00001 0.00002 0.00034 0.00036 3.13715 D22 -0.00084 -0.00007 -0.00028 -0.00096 -0.00124 -0.00208 D23 -3.13588 -0.00001 -0.00013 0.00036 0.00024 -3.13565 D24 -0.00035 0.00004 0.00027 -0.00018 0.00009 -0.00026 D25 3.13338 -0.00003 0.00058 -0.00320 -0.00261 3.13077 D26 -0.00343 -0.00009 -0.00032 -0.00413 -0.00444 -0.00788 D27 -3.13064 0.00011 0.00068 0.00400 0.00468 -3.12596 D28 0.01036 0.00004 0.00022 0.00192 0.00214 0.01250 D29 3.13626 0.00004 -0.00000 0.00230 0.00230 3.13856 D30 0.94308 -0.00065 -0.00872 0.00237 -0.00635 0.93673 D31 3.04851 0.00035 -0.00715 0.00467 -0.00248 3.04603 D32 -1.10956 -0.00031 -0.00767 0.00204 -0.00563 -1.11519 D33 3.08070 -0.00047 -0.00783 0.00247 -0.00535 3.07534 D34 -1.09705 0.00053 -0.00626 0.00477 -0.00149 -1.09854 D35 1.02806 -0.00013 -0.00678 0.00215 -0.00464 1.02343 D36 -1.12373 -0.00047 -0.00759 0.00170 -0.00589 -1.12962 D37 0.98171 0.00053 -0.00602 0.00400 -0.00202 0.97968 D38 3.10682 -0.00013 -0.00654 0.00137 -0.00517 3.10165 D39 -1.07746 0.00014 0.00233 0.01507 0.01740 -1.06006 D40 1.06644 0.00023 0.00288 0.02033 0.02322 1.08966 D41 3.12108 0.00027 0.00280 0.01824 0.02103 -3.14107 D42 3.10110 0.00015 0.00119 0.01589 0.01707 3.11817 D43 -1.03819 0.00024 0.00174 0.02115 0.02289 -1.01530 D44 1.01645 0.00028 0.00165 0.01905 0.02071 1.03716 D45 0.98261 -0.00024 0.00136 0.01580 0.01715 0.99976 D46 3.12650 -0.00014 0.00190 0.02106 0.02297 -3.13371 D47 -1.10205 -0.00010 0.00182 0.01897 0.02078 -1.08126 D48 -0.00694 0.00015 -0.00268 -0.03425 -0.03693 -0.04387 D49 -3.13615 0.00002 -0.00238 -0.04146 -0.04384 3.10320 D50 2.07797 -0.00024 -0.00296 -0.03518 -0.03814 2.03983 D51 -1.05124 -0.00037 -0.00266 -0.04239 -0.04505 -1.09629 D52 -2.09956 -0.00047 -0.00289 -0.03693 -0.03982 -2.13938 D53 1.05441 -0.00060 -0.00259 -0.04413 -0.04673 1.00768 D54 1.02655 0.00052 -0.00071 0.00753 0.00682 1.03337 D55 3.12038 0.00053 -0.00050 0.00690 0.00640 3.12678 D56 -1.07719 0.00052 -0.00012 0.00532 0.00520 -1.07199 D57 -1.12658 -0.00055 -0.00188 0.00049 -0.00138 -1.12796 D58 0.96725 -0.00054 -0.00167 -0.00013 -0.00180 0.96544 D59 3.05287 -0.00055 -0.00129 -0.00171 -0.00300 3.04986 D60 3.10346 0.00001 -0.00143 0.00439 0.00296 3.10642 D61 -1.08590 0.00002 -0.00122 0.00376 0.00254 -1.08336 D62 0.99972 0.00001 -0.00084 0.00218 0.00134 1.00106 D63 2.33831 -0.00006 -0.00331 0.00704 0.00373 2.34204 D64 -0.81887 -0.00028 -0.00439 -0.00178 -0.00618 -0.82504 D65 -1.77675 0.00020 -0.00280 0.01267 0.00987 -1.76688 D66 1.34926 -0.00003 -0.00388 0.00385 -0.00003 1.34922 D67 0.28414 -0.00003 -0.00311 0.00895 0.00585 0.28998 D68 -2.87304 -0.00026 -0.00418 0.00013 -0.00406 -2.87710 D69 -0.01238 0.00003 -0.00002 0.00119 0.00116 -0.01122 D70 -3.13705 0.00003 0.00022 0.00077 0.00099 -3.13607 D71 3.10402 -0.00000 -0.00045 0.00129 0.00084 3.10485 D72 -0.02065 0.00000 -0.00021 0.00087 0.00066 -0.01999 D73 2.84904 0.00004 -0.00083 0.00503 0.00420 2.85324 D74 -0.29607 0.00003 -0.00091 0.00525 0.00434 -0.29173 D75 -0.31034 0.00002 -0.00109 0.00546 0.00437 -0.30597 D76 2.82773 0.00002 -0.00117 0.00568 0.00451 2.83224 D77 3.12566 0.00001 -0.00016 0.00098 0.00082 3.12648 D78 -0.03430 0.00001 -0.00066 0.00276 0.00210 -0.03221 D79 -0.01246 0.00001 -0.00008 0.00076 0.00068 -0.01178 D80 3.11076 0.00001 -0.00058 0.00254 0.00196 3.11272 D81 -3.12781 -0.00001 0.00023 -0.00114 -0.00091 -3.12872 D82 0.00679 -0.00002 0.00030 -0.00160 -0.00131 0.00549 D83 0.01035 -0.00001 0.00016 -0.00093 -0.00077 0.00958 D84 -3.13823 -0.00002 0.00022 -0.00139 -0.00117 -3.13940 D85 0.00608 -0.00001 -0.00008 0.00010 0.00002 0.00611 D86 3.13797 -0.00001 -0.00023 0.00058 0.00035 3.13833 D87 -3.11738 -0.00000 0.00042 -0.00167 -0.00125 -3.11863 D88 0.01451 -0.00001 0.00027 -0.00119 -0.00092 0.01359 D89 -3.14149 -0.00001 0.00008 -0.00072 -0.00064 3.14106 D90 0.00260 -0.00001 0.00017 -0.00082 -0.00065 0.00195 D91 0.00977 -0.00001 0.00022 -0.00118 -0.00096 0.00881 D92 -3.12933 -0.00000 0.00031 -0.00128 -0.00097 -3.13030 D93 3.13941 0.00002 -0.00000 0.00056 0.00056 3.13997 D94 -0.00004 0.00001 -0.00020 0.00110 0.00090 0.00086 D95 -0.00468 0.00001 -0.00009 0.00066 0.00057 -0.00411 D96 3.13906 0.00000 -0.00029 0.00120 0.00091 3.13997 D97 -0.00190 -0.00000 -0.00008 0.00023 0.00015 -0.00175 D98 -3.13648 0.00001 -0.00014 0.00068 0.00054 -3.13594 D99 3.13754 0.00000 0.00012 -0.00032 -0.00019 3.13735 D100 0.00296 0.00001 0.00006 0.00013 0.00020 0.00316 D101 -3.13190 -0.00003 0.00017 -0.00258 -0.00241 -3.13431 D102 0.00839 -0.00008 -0.00040 -0.00220 -0.00260 0.00579 D103 -0.00189 0.00009 -0.00011 0.00417 0.00406 0.00216 D104 3.13839 0.00004 -0.00068 0.00455 0.00387 -3.14092 D105 -0.00885 -0.00009 -0.00033 -0.00007 -0.00040 -0.00925 D106 3.13149 0.00005 -0.00024 0.00367 0.00343 3.13492 D107 -3.13850 -0.00020 -0.00004 -0.00703 -0.00707 3.13762 D108 0.00184 -0.00007 0.00006 -0.00329 -0.00323 -0.00139 D109 -3.14095 -0.00004 0.00018 -0.00208 -0.00191 3.14033 D110 0.00108 -0.00005 0.00012 -0.00243 -0.00231 -0.00123 D111 0.00196 0.00001 0.00075 -0.00247 -0.00172 0.00024 D112 -3.13920 -0.00000 0.00069 -0.00281 -0.00212 -3.14132 D113 -3.14121 -0.00003 -0.00012 -0.00086 -0.00098 3.14100 D114 -0.00049 0.00001 -0.00019 0.00085 0.00066 0.00017 D115 -0.00005 -0.00002 -0.00006 -0.00052 -0.00058 -0.00063 D116 3.14066 0.00002 -0.00013 0.00120 0.00107 -3.14145 D117 -0.00007 0.00004 0.00000 0.00149 0.00149 0.00142 D118 -3.14095 0.00006 0.00006 0.00212 0.00218 -3.13877 D119 -3.14077 0.00000 0.00007 -0.00024 -0.00017 -3.14095 D120 0.00153 0.00002 0.00013 0.00038 0.00051 0.00204 D121 3.13949 0.00014 0.00009 0.00412 0.00421 -3.13948 D122 -0.00087 0.00000 -0.00000 0.00046 0.00046 -0.00042 D123 -0.00280 0.00011 0.00003 0.00351 0.00354 0.00075 D124 3.14002 -0.00002 -0.00006 -0.00015 -0.00021 3.13981 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.206893 0.001800 NO RMS Displacement 0.037468 0.001200 NO Predicted change in Energy=-8.932234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947558 8.011168 6.711892 2 9 0 -2.043665 10.752430 2.750504 3 9 0 2.396384 9.417540 -0.095029 4 8 0 1.123066 8.425260 4.428604 5 7 0 1.134637 11.242969 5.083441 6 7 0 2.127564 11.043305 5.991917 7 7 0 2.686797 12.709729 4.572918 8 7 0 -0.474685 7.365798 6.506552 9 7 0 3.710505 4.118507 12.017963 10 6 0 3.032152 11.941300 5.643309 11 6 0 1.491940 12.243026 4.249875 12 6 0 -0.076562 10.436917 5.108447 13 6 0 -0.030355 9.198315 4.156094 14 6 0 -1.330816 8.335256 4.377322 15 6 0 -1.379742 7.105701 3.447651 16 6 0 -1.446095 7.891670 5.817174 17 6 0 -2.166441 7.303592 8.078246 18 6 0 -0.853275 7.030958 7.795329 19 6 0 2.946797 4.614753 11.305369 20 6 0 0.127582 6.420076 8.709614 21 6 0 -0.096278 6.381085 10.095770 22 6 0 0.821533 5.789366 10.949240 23 6 0 1.997294 5.225325 10.429282 24 6 0 2.237036 5.266348 9.048018 25 6 0 1.310391 5.858830 8.202605 26 6 0 0.073712 9.653866 2.695759 27 6 0 1.199300 9.327875 1.932036 28 6 0 1.288819 9.750766 0.616651 29 6 0 0.300104 10.496884 -0.002485 30 6 0 -0.827722 10.827856 0.743128 31 6 0 -0.915376 10.405101 2.058646 32 1 0 3.962897 12.050179 6.179098 33 1 0 0.862592 12.595426 3.447999 34 1 0 0.972481 7.963092 5.273415 35 1 0 -2.190490 8.969520 4.155953 36 1 0 -2.716687 7.113910 8.985766 37 1 0 -0.987023 6.829883 10.517455 38 1 0 0.638565 5.768575 12.016200 39 1 0 3.143761 4.833441 8.644289 40 1 0 1.496776 5.883627 7.137391 41 1 0 1.996324 8.747362 2.373406 42 1 0 0.408263 10.807999 -1.033397 43 1 0 -1.635933 11.406800 0.314810 44 1 0 -0.924726 11.074026 4.861894 45 1 0 -0.191167 10.096764 6.135830 46 1 0 -0.515732 6.460519 3.611944 47 1 0 -2.285221 6.527330 3.641338 48 1 0 -1.391082 7.412985 2.400728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901441 0.000000 3 F 8.767540 5.439947 0.000000 4 O 4.685601 4.273164 4.803041 0.000000 5 N 5.455337 3.973013 5.633893 2.892825 0.000000 6 N 5.955592 5.290606 6.306052 3.210472 1.360550 7 N 7.641834 5.434103 5.719491 4.563196 2.195727 8 N 2.563935 5.295174 7.485556 2.827213 4.432563 9 N 9.361464 12.767349 13.286506 9.101722 10.270378 10 C 7.234966 5.962018 6.300960 4.181227 2.098018 11 C 6.609031 4.119526 5.261139 3.839708 1.350041 12 C 4.086307 3.086897 5.850705 2.438865 1.455112 13 C 4.056044 2.905920 4.899915 1.415011 2.529386 14 C 2.858164 2.999570 5.921595 2.456068 3.877095 15 C 3.732719 3.771662 5.670476 2.994587 5.110274 16 C 1.751910 4.236213 7.214365 2.968743 4.292988 17 C 1.725610 6.347786 9.596383 5.039731 5.948501 18 C 2.553560 6.380959 8.860801 4.145460 5.389542 19 C 8.208477 11.651674 12.383004 8.070679 9.269820 20 C 3.997368 7.680794 9.573609 4.831025 6.117482 21 C 4.715676 8.766636 10.921804 6.146725 7.090593 22 C 6.090777 10.003031 11.731141 7.039713 8.015449 23 C 6.784650 10.287948 11.335566 6.856530 8.095322 24 C 6.314391 9.385104 10.042564 5.706018 7.256250 25 C 4.998491 8.057445 9.093653 4.567794 6.224872 26 C 5.287329 2.386028 3.638564 2.369255 3.058077 27 C 6.463526 3.635391 2.355852 2.655819 3.688241 28 C 7.623979 4.081925 1.358023 4.039236 4.711970 29 C 7.861866 3.624570 2.359648 4.960185 5.207661 30 C 6.932068 2.348141 3.617507 4.812564 4.781369 31 C 5.613677 1.368335 4.072020 3.700232 3.748862 32 H 8.021961 7.036917 6.982079 4.926349 3.138647 33 H 6.796003 3.511334 5.000452 4.291820 2.139584 34 H 4.175910 4.821060 5.741350 0.974670 3.289374 35 H 2.832739 2.274997 6.269847 3.369008 4.133434 36 H 2.455377 7.250536 10.672911 6.101727 6.863670 37 H 4.440883 8.765181 11.435394 6.638661 7.314731 38 H 6.784186 10.857545 12.770542 8.053840 8.847499 39 H 7.136965 9.832625 9.896879 5.895454 7.602518 40 H 4.945663 7.448808 8.099737 3.733241 5.750862 41 H 6.618641 4.525926 2.588891 2.256140 3.783497 42 H 8.892316 4.509207 2.601256 6.001819 6.175154 43 H 7.360253 2.554809 4.514942 5.781432 5.517494 44 H 4.110405 2.411103 6.192318 3.375968 2.078125 45 H 3.504176 3.914343 6.780882 2.726859 2.044276 46 H 4.234143 4.636502 5.564713 2.685665 5.268857 47 H 3.474013 4.324743 6.650652 3.979742 6.001029 48 H 4.622399 3.420541 4.959026 3.384955 5.314601 6 7 8 9 10 6 N 0.000000 7 N 2.259041 0.000000 8 N 4.534381 6.503192 0.000000 9 N 9.315137 11.414279 7.644369 0.000000 10 C 1.321439 1.362164 5.829092 10.113974 0.000000 11 C 2.208632 1.322819 5.722548 11.457445 2.098798 12 C 2.450795 3.617819 3.397789 10.099782 3.494760 13 C 3.380954 4.459449 3.013336 10.080053 4.372039 14 C 4.679833 5.942684 2.491270 10.078456 5.800153 15 C 5.854845 7.014848 3.200571 10.405970 6.904255 16 C 4.768058 6.468590 1.302083 8.903767 6.040234 17 C 6.064380 8.066446 2.310007 7.759165 7.379879 18 C 5.313814 7.427279 1.384339 6.865938 6.621117 19 C 8.380346 10.531958 6.504110 1.156417 9.259832 20 C 5.723640 7.951199 2.471963 5.392563 6.951450 21 C 6.597225 8.848679 3.741035 4.827596 7.779940 22 C 7.340616 9.593128 4.889049 3.504297 8.419384 23 C 7.318202 9.528311 5.106870 2.585352 8.311485 24 C 6.536435 8.696708 4.268510 3.508450 7.535200 25 C 5.695059 7.874258 2.886875 4.831794 6.819890 26 C 4.124743 4.437368 4.478631 11.435469 4.761593 27 C 4.504110 4.541348 5.251492 11.626246 4.895190 28 C 5.591747 5.134380 6.594615 12.945147 5.753690 29 C 6.290551 5.614917 7.264403 14.028745 6.436258 30 C 6.027430 5.528162 6.732572 13.882823 6.336415 31 C 5.013722 4.960698 5.405130 12.653381 5.549117 32 H 2.101733 2.154821 6.460866 9.852283 1.079449 33 H 3.237399 2.146213 6.204197 12.386003 3.155037 34 H 3.367221 5.095109 1.992906 8.232044 4.495020 35 H 5.130004 6.160434 3.322834 10.961992 6.190291 36 H 6.918818 8.943380 3.352092 7.712033 8.217351 37 H 6.923444 9.132747 4.078853 5.627597 8.126355 38 H 8.144439 10.381586 5.843516 3.487054 9.189425 39 H 6.828628 8.878108 4.906721 3.494854 7.716216 40 H 5.322809 7.388392 2.545869 5.642360 6.425345 41 H 4.287447 4.584207 5.009740 10.834307 4.686837 42 H 7.236463 6.343426 8.335416 15.033033 7.262752 43 H 6.820966 6.206053 7.484374 14.787407 7.104197 44 H 3.254899 3.975189 4.081469 11.003360 4.125489 45 H 2.508617 4.189624 2.770558 9.249978 3.746288 46 H 5.801139 7.087473 3.033145 9.695734 6.837608 47 H 6.737353 7.988170 3.491492 10.579178 7.848148 48 H 6.201349 7.028726 4.207113 11.374137 7.112311 11 12 13 14 15 11 C 0.000000 12 C 2.541530 0.000000 13 C 3.405356 1.563089 0.000000 14 C 4.822330 2.554345 1.576392 0.000000 15 C 5.939885 3.943795 2.588777 1.542234 0.000000 16 C 5.479304 2.975936 2.543782 1.511036 2.497357 17 C 7.241421 4.796355 4.851403 3.931849 4.701114 18 C 6.725766 4.407173 4.314935 3.689445 4.380075 19 C 10.492243 9.024419 8.999145 8.951980 9.309539 20 C 7.460395 5.398619 5.336487 4.956167 5.516372 21 C 8.429666 6.428340 6.574259 6.167942 6.809540 22 C 9.326343 7.518056 7.648103 7.369143 7.927938 23 C 9.364218 7.731291 7.697331 7.574576 7.980186 24 C 8.500082 6.899837 6.673256 6.630472 6.915810 25 C 7.510992 5.697046 5.415165 5.267015 5.603668 26 C 3.336225 2.541026 1.533276 2.557164 3.028368 27 C 3.735790 3.598247 2.544655 3.655982 3.726473 28 C 4.410549 4.744608 3.817471 4.796750 4.704481 29 C 4.748900 5.125143 4.369126 5.149296 5.121077 30 C 4.436306 4.446693 3.865169 4.435485 4.633962 31 C 3.738265 3.163211 2.576603 3.135779 3.609849 32 H 3.140815 4.479525 5.307706 6.713453 7.775118 33 H 1.078550 2.880670 3.583172 4.880956 5.930020 34 H 4.431175 2.692121 1.944186 2.499333 3.098626 35 H 4.927977 2.743937 2.172218 1.091025 2.152400 36 H 8.151628 5.748586 5.906509 4.964884 5.697210 37 H 8.644648 6.564831 6.855042 6.331317 7.086074 38 H 10.147047 8.367908 8.601851 8.295707 8.904016 39 H 8.771622 7.366927 7.019333 7.105741 7.254674 40 H 6.984249 5.227280 4.712475 4.650133 4.835494 41 H 3.999401 3.825166 2.736560 3.905813 3.904724 42 H 5.580916 6.172114 5.451081 6.197962 6.081427 43 H 5.095842 5.133348 4.712828 5.102106 5.327267 44 H 2.753435 1.089072 2.194618 2.810797 4.237301 45 H 3.316039 1.088281 2.180006 2.737529 4.193504 46 H 6.154274 4.271314 2.833233 2.182843 1.090764 47 H 6.877969 4.723923 3.533207 2.172822 1.091752 48 H 5.921187 4.266599 2.849612 2.182004 1.091146 16 17 18 19 20 16 C 0.000000 17 C 2.444827 0.000000 18 C 2.237265 1.370685 0.000000 19 C 7.756028 6.617355 5.709552 0.000000 20 C 3.606696 2.538064 1.473491 4.236167 0.000000 21 C 4.733947 3.034304 2.507471 3.720667 1.404658 22 C 5.991654 4.411743 3.780700 2.454239 2.428022 23 C 6.343332 5.213756 4.280627 1.428945 2.807225 24 C 5.558428 4.947872 3.772679 2.454378 2.428045 25 C 4.173839 3.767117 2.494236 3.721921 1.403956 26 C 3.893377 6.285956 5.809007 10.381361 6.828378 27 C 4.914784 7.293959 6.623224 10.636101 7.452478 28 C 6.162908 8.579213 7.969902 11.973981 8.828251 29 C 6.610959 9.032118 8.610971 13.018141 9.620332 30 C 5.894872 8.247215 8.009408 12.822269 9.154563 31 C 4.552530 6.886226 6.655691 11.573522 7.823271 32 H 6.832377 7.981581 7.141449 9.088271 7.267132 33 H 5.750508 7.656222 7.266827 11.391809 8.146151 34 H 2.479976 4.260851 3.249970 7.175916 3.860339 35 H 2.115547 4.261487 4.334884 9.821908 5.710425 36 H 3.501326 1.078119 2.212764 6.610703 2.940668 37 H 4.840535 2.750486 2.732818 4.582854 2.163002 38 H 6.876137 5.072654 4.651339 2.676662 3.408676 39 H 6.197752 5.883902 4.639625 2.677306 3.408667 40 H 3.799434 4.039885 2.696663 4.591802 2.152755 41 H 4.943885 7.208210 6.361093 9.887458 7.003998 42 H 7.672935 10.096138 9.685242 14.037293 10.689195 43 H 6.532089 8.797084 8.701649 13.708600 9.922204 44 H 3.363298 5.109104 4.995652 9.911068 6.129564 45 H 2.557113 3.934018 3.548449 8.162316 4.499334 46 H 2.788693 4.835646 4.235569 8.636247 5.138261 47 H 2.701818 4.505868 4.422641 9.474669 5.614316 48 H 3.450257 5.731262 5.434786 10.292713 6.564621 21 22 23 24 25 21 C 0.000000 22 C 1.385973 0.000000 23 C 2.414550 1.403891 0.000000 24 C 2.790121 2.427311 1.402516 0.000000 25 C 2.415687 2.790665 2.414799 1.387238 0.000000 26 C 8.093216 9.144044 9.116991 8.017573 6.801252 27 C 8.775457 9.694004 9.469472 8.258941 7.167053 28 C 10.155144 11.075805 10.829095 9.596722 8.526097 29 C 10.911996 11.932011 11.810654 10.631172 9.479226 30 C 10.381748 11.500919 11.540825 10.454392 9.214475 31 C 9.025463 10.166835 10.265539 9.230158 7.960581 32 H 7.997240 8.474680 8.276853 7.565029 7.033006 33 H 9.150428 10.128808 10.214904 9.325487 8.257635 34 H 5.186531 6.079709 5.926937 4.808239 3.622466 35 H 6.809342 8.082970 8.420878 7.566292 6.189342 36 H 2.938653 4.257775 5.279404 5.287412 4.290212 37 H 1.082896 2.130725 3.389473 3.872782 3.402879 38 H 2.145510 1.082734 2.158604 3.408437 3.873371 39 H 3.872964 3.408714 2.157351 1.082846 2.146568 40 H 3.396659 3.872342 3.394176 2.139980 1.081681 41 H 8.343450 9.147393 8.792150 7.531657 6.541688 42 H 11.987930 12.997732 12.848512 11.648572 10.517216 43 H 11.103852 12.275414 12.398125 11.356670 10.083556 44 H 7.078381 8.248202 8.587276 7.826206 6.584403 45 H 5.431059 6.538207 6.852300 6.140841 4.948366 46 H 6.497865 7.488300 7.370014 6.209242 4.977040 47 H 6.817078 7.975083 8.130888 7.160522 5.846407 48 H 7.871150 8.978244 8.984689 7.871325 6.585980 26 27 28 29 30 26 C 0.000000 27 C 1.398746 0.000000 28 C 2.410097 1.384590 0.000000 29 C 2.835922 2.432592 1.384767 0.000000 30 C 2.450225 2.787878 2.378207 1.391931 0.000000 31 C 1.395910 2.376615 2.714034 2.394593 1.384555 32 H 5.744713 5.752038 6.586259 7.351241 7.348052 33 H 3.137032 3.617790 4.036123 4.077512 3.646613 34 H 3.211045 3.616475 4.998130 5.891291 5.654299 35 H 2.779768 4.070001 5.024202 5.082175 4.118000 36 H 7.334977 8.366104 9.645682 10.066488 9.235944 37 H 8.383256 9.204857 10.570570 11.214844 10.561564 38 H 10.113613 10.708567 12.092576 12.919762 12.443009 39 H 8.249043 8.308743 9.594992 10.720432 10.683353 40 H 5.997325 6.248765 7.584067 8.584404 8.410428 41 H 2.149906 1.080300 2.143262 3.403358 3.868009 42 H 3.917977 3.407388 2.148436 1.082252 2.164277 43 H 3.415345 3.869870 3.374571 2.162605 1.082514 44 H 2.775946 4.018034 4.967182 5.049305 4.127256 45 H 3.478564 4.494049 5.724632 6.170928 5.479136 46 H 3.374063 3.739673 4.801449 5.479226 5.234603 47 H 4.029133 4.786090 5.684456 5.976513 5.386878 48 H 2.693364 3.255235 3.978696 4.259808 3.837493 31 32 33 34 35 31 C 0.000000 32 H 6.594085 0.000000 33 H 3.144678 4.167504 0.000000 34 H 4.456697 5.144622 4.980235 0.000000 35 H 2.843503 7.172709 4.792672 3.502285 0.000000 36 H 7.877921 8.767039 8.574679 5.302133 5.200698 37 H 9.183615 8.400866 9.308049 5.711723 6.818731 38 H 11.093466 9.196820 10.957653 7.098772 8.946121 39 H 9.533661 7.670037 9.615279 5.086450 8.105958 40 H 7.214975 6.710175 7.685184 2.841385 5.657530 41 H 3.365289 5.409187 4.153034 3.173860 4.555902 42 H 3.387488 8.136247 4.846051 6.941736 6.087929 43 H 2.136250 8.133309 4.179992 6.576527 4.582821 44 H 2.881970 5.155266 2.740122 3.666968 2.555280 45 H 4.152467 4.590637 3.818135 2.578835 3.031153 46 H 4.258189 7.608725 6.289971 2.689421 3.065264 47 H 4.406643 8.716712 6.838706 3.916339 2.497618 48 H 3.048946 8.027748 5.747479 3.760502 2.478441 36 37 38 39 40 36 H 0.000000 37 H 2.327763 0.000000 38 H 4.717115 2.452579 0.000000 39 H 6.297777 4.955594 4.303518 0.000000 40 H 4.762704 4.299941 4.955052 2.467021 0.000000 41 H 8.282749 8.882715 10.183328 7.480600 5.580868 42 H 11.126330 12.296114 13.990740 11.697687 9.601878 43 H 9.735625 11.201037 13.186563 11.637643 9.320242 44 H 5.991657 7.071209 9.042996 8.354879 6.162938 45 H 4.837128 5.523092 7.348498 6.716895 4.647882 46 H 5.843722 6.931424 8.511328 6.431468 4.100216 47 H 5.393806 7.004131 8.902952 7.574472 5.190399 48 H 6.723793 8.147671 9.963978 8.136394 5.754532 41 42 43 44 45 41 H 0.000000 42 H 4.286544 0.000000 43 H 4.950122 2.520905 0.000000 44 H 4.487591 6.049966 4.614383 0.000000 45 H 4.556516 7.229314 6.139040 1.765237 0.000000 46 H 3.615805 6.429116 6.049101 4.797301 4.438200 47 H 4.986765 6.887099 5.941093 4.900321 4.832020 48 H 3.640855 5.153345 4.512378 4.435994 4.753257 46 47 48 46 H 0.000000 47 H 1.770994 0.000000 48 H 1.772138 1.767197 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): 0.2275514 0.0708719 0.0646132 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 3101.3963887607 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= 0.019268 0.004248 -0.006134 Rot= 1.000000 -0.000126 0.000387 -0.000382 Ang= -0.06 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3207 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 1748. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81601967 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 0.000016359 0.000338533 -0.000144540 2 9 0.000184184 0.000745255 0.000069028 3 9 -0.000222177 0.000045265 0.000103782 4 8 -0.000249538 -0.000300120 0.000538946 5 7 0.000660722 -0.000107213 0.000619711 6 7 -0.000234746 -0.001024545 0.000708226 7 7 -0.000139471 0.000436671 -0.000525453 8 7 0.000006503 -0.000107624 -0.000368929 9 7 -0.000123115 0.000186883 -0.000315487 10 6 -0.001618088 0.000022563 -0.000971381 11 6 0.000799772 0.000357733 0.000327586 12 6 0.000729834 -0.000006438 -0.000296963 13 6 -0.000729442 -0.000168995 -0.000037161 14 6 0.000024783 0.000177938 0.000394906 15 6 0.000064891 -0.000000467 0.000123445 16 6 -0.000172618 -0.000461323 -0.000006804 17 6 -0.000022306 -0.000054277 -0.000144231 18 6 0.000395695 -0.000118806 -0.000032259 19 6 0.000219407 -0.000356665 0.000655279 20 6 0.000166247 -0.000041134 -0.000028448 21 6 0.000166720 -0.000162099 -0.000382482 22 6 0.000232580 -0.000061643 -0.000358251 23 6 0.000102648 0.000022298 -0.000077415 24 6 -0.000370040 0.000123801 0.000333892 25 6 -0.000358819 0.000193918 0.000129264 26 6 -0.000255040 -0.000554434 -0.000129301 27 6 0.000157054 0.000127594 0.000194757 28 6 0.000114181 0.000056917 -0.000051768 29 6 0.000268287 -0.000135683 -0.000137893 30 6 -0.000063407 0.000028906 0.000159244 31 6 -0.000015798 0.000106583 0.000015784 32 1 -0.000112022 -0.000044681 -0.000056062 33 1 0.000084952 0.000093990 -0.000180269 34 1 0.000257892 0.000615757 0.000057432 35 1 0.000178282 -0.000220123 0.000168929 36 1 0.000033029 0.000005575 -0.000060996 37 1 -0.000052608 0.000072019 -0.000040032 38 1 0.000152849 -0.000065885 0.000010994 39 1 0.000012680 0.000006248 0.000136039 40 1 -0.000086636 0.000068349 -0.000009505 41 1 0.000023118 -0.000082189 0.000041502 42 1 0.000046740 -0.000027703 0.000049748 43 1 -0.000056449 -0.000006456 0.000046687 44 1 -0.000350591 0.000336851 -0.000429451 45 1 0.000151559 0.000020984 0.000017146 46 1 -0.000036408 0.000004107 -0.000094812 47 1 -0.000081882 -0.000093225 -0.000014123 48 1 0.000100230 0.000006986 -0.000008313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618088 RMS 0.000312303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302521 RMS 0.000303924 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= 5.20D-05 DEPred=-8.93D-05 R=-5.82D-01 Trust test=-5.82D-01 RLast= 1.32D-01 DXMaxT set to 2.24D-01 ITU= -1 1 0 Eigenvalues --- 0.00212 0.00232 0.00264 0.00583 0.00710 Eigenvalues --- 0.00979 0.01087 0.01173 0.01316 0.01521 Eigenvalues --- 0.01600 0.01640 0.01692 0.01751 0.01761 Eigenvalues --- 0.01951 0.02045 0.02057 0.02117 0.02122 Eigenvalues --- 0.02144 0.02152 0.02157 0.02158 0.02187 Eigenvalues --- 0.02188 0.02195 0.02199 0.02228 0.02235 Eigenvalues --- 0.02252 0.02268 0.02284 0.02319 0.02417 Eigenvalues --- 0.02474 0.02512 0.02576 0.03981 0.04359 Eigenvalues --- 0.04723 0.05259 0.05354 0.05441 0.05573 Eigenvalues --- 0.05860 0.06337 0.07218 0.09678 0.12695 Eigenvalues --- 0.14769 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16743 Eigenvalues --- 0.17331 0.17831 0.19158 0.21779 0.22025 Eigenvalues --- 0.22285 0.22567 0.23191 0.23539 0.23709 Eigenvalues --- 0.23732 0.24342 0.24672 0.24865 0.24997 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25373 0.26427 0.27201 0.28295 0.28506 Eigenvalues --- 0.29383 0.31011 0.32108 0.33066 0.34563 Eigenvalues --- 0.34587 0.34685 0.34750 0.34906 0.35001 Eigenvalues --- 0.35366 0.35575 0.35645 0.35646 0.35675 Eigenvalues --- 0.35728 0.35772 0.35953 0.36106 0.36162 Eigenvalues --- 0.36266 0.36857 0.40898 0.41423 0.42055 Eigenvalues --- 0.42168 0.42730 0.43269 0.45166 0.45335 Eigenvalues --- 0.46125 0.46385 0.46439 0.46736 0.46957 Eigenvalues --- 0.47900 0.47995 0.48221 0.48816 0.49989 Eigenvalues --- 0.50992 0.51357 0.53141 0.53466 0.58600 Eigenvalues --- 0.61778 0.64281 1.30369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.35064281D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36119 0.35188 0.28692 Iteration 1 RMS(Cart)= 0.05948492 RMS(Int)= 0.00034522 Iteration 2 RMS(Cart)= 0.00098918 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31063 -0.00028 0.00130 -0.00286 -0.00155 3.30908 R2 3.26093 0.00023 0.00089 -0.00126 -0.00036 3.26057 R3 2.58578 0.00007 0.00046 -0.00072 -0.00027 2.58551 R4 2.56629 -0.00025 -0.00376 0.00661 0.00284 2.56913 R5 2.67398 -0.00005 -0.00257 0.00454 0.00197 2.67596 R6 1.84186 -0.00028 -0.00188 0.00339 0.00151 1.84337 R7 2.57107 -0.00081 -0.00073 0.00053 -0.00020 2.57087 R8 2.55121 0.00054 0.00229 -0.00355 -0.00126 2.54995 R9 2.74976 -0.00061 -0.00293 0.00471 0.00178 2.75154 R10 2.49716 0.00003 -0.00006 0.00010 0.00004 2.49720 R11 2.57412 -0.00004 -0.00024 0.00035 0.00012 2.57423 R12 2.49977 -0.00115 -0.00251 0.00356 0.00105 2.50081 R13 2.46058 -0.00011 -0.00079 0.00147 0.00068 2.46126 R14 2.61602 -0.00026 -0.00052 0.00077 0.00025 2.61627 R15 2.18531 -0.00036 -0.00047 0.00073 0.00026 2.18557 R16 2.03986 -0.00013 -0.00014 0.00004 -0.00010 2.03977 R17 2.03816 0.00011 0.00038 -0.00060 -0.00022 2.03794 R18 2.95381 -0.00042 -0.00010 -0.00034 -0.00044 2.95337 R19 2.05805 0.00057 0.00083 -0.00087 -0.00004 2.05801 R20 2.05655 -0.00001 0.00055 -0.00100 -0.00046 2.05609 R21 2.97895 -0.00019 -0.00042 0.00105 0.00063 2.97958 R22 2.89747 -0.00024 -0.00001 -0.00069 -0.00070 2.89677 R23 2.91440 0.00006 -0.00009 0.00028 0.00019 2.91459 R24 2.85544 -0.00057 -0.00092 0.00139 0.00047 2.85592 R25 2.06174 -0.00030 0.00047 -0.00103 -0.00057 2.06117 R26 2.06124 -0.00005 -0.00016 0.00022 0.00006 2.06131 R27 2.06311 0.00012 0.00028 -0.00034 -0.00005 2.06306 R28 2.06197 0.00001 0.00004 -0.00008 -0.00004 2.06193 R29 2.59022 0.00022 0.00013 -0.00015 -0.00002 2.59020 R30 2.03735 -0.00007 -0.00010 0.00007 -0.00002 2.03733 R31 2.78449 0.00008 -0.00003 0.00020 0.00017 2.78466 R32 2.70031 0.00034 0.00085 -0.00114 -0.00029 2.70002 R33 2.65442 -0.00031 -0.00080 0.00111 0.00031 2.65473 R34 2.65309 -0.00050 -0.00090 0.00112 0.00023 2.65332 R35 2.61911 0.00020 0.00008 0.00006 0.00014 2.61925 R36 2.04638 0.00006 0.00033 -0.00052 -0.00020 2.04618 R37 2.65297 -0.00042 -0.00063 0.00070 0.00007 2.65304 R38 2.04607 -0.00001 0.00014 -0.00028 -0.00014 2.04593 R39 2.65037 -0.00029 -0.00056 0.00069 0.00014 2.65051 R40 2.62150 0.00025 0.00010 0.00007 0.00017 2.62167 R41 2.04628 -0.00004 0.00010 -0.00024 -0.00014 2.04614 R42 2.04408 -0.00000 0.00012 -0.00023 -0.00011 2.04398 R43 2.64325 -0.00005 -0.00011 0.00007 -0.00004 2.64320 R44 2.63789 0.00022 -0.00005 0.00020 0.00015 2.63804 R45 2.61650 -0.00012 0.00044 -0.00093 -0.00049 2.61601 R46 2.04147 0.00008 0.00009 -0.00005 0.00005 2.04152 R47 2.61683 -0.00018 0.00043 -0.00091 -0.00049 2.61634 R48 2.63037 0.00025 0.00009 0.00012 0.00021 2.63057 R49 2.04516 -0.00005 0.00001 -0.00008 -0.00007 2.04509 R50 2.61643 -0.00005 -0.00004 0.00004 0.00000 2.61643 R51 2.04566 0.00002 0.00011 -0.00017 -0.00006 2.04559 A1 1.55926 -0.00035 -0.00078 0.00107 0.00029 1.55955 A2 1.87554 -0.00006 0.00330 -0.00603 -0.00272 1.87281 A3 1.90481 0.00064 0.00013 0.00110 0.00122 1.90604 A4 2.11145 -0.00029 -0.00243 0.00351 0.00108 2.11253 A5 2.26692 -0.00034 0.00229 -0.00460 -0.00230 2.26462 A6 1.79641 -0.00128 -0.00133 -0.00035 -0.00168 1.79473 A7 1.79454 -0.00082 -0.00052 -0.00114 -0.00166 1.79288 A8 1.96769 -0.00000 0.00024 -0.00009 0.00016 1.96784 A9 2.00105 0.00130 0.00157 0.00027 0.00183 2.00288 A10 2.12686 -0.00068 -0.00075 -0.00029 -0.00104 2.12582 A11 2.15525 -0.00062 -0.00081 0.00001 -0.00080 2.15445 A12 1.92796 0.00016 0.00016 0.00012 0.00028 1.92825 A13 2.14915 0.00009 -0.00006 0.00059 0.00053 2.14969 A14 2.20602 -0.00025 -0.00009 -0.00075 -0.00083 2.20518 A15 1.98654 0.00021 -0.00050 0.00157 0.00108 1.98762 A16 1.89684 -0.00010 0.00176 -0.00358 -0.00182 1.89502 A17 1.85149 -0.00009 -0.00116 0.00143 0.00026 1.85175 A18 1.92693 -0.00020 -0.00162 0.00250 0.00088 1.92780 A19 1.90776 0.00004 0.00053 -0.00101 -0.00048 1.90728 A20 1.89078 0.00015 0.00111 -0.00110 0.00001 1.89079 A21 1.91736 0.00008 0.00134 -0.00310 -0.00175 1.91561 A22 1.92444 -0.00052 -0.00128 0.00294 0.00166 1.92610 A23 1.86546 0.00013 -0.00097 0.00050 -0.00047 1.86499 A24 1.90069 0.00051 0.00103 -0.00023 0.00080 1.90149 A25 1.92502 -0.00081 -0.00126 0.00094 -0.00032 1.92471 A26 1.93084 0.00059 0.00109 -0.00106 0.00003 1.93088 A27 1.95850 0.00018 -0.00122 0.00182 0.00060 1.95910 A28 1.93627 -0.00017 -0.00170 0.00376 0.00207 1.93833 A29 1.87892 0.00003 0.00098 -0.00170 -0.00072 1.87820 A30 1.91553 -0.00037 -0.00059 -0.00056 -0.00114 1.91439 A31 1.89249 -0.00005 0.00138 -0.00280 -0.00142 1.89107 A32 1.87957 0.00040 0.00135 -0.00082 0.00053 1.88010 A33 1.93440 0.00009 -0.00134 0.00252 0.00119 1.93559 A34 1.91955 0.00008 0.00146 -0.00222 -0.00076 1.91879 A35 1.93284 -0.00005 -0.00015 0.00002 -0.00013 1.93271 A36 1.89325 -0.00005 0.00040 -0.00070 -0.00031 1.89294 A37 1.89581 -0.00007 -0.00074 0.00095 0.00020 1.89602 A38 1.88682 0.00001 0.00040 -0.00062 -0.00021 1.88661 A39 1.97855 0.00039 0.00033 -0.00041 -0.00008 1.97847 A40 2.13177 0.00067 -0.00093 0.00234 0.00140 2.13317 A41 2.17262 -0.00106 0.00068 -0.00217 -0.00150 2.17112 A42 1.93028 0.00024 0.00024 0.00005 0.00029 1.93057 A43 2.10323 -0.00012 0.00072 -0.00152 -0.00079 2.10244 A44 2.24940 -0.00012 -0.00098 0.00150 0.00053 2.24993 A45 1.98893 -0.00027 -0.00003 -0.00064 -0.00066 1.98826 A46 2.08965 0.00011 -0.00035 0.00099 0.00063 2.09029 A47 2.20449 0.00016 0.00037 -0.00034 0.00003 2.20452 A48 2.11500 0.00014 0.00077 -0.00117 -0.00039 2.11461 A49 2.09725 0.00009 -0.00017 0.00055 0.00039 2.09764 A50 2.07093 -0.00024 -0.00061 0.00062 0.00001 2.07094 A51 2.11063 0.00014 0.00029 -0.00024 0.00005 2.11068 A52 2.09886 -0.00015 -0.00081 0.00110 0.00029 2.09915 A53 2.07357 0.00000 0.00050 -0.00083 -0.00033 2.07324 A54 2.09216 0.00018 0.00093 -0.00132 -0.00039 2.09177 A55 2.09799 0.00008 0.00087 -0.00126 -0.00039 2.09760 A56 2.09299 -0.00026 -0.00180 0.00258 0.00078 2.09377 A57 2.09567 0.00011 0.00062 -0.00086 -0.00024 2.09543 A58 2.09754 0.00029 0.00119 -0.00165 -0.00046 2.09709 A59 2.08997 -0.00040 -0.00182 0.00251 0.00069 2.09067 A60 2.09266 0.00027 0.00133 -0.00187 -0.00054 2.09212 A61 2.09282 -0.00027 -0.00174 0.00250 0.00076 2.09357 A62 2.09770 -0.00001 0.00041 -0.00063 -0.00022 2.09749 A63 2.10996 0.00005 -0.00013 0.00032 0.00019 2.11015 A64 2.08476 -0.00014 -0.00122 0.00188 0.00066 2.08543 A65 2.08844 0.00009 0.00135 -0.00220 -0.00086 2.08759 A66 2.10065 -0.00088 -0.00074 -0.00009 -0.00083 2.09981 A67 2.14898 0.00078 0.00006 0.00095 0.00101 2.14999 A68 2.03354 0.00010 0.00065 -0.00085 -0.00019 2.03335 A69 2.09389 0.00003 0.00036 -0.00072 -0.00036 2.09353 A70 2.08962 -0.00004 -0.00096 0.00164 0.00068 2.09030 A71 2.09968 0.00001 0.00061 -0.00092 -0.00032 2.09936 A72 2.06650 0.00002 0.00120 -0.00213 -0.00093 2.06557 A73 2.07170 -0.00004 0.00012 -0.00026 -0.00014 2.07156 A74 2.14499 0.00002 -0.00132 0.00239 0.00107 2.14606 A75 2.05685 -0.00000 0.00098 -0.00177 -0.00079 2.05606 A76 2.10532 -0.00005 -0.00179 0.00309 0.00129 2.10661 A77 2.12102 0.00005 0.00081 -0.00132 -0.00051 2.12051 A78 2.08019 0.00007 -0.00005 0.00020 0.00015 2.08035 A79 2.11784 0.00004 0.00106 -0.00177 -0.00071 2.11713 A80 2.08515 -0.00010 -0.00101 0.00157 0.00056 2.08571 A81 2.08299 0.00041 0.00062 -0.00057 0.00005 2.08304 A82 2.04329 -0.00019 0.00001 -0.00016 -0.00016 2.04313 A83 2.15690 -0.00021 -0.00062 0.00074 0.00012 2.15702 A84 3.13719 0.00029 0.00245 0.00029 0.00273 3.13993 A85 3.14556 -0.00013 -0.00172 0.00177 0.00005 3.14561 D1 0.00131 -0.00007 -0.00236 0.00403 0.00167 0.00298 D2 3.12001 -0.00013 0.00186 -0.00726 -0.00541 3.11460 D3 0.00560 0.00006 0.00169 -0.00241 -0.00073 0.00488 D4 -3.11293 0.00002 0.00212 -0.00364 -0.00152 -3.11445 D5 1.27814 0.00004 -0.02405 0.03611 0.01205 1.29019 D6 -0.81679 -0.00031 -0.02538 0.03650 0.01113 -0.80566 D7 -2.91640 -0.00080 -0.02539 0.03581 0.01043 -2.90598 D8 -0.00340 0.00005 0.00108 -0.00143 -0.00035 -0.00375 D9 3.13665 0.00007 -0.00140 0.00381 0.00242 3.13907 D10 0.00237 -0.00004 -0.00093 0.00107 0.00014 0.00252 D11 -3.12906 -0.00005 -0.00305 0.00500 0.00196 -3.12710 D12 -3.13749 -0.00005 0.00185 -0.00480 -0.00295 -3.14044 D13 0.01426 -0.00007 -0.00026 -0.00087 -0.00113 0.01313 D14 -1.64877 -0.00009 -0.00417 0.00818 0.00401 -1.64476 D15 2.47936 0.00010 -0.00305 0.00654 0.00349 2.48285 D16 0.44957 0.00002 -0.00459 0.00883 0.00423 0.45380 D17 1.49092 -0.00007 -0.00723 0.01465 0.00742 1.49833 D18 -0.66414 0.00012 -0.00611 0.01300 0.00690 -0.65724 D19 -2.69393 0.00003 -0.00765 0.01529 0.00764 -2.68629 D20 0.00343 -0.00005 -0.00091 0.00137 0.00047 0.00390 D21 3.13715 0.00000 -0.00020 0.00051 0.00031 3.13746 D22 -0.00208 0.00002 0.00037 -0.00076 -0.00039 -0.00247 D23 -3.13565 -0.00003 -0.00034 0.00011 -0.00023 -3.13588 D24 -0.00026 0.00001 0.00035 -0.00021 0.00014 -0.00012 D25 3.13077 0.00003 0.00255 -0.00430 -0.00175 3.12902 D26 -0.00788 0.00006 0.00236 -0.00450 -0.00214 -0.01002 D27 -3.12596 0.00009 -0.00196 0.00703 0.00507 -3.12089 D28 0.01250 -0.00001 -0.00103 0.00261 0.00158 0.01408 D29 3.13856 -0.00002 -0.00147 0.00279 0.00132 3.13988 D30 0.93673 0.00008 -0.00914 0.01147 0.00233 0.93906 D31 3.04603 -0.00019 -0.00924 0.01304 0.00380 3.04983 D32 -1.11519 0.00036 -0.00802 0.01217 0.00415 -1.11104 D33 3.07534 -0.00005 -0.00843 0.00982 0.00139 3.07673 D34 -1.09854 -0.00032 -0.00853 0.01139 0.00286 -1.09568 D35 1.02343 0.00022 -0.00731 0.01052 0.00321 1.02664 D36 -1.12962 0.00004 -0.00773 0.00936 0.00164 -1.12798 D37 0.97968 -0.00023 -0.00782 0.01093 0.00311 0.98279 D38 3.10165 0.00032 -0.00660 0.01006 0.00346 3.10511 D39 -1.06006 -0.00025 -0.00758 -0.03599 -0.04357 -1.10363 D40 1.08966 -0.00073 -0.01047 -0.03262 -0.04309 1.04657 D41 -3.14107 -0.00032 -0.00920 -0.03252 -0.04172 3.10039 D42 3.11817 -0.00035 -0.00911 -0.03384 -0.04295 3.07523 D43 -1.01530 -0.00082 -0.01199 -0.03047 -0.04247 -1.05776 D44 1.03716 -0.00041 -0.01072 -0.03037 -0.04110 0.99606 D45 0.99976 -0.00005 -0.00890 -0.03419 -0.04309 0.95666 D46 -3.13371 -0.00052 -0.01179 -0.03082 -0.04261 3.10686 D47 -1.08126 -0.00011 -0.01052 -0.03072 -0.04124 -1.12250 D48 -0.04387 0.00039 0.01954 0.00541 0.02495 -0.01892 D49 3.10320 0.00070 0.02440 0.00329 0.02770 3.13089 D50 2.03983 0.00011 0.01988 0.00250 0.02238 2.06221 D51 -1.09629 0.00042 0.02475 0.00038 0.02513 -1.07116 D52 -2.13938 0.00060 0.02106 0.00214 0.02320 -2.11618 D53 1.00768 0.00091 0.02592 0.00002 0.02595 1.03363 D54 1.03337 -0.00018 -0.00543 0.01015 0.00472 1.03809 D55 3.12678 -0.00014 -0.00485 0.00945 0.00460 3.13138 D56 -1.07199 -0.00012 -0.00351 0.00727 0.00376 -1.06823 D57 -1.12796 0.00018 -0.00196 0.00442 0.00246 -1.12550 D58 0.96544 0.00022 -0.00137 0.00372 0.00234 0.96779 D59 3.04986 0.00024 -0.00004 0.00154 0.00150 3.05137 D60 3.10642 -0.00007 -0.00406 0.00733 0.00328 3.10969 D61 -1.08336 -0.00003 -0.00347 0.00663 0.00316 -1.08021 D62 1.00106 -0.00000 -0.00213 0.00445 0.00232 1.00338 D63 2.34204 -0.00002 -0.00740 0.00496 -0.00243 2.33961 D64 -0.82504 -0.00007 -0.00270 -0.00759 -0.01029 -0.83533 D65 -1.76688 -0.00017 -0.01055 0.00952 -0.00103 -1.76791 D66 1.34922 -0.00022 -0.00586 -0.00303 -0.00888 1.34034 D67 0.28998 -0.00021 -0.00844 0.00539 -0.00305 0.28694 D68 -2.87710 -0.00025 -0.00374 -0.00716 -0.01090 -2.88800 D69 -0.01122 -0.00005 -0.00078 0.00050 -0.00028 -0.01150 D70 -3.13607 -0.00004 -0.00030 0.00029 -0.00001 -3.13608 D71 3.10485 0.00000 -0.00122 0.00179 0.00057 3.10543 D72 -0.01999 0.00001 -0.00074 0.00159 0.00085 -0.01914 D73 2.85324 0.00004 -0.00394 0.00848 0.00454 2.85778 D74 -0.29173 0.00004 -0.00415 0.00881 0.00466 -0.28707 D75 -0.30597 0.00003 -0.00444 0.00868 0.00424 -0.30173 D76 2.83224 0.00003 -0.00465 0.00901 0.00436 2.83660 D77 3.12648 0.00000 -0.00076 0.00145 0.00069 3.12717 D78 -0.03221 -0.00002 -0.00234 0.00374 0.00140 -0.03080 D79 -0.01178 0.00000 -0.00056 0.00113 0.00057 -0.01121 D80 3.11272 -0.00002 -0.00213 0.00342 0.00129 3.11400 D81 -3.12872 0.00000 0.00093 -0.00158 -0.00065 -3.12937 D82 0.00549 0.00001 0.00128 -0.00212 -0.00083 0.00465 D83 0.00958 0.00000 0.00073 -0.00127 -0.00054 0.00904 D84 -3.13940 0.00001 0.00108 -0.00180 -0.00072 -3.14012 D85 0.00611 -0.00001 -0.00014 -0.00001 -0.00014 0.00596 D86 3.13833 -0.00001 -0.00057 0.00068 0.00011 3.13844 D87 -3.11863 0.00001 0.00143 -0.00229 -0.00086 -3.11949 D88 0.01359 0.00001 0.00100 -0.00160 -0.00060 0.01299 D89 3.14106 0.00001 0.00053 -0.00090 -0.00037 3.14069 D90 0.00195 0.00001 0.00067 -0.00099 -0.00032 0.00162 D91 0.00881 0.00001 0.00095 -0.00157 -0.00062 0.00819 D92 -3.13030 0.00001 0.00108 -0.00166 -0.00057 -3.13087 D93 3.13997 0.00000 -0.00036 0.00076 0.00040 3.14037 D94 0.00086 -0.00001 -0.00088 0.00138 0.00050 0.00136 D95 -0.00411 -0.00000 -0.00050 0.00085 0.00036 -0.00375 D96 3.13997 -0.00002 -0.00102 0.00147 0.00045 3.14043 D97 -0.00175 -0.00000 -0.00021 0.00029 0.00008 -0.00167 D98 -3.13594 -0.00001 -0.00055 0.00080 0.00025 -3.13569 D99 3.13735 0.00001 0.00031 -0.00033 -0.00002 3.13733 D100 0.00316 0.00000 -0.00003 0.00019 0.00015 0.00331 D101 -3.13431 0.00007 0.00180 -0.00101 0.00079 -3.13352 D102 0.00579 0.00018 0.00106 0.00169 0.00275 0.00854 D103 0.00216 -0.00022 -0.00276 0.00098 -0.00178 0.00038 D104 -3.14092 -0.00011 -0.00350 0.00368 0.00018 -3.14074 D105 -0.00925 0.00030 -0.00025 0.00309 0.00285 -0.00640 D106 3.13492 -0.00012 -0.00256 0.00176 -0.00079 3.13413 D107 3.13762 0.00060 0.00446 0.00105 0.00551 -3.14006 D108 -0.00139 0.00018 0.00215 -0.00028 0.00187 0.00048 D109 3.14033 0.00010 0.00148 -0.00095 0.00053 3.14086 D110 -0.00123 0.00009 0.00166 -0.00130 0.00036 -0.00087 D111 0.00024 -0.00001 0.00223 -0.00367 -0.00144 -0.00120 D112 -3.14132 -0.00001 0.00241 -0.00402 -0.00162 3.14025 D113 3.14100 0.00007 0.00045 0.00048 0.00093 -3.14126 D114 0.00017 -0.00005 -0.00071 0.00060 -0.00010 0.00007 D115 -0.00063 0.00008 0.00027 0.00083 0.00111 0.00048 D116 -3.14145 -0.00004 -0.00088 0.00096 0.00007 -3.14138 D117 0.00142 -0.00011 -0.00095 -0.00010 -0.00105 0.00037 D118 -3.13877 -0.00019 -0.00130 -0.00067 -0.00197 -3.14074 D119 -3.14095 0.00000 0.00022 -0.00022 -0.00001 -3.14095 D120 0.00204 -0.00007 -0.00013 -0.00079 -0.00092 0.00112 D121 -3.13948 -0.00042 -0.00255 -0.00146 -0.00401 3.13970 D122 -0.00042 -0.00002 -0.00029 -0.00016 -0.00045 -0.00086 D123 0.00075 -0.00035 -0.00221 -0.00090 -0.00311 -0.00237 D124 3.13981 0.00006 0.00005 0.00040 0.00045 3.14026 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.241623 0.001800 NO RMS Displacement 0.059634 0.001200 NO Predicted change in Energy=-1.162291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942664 8.033298 6.751310 2 9 0 -2.008285 10.790587 2.715589 3 9 0 2.431180 9.289678 -0.048050 4 8 0 1.113553 8.473524 4.494914 5 7 0 1.100403 11.311096 5.063443 6 7 0 2.085455 11.142820 5.986571 7 7 0 2.643047 12.780544 4.531745 8 7 0 -0.476781 7.372242 6.519871 9 7 0 3.726557 4.031865 11.961663 10 6 0 2.984200 12.041080 5.623745 11 6 0 1.455565 12.293486 4.209287 12 6 0 -0.106310 10.496936 5.096249 13 6 0 -0.040825 9.231424 4.181529 14 6 0 -1.341248 8.368823 4.407107 15 6 0 -1.400115 7.145139 3.470132 16 6 0 -1.449284 7.915013 5.844594 17 6 0 -2.156912 7.303788 8.103151 18 6 0 -0.847856 7.024854 7.807654 19 6 0 2.959287 4.541973 11.262589 20 6 0 0.134919 6.395859 8.707629 21 6 0 -0.082284 6.337775 10.094344 22 6 0 0.837242 5.729984 10.934693 23 6 0 2.007848 5.168619 10.400313 24 6 0 2.241108 5.227860 9.018527 25 6 0 1.312610 5.836446 8.186548 26 6 0 0.084660 9.644902 2.710785 27 6 0 1.211615 9.277906 1.968011 28 6 0 1.321675 9.663482 0.643023 29 6 0 0.354099 10.410641 -0.006913 30 6 0 -0.774064 10.783664 0.718262 31 6 0 -0.882806 10.398414 2.043687 32 1 0 3.908534 12.171899 6.165589 33 1 0 0.830240 12.621141 3.394042 34 1 0 0.945854 8.028055 5.346367 35 1 0 -2.200783 9.005758 4.194527 36 1 0 -2.702410 7.108248 9.012276 37 1 0 -0.969190 6.783403 10.527074 38 1 0 0.659010 5.694685 12.002000 39 1 0 3.143545 4.796742 8.603632 40 1 0 1.494129 5.874910 7.120956 41 1 0 1.992844 8.693579 2.432062 42 1 0 0.477734 10.691925 -1.044593 43 1 0 -1.565700 11.367293 0.266095 44 1 0 -0.954319 11.122232 4.820711 45 1 0 -0.232373 10.185952 6.131248 46 1 0 -0.539009 6.493938 3.625927 47 1 0 -2.307727 6.570508 3.664805 48 1 0 -1.415327 7.459020 2.425239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976218 0.000000 3 F 8.757168 5.440522 0.000000 4 O 4.662405 4.275588 4.800080 0.000000 5 N 5.471676 3.930303 5.655480 2.893996 0.000000 6 N 5.961202 5.251866 6.322208 3.208547 1.360445 7 N 7.659177 5.375243 5.762426 4.570682 2.195845 8 N 2.563423 5.338833 7.434405 2.800435 4.485896 9 N 9.361504 12.808537 13.174059 9.072402 10.366742 10 C 7.243026 5.911515 6.328135 4.183423 2.096546 11 C 6.629895 4.060554 5.300906 3.845864 1.349375 12 C 4.105319 3.061255 5.861752 2.438005 1.456052 13 C 4.057087 2.907038 4.899341 1.416055 2.530851 14 C 2.858740 3.028385 5.909959 2.458601 3.879356 15 C 3.732883 3.772068 5.626320 3.022137 5.113358 16 C 1.751088 4.286266 7.188252 2.949866 4.317925 17 C 1.725418 6.419165 9.562240 5.008353 5.992365 18 C 2.553633 6.438669 8.808723 4.113395 5.449613 19 C 8.208168 11.695006 12.278036 8.041471 9.365143 20 C 3.997487 7.733789 9.503101 4.798061 6.194498 21 C 4.715130 8.830800 10.858149 6.111061 7.172353 22 C 6.090455 10.062822 11.654729 7.005292 8.104915 23 C 6.784481 10.333965 11.239690 6.826119 8.187531 24 C 6.315240 9.419570 9.936665 5.680562 7.345043 25 C 4.999342 8.093407 8.999145 4.541141 6.306394 26 C 5.299793 2.386008 3.639163 2.369360 3.056621 27 C 6.456550 3.635221 2.356264 2.653655 3.705122 28 C 7.625828 4.080995 1.359527 4.036877 4.722680 29 C 7.886316 3.624532 2.360617 4.959399 5.203489 30 C 6.976031 2.347907 3.618399 4.812790 4.761555 31 C 5.656722 1.368194 4.072734 3.701238 3.726263 32 H 8.025584 6.987078 7.007073 4.927581 3.137086 33 H 6.823075 3.445062 5.050708 4.300571 2.139183 34 H 4.134546 4.824884 5.735645 0.975468 3.298831 35 H 2.834291 2.325924 6.287698 3.370212 4.119153 36 H 2.454670 7.327325 10.639638 6.068947 6.907865 37 H 4.439959 8.840619 11.387589 6.601613 7.391515 38 H 6.783134 10.923374 12.699144 8.017786 8.937700 39 H 7.137810 9.855789 9.774740 5.875471 7.690526 40 H 4.947768 7.472486 7.995834 3.713991 5.825848 41 H 6.591746 4.526242 2.588132 2.253206 3.817331 42 H 8.918718 4.508769 2.602949 6.000975 6.170834 43 H 7.420887 2.555091 4.515553 5.782318 5.488698 44 H 4.149969 2.377471 6.206826 3.376077 2.077612 45 H 3.516258 3.896944 6.788339 2.724247 2.045103 46 H 4.232636 4.631271 5.489653 2.721187 5.287640 47 H 3.474106 4.335867 6.605787 4.001963 6.003725 48 H 4.623575 3.396357 4.925859 3.421697 5.303537 6 7 8 9 10 6 N 0.000000 7 N 2.260436 0.000000 8 N 4.589850 6.552535 0.000000 9 N 9.431894 11.528967 7.644559 0.000000 10 C 1.321460 1.362225 5.880432 10.240499 0.000000 11 C 2.208966 1.323373 5.769871 11.554701 2.097885 12 C 2.452279 3.618355 3.453645 10.179485 3.494836 13 C 3.381224 4.463415 3.019016 10.087570 4.373205 14 C 4.683167 5.945875 2.490832 10.077855 5.803031 15 C 5.870530 7.016550 3.194531 10.396218 6.915960 16 C 4.788870 6.491852 1.302444 8.904309 6.060444 17 C 6.100471 8.111067 2.309611 7.759433 7.417575 18 C 5.373853 7.486385 1.384471 6.865787 6.679568 19 C 8.495359 10.643230 6.504642 1.156554 9.382633 20 C 5.808819 8.030749 2.472608 5.392316 7.035429 21 C 6.682915 8.937518 3.742006 4.828186 7.868753 22 C 7.439135 9.693765 4.890228 3.505199 8.523235 23 C 7.428204 9.632496 5.107560 2.585341 8.426125 24 C 6.648588 8.794078 4.269494 3.506995 7.648313 25 C 5.796101 7.959155 2.887629 4.830647 6.918067 26 C 4.120402 4.437735 4.470944 11.417021 4.757555 27 C 4.515565 4.570580 5.215522 11.563692 4.913408 28 C 5.596901 5.155992 6.559082 12.868962 5.764074 29 C 6.281364 5.608488 7.247147 13.975302 6.424957 30 C 6.005075 5.496074 6.736827 13.865658 6.306299 31 C 4.991097 4.929160 5.418375 12.654858 5.519864 32 H 2.101111 2.154379 6.511007 9.994386 1.079399 33 H 3.237623 2.146170 6.247403 12.472708 3.153980 34 H 3.377915 5.111773 1.957318 8.213647 4.509562 35 H 5.113735 6.150237 3.323820 10.963639 6.175750 36 H 6.953870 8.990218 3.351896 7.713277 8.255453 37 H 6.996538 9.217263 4.080059 5.628414 8.204578 38 H 8.240285 10.485729 5.844481 3.489476 9.293297 39 H 6.945593 8.976183 4.907344 3.493038 7.834893 40 H 5.421012 7.464035 2.547115 5.640301 6.517944 41 H 4.317626 4.640551 4.955317 10.749449 4.730263 42 H 7.226710 6.336123 8.315798 14.969100 7.250470 43 H 6.790079 6.156834 7.500392 14.785222 7.061161 44 H 3.255746 3.971718 4.144589 11.098519 4.123236 45 H 2.511743 4.190270 2.850917 9.356263 3.747719 46 H 5.837170 7.104041 3.024930 9.682012 6.868410 47 H 6.752531 7.989136 3.485188 10.568593 7.859331 48 H 6.205557 7.016152 4.201715 11.363440 7.112071 11 12 13 14 15 11 C 0.000000 12 C 2.540423 0.000000 13 C 3.408252 1.562857 0.000000 14 C 4.823306 2.555162 1.576727 0.000000 15 C 5.933527 3.943695 2.589661 1.542333 0.000000 16 C 5.503036 3.004983 2.546072 1.511285 2.496637 17 C 7.287610 4.841758 4.855175 3.931965 4.697103 18 C 6.783250 4.467322 4.320768 3.689635 4.374192 19 C 10.587550 9.104022 9.007388 8.951928 9.300713 20 C 7.534002 5.469834 5.343865 4.956424 5.509004 21 C 8.512895 6.502319 6.583032 6.168858 6.802110 22 C 9.417694 7.596154 7.657435 7.370120 7.920108 23 C 9.455028 7.809848 7.705629 7.574712 7.971716 24 C 8.583061 6.975514 6.680740 6.630544 6.907905 25 C 7.585012 5.769180 5.421977 5.266883 5.596082 26 C 3.337647 2.540250 1.532905 2.557167 3.004993 27 C 3.765177 3.606776 2.543704 3.645920 3.691367 28 C 4.433180 4.750263 3.816294 4.789115 4.662910 29 C 4.747071 5.124616 4.369161 5.150417 5.082382 30 C 4.408863 4.437892 3.865399 4.445305 4.604736 31 C 3.707979 3.151315 2.577046 3.148835 3.589728 32 H 3.139897 4.479728 5.308514 6.716834 7.792019 33 H 1.078431 2.878694 3.587349 4.880970 5.913279 34 H 4.443721 2.695362 1.943831 2.495830 3.131034 35 H 4.917139 2.724616 2.171754 1.090724 2.151215 36 H 8.200253 5.792945 5.909994 4.964815 5.693216 37 H 8.726677 6.635417 6.864446 6.332928 7.079336 38 H 10.242316 8.446107 8.611507 8.296652 8.895875 39 H 8.852159 7.440128 7.025782 7.105206 7.246561 40 H 7.048221 5.293767 4.718316 4.650155 4.828939 41 H 4.050498 3.841411 2.736005 3.888758 3.871360 42 H 5.578926 6.171634 5.451084 6.198914 6.040591 43 H 5.053182 5.120325 4.713576 5.117537 5.302815 44 H 2.748312 1.089054 2.195036 2.811058 4.223751 45 H 3.314328 1.088038 2.179270 2.739384 4.206151 46 H 6.160633 4.286381 2.837377 2.183809 1.090796 47 H 6.871049 4.723569 3.533599 2.172333 1.091723 48 H 5.898891 4.251677 2.848724 2.181979 1.091125 16 17 18 19 20 16 C 0.000000 17 C 2.444466 0.000000 18 C 2.237790 1.370675 0.000000 19 C 7.756776 6.617036 5.709257 0.000000 20 C 3.607561 2.538152 1.473579 4.235773 0.000000 21 C 4.734633 3.033498 2.507415 3.720331 1.404823 22 C 5.992634 4.411286 3.780822 2.453969 2.428263 23 C 6.344211 5.213552 4.280483 1.428791 2.806984 24 C 5.560004 4.948734 3.773208 2.453984 2.428356 25 C 4.175314 3.767974 2.494692 3.721457 1.404075 26 C 3.894389 6.291508 5.806231 10.365169 6.820627 27 C 4.895483 7.272143 6.589317 10.576985 7.408639 28 C 6.147495 8.562840 7.937327 11.903227 8.782005 29 C 6.612147 9.040512 8.600913 12.970349 9.597383 30 C 5.913067 8.280000 8.024561 12.809351 9.160190 31 C 4.575486 6.922222 6.678731 11.577899 7.839919 32 H 6.850572 8.015129 7.198035 9.224764 7.352876 33 H 5.774866 7.705389 7.322186 11.476926 8.214123 34 H 2.449020 4.213262 3.206516 7.156003 3.823580 35 H 2.115939 4.263329 4.336944 9.823910 5.712720 36 H 3.500772 1.078106 2.213016 6.610938 2.941215 37 H 4.841142 2.748980 2.732813 4.582349 2.163244 38 H 6.876657 5.071454 4.651079 2.677079 3.408694 39 H 6.199193 5.884778 4.639973 2.677483 3.408787 40 H 3.801947 4.041843 2.697929 4.590919 2.153224 41 H 4.909154 7.163327 6.304857 9.805512 6.936437 42 H 7.673691 10.104556 9.672997 13.980227 10.662061 43 H 6.561359 8.847658 8.731963 13.710703 9.943176 44 H 3.402879 5.176984 5.071654 10.005695 6.215559 45 H 2.592336 3.987370 3.630661 8.268728 4.597548 46 H 2.787569 4.828975 4.226594 8.623622 5.127133 47 H 2.701129 4.501040 4.415977 9.464815 5.605987 48 H 3.449793 5.728240 5.429633 10.283248 6.557591 21 22 23 24 25 21 C 0.000000 22 C 1.386047 0.000000 23 C 2.414373 1.403927 0.000000 24 C 2.790600 2.427893 1.402588 0.000000 25 C 2.415937 2.790988 2.414561 1.387327 0.000000 26 C 8.092089 9.139236 9.103000 7.996758 6.782048 27 C 8.738183 9.650352 9.414030 8.195884 7.108027 28 C 10.117257 11.028398 10.764726 9.522036 8.458785 29 C 10.900187 11.910530 11.769624 10.577362 9.432645 30 C 10.399779 11.511362 11.532991 10.433246 9.198069 31 C 9.052221 10.188366 10.273258 9.227235 7.960285 32 H 8.086950 8.583441 8.401871 7.690205 7.138702 33 H 9.230787 10.215161 10.296343 9.396062 8.320629 34 H 5.143676 6.043370 5.903099 4.796200 3.606146 35 H 6.812783 8.086417 8.423063 7.567952 6.190695 36 H 2.937611 4.257281 5.279710 5.289071 4.291818 37 H 1.082793 2.130502 3.389152 3.873170 3.403146 38 H 2.145281 1.082662 2.159053 3.409116 3.873625 39 H 3.873369 3.409373 2.157815 1.082771 2.146455 40 H 3.397110 3.872608 3.393661 2.139492 1.081625 41 H 8.280492 9.078164 8.713128 7.446769 6.460653 42 H 11.972809 12.971253 12.799767 11.585848 10.463586 43 H 11.139616 12.303348 12.405490 11.348546 10.080104 44 H 7.173750 8.346665 8.680548 7.910502 6.663885 45 H 5.526041 6.638736 6.958243 6.247973 5.052666 46 H 6.486402 7.476347 7.357667 6.197753 4.965889 47 H 6.807770 7.965462 8.121364 7.152408 5.838822 48 H 7.864437 8.970755 8.975849 7.862509 6.577771 26 27 28 29 30 26 C 0.000000 27 C 1.398723 0.000000 28 C 2.409603 1.384331 0.000000 29 C 2.836342 2.432847 1.384509 0.000000 30 C 2.450374 2.787848 2.377517 1.392040 0.000000 31 C 1.395991 2.376523 2.713249 2.394795 1.384556 32 H 5.739634 5.767862 6.594143 7.337289 7.316235 33 H 3.143362 3.654618 4.069074 4.084057 3.620762 34 H 3.209695 3.611931 4.993726 5.889355 5.654278 35 H 2.798794 4.083613 5.045145 5.114021 4.157030 36 H 7.342423 8.345579 9.631556 10.079376 9.274582 37 H 8.390063 9.178019 10.546913 11.219307 10.594950 38 H 10.112407 10.668917 12.050594 12.905317 12.460905 39 H 8.221137 8.236787 9.506612 10.650745 10.647533 40 H 5.970683 6.181670 7.506440 8.525201 8.380636 41 H 2.150319 1.080325 2.142858 3.403290 3.867990 42 H 3.918370 3.407904 2.148948 1.082213 2.164040 43 H 3.415673 3.869823 3.373719 2.162254 1.082481 44 H 2.777367 4.028735 4.976060 5.052155 4.120341 45 H 3.477472 4.499133 5.727884 6.170207 5.472761 46 H 3.339914 3.682913 4.733484 5.416247 5.187631 47 H 4.010682 4.753407 5.645371 5.942513 5.365158 48 H 2.666379 3.227728 3.940447 4.214060 3.791866 31 32 33 34 35 31 C 0.000000 32 H 6.564470 0.000000 33 H 3.114242 4.166435 0.000000 34 H 4.457611 5.159461 4.992131 0.000000 35 H 2.881434 7.157743 4.785276 3.490554 0.000000 36 H 7.918168 8.800499 8.627639 5.253072 5.202200 37 H 9.221910 8.476476 9.391341 5.661827 6.823258 38 H 11.120713 9.304698 11.049979 7.058636 8.949763 39 H 9.519617 7.805268 9.680518 5.087338 8.106656 40 H 7.203511 6.811325 7.735779 2.843555 5.658496 41 H 3.365511 5.450486 4.207469 3.167378 4.559633 42 H 3.387431 8.120802 4.852589 6.939719 6.120947 43 H 2.136563 8.088180 4.134818 6.577809 4.627391 44 H 2.870695 5.153430 2.732538 3.668911 2.534806 45 H 4.144437 4.592633 3.814654 2.580848 3.003062 46 H 4.226891 7.646552 6.282613 2.741943 3.064970 47 H 4.394461 8.733350 6.821313 3.941813 2.494491 48 H 3.011510 8.033987 5.712149 3.798943 2.477846 36 37 38 39 40 36 H 0.000000 37 H 2.324692 0.000000 38 H 4.715480 2.451886 0.000000 39 H 6.299623 4.955910 4.304431 0.000000 40 H 4.765413 4.300574 4.955249 2.466039 0.000000 41 H 8.237592 8.829023 10.117124 7.389028 5.493573 42 H 11.139869 12.299334 13.972074 11.616711 9.534825 43 H 9.794246 11.254136 13.223437 11.613081 9.301502 44 H 6.061115 7.168560 9.145054 8.432960 6.230604 45 H 4.886069 5.607453 7.445252 6.822983 4.748202 46 H 5.836989 6.920598 8.498980 6.420221 4.090486 47 H 5.388913 6.994837 8.892548 7.566679 5.184877 48 H 6.720765 8.142189 9.956410 8.126721 5.746660 41 42 43 44 45 41 H 0.000000 42 H 4.286732 0.000000 43 H 4.950090 2.519851 0.000000 44 H 4.504417 6.052911 4.601996 0.000000 45 H 4.567576 7.228621 6.129710 1.765031 0.000000 46 H 3.560059 6.361652 6.007674 4.798031 4.472318 47 H 4.951969 6.850058 5.925452 4.887333 4.843746 48 H 3.624889 5.106377 4.467562 4.401129 4.750794 46 47 48 46 H 0.000000 47 H 1.770801 0.000000 48 H 1.772278 1.767019 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2250866 0.0705243 0.0647947 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 3099.3116433891 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.39D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.chk" B after Tr= -0.027678 -0.002112 0.002471 Rot= 1.000000 -0.000027 -0.000412 0.000726 Ang= -0.10 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2058 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2794 375. Error on total polarization charges = 0.01315 SCF Done: E(RB3LYP) = -1795.81608275 A.U. after 13 cycles NFock= 13 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 -0.000156000 0.000474750 -0.000132762 2 9 -0.000169863 0.000072274 0.000213987 3 9 -0.000975318 0.000323864 0.000502107 4 8 -0.001162613 0.000287498 0.000213977 5 7 -0.000378475 -0.000953581 0.000732911 6 7 -0.000215964 -0.000610600 0.000269093 7 7 -0.000661083 -0.000215042 -0.000330810 8 7 -0.000151848 0.000418316 0.000396083 9 7 -0.000396495 0.000358084 -0.000416543 10 6 -0.000855918 0.000176323 -0.000612609 11 6 0.001244260 0.000953625 0.000203194 12 6 0.000807490 0.000099140 -0.000156220 13 6 0.000412624 -0.000124468 0.000100013 14 6 0.000410459 0.000079428 0.000129647 15 6 -0.000067922 -0.000140477 0.000170552 16 6 0.000052010 -0.000437344 -0.000303800 17 6 -0.000042020 -0.000081801 -0.000072576 18 6 0.000268130 -0.000078326 -0.000094413 19 6 0.000647683 -0.000632485 0.000762178 20 6 0.000196097 -0.000025068 0.000007374 21 6 0.000270828 -0.000233907 -0.000468422 22 6 0.000156295 0.000009652 -0.000654698 23 6 0.000126032 0.000012388 0.000041509 24 6 -0.000655750 0.000258485 0.000422009 25 6 -0.000354412 0.000187722 0.000157732 26 6 -0.000018700 -0.000033073 -0.000255518 27 6 -0.000000623 -0.000019399 0.000103795 28 6 0.001044869 -0.000308785 -0.000692433 29 6 0.000082387 -0.000051403 -0.000039247 30 6 -0.000011279 -0.000010765 0.000075933 31 6 0.000143131 0.000204434 0.000025138 32 1 -0.000042725 -0.000019254 -0.000026667 33 1 0.000057179 0.000052076 -0.000251810 34 1 0.000638514 -0.000191252 -0.000484828 35 1 -0.000171940 0.000277548 -0.000112891 36 1 0.000048193 -0.000023307 -0.000047483 37 1 -0.000086200 0.000125484 -0.000040356 38 1 0.000211214 -0.000096964 0.000051737 39 1 0.000061144 -0.000022714 0.000183320 40 1 -0.000158670 0.000132148 -0.000094303 41 1 0.000001125 0.000071385 0.000113503 42 1 0.000127980 -0.000063548 0.000046995 43 1 -0.000110857 0.000007789 0.000100245 44 1 -0.000233299 0.000195441 -0.000321489 45 1 0.000028996 -0.000214124 0.000462836 46 1 0.000091864 0.000096922 0.000008797 47 1 -0.000069229 -0.000195846 0.000012758 48 1 0.000018695 -0.000091240 0.000102455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244260 RMS 0.000357128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275451 RMS 0.000255792 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= -6.31D-05 DEPred=-1.16D-04 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.7703D-01 4.3889D-01 Trust test= 5.43D-01 RLast= 1.46D-01 DXMaxT set to 3.77D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00247 0.00390 0.00576 0.00711 Eigenvalues --- 0.01001 0.01076 0.01189 0.01413 0.01528 Eigenvalues --- 0.01611 0.01647 0.01709 0.01749 0.01761 Eigenvalues --- 0.01956 0.02051 0.02058 0.02117 0.02122 Eigenvalues --- 0.02144 0.02155 0.02158 0.02160 0.02188 Eigenvalues --- 0.02193 0.02196 0.02204 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02320 0.02431 Eigenvalues --- 0.02484 0.02512 0.02576 0.03990 0.04385 Eigenvalues --- 0.04784 0.05272 0.05356 0.05446 0.05585 Eigenvalues --- 0.05937 0.06361 0.07188 0.09708 0.12733 Eigenvalues --- 0.15402 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.16328 0.16765 Eigenvalues --- 0.17709 0.18552 0.19684 0.21826 0.22013 Eigenvalues --- 0.22292 0.22583 0.23128 0.23551 0.23710 Eigenvalues --- 0.23804 0.24294 0.24666 0.24951 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.25775 0.26466 0.27187 0.28286 0.28467 Eigenvalues --- 0.29365 0.30573 0.32271 0.32945 0.34575 Eigenvalues --- 0.34660 0.34749 0.34779 0.34949 0.35151 Eigenvalues --- 0.35364 0.35600 0.35639 0.35646 0.35677 Eigenvalues --- 0.35724 0.35780 0.35951 0.36132 0.36167 Eigenvalues --- 0.36254 0.38084 0.41133 0.41456 0.41911 Eigenvalues --- 0.42169 0.42740 0.43267 0.45167 0.45854 Eigenvalues --- 0.46026 0.46405 0.46472 0.46835 0.46966 Eigenvalues --- 0.47895 0.48000 0.48192 0.48928 0.50540 Eigenvalues --- 0.50918 0.51271 0.53164 0.53528 0.58958 Eigenvalues --- 0.62188 0.64219 1.30651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.04195901D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36239 0.24617 0.44095 -0.04951 Iteration 1 RMS(Cart)= 0.03309942 RMS(Int)= 0.00010671 Iteration 2 RMS(Cart)= 0.00030917 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30908 -0.00001 0.00158 -0.00094 0.00064 3.30972 R2 3.26057 0.00020 0.00043 0.00017 0.00060 3.26116 R3 2.58551 0.00027 0.00027 0.00008 0.00035 2.58586 R4 2.56913 -0.00114 -0.00301 0.00066 -0.00235 2.56678 R5 2.67596 -0.00054 -0.00204 0.00048 -0.00157 2.67439 R6 1.84337 -0.00045 -0.00174 0.00064 -0.00110 1.84226 R7 2.57087 -0.00057 0.00014 -0.00073 -0.00059 2.57028 R8 2.54995 0.00085 0.00134 0.00018 0.00152 2.55147 R9 2.75154 -0.00105 -0.00206 -0.00000 -0.00206 2.74948 R10 2.49720 0.00006 -0.00003 0.00002 -0.00001 2.49718 R11 2.57423 -0.00016 -0.00012 -0.00009 -0.00021 2.57402 R12 2.50081 -0.00128 -0.00118 -0.00055 -0.00173 2.49908 R13 2.46126 -0.00019 -0.00080 0.00035 -0.00045 2.46081 R14 2.61627 -0.00036 -0.00035 -0.00007 -0.00042 2.61585 R15 2.18557 -0.00067 -0.00029 -0.00006 -0.00035 2.18522 R16 2.03977 -0.00005 0.00009 -0.00020 -0.00010 2.03966 R17 2.03794 0.00017 0.00029 -0.00000 0.00029 2.03823 R18 2.95337 -0.00045 0.00022 -0.00061 -0.00039 2.95298 R19 2.05801 0.00037 0.00023 0.00040 0.00064 2.05865 R20 2.05609 0.00050 0.00048 0.00011 0.00059 2.05669 R21 2.97958 -0.00041 -0.00106 0.00056 -0.00050 2.97909 R22 2.89677 -0.00012 0.00084 -0.00097 -0.00013 2.89664 R23 2.91459 0.00008 -0.00019 0.00021 0.00002 2.91461 R24 2.85592 -0.00039 -0.00095 0.00028 -0.00067 2.85525 R25 2.06117 0.00032 0.00041 0.00006 0.00047 2.06164 R26 2.06131 0.00002 -0.00007 0.00000 -0.00007 2.06124 R27 2.06306 0.00016 0.00007 0.00017 0.00025 2.06331 R28 2.06193 -0.00012 0.00005 -0.00012 -0.00006 2.06186 R29 2.59020 0.00012 0.00012 -0.00002 0.00011 2.59031 R30 2.03733 -0.00006 0.00002 -0.00010 -0.00009 2.03724 R31 2.78466 -0.00005 -0.00018 0.00013 -0.00004 2.78462 R32 2.70002 0.00050 0.00037 0.00032 0.00069 2.70071 R33 2.65473 -0.00047 -0.00038 -0.00025 -0.00063 2.65410 R34 2.65332 -0.00066 -0.00033 -0.00044 -0.00077 2.65255 R35 2.61925 0.00015 -0.00012 0.00022 0.00011 2.61935 R36 2.04618 0.00011 0.00022 0.00001 0.00023 2.04641 R37 2.65304 -0.00047 -0.00014 -0.00041 -0.00055 2.65249 R38 2.04593 0.00002 0.00014 -0.00006 0.00008 2.04602 R39 2.65051 -0.00037 -0.00019 -0.00027 -0.00046 2.65005 R40 2.62167 0.00023 -0.00014 0.00030 0.00016 2.62183 R41 2.04614 -0.00001 0.00014 -0.00010 0.00004 2.04618 R42 2.04398 0.00007 0.00011 -0.00001 0.00010 2.04408 R43 2.64320 -0.00006 0.00008 -0.00017 -0.00010 2.64311 R44 2.63804 -0.00013 -0.00006 -0.00005 -0.00011 2.63793 R45 2.61601 0.00008 0.00049 -0.00023 0.00026 2.61626 R46 2.04152 0.00001 -0.00004 0.00010 0.00005 2.04157 R47 2.61634 -0.00003 0.00045 -0.00024 0.00021 2.61655 R48 2.63057 0.00029 -0.00018 0.00037 0.00018 2.63076 R49 2.04509 -0.00005 0.00007 -0.00009 -0.00002 2.04506 R50 2.61643 -0.00009 -0.00001 -0.00005 -0.00006 2.61637 R51 2.04559 0.00004 0.00007 0.00001 0.00008 2.04567 A1 1.55955 -0.00023 -0.00056 0.00002 -0.00054 1.55901 A2 1.87281 0.00125 0.00276 0.00068 0.00343 1.87624 A3 1.90604 0.00019 -0.00113 0.00141 0.00029 1.90632 A4 2.11253 -0.00030 -0.00106 -0.00048 -0.00154 2.11100 A5 2.26462 0.00011 0.00218 -0.00093 0.00125 2.26587 A6 1.79473 -0.00070 0.00153 -0.00279 -0.00126 1.79346 A7 1.79288 -0.00025 0.00162 -0.00224 -0.00062 1.79226 A8 1.96784 0.00012 -0.00039 0.00062 0.00022 1.96807 A9 2.00288 0.00069 -0.00171 0.00315 0.00145 2.00433 A10 2.12582 -0.00035 0.00097 -0.00169 -0.00072 2.12511 A11 2.15445 -0.00034 0.00074 -0.00146 -0.00072 2.15373 A12 1.92825 0.00007 -0.00031 0.00047 0.00015 1.92840 A13 2.14969 0.00011 -0.00057 0.00072 0.00016 2.14984 A14 2.20518 -0.00018 0.00090 -0.00119 -0.00029 2.20489 A15 1.98762 0.00011 -0.00131 0.00115 -0.00016 1.98746 A16 1.89502 0.00004 0.00151 -0.00046 0.00105 1.89608 A17 1.85175 -0.00008 0.00017 -0.00102 -0.00086 1.85090 A18 1.92780 -0.00014 -0.00139 0.00045 -0.00094 1.92687 A19 1.90728 -0.00004 0.00096 -0.00088 0.00008 1.90735 A20 1.89079 0.00012 0.00019 0.00071 0.00090 1.89169 A21 1.91561 0.00035 0.00164 -0.00058 0.00106 1.91667 A22 1.92610 0.00007 -0.00298 0.00269 -0.00029 1.92581 A23 1.86499 -0.00032 0.00086 -0.00171 -0.00085 1.86414 A24 1.90149 -0.00061 -0.00034 -0.00010 -0.00044 1.90105 A25 1.92471 0.00002 -0.00054 -0.00001 -0.00055 1.92416 A26 1.93088 0.00051 0.00137 -0.00030 0.00107 1.93195 A27 1.95910 0.00033 -0.00101 0.00096 -0.00005 1.95905 A28 1.93833 -0.00042 -0.00357 0.00214 -0.00142 1.93691 A29 1.87820 -0.00002 0.00165 -0.00126 0.00038 1.87858 A30 1.91439 0.00005 0.00048 -0.00069 -0.00020 1.91419 A31 1.89107 0.00006 0.00183 -0.00043 0.00141 1.89248 A32 1.88010 -0.00001 0.00084 -0.00087 -0.00003 1.88007 A33 1.93559 -0.00020 -0.00115 0.00010 -0.00105 1.93454 A34 1.91879 0.00018 0.00082 0.00023 0.00105 1.91984 A35 1.93271 0.00009 0.00012 -0.00006 0.00006 1.93276 A36 1.89294 0.00000 0.00031 -0.00013 0.00018 1.89312 A37 1.89602 -0.00000 -0.00032 -0.00018 -0.00050 1.89552 A38 1.88661 -0.00006 0.00025 0.00003 0.00027 1.88688 A39 1.97847 0.00014 0.00045 -0.00021 0.00024 1.97871 A40 2.13317 -0.00020 -0.00095 0.00026 -0.00067 2.13250 A41 2.17112 0.00006 0.00068 -0.00010 0.00059 2.17171 A42 1.93057 0.00010 -0.00018 0.00041 0.00023 1.93080 A43 2.10244 -0.00002 0.00076 -0.00040 0.00036 2.10280 A44 2.24993 -0.00008 -0.00059 0.00002 -0.00057 2.24935 A45 1.98826 -0.00013 0.00069 -0.00084 -0.00015 1.98811 A46 2.09029 -0.00015 -0.00070 0.00041 -0.00029 2.08999 A47 2.20452 0.00028 0.00001 0.00043 0.00044 2.20495 A48 2.11461 0.00027 0.00048 0.00015 0.00063 2.11524 A49 2.09764 -0.00005 -0.00040 0.00029 -0.00012 2.09752 A50 2.07094 -0.00022 -0.00008 -0.00043 -0.00051 2.07042 A51 2.11068 0.00013 -0.00000 0.00026 0.00025 2.11093 A52 2.09915 -0.00017 -0.00036 -0.00024 -0.00060 2.09855 A53 2.07324 0.00003 0.00036 -0.00002 0.00033 2.07357 A54 2.09177 0.00027 0.00046 0.00025 0.00072 2.09249 A55 2.09760 0.00011 0.00046 0.00017 0.00064 2.09824 A56 2.09377 -0.00038 -0.00093 -0.00043 -0.00136 2.09241 A57 2.09543 0.00021 0.00027 0.00025 0.00051 2.09594 A58 2.09709 0.00036 0.00059 0.00032 0.00091 2.09800 A59 2.09067 -0.00057 -0.00086 -0.00057 -0.00143 2.08924 A60 2.09212 0.00038 0.00066 0.00037 0.00104 2.09316 A61 2.09357 -0.00039 -0.00090 -0.00043 -0.00133 2.09225 A62 2.09749 0.00000 0.00024 0.00005 0.00029 2.09778 A63 2.11015 0.00000 -0.00019 0.00012 -0.00008 2.11007 A64 2.08543 -0.00022 -0.00078 -0.00012 -0.00090 2.08453 A65 2.08759 0.00022 0.00097 0.00000 0.00098 2.08856 A66 2.09981 -0.00002 0.00046 -0.00080 -0.00034 2.09947 A67 2.14999 -0.00022 -0.00062 0.00039 -0.00023 2.14976 A68 2.03335 0.00024 0.00015 0.00040 0.00054 2.03389 A69 2.09353 -0.00006 0.00044 -0.00034 0.00010 2.09363 A70 2.09030 -0.00007 -0.00073 0.00014 -0.00059 2.08971 A71 2.09936 0.00013 0.00028 0.00020 0.00049 2.09984 A72 2.06557 0.00016 0.00099 -0.00025 0.00074 2.06630 A73 2.07156 -0.00005 0.00014 -0.00013 0.00001 2.07156 A74 2.14606 -0.00011 -0.00113 0.00038 -0.00074 2.14532 A75 2.05606 0.00007 0.00080 -0.00022 0.00058 2.05665 A76 2.10661 -0.00018 -0.00137 0.00023 -0.00114 2.10547 A77 2.12051 0.00011 0.00057 -0.00001 0.00056 2.12107 A78 2.08035 -0.00002 -0.00010 0.00005 -0.00005 2.08029 A79 2.11713 0.00016 0.00075 0.00000 0.00075 2.11788 A80 2.08571 -0.00013 -0.00065 -0.00005 -0.00069 2.08501 A81 2.08304 -0.00005 0.00018 0.00005 0.00024 2.08327 A82 2.04313 0.00018 -0.00002 0.00021 0.00020 2.04332 A83 2.15702 -0.00013 -0.00017 -0.00027 -0.00043 2.15659 A84 3.13993 0.00005 0.00025 0.00117 0.00143 3.14135 A85 3.14561 -0.00013 -0.00177 -0.00057 -0.00234 3.14327 D1 0.00298 -0.00019 -0.00282 -0.00111 -0.00392 -0.00094 D2 3.11460 0.00005 0.00543 -0.00302 0.00241 3.11702 D3 0.00488 0.00015 0.00164 0.00128 0.00292 0.00780 D4 -3.11445 0.00007 0.00194 0.00016 0.00210 -3.11236 D5 1.29019 -0.00009 -0.01549 0.00517 -0.01032 1.27988 D6 -0.80566 0.00040 -0.01424 0.00397 -0.01027 -0.81593 D7 -2.90598 -0.00006 -0.01472 0.00384 -0.01088 -2.91686 D8 -0.00375 0.00005 0.00087 0.00008 0.00094 -0.00281 D9 3.13907 0.00005 -0.00222 0.00203 -0.00019 3.13887 D10 0.00252 -0.00001 -0.00043 -0.00016 -0.00059 0.00192 D11 -3.12710 -0.00009 -0.00254 0.00027 -0.00227 -3.12937 D12 -3.14044 -0.00002 0.00301 -0.00234 0.00067 -3.13977 D13 0.01313 -0.00009 0.00091 -0.00191 -0.00100 0.01213 D14 -1.64476 -0.00001 -0.00486 0.00307 -0.00179 -1.64655 D15 2.48285 0.00007 -0.00328 0.00203 -0.00125 2.48160 D16 0.45380 -0.00005 -0.00433 0.00196 -0.00237 0.45143 D17 1.49833 -0.00001 -0.00866 0.00547 -0.00318 1.49515 D18 -0.65724 0.00007 -0.00708 0.00443 -0.00265 -0.65989 D19 -2.68629 -0.00005 -0.00813 0.00437 -0.00376 -2.69006 D20 0.00390 -0.00007 -0.00105 0.00004 -0.00101 0.00289 D21 3.13746 0.00001 -0.00035 0.00030 -0.00005 3.13741 D22 -0.00247 0.00006 0.00081 -0.00014 0.00067 -0.00180 D23 -3.13588 -0.00002 0.00009 -0.00040 -0.00031 -3.13619 D24 -0.00012 -0.00002 -0.00019 0.00017 -0.00002 -0.00015 D25 3.12902 0.00006 0.00198 -0.00026 0.00172 3.13074 D26 -0.01002 0.00017 0.00319 0.00061 0.00380 -0.00622 D27 -3.12089 -0.00006 -0.00524 0.00256 -0.00267 -3.12356 D28 0.01408 -0.00006 -0.00191 0.00041 -0.00150 0.01258 D29 3.13988 -0.00006 -0.00174 -0.00010 -0.00184 3.13804 D30 0.93906 -0.00012 0.00328 -0.01297 -0.00969 0.92937 D31 3.04983 -0.00020 0.00042 -0.01009 -0.00967 3.04016 D32 -1.11104 0.00006 0.00156 -0.01053 -0.00897 -1.12000 D33 3.07673 -0.00009 0.00325 -0.01239 -0.00914 3.06760 D34 -1.09568 -0.00017 0.00040 -0.00951 -0.00912 -1.10480 D35 1.02664 0.00008 0.00154 -0.00995 -0.00842 1.01822 D36 -1.12798 -0.00005 0.00324 -0.01180 -0.00855 -1.13654 D37 0.98279 -0.00013 0.00039 -0.00892 -0.00853 0.97425 D38 3.10511 0.00013 0.00153 -0.00936 -0.00783 3.09728 D39 -1.10363 0.00040 0.02036 0.00474 0.02510 -1.07852 D40 1.04657 0.00040 0.01764 0.00613 0.02376 1.07033 D41 3.10039 0.00014 0.01764 0.00551 0.02315 3.12354 D42 3.07523 0.00031 0.02039 0.00386 0.02425 3.09948 D43 -1.05776 0.00032 0.01766 0.00525 0.02291 -1.03485 D44 0.99606 0.00006 0.01766 0.00464 0.02230 1.01836 D45 0.95666 0.00036 0.02041 0.00413 0.02454 0.98120 D46 3.10686 0.00037 0.01768 0.00552 0.02320 3.13005 D47 -1.12250 0.00011 0.01768 0.00490 0.02259 -1.09992 D48 -0.01892 -0.00000 -0.00075 0.01001 0.00926 -0.00967 D49 3.13089 0.00010 0.00012 0.01259 0.01271 -3.13959 D50 2.06221 0.00023 0.00143 0.00829 0.00973 2.07194 D51 -1.07116 0.00033 0.00230 0.01087 0.01318 -1.05798 D52 -2.11618 -0.00018 0.00155 0.00797 0.00952 -2.10666 D53 1.03363 -0.00009 0.00242 0.01054 0.01297 1.04660 D54 1.03809 -0.00022 -0.00549 -0.00044 -0.00593 1.03216 D55 3.13138 -0.00023 -0.00531 -0.00038 -0.00569 3.12569 D56 -1.06823 -0.00013 -0.00440 -0.00024 -0.00464 -1.07287 D57 -1.12550 0.00005 -0.00054 -0.00338 -0.00392 -1.12941 D58 0.96779 0.00004 -0.00035 -0.00332 -0.00368 0.96411 D59 3.05137 0.00013 0.00055 -0.00318 -0.00263 3.04874 D60 3.10969 0.00000 -0.00287 -0.00170 -0.00457 3.10512 D61 -1.08021 -0.00001 -0.00269 -0.00165 -0.00433 -1.08454 D62 1.00338 0.00008 -0.00178 -0.00150 -0.00328 1.00009 D63 2.33961 -0.00023 0.00096 -0.00546 -0.00450 2.33511 D64 -0.83533 0.00003 0.01012 -0.00759 0.00254 -0.83279 D65 -1.76791 -0.00006 -0.00248 -0.00322 -0.00570 -1.77360 D66 1.34034 0.00020 0.00669 -0.00535 0.00134 1.34168 D67 0.28694 0.00003 0.00047 -0.00461 -0.00414 0.28280 D68 -2.88800 0.00029 0.00963 -0.00674 0.00290 -2.88510 D69 -0.01150 -0.00008 -0.00027 -0.00123 -0.00150 -0.01300 D70 -3.13608 -0.00008 -0.00044 -0.00069 -0.00113 -3.13720 D71 3.10543 0.00001 -0.00058 0.00001 -0.00057 3.10486 D72 -0.01914 0.00001 -0.00075 0.00055 -0.00020 -0.01934 D73 2.85778 0.00003 -0.00432 0.00310 -0.00123 2.85656 D74 -0.28707 0.00004 -0.00443 0.00314 -0.00129 -0.28836 D75 -0.30173 0.00003 -0.00413 0.00251 -0.00162 -0.30335 D76 2.83660 0.00003 -0.00424 0.00256 -0.00168 2.83492 D77 3.12717 0.00000 -0.00072 0.00035 -0.00037 3.12681 D78 -0.03080 -0.00003 -0.00155 0.00005 -0.00149 -0.03230 D79 -0.01121 -0.00000 -0.00061 0.00031 -0.00030 -0.01151 D80 3.11400 -0.00004 -0.00144 0.00001 -0.00143 3.11257 D81 -3.12937 0.00001 0.00071 -0.00018 0.00053 -3.12884 D82 0.00465 0.00002 0.00096 -0.00016 0.00080 0.00546 D83 0.00904 0.00001 0.00060 -0.00013 0.00047 0.00951 D84 -3.14012 0.00002 0.00086 -0.00012 0.00074 -3.13938 D85 0.00596 -0.00001 0.00010 -0.00027 -0.00017 0.00579 D86 3.13844 -0.00002 -0.00015 -0.00031 -0.00046 3.13798 D87 -3.11949 0.00003 0.00092 0.00003 0.00095 -3.11854 D88 0.01299 0.00002 0.00067 -0.00001 0.00066 0.01365 D89 3.14069 0.00001 0.00047 -0.00011 0.00036 3.14105 D90 0.00162 0.00002 0.00042 0.00006 0.00048 0.00211 D91 0.00819 0.00002 0.00071 -0.00008 0.00063 0.00883 D92 -3.13087 0.00002 0.00066 0.00009 0.00076 -3.13011 D93 3.14037 -0.00000 -0.00047 0.00028 -0.00019 3.14018 D94 0.00136 -0.00002 -0.00062 0.00000 -0.00062 0.00075 D95 -0.00375 -0.00001 -0.00043 0.00011 -0.00032 -0.00407 D96 3.14043 -0.00002 -0.00057 -0.00017 -0.00074 3.13969 D97 -0.00167 -0.00001 -0.00009 -0.00007 -0.00016 -0.00183 D98 -3.13569 -0.00002 -0.00034 -0.00009 -0.00043 -3.13611 D99 3.13733 0.00001 0.00006 0.00020 0.00026 3.13759 D100 0.00331 0.00000 -0.00019 0.00019 -0.00000 0.00331 D101 -3.13352 0.00003 0.00040 0.00086 0.00125 -3.13227 D102 0.00854 0.00001 -0.00063 0.00127 0.00063 0.00917 D103 0.00038 -0.00007 -0.00042 -0.00155 -0.00198 -0.00160 D104 -3.14074 -0.00008 -0.00145 -0.00115 -0.00260 3.13984 D105 -0.00640 -0.00002 -0.00157 0.00067 -0.00090 -0.00731 D106 3.13413 -0.00003 -0.00078 -0.00085 -0.00163 3.13251 D107 -3.14006 0.00007 -0.00073 0.00316 0.00243 -3.13763 D108 0.00048 0.00007 0.00006 0.00164 0.00170 0.00218 D109 3.14086 0.00003 0.00036 0.00064 0.00100 -3.14132 D110 -0.00087 0.00003 0.00064 0.00042 0.00107 0.00020 D111 -0.00120 0.00005 0.00140 0.00023 0.00162 0.00043 D112 3.14025 0.00004 0.00168 0.00001 0.00169 -3.14124 D113 -3.14126 0.00001 -0.00018 0.00052 0.00034 -3.14092 D114 0.00007 -0.00001 -0.00015 -0.00027 -0.00042 -0.00035 D115 0.00048 0.00002 -0.00046 0.00073 0.00027 0.00075 D116 -3.14138 -0.00001 -0.00043 -0.00006 -0.00049 3.14131 D117 0.00037 -0.00002 0.00008 -0.00068 -0.00059 -0.00022 D118 -3.14074 -0.00002 0.00039 -0.00111 -0.00072 -3.14146 D119 -3.14095 0.00001 0.00005 0.00012 0.00017 -3.14078 D120 0.00112 0.00000 0.00035 -0.00031 0.00005 0.00117 D121 3.13970 -0.00003 0.00089 -0.00202 -0.00113 3.13857 D122 -0.00086 -0.00002 0.00011 -0.00053 -0.00042 -0.00129 D123 -0.00237 -0.00003 0.00059 -0.00160 -0.00101 -0.00337 D124 3.14026 -0.00002 -0.00019 -0.00011 -0.00030 3.13996 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.126175 0.001800 NO RMS Displacement 0.033141 0.001200 NO Predicted change in Energy=-5.244661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944234 8.023073 6.729439 2 9 0 -2.003828 10.816749 2.744724 3 9 0 2.393177 9.316613 -0.085856 4 8 0 1.117784 8.451818 4.457963 5 7 0 1.110206 11.273713 5.077237 6 7 0 2.091923 11.087639 6.000046 7 7 0 2.661681 12.741459 4.566833 8 7 0 -0.475214 7.368086 6.511120 9 7 0 3.726285 4.083315 11.988359 10 6 0 2.995430 11.986251 5.650174 11 6 0 1.473148 12.265314 4.235822 12 6 0 -0.099226 10.465162 5.097922 13 6 0 -0.038839 9.212945 4.165091 14 6 0 -1.336422 8.345990 4.388486 15 6 0 -1.384376 7.116408 3.458617 16 6 0 -1.447785 7.899969 5.827785 17 6 0 -2.160453 7.304768 8.088807 18 6 0 -0.849175 7.028974 7.800034 19 6 0 2.957541 4.584245 11.284592 20 6 0 0.133286 6.410550 8.707606 21 6 0 -0.086422 6.362770 10.093981 22 6 0 0.833029 5.764331 10.941189 23 6 0 2.006346 5.201734 10.414867 24 6 0 2.241740 5.251401 9.033313 25 6 0 1.313637 5.850766 8.194091 26 6 0 0.076208 9.648086 2.699826 27 6 0 1.193122 9.283152 1.941137 28 6 0 1.295152 9.689291 0.621520 29 6 0 0.328787 10.456758 -0.006420 30 6 0 -0.788756 10.829373 0.735403 31 6 0 -0.889379 10.423114 2.055150 32 1 0 3.919279 12.105131 6.195476 33 1 0 0.852345 12.605785 3.422172 34 1 0 0.964006 8.000154 5.308111 35 1 0 -2.198097 8.978147 4.169133 36 1 0 -2.707963 7.113240 8.997524 37 1 0 -0.975235 6.810371 10.521029 38 1 0 0.653358 5.737092 12.008534 39 1 0 3.146772 4.819850 8.624505 40 1 0 1.497109 5.882181 7.128547 41 1 0 1.973007 8.684767 2.389333 42 1 0 0.446502 10.753910 -1.040345 43 1 0 -1.578642 11.428830 0.301135 44 1 0 -0.945237 11.097325 4.830702 45 1 0 -0.225967 10.139694 6.128706 46 1 0 -0.517810 6.473896 3.619859 47 1 0 -2.287409 6.534868 3.654800 48 1 0 -1.399751 7.423951 2.411879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956506 0.000000 3 F 8.752683 5.440243 0.000000 4 O 4.673694 4.274641 4.797999 0.000000 5 N 5.452973 3.917480 5.668667 2.889056 0.000000 6 N 5.940241 5.238863 6.345509 3.205388 1.360135 7 N 7.639785 5.365777 5.783527 4.560317 2.195875 8 N 2.563734 5.330637 7.452820 2.815595 4.452359 9 N 9.363427 12.791331 13.226914 9.088177 10.310640 10 C 7.221579 5.899318 6.355448 4.176019 2.095241 11 C 6.612715 4.051059 5.312080 3.836454 1.350177 12 C 4.088975 3.047731 5.865389 2.438076 1.454960 13 C 4.053764 2.907029 4.898571 1.415226 2.529640 14 C 2.858216 3.041717 5.905231 2.457469 3.877103 15 C 3.735436 3.819148 5.627974 3.007128 5.111365 16 C 1.751427 4.280428 7.192428 2.960252 4.299859 17 C 1.725734 6.396701 9.571217 5.024499 5.959806 18 C 2.554149 6.421576 8.827990 4.130721 5.410232 19 C 8.210110 11.678555 12.328864 8.058889 9.310900 20 C 3.998063 7.716076 9.532958 4.816168 6.146894 21 C 4.716337 8.804883 10.885893 6.130165 7.121586 22 C 6.091672 10.037765 11.689674 7.023951 8.050841 23 C 6.786057 10.317024 11.284815 6.843777 8.134019 24 C 6.315404 9.409799 9.985395 5.695592 7.293774 25 C 4.999359 8.084687 9.040742 4.556586 6.258155 26 C 5.291646 2.386282 3.638440 2.367907 3.060049 27 C 6.452391 3.635679 2.355834 2.651642 3.715418 28 C 7.619407 4.081964 1.358282 4.034985 4.732654 29 C 7.874471 3.624843 2.359649 4.957118 5.207841 30 C 6.960595 2.348176 3.617679 4.810937 4.759729 31 C 5.641950 1.368378 4.072275 3.699759 3.722213 32 H 8.003507 6.975014 7.039882 4.920774 3.135698 33 H 6.808324 3.437632 5.049662 4.289378 2.140129 34 H 4.158731 4.828271 5.733277 0.974884 3.284944 35 H 2.832676 2.333911 6.268914 3.369794 4.127850 36 H 2.455164 7.301322 10.648205 6.085700 6.874344 37 H 4.441143 8.807951 11.407605 6.620864 7.342026 38 H 6.785073 10.894115 12.732408 8.037198 8.882891 39 H 7.138086 9.852072 9.831540 5.887959 7.640880 40 H 4.946538 7.471575 8.040266 3.725445 5.781537 41 H 6.591936 4.526242 2.588886 2.250534 3.830391 42 H 8.906409 4.509414 2.601234 5.998470 6.175396 43 H 7.401833 2.554712 4.515149 5.780358 5.483167 44 H 4.129433 2.355981 6.203909 3.375455 2.077676 45 H 3.497133 3.882079 6.793979 2.728730 2.043757 46 H 4.237567 4.672739 5.503381 2.699956 5.273768 47 H 3.478445 4.386703 6.605944 3.989374 6.001980 48 H 4.624468 3.462192 4.920076 3.403080 5.312690 6 7 8 9 10 6 N 0.000000 7 N 2.261381 0.000000 8 N 4.548238 6.518704 0.000000 9 N 9.359038 11.453204 7.644767 0.000000 10 C 1.321453 1.362114 5.840723 10.156926 0.000000 11 C 2.209589 1.322457 5.740726 11.494501 2.096570 12 C 2.449988 3.617484 3.424964 10.141037 3.492219 13 C 3.379598 4.461459 3.016253 10.084284 4.370753 14 C 4.676250 5.944475 2.490693 10.077672 5.797266 15 C 5.857831 7.017116 3.194948 10.395913 6.906590 16 C 4.766597 6.474391 1.302206 8.904522 6.039156 17 C 6.062652 8.075574 2.309358 7.761311 7.378777 18 C 5.325672 7.443936 1.384248 6.866863 6.631552 19 C 8.424360 10.571469 6.505352 1.156368 9.302569 20 C 5.748243 7.976164 2.472185 5.393422 6.973392 21 C 6.620414 8.876323 3.741485 4.829215 7.801844 22 C 7.371385 9.625834 4.889687 3.506182 8.448852 23 C 7.358114 9.564330 5.107882 2.585523 8.349266 24 C 6.579121 8.730794 4.268917 3.507221 7.574423 25 C 5.731003 7.902902 2.886977 4.831276 6.851577 26 C 4.126363 4.442898 4.475314 11.426574 4.763761 27 C 4.531970 4.583757 5.228343 11.593183 4.930721 28 C 5.614158 5.171908 6.573400 12.905132 5.783972 29 C 6.291605 5.619332 7.257041 14.001375 6.437964 30 C 6.006786 5.499222 6.740751 13.875299 6.309786 31 C 4.989184 4.928824 5.418523 12.655672 5.518997 32 H 2.100646 2.153820 6.469219 9.896680 1.079344 33 H 3.238326 2.145310 6.223946 12.420612 3.152876 34 H 3.359097 5.090340 1.979419 8.221772 4.486943 35 H 5.119225 6.159393 3.323481 10.963484 6.181819 36 H 6.915174 8.952148 3.351465 7.715250 8.214602 37 H 6.938427 9.157369 4.079268 5.629759 8.141323 38 H 8.173112 10.415058 5.844260 3.489738 9.217702 39 H 6.876458 8.913580 4.907004 3.491967 7.760596 40 H 5.359487 7.414061 2.545425 5.641180 6.456796 41 H 4.338799 4.655376 4.971576 10.788357 4.751655 42 H 7.237810 6.348056 8.326944 15.000032 7.264898 43 H 6.787271 6.156258 7.501408 14.788173 7.060104 44 H 3.254504 3.972739 4.117275 11.056740 4.121963 45 H 2.507542 4.188930 2.808945 9.307822 3.743816 46 H 5.810561 7.091422 3.026679 9.682924 6.844786 47 H 6.738431 7.990436 3.483801 10.565171 7.849043 48 H 6.203977 7.029576 4.202579 11.364201 7.114685 11 12 13 14 15 11 C 0.000000 12 C 2.540890 0.000000 13 C 3.407061 1.562648 0.000000 14 C 4.824737 2.554377 1.576464 0.000000 15 C 5.939758 3.943740 2.589410 1.542345 0.000000 16 C 5.488391 2.988566 2.544325 1.510933 2.496187 17 C 7.256416 4.814784 4.851592 3.931355 4.698557 18 C 6.746558 4.435225 4.317313 3.689255 4.375156 19 C 10.530308 9.066637 9.005024 8.952380 9.301074 20 C 7.488013 5.433578 5.340177 4.955882 5.509394 21 C 8.461105 6.464549 6.578564 6.168333 6.802993 22 C 9.361328 7.557161 7.653012 7.369491 7.920472 23 C 9.399949 7.772195 7.702746 7.574807 7.971974 24 C 8.532387 6.939073 6.677908 6.629792 6.906823 25 C 7.539214 5.733681 5.419066 5.266078 5.595161 26 C 3.340749 2.539538 1.532835 2.557841 3.019680 27 C 3.773232 3.610069 2.543349 3.642304 3.693375 28 C 4.441932 4.752309 3.816194 4.787450 4.674261 29 C 4.751532 5.122262 4.368492 5.152035 5.108752 30 C 4.408069 4.431666 3.864967 4.451084 4.642927 31 C 3.705478 3.143973 2.576776 3.155748 3.626161 32 H 3.138384 4.476886 5.306025 6.709601 7.778592 33 H 1.078584 2.880259 3.585736 4.885726 5.927690 34 H 4.427258 2.692750 1.945007 2.501456 3.117135 35 H 4.928281 2.734798 2.171990 1.090973 2.152452 36 H 8.166968 5.766090 5.906386 4.964275 5.694856 37 H 8.674953 6.598104 6.859092 6.332192 7.080869 38 H 10.183554 8.406997 8.606991 8.296427 8.896963 39 H 8.803209 7.405595 7.023801 7.104685 7.245128 40 H 7.008053 5.260745 4.715421 4.648353 4.826454 41 H 4.059519 3.847130 2.734924 3.881199 3.856830 42 H 5.583573 6.169239 5.450385 6.200735 6.068295 43 H 5.049247 5.111408 4.712887 5.125331 5.348311 44 H 2.750757 1.089390 2.194422 2.813970 4.233576 45 H 3.314855 1.088352 2.179373 2.734749 4.196611 46 H 6.154985 4.276691 2.833563 2.183036 1.090759 47 H 6.878763 4.724188 3.533915 2.173208 1.091854 48 H 5.917694 4.260886 2.850672 2.182004 1.091091 16 17 18 19 20 16 C 0.000000 17 C 2.444255 0.000000 18 C 2.237573 1.370731 0.000000 19 C 7.757426 6.618773 5.710511 0.000000 20 C 3.607149 2.538460 1.473555 4.237058 0.000000 21 C 4.734629 3.034747 2.507551 3.721077 1.404489 22 C 5.992492 4.412478 3.781003 2.454400 2.428195 23 C 6.344510 5.214932 4.281373 1.429156 2.807904 24 C 5.559039 4.948506 3.772864 2.454735 2.428022 25 C 4.174216 3.767560 2.494235 3.722592 1.403668 26 C 3.893918 6.287680 5.807599 10.375104 6.824831 27 C 4.898328 7.276972 6.601437 10.606274 7.426991 28 C 6.150657 8.566653 7.950252 11.938431 8.802549 29 C 6.612967 9.036818 8.606859 12.995526 9.609593 30 C 5.911691 8.269036 8.022200 12.818804 9.161451 31 C 4.572839 6.909756 6.672743 11.579023 7.835923 32 H 6.828174 7.974417 7.147036 9.131690 7.285107 33 H 5.763877 7.678231 7.291205 11.427799 8.175194 34 H 2.469177 4.240057 3.231176 7.166655 3.843632 35 H 2.115789 4.262096 4.336163 9.824293 5.711886 36 H 3.500605 1.078061 2.212730 6.612445 2.941177 37 H 4.841184 2.750431 2.732671 4.583164 2.162678 38 H 6.877099 5.073401 4.651670 2.676268 3.408833 39 H 6.198284 5.884592 4.639782 2.677196 3.408567 40 H 3.799454 4.040250 2.696494 4.592407 2.152351 41 H 4.913317 7.174531 6.323136 9.844248 6.962558 42 H 7.674928 10.101200 9.680198 14.009788 10.676397 43 H 6.558495 8.831435 8.724927 13.713557 9.938944 44 H 3.386712 5.145434 5.037623 9.965168 6.177334 45 H 2.569000 3.952346 3.585848 8.220759 4.548220 46 H 2.788095 4.833231 4.229868 8.625368 5.129631 47 H 2.700062 4.502142 4.415385 9.461932 5.604112 48 H 3.449248 5.728908 5.430594 10.284695 6.558457 21 22 23 24 25 21 C 0.000000 22 C 1.386103 0.000000 23 C 2.414674 1.403639 0.000000 24 C 2.789354 2.426428 1.402344 0.000000 25 C 2.414931 2.790162 2.415147 1.387411 0.000000 26 C 8.092792 9.142013 9.111385 8.008335 6.792482 27 C 8.754126 9.670196 9.440519 8.225179 7.134089 28 C 10.134200 11.050540 10.796000 9.557676 8.489903 29 C 10.906477 11.921546 11.791213 10.605277 9.456927 30 C 10.393594 11.508384 11.540144 10.447631 9.210787 31 C 9.041788 10.180011 10.272920 9.232837 7.965314 32 H 8.013656 8.500145 8.313811 7.605332 7.064057 33 H 9.185290 10.165701 10.249364 9.354266 8.283374 34 H 5.166138 6.061982 5.915791 4.802643 3.615383 35 H 6.811989 8.085609 8.423053 7.567102 6.189755 36 H 2.939030 4.258640 5.280854 5.288410 4.290991 37 H 1.082915 2.130858 3.389514 3.872030 3.402119 38 H 2.145754 1.082705 2.157999 3.407462 3.872837 39 H 3.872144 3.407707 2.156803 1.082793 2.146725 40 H 3.395929 3.871837 3.394440 2.140208 1.081680 41 H 8.306294 9.108388 8.748818 7.483495 6.493192 42 H 11.980790 12.984701 12.825040 11.618050 10.491309 43 H 11.126164 12.292822 12.406307 11.358120 10.088550 44 H 7.131317 8.303078 8.640181 7.873601 6.628821 45 H 5.477958 6.589784 6.909257 6.198526 5.003108 46 H 6.489430 7.478644 7.359476 6.197991 4.966497 47 H 6.807130 7.963814 8.118626 7.147649 5.834440 48 H 7.865471 8.971553 8.977057 7.862812 6.578097 26 27 28 29 30 26 C 0.000000 27 C 1.398672 0.000000 28 C 2.409747 1.384468 0.000000 29 C 2.835756 2.432572 1.384620 0.000000 30 C 2.450012 2.787909 2.378114 1.392137 0.000000 31 C 1.395934 2.376830 2.714031 2.394814 1.384523 32 H 5.746810 5.787477 6.617500 7.353385 7.321580 33 H 3.141999 3.653695 4.067637 4.080157 3.614911 34 H 3.210454 3.610414 4.992693 5.889197 5.655644 35 H 2.789291 4.069073 5.029321 5.099674 4.147744 36 H 7.337442 8.349825 9.634232 10.073330 9.260435 37 H 8.386261 9.188632 10.556662 11.217121 10.580436 38 H 10.113408 10.687299 12.070455 12.912773 12.453694 39 H 8.236629 8.270745 9.549227 10.686844 10.669615 40 H 5.984528 6.210333 7.541637 8.555670 8.400725 41 H 2.149939 1.080354 2.143297 3.403387 3.868094 42 H 3.917760 3.407317 2.148351 1.082200 2.164449 43 H 3.415157 3.869912 3.374512 2.162823 1.082524 44 H 2.772053 4.026585 4.971833 5.042938 4.107038 45 H 3.477097 4.503688 5.731123 6.168311 5.466270 46 H 3.357797 3.692873 4.755590 5.452505 5.231030 47 H 4.023778 4.754345 5.655609 5.969107 5.404777 48 H 2.684799 3.225091 3.949640 4.246638 3.844578 31 32 33 34 35 31 C 0.000000 32 H 6.564653 0.000000 33 H 3.109085 4.165087 0.000000 34 H 4.459543 5.135356 4.978059 0.000000 35 H 2.875690 7.162847 4.798219 3.500376 0.000000 36 H 7.903105 8.757328 8.598163 5.280317 5.201077 37 H 9.204911 8.408398 9.344552 5.687772 6.822113 38 H 11.108946 9.220076 10.997461 7.079098 8.949382 39 H 9.531186 7.718307 9.641030 5.086971 8.106133 40 H 7.214898 6.742598 7.704530 2.843237 5.656650 41 H 3.365528 5.474813 4.206783 3.163233 4.544432 42 H 3.387639 8.138985 4.848527 6.939300 6.106219 43 H 2.136146 8.088743 4.127444 6.579566 4.620713 44 H 2.856811 5.151872 2.736916 3.669550 2.549166 45 H 4.136943 4.588078 3.817026 2.582061 3.013041 46 H 4.264117 7.617898 6.286213 2.715776 3.065345 47 H 4.430781 8.718132 6.838728 3.930929 2.498425 48 H 3.063121 8.032504 5.739689 3.782528 2.478068 36 37 38 39 40 36 H 0.000000 37 H 2.327045 0.000000 38 H 4.717885 2.452940 0.000000 39 H 6.298944 4.954787 4.302336 0.000000 40 H 4.763529 4.299180 4.954517 2.467351 0.000000 41 H 8.249204 8.850422 10.146886 7.429178 5.526402 42 H 11.133910 12.297895 13.981577 11.658210 9.569134 43 H 9.773786 11.231229 13.207608 11.631279 9.318752 44 H 6.028478 7.124514 9.099938 8.399058 6.200232 45 H 4.852819 5.562220 7.397871 6.775331 4.700541 46 H 5.841645 6.924493 8.502022 6.419620 4.089123 47 H 5.390370 6.995913 8.892099 7.561057 5.178369 48 H 6.721509 8.143402 9.957737 8.127050 5.745939 41 42 43 44 45 41 H 0.000000 42 H 4.286521 0.000000 43 H 4.950219 2.521169 0.000000 44 H 4.505204 6.043515 4.585639 0.000000 45 H 4.575500 7.226671 6.119820 1.766132 0.000000 46 H 3.550537 6.400463 6.057282 4.798430 4.451691 47 H 4.937065 6.878879 5.974972 4.898999 4.833686 48 H 3.600786 5.139565 4.530596 4.421647 4.750561 46 47 48 46 H 0.000000 47 H 1.770993 0.000000 48 H 1.771903 1.767274 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): 0.2264078 0.0706635 0.0648012 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 3100.6977222723 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.chk" B after Tr= -0.005763 0.000929 0.001735 Rot= 1.000000 0.000089 -0.000108 0.000024 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2856 2404. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2214 1165. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81612995 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 -0.000038097 0.000071511 -0.000072794 2 9 -0.000154501 -0.000112697 0.000037116 3 9 -0.000305313 0.000107745 0.000157637 4 8 -0.000501556 -0.000236828 0.000486668 5 7 -0.000269281 -0.000477429 0.000129245 6 7 -0.000064795 -0.000026538 -0.000078033 7 7 -0.000216016 -0.000174018 0.000031243 8 7 0.000058709 0.000007461 -0.000188765 9 7 -0.000208504 0.000116759 -0.000137967 10 6 0.000022680 0.000126055 -0.000104699 11 6 0.000237252 0.000284065 0.000099629 12 6 0.000263321 0.000112759 0.000064128 13 6 0.000006547 0.000083102 0.000082970 14 6 0.000277831 0.000075712 0.000030764 15 6 0.000004234 0.000008281 0.000054659 16 6 -0.000002811 -0.000132858 0.000050309 17 6 -0.000022313 0.000066794 0.000034207 18 6 0.000124613 -0.000059114 -0.000125530 19 6 0.000348379 -0.000197257 0.000229764 20 6 0.000071810 -0.000014357 -0.000015843 21 6 0.000104082 -0.000099546 -0.000164416 22 6 0.000033760 0.000015309 -0.000265218 23 6 0.000006837 -0.000013644 0.000047869 24 6 -0.000248305 0.000096165 0.000151135 25 6 -0.000120991 0.000079164 0.000071304 26 6 -0.000000066 -0.000065262 -0.000074893 27 6 0.000007962 -0.000092907 -0.000043617 28 6 0.000273999 -0.000084453 -0.000220380 29 6 0.000078850 -0.000018777 -0.000027520 30 6 -0.000020399 -0.000018094 0.000040288 31 6 0.000032777 0.000072543 -0.000029834 32 1 0.000014390 0.000003027 0.000009208 33 1 0.000025392 0.000012038 -0.000108079 34 1 0.000176948 0.000218855 -0.000207763 35 1 -0.000089764 0.000199918 -0.000122749 36 1 0.000006515 0.000013176 -0.000012070 37 1 -0.000035276 0.000044003 -0.000008460 38 1 0.000073548 -0.000036939 0.000024549 39 1 0.000027880 -0.000009432 0.000062692 40 1 -0.000050856 0.000044331 -0.000021840 41 1 -0.000002709 0.000064110 0.000038378 42 1 0.000041127 -0.000023503 0.000020491 43 1 -0.000041164 0.000003302 0.000035733 44 1 -0.000006927 0.000020921 -0.000073435 45 1 0.000045507 -0.000031162 0.000119256 46 1 0.000011244 0.000026143 -0.000008062 47 1 -0.000019592 -0.000058418 0.000003991 48 1 0.000043045 0.000009981 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501556 RMS 0.000133237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491650 RMS 0.000101831 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= -4.72D-05 DEPred=-5.24D-05 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 6.3409D-01 2.5688D-01 Trust test= 9.00D-01 RLast= 8.56D-02 DXMaxT set to 3.77D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00590 0.00711 0.00815 Eigenvalues --- 0.01000 0.01089 0.01227 0.01487 0.01570 Eigenvalues --- 0.01637 0.01687 0.01756 0.01761 0.01904 Eigenvalues --- 0.02024 0.02055 0.02065 0.02117 0.02123 Eigenvalues --- 0.02144 0.02156 0.02158 0.02158 0.02184 Eigenvalues --- 0.02188 0.02195 0.02201 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02318 0.02428 Eigenvalues --- 0.02478 0.02514 0.02832 0.04002 0.04382 Eigenvalues --- 0.04923 0.05307 0.05341 0.05457 0.05577 Eigenvalues --- 0.05926 0.06433 0.07480 0.09706 0.12825 Eigenvalues --- 0.15625 0.15910 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16168 0.16976 Eigenvalues --- 0.17447 0.18790 0.20518 0.21936 0.21999 Eigenvalues --- 0.22371 0.22640 0.22938 0.23521 0.23664 Eigenvalues --- 0.23877 0.23921 0.24576 0.24746 0.24982 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25217 Eigenvalues --- 0.25400 0.26242 0.26734 0.28317 0.28836 Eigenvalues --- 0.29400 0.30523 0.32172 0.34487 0.34618 Eigenvalues --- 0.34663 0.34721 0.34754 0.35005 0.35183 Eigenvalues --- 0.35537 0.35598 0.35645 0.35673 0.35678 Eigenvalues --- 0.35723 0.35780 0.35973 0.36112 0.36233 Eigenvalues --- 0.36532 0.37725 0.40942 0.41463 0.42163 Eigenvalues --- 0.42537 0.42749 0.43275 0.45027 0.45171 Eigenvalues --- 0.46152 0.46383 0.46427 0.46739 0.46959 Eigenvalues --- 0.47814 0.47913 0.48204 0.48907 0.50681 Eigenvalues --- 0.51121 0.51421 0.53176 0.53601 0.58452 Eigenvalues --- 0.61951 0.64310 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.08175855D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65651 0.26471 0.03651 -0.14662 0.18889 Iteration 1 RMS(Cart)= 0.01096670 RMS(Int)= 0.00002227 Iteration 2 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30972 -0.00007 0.00015 -0.00043 -0.00028 3.30944 R2 3.26116 0.00007 0.00015 0.00012 0.00027 3.26143 R3 2.58586 0.00011 0.00007 0.00014 0.00021 2.58607 R4 2.56678 -0.00036 -0.00050 -0.00010 -0.00059 2.56619 R5 2.67439 -0.00020 -0.00038 0.00001 -0.00037 2.67402 R6 1.84226 -0.00031 -0.00015 -0.00026 -0.00040 1.84186 R7 2.57028 -0.00008 -0.00018 -0.00013 -0.00031 2.56997 R8 2.55147 0.00021 0.00038 0.00010 0.00048 2.55194 R9 2.74948 -0.00034 -0.00028 -0.00066 -0.00094 2.74853 R10 2.49718 0.00006 -0.00003 0.00010 0.00007 2.49726 R11 2.57402 -0.00012 -0.00002 -0.00019 -0.00021 2.57381 R12 2.49908 -0.00024 -0.00043 -0.00019 -0.00061 2.49847 R13 2.46081 -0.00015 -0.00004 -0.00012 -0.00016 2.46065 R14 2.61585 -0.00016 -0.00001 -0.00032 -0.00033 2.61552 R15 2.18522 -0.00027 -0.00005 -0.00015 -0.00020 2.18501 R16 2.03966 0.00002 -0.00005 0.00004 -0.00002 2.03965 R17 2.03823 0.00007 0.00001 0.00018 0.00019 2.03842 R18 2.95298 -0.00008 0.00016 -0.00070 -0.00053 2.95244 R19 2.05865 0.00004 0.00007 0.00023 0.00030 2.05895 R20 2.05669 0.00012 -0.00002 0.00043 0.00041 2.05709 R21 2.97909 -0.00049 0.00039 -0.00172 -0.00132 2.97776 R22 2.89664 0.00001 -0.00020 0.00005 -0.00015 2.89649 R23 2.91461 -0.00002 -0.00002 0.00004 0.00002 2.91463 R24 2.85525 -0.00033 0.00019 -0.00102 -0.00083 2.85442 R25 2.06164 0.00021 0.00009 0.00036 0.00046 2.06210 R26 2.06124 -0.00001 -0.00004 0.00003 -0.00001 2.06123 R27 2.06331 0.00005 0.00004 0.00013 0.00017 2.06348 R28 2.06186 0.00000 0.00002 -0.00008 -0.00006 2.06181 R29 2.59031 0.00012 -0.00005 0.00025 0.00020 2.59051 R30 2.03724 -0.00002 -0.00002 -0.00004 -0.00006 2.03718 R31 2.78462 -0.00003 0.00004 -0.00009 -0.00005 2.78457 R32 2.70071 0.00018 0.00009 0.00039 0.00048 2.70119 R33 2.65410 -0.00017 -0.00009 -0.00031 -0.00041 2.65369 R34 2.65255 -0.00024 -0.00009 -0.00050 -0.00059 2.65196 R35 2.61935 0.00003 0.00001 0.00010 0.00012 2.61947 R36 2.04641 0.00004 0.00004 0.00008 0.00012 2.04653 R37 2.65249 -0.00016 -0.00008 -0.00034 -0.00042 2.65207 R38 2.04602 0.00001 0.00001 0.00001 0.00002 2.04604 R39 2.65005 -0.00014 -0.00007 -0.00027 -0.00034 2.64970 R40 2.62183 0.00007 0.00001 0.00019 0.00020 2.62202 R41 2.04618 0.00000 0.00001 -0.00002 -0.00001 2.04617 R42 2.04408 0.00001 0.00000 0.00005 0.00005 2.04413 R43 2.64311 0.00002 -0.00006 0.00005 -0.00001 2.64310 R44 2.63793 -0.00000 -0.00003 -0.00000 -0.00004 2.63790 R45 2.61626 0.00003 0.00005 -0.00002 0.00002 2.61629 R46 2.04157 -0.00002 0.00004 -0.00005 -0.00002 2.04156 R47 2.61655 -0.00004 0.00008 -0.00018 -0.00010 2.61646 R48 2.63076 0.00011 0.00001 0.00027 0.00027 2.63103 R49 2.04506 -0.00002 0.00000 -0.00007 -0.00007 2.04500 R50 2.61637 -0.00004 0.00000 -0.00009 -0.00008 2.61628 R51 2.04567 0.00002 0.00001 0.00004 0.00005 2.04572 A1 1.55901 -0.00016 0.00003 -0.00055 -0.00051 1.55849 A2 1.87624 0.00015 0.00001 0.00168 0.00169 1.87794 A3 1.90632 -0.00007 0.00013 0.00010 0.00023 1.90655 A4 2.11100 0.00002 -0.00056 0.00036 -0.00020 2.11079 A5 2.26587 0.00005 0.00043 -0.00046 -0.00003 2.26584 A6 1.79346 0.00000 -0.00048 -0.00023 -0.00072 1.79275 A7 1.79226 0.00007 -0.00036 -0.00007 -0.00043 1.79183 A8 1.96807 -0.00007 0.00026 -0.00042 -0.00016 1.96791 A9 2.00433 -0.00001 0.00059 0.00021 0.00081 2.00513 A10 2.12511 0.00000 -0.00030 -0.00012 -0.00042 2.12469 A11 2.15373 0.00000 -0.00029 -0.00009 -0.00038 2.15335 A12 1.92840 0.00001 0.00011 -0.00000 0.00011 1.92851 A13 2.14984 0.00005 0.00004 0.00035 0.00039 2.15024 A14 2.20489 -0.00006 -0.00016 -0.00033 -0.00049 2.20440 A15 1.98746 -0.00008 0.00018 -0.00033 -0.00015 1.98731 A16 1.89608 0.00003 0.00045 -0.00043 0.00001 1.89609 A17 1.85090 -0.00001 -0.00059 0.00019 -0.00040 1.85050 A18 1.92687 0.00000 0.00002 -0.00014 -0.00012 1.92674 A19 1.90735 0.00003 -0.00020 0.00016 -0.00004 1.90732 A20 1.89169 0.00002 0.00013 0.00061 0.00074 1.89243 A21 1.91667 -0.00017 0.00009 -0.00056 -0.00047 1.91620 A22 1.92581 -0.00004 0.00074 -0.00118 -0.00044 1.92537 A23 1.86414 0.00017 -0.00060 0.00123 0.00063 1.86477 A24 1.90105 0.00013 0.00050 -0.00079 -0.00029 1.90077 A25 1.92416 0.00015 0.00011 0.00064 0.00075 1.92491 A26 1.93195 -0.00024 -0.00084 0.00068 -0.00017 1.93178 A27 1.95905 0.00013 -0.00020 0.00033 0.00013 1.95918 A28 1.93691 -0.00024 0.00112 -0.00305 -0.00193 1.93498 A29 1.87858 -0.00002 -0.00045 0.00054 0.00009 1.87867 A30 1.91419 -0.00002 0.00003 -0.00080 -0.00077 1.91342 A31 1.89248 -0.00002 -0.00034 0.00143 0.00108 1.89357 A32 1.88007 0.00019 -0.00020 0.00177 0.00156 1.88163 A33 1.93454 -0.00004 -0.00014 -0.00026 -0.00040 1.93414 A34 1.91984 0.00006 0.00022 0.00032 0.00054 1.92037 A35 1.93276 -0.00002 -0.00011 0.00010 -0.00002 1.93275 A36 1.89312 -0.00001 0.00008 -0.00012 -0.00004 1.89308 A37 1.89552 -0.00000 -0.00009 -0.00022 -0.00031 1.89521 A38 1.88688 0.00001 0.00005 0.00019 0.00024 1.88712 A39 1.97871 0.00022 -0.00020 0.00080 0.00060 1.97930 A40 2.13250 0.00027 -0.00033 0.00105 0.00071 2.13321 A41 2.17171 -0.00049 0.00048 -0.00170 -0.00122 2.17049 A42 1.93080 0.00004 0.00002 0.00028 0.00030 1.93110 A43 2.10280 -0.00002 0.00013 -0.00030 -0.00017 2.10263 A44 2.24935 -0.00001 -0.00017 0.00005 -0.00012 2.24923 A45 1.98811 -0.00002 -0.00011 -0.00011 -0.00022 1.98789 A46 2.08999 -0.00005 0.00009 -0.00023 -0.00014 2.08985 A47 2.20495 0.00007 0.00002 0.00035 0.00037 2.20532 A48 2.11524 0.00008 0.00005 0.00033 0.00038 2.11561 A49 2.09752 0.00001 0.00004 -0.00001 0.00004 2.09755 A50 2.07042 -0.00008 -0.00009 -0.00032 -0.00041 2.07001 A51 2.11093 0.00005 0.00004 0.00018 0.00022 2.11115 A52 2.09855 -0.00005 -0.00011 -0.00022 -0.00033 2.09822 A53 2.07357 0.00001 0.00007 0.00004 0.00011 2.07368 A54 2.09249 0.00010 0.00011 0.00035 0.00046 2.09295 A55 2.09824 0.00004 0.00011 0.00024 0.00035 2.09859 A56 2.09241 -0.00014 -0.00022 -0.00059 -0.00081 2.09161 A57 2.09594 0.00010 0.00008 0.00031 0.00040 2.09634 A58 2.09800 0.00011 0.00012 0.00041 0.00053 2.09853 A59 2.08924 -0.00021 -0.00021 -0.00072 -0.00093 2.08831 A60 2.09316 0.00014 0.00015 0.00050 0.00065 2.09381 A61 2.09225 -0.00014 -0.00021 -0.00058 -0.00079 2.09145 A62 2.09778 -0.00000 0.00006 0.00008 0.00014 2.09792 A63 2.11007 0.00001 -0.00000 0.00001 0.00001 2.11008 A64 2.08453 -0.00007 -0.00012 -0.00035 -0.00047 2.08406 A65 2.08856 0.00007 0.00012 0.00034 0.00046 2.08903 A66 2.09947 0.00010 -0.00016 0.00021 0.00005 2.09952 A67 2.14976 -0.00016 0.00001 -0.00035 -0.00034 2.14942 A68 2.03389 0.00005 0.00015 0.00013 0.00029 2.03418 A69 2.09363 -0.00003 0.00002 -0.00017 -0.00015 2.09348 A70 2.08971 -0.00002 -0.00014 0.00000 -0.00014 2.08958 A71 2.09984 0.00005 0.00012 0.00016 0.00028 2.10013 A72 2.06630 0.00005 0.00016 0.00001 0.00016 2.06647 A73 2.07156 -0.00004 0.00003 -0.00018 -0.00014 2.07142 A74 2.14532 -0.00001 -0.00019 0.00017 -0.00002 2.14530 A75 2.05665 0.00002 0.00015 -0.00008 0.00007 2.05672 A76 2.10547 -0.00006 -0.00024 -0.00008 -0.00032 2.10515 A77 2.12107 0.00004 0.00009 0.00016 0.00025 2.12132 A78 2.08029 -0.00001 -0.00002 0.00001 -0.00001 2.08028 A79 2.11788 0.00006 0.00014 0.00019 0.00033 2.11821 A80 2.08501 -0.00005 -0.00012 -0.00020 -0.00032 2.08469 A81 2.08327 -0.00003 0.00008 -0.00011 -0.00004 2.08324 A82 2.04332 0.00006 0.00004 0.00018 0.00022 2.04355 A83 2.15659 -0.00003 -0.00012 -0.00007 -0.00019 2.15640 A84 3.14135 -0.00008 -0.00092 -0.00073 -0.00165 3.13971 A85 3.14327 0.00002 0.00121 -0.00201 -0.00081 3.14246 D1 -0.00094 0.00001 0.00129 -0.00330 -0.00202 -0.00296 D2 3.11702 0.00003 -0.00091 0.00308 0.00217 3.11919 D3 0.00780 -0.00002 -0.00094 0.00214 0.00120 0.00900 D4 -3.11236 -0.00001 -0.00021 0.00078 0.00056 -3.11179 D5 1.27988 -0.00013 -0.00422 0.00135 -0.00288 1.27700 D6 -0.81593 -0.00016 -0.00537 0.00342 -0.00195 -0.81787 D7 -2.91686 0.00005 -0.00440 0.00253 -0.00187 -2.91873 D8 -0.00281 0.00000 -0.00021 0.00066 0.00045 -0.00236 D9 3.13887 0.00001 -0.00035 0.00140 0.00105 3.13992 D10 0.00192 0.00000 -0.00004 -0.00004 -0.00008 0.00185 D11 -3.12937 -0.00004 -0.00001 -0.00139 -0.00140 -3.13077 D12 -3.13977 -0.00001 0.00013 -0.00087 -0.00075 -3.14051 D13 0.01213 -0.00005 0.00015 -0.00222 -0.00207 0.01006 D14 -1.64655 0.00001 -0.00017 0.00109 0.00092 -1.64562 D15 2.48160 0.00003 -0.00066 0.00183 0.00118 2.48278 D16 0.45143 -0.00001 -0.00071 0.00123 0.00052 0.45194 D17 1.49515 0.00002 -0.00035 0.00201 0.00166 1.49681 D18 -0.65989 0.00004 -0.00084 0.00275 0.00191 -0.65797 D19 -2.69006 0.00000 -0.00089 0.00215 0.00125 -2.68881 D20 0.00289 -0.00001 0.00040 -0.00109 -0.00069 0.00220 D21 3.13741 0.00000 -0.00001 0.00013 0.00012 3.13753 D22 -0.00180 0.00001 -0.00042 0.00107 0.00065 -0.00115 D23 -3.13619 -0.00000 -0.00001 -0.00016 -0.00017 -3.13636 D24 -0.00015 -0.00001 0.00026 -0.00058 -0.00032 -0.00047 D25 3.13074 0.00003 0.00024 0.00083 0.00106 3.13180 D26 -0.00622 0.00000 -0.00126 0.00352 0.00226 -0.00397 D27 -3.12356 -0.00003 0.00100 -0.00307 -0.00207 -3.12563 D28 0.01258 -0.00002 0.00052 -0.00184 -0.00132 0.01126 D29 3.13804 -0.00000 0.00043 -0.00141 -0.00098 3.13706 D30 0.92937 0.00007 -0.00528 0.00120 -0.00407 0.92530 D31 3.04016 0.00000 -0.00400 -0.00108 -0.00508 3.03508 D32 -1.12000 -0.00013 -0.00465 -0.00035 -0.00500 -1.12500 D33 3.06760 0.00007 -0.00455 0.00029 -0.00426 3.06334 D34 -1.10480 -0.00001 -0.00327 -0.00200 -0.00527 -1.11007 D35 1.01822 -0.00013 -0.00393 -0.00126 -0.00519 1.01304 D36 -1.13654 0.00012 -0.00451 0.00106 -0.00345 -1.13999 D37 0.97425 0.00005 -0.00323 -0.00123 -0.00446 0.96980 D38 3.09728 -0.00008 -0.00388 -0.00049 -0.00438 3.09290 D39 -1.07852 -0.00008 -0.00360 0.00014 -0.00346 -1.08199 D40 1.07033 -0.00019 -0.00288 -0.00291 -0.00579 1.06454 D41 3.12354 -0.00011 -0.00277 -0.00216 -0.00493 3.11861 D42 3.09948 0.00007 -0.00448 0.00206 -0.00243 3.09705 D43 -1.03485 -0.00004 -0.00376 -0.00100 -0.00476 -1.03961 D44 1.01836 0.00004 -0.00365 -0.00025 -0.00390 1.01447 D45 0.98120 -0.00004 -0.00441 0.00134 -0.00306 0.97814 D46 3.13005 -0.00015 -0.00368 -0.00171 -0.00539 3.12466 D47 -1.09992 -0.00007 -0.00357 -0.00096 -0.00453 -1.10445 D48 -0.00967 -0.00010 -0.00625 -0.00198 -0.00823 -0.01790 D49 -3.13959 -0.00014 -0.00706 -0.00097 -0.00803 3.13557 D50 2.07194 -0.00012 -0.00644 -0.00157 -0.00801 2.06392 D51 -1.05798 -0.00016 -0.00725 -0.00056 -0.00781 -1.06579 D52 -2.10666 -0.00002 -0.00630 -0.00169 -0.00799 -2.11465 D53 1.04660 -0.00006 -0.00711 -0.00068 -0.00779 1.03882 D54 1.03216 -0.00011 0.00067 -0.00445 -0.00379 1.02838 D55 3.12569 -0.00010 0.00082 -0.00456 -0.00374 3.12195 D56 -1.07287 -0.00007 0.00095 -0.00407 -0.00311 -1.07598 D57 -1.12941 0.00013 -0.00066 -0.00016 -0.00083 -1.13024 D58 0.96411 0.00013 -0.00051 -0.00027 -0.00078 0.96333 D59 3.04874 0.00017 -0.00038 0.00022 -0.00015 3.04859 D60 3.10512 -0.00007 -0.00024 -0.00266 -0.00290 3.10222 D61 -1.08454 -0.00007 -0.00008 -0.00277 -0.00285 -1.08739 D62 1.00009 -0.00003 0.00005 -0.00227 -0.00222 0.99787 D63 2.33511 -0.00007 -0.00172 -0.00363 -0.00535 2.32975 D64 -0.83279 -0.00003 -0.00418 0.00351 -0.00067 -0.83346 D65 -1.77360 -0.00009 -0.00117 -0.00591 -0.00708 -1.78068 D66 1.34168 -0.00005 -0.00363 0.00123 -0.00240 1.33929 D67 0.28280 -0.00002 -0.00168 -0.00363 -0.00531 0.27748 D68 -2.88510 0.00002 -0.00414 0.00351 -0.00063 -2.88573 D69 -0.01300 0.00002 0.00046 -0.00070 -0.00024 -0.01324 D70 -3.13720 0.00001 0.00057 -0.00116 -0.00059 -3.13780 D71 3.10486 0.00001 -0.00034 0.00081 0.00047 3.10533 D72 -0.01934 -0.00000 -0.00023 0.00034 0.00011 -0.01923 D73 2.85656 0.00002 -0.00094 0.00302 0.00208 2.85864 D74 -0.28836 0.00002 -0.00101 0.00320 0.00218 -0.28618 D75 -0.30335 0.00003 -0.00105 0.00351 0.00246 -0.30089 D76 2.83492 0.00004 -0.00112 0.00368 0.00256 2.83748 D77 3.12681 0.00000 -0.00012 0.00019 0.00007 3.12687 D78 -0.03230 -0.00001 -0.00034 -0.00017 -0.00051 -0.03281 D79 -0.01151 -0.00000 -0.00005 0.00001 -0.00003 -0.01155 D80 3.11257 -0.00001 -0.00027 -0.00034 -0.00061 3.11196 D81 -3.12884 0.00000 0.00014 -0.00006 0.00008 -3.12876 D82 0.00546 0.00001 0.00014 0.00014 0.00028 0.00574 D83 0.00951 0.00000 0.00007 0.00011 0.00018 0.00969 D84 -3.13938 0.00001 0.00007 0.00031 0.00038 -3.13900 D85 0.00579 -0.00000 -0.00001 -0.00016 -0.00017 0.00562 D86 3.13798 -0.00001 -0.00009 -0.00020 -0.00030 3.13769 D87 -3.11854 0.00001 0.00021 0.00019 0.00040 -3.11814 D88 0.01365 0.00001 0.00013 0.00015 0.00028 0.01393 D89 3.14105 0.00000 0.00001 0.00010 0.00011 3.14116 D90 0.00211 0.00000 0.00005 0.00019 0.00024 0.00235 D91 0.00883 0.00000 0.00009 0.00014 0.00023 0.00906 D92 -3.13011 0.00001 0.00013 0.00022 0.00036 -3.12976 D93 3.14018 0.00000 0.00001 0.00002 0.00003 3.14021 D94 0.00075 -0.00001 -0.00007 -0.00024 -0.00030 0.00044 D95 -0.00407 -0.00000 -0.00003 -0.00007 -0.00010 -0.00417 D96 3.13969 -0.00001 -0.00011 -0.00033 -0.00043 3.13926 D97 -0.00183 -0.00000 -0.00003 -0.00008 -0.00012 -0.00195 D98 -3.13611 -0.00001 -0.00003 -0.00028 -0.00031 -3.13643 D99 3.13759 0.00000 0.00004 0.00018 0.00022 3.13781 D100 0.00331 0.00000 0.00004 -0.00002 0.00002 0.00333 D101 -3.13227 -0.00001 -0.00022 0.00029 0.00007 -3.13219 D102 0.00917 -0.00005 -0.00072 -0.00010 -0.00082 0.00836 D103 -0.00160 0.00003 0.00053 -0.00066 -0.00012 -0.00172 D104 3.13984 -0.00001 0.00004 -0.00105 -0.00101 3.13883 D105 -0.00731 -0.00007 -0.00023 -0.00137 -0.00159 -0.00890 D106 3.13251 0.00002 0.00024 -0.00011 0.00013 3.13263 D107 -3.13763 -0.00012 -0.00101 -0.00039 -0.00140 -3.13903 D108 0.00218 -0.00002 -0.00054 0.00086 0.00032 0.00250 D109 -3.14132 -0.00001 -0.00013 0.00020 0.00008 -3.14125 D110 0.00020 -0.00001 -0.00018 0.00017 -0.00001 0.00019 D111 0.00043 0.00003 0.00037 0.00060 0.00097 0.00140 D112 -3.14124 0.00003 0.00033 0.00056 0.00089 -3.14035 D113 -3.14092 -0.00001 -0.00027 0.00013 -0.00013 -3.14105 D114 -0.00035 0.00001 -0.00006 0.00006 -0.00001 -0.00036 D115 0.00075 -0.00001 -0.00022 0.00017 -0.00005 0.00070 D116 3.14131 0.00001 -0.00001 0.00009 0.00008 3.14139 D117 -0.00022 0.00002 0.00023 0.00001 0.00024 0.00002 D118 -3.14146 0.00004 0.00037 0.00015 0.00052 -3.14094 D119 -3.14078 0.00000 0.00002 0.00009 0.00011 -3.14067 D120 0.00117 0.00002 0.00017 0.00022 0.00039 0.00156 D121 3.13857 0.00009 0.00062 0.00068 0.00129 3.13986 D122 -0.00129 -0.00001 0.00016 -0.00055 -0.00039 -0.00168 D123 -0.00337 0.00007 0.00047 0.00055 0.00102 -0.00235 D124 3.13996 -0.00002 0.00002 -0.00068 -0.00066 3.13930 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.045397 0.001800 NO RMS Displacement 0.010972 0.001200 NO Predicted change in Energy=-1.034932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944283 8.036108 6.735472 2 9 0 -2.013595 10.798445 2.730539 3 9 0 2.408673 9.319599 -0.071701 4 8 0 1.110573 8.454502 4.466740 5 7 0 1.105659 11.273935 5.081808 6 7 0 2.080500 11.085725 6.011206 7 7 0 2.664936 12.736105 4.579120 8 7 0 -0.478336 7.371371 6.508647 9 7 0 3.733318 4.077855 11.973753 10 6 0 2.988594 11.981488 5.665788 11 6 0 1.477343 12.263356 4.241236 12 6 0 -0.106459 10.470181 5.096201 13 6 0 -0.044078 9.215632 4.167112 14 6 0 -1.342359 8.350686 4.389292 15 6 0 -1.390523 7.120311 3.460464 16 6 0 -1.452045 7.904792 5.828300 17 6 0 -2.157903 7.315556 8.092329 18 6 0 -0.848599 7.034635 7.799063 19 6 0 2.964275 4.579683 11.271131 20 6 0 0.135283 6.413723 8.703351 21 6 0 -0.079926 6.365333 10.090192 22 6 0 0.841032 5.764555 10.934204 23 6 0 2.011529 5.199774 10.404542 24 6 0 2.242179 5.250262 9.022401 25 6 0 1.312795 5.852096 8.186196 26 6 0 0.075589 9.645615 2.700777 27 6 0 1.198953 9.285488 1.949358 28 6 0 1.304851 9.687192 0.628675 29 6 0 0.336360 10.445361 -0.007120 30 6 0 -0.787705 10.813015 0.727561 31 6 0 -0.892139 10.411437 2.048397 32 1 0 3.909282 12.098179 6.216859 33 1 0 0.863703 12.604192 3.422189 34 1 0 0.955625 8.006948 5.318601 35 1 0 -2.203316 8.984122 4.169612 36 1 0 -2.702629 7.127106 9.003320 37 1 0 -0.966372 6.814896 10.520246 38 1 0 0.665070 5.737031 12.002170 39 1 0 3.145317 4.817358 8.610867 40 1 0 1.492940 5.884308 7.120082 41 1 0 1.980944 8.695049 2.404349 42 1 0 0.457504 10.739075 -1.041594 43 1 0 -1.579947 11.404807 0.287051 44 1 0 -0.948352 11.104790 4.821243 45 1 0 -0.240945 10.147642 6.127152 46 1 0 -0.522848 6.479149 3.621073 47 1 0 -2.292537 6.537538 3.658179 48 1 0 -1.407289 7.427006 2.413530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.953399 0.000000 3 F 8.754375 5.440220 0.000000 4 O 4.665196 4.274212 4.799052 0.000000 5 N 5.442440 3.935010 5.663562 2.885747 0.000000 6 N 5.922259 5.254229 6.342607 3.201479 1.359970 7 N 7.629099 5.390772 5.776532 4.556401 2.195901 8 N 2.564023 5.326909 7.445227 2.804852 4.446900 9 N 9.364706 12.791808 13.203164 9.076843 10.304711 10 C 7.204809 5.919221 6.351436 4.171847 2.094543 11 C 6.606179 4.076127 5.304197 3.833110 1.350431 12 C 4.082298 3.056351 5.861480 2.437283 1.454462 13 C 4.049560 2.906551 4.898402 1.415032 2.528868 14 C 2.858264 3.032086 5.908426 2.456349 3.875275 15 C 3.738787 3.801274 5.634444 3.008013 5.110017 16 C 1.751278 4.276060 7.191442 2.953480 4.295373 17 C 1.725877 6.395321 9.566671 5.012488 5.948348 18 C 2.554617 6.419768 8.819287 4.118101 5.401321 19 C 8.211585 11.678780 12.305907 8.046750 9.304579 20 C 3.998551 7.714788 9.519137 4.802588 6.138312 21 C 4.717010 8.806591 10.871288 6.115974 7.112236 22 C 6.092447 10.039375 11.671580 7.009748 8.042004 23 C 6.787263 10.316834 11.264207 6.830994 8.126963 24 C 6.315882 9.406459 9.964433 5.683462 7.287290 25 C 4.999722 8.080559 9.023159 4.543981 6.251118 26 C 5.290454 2.386335 3.638159 2.368241 3.062969 27 C 6.452459 3.635897 2.355689 2.652462 3.711451 28 C 7.620641 4.082255 1.357967 4.035840 4.731577 29 C 7.875890 3.625153 2.359235 4.957655 5.213016 30 C 6.961108 2.348391 3.617450 4.811185 4.770403 31 C 5.641113 1.368487 4.072135 3.699842 3.733186 32 H 7.983779 6.994585 7.036925 4.916510 3.134968 33 H 6.807789 3.466691 5.038130 4.286252 2.140668 34 H 4.149416 4.827710 5.734960 0.974670 3.278991 35 H 2.833972 2.323509 6.274690 3.369072 4.126095 36 H 2.455162 7.300772 10.643705 6.073142 6.861305 37 H 4.441622 8.811632 11.395342 6.606584 7.331640 38 H 6.786111 10.897536 12.714296 8.022833 8.873716 39 H 7.138675 9.847133 9.808150 5.877312 7.635565 40 H 4.946425 7.464089 8.022565 3.713803 5.775174 41 H 6.591714 4.526259 2.589177 2.251414 3.819105 42 H 8.908475 4.509861 2.600513 5.998959 6.180795 43 H 7.402139 2.554674 4.515073 5.780397 5.497208 44 H 4.130958 2.366355 6.196566 3.374740 2.077369 45 H 3.483771 3.886233 6.792047 2.729522 2.043189 46 H 4.241102 4.655287 5.504413 2.699118 5.270271 47 H 3.484281 4.369629 6.614624 3.988695 6.000660 48 H 4.627368 3.440161 4.931516 3.407499 5.313518 6 7 8 9 10 6 N 0.000000 7 N 2.261900 0.000000 8 N 4.537787 6.510269 0.000000 9 N 9.348477 11.436229 7.645434 0.000000 10 C 1.321492 1.362002 5.829511 10.139647 0.000000 11 C 2.209843 1.322133 5.735621 11.484061 2.095872 12 C 2.449269 3.616962 3.425773 10.144282 3.491108 13 C 3.378129 4.461192 3.012086 10.080135 4.369564 14 C 4.671938 5.943597 2.489429 10.076886 5.793904 15 C 5.854810 7.016786 3.191636 10.391650 6.904431 16 C 4.757170 6.469278 1.302122 8.905057 6.030352 17 C 6.042293 8.061313 2.309136 7.762387 7.358360 18 C 5.309179 7.430997 1.384073 6.867645 6.614096 19 C 8.412874 10.554612 6.505870 1.156260 9.284782 20 C 5.732287 7.961215 2.471911 5.394225 6.954724 21 C 6.602096 8.859623 3.741431 4.829201 7.780255 22 C 7.354389 9.608133 4.889595 3.505843 8.427246 23 C 7.345105 9.547710 5.108156 2.585669 8.330792 24 C 6.568566 8.715464 4.268403 3.508349 7.558663 25 C 5.719338 7.888527 2.886263 4.832438 6.835949 26 C 4.129470 4.447923 4.469776 11.417838 4.767934 27 C 4.529524 4.579466 5.221519 11.577173 4.927787 28 C 5.615084 5.172206 6.566343 12.886928 5.785438 29 C 6.298598 5.630575 7.250404 13.986628 6.447939 30 C 6.018129 5.518470 6.735101 13.866466 6.325493 31 C 4.999510 4.945848 5.413600 12.649973 5.532690 32 H 2.100429 2.153494 6.455931 9.874127 1.079334 33 H 3.238726 2.144838 6.221713 12.412186 3.152247 34 H 3.350210 5.082666 1.968861 8.212454 4.477775 35 H 5.114614 6.159947 3.323794 10.964474 6.178889 36 H 6.892150 8.935612 3.351199 7.716400 8.191103 37 H 6.917720 9.140245 4.079309 5.629491 8.117955 38 H 8.154975 10.396546 5.844420 3.488240 9.194659 39 H 6.869097 8.899006 4.906442 3.493081 7.747439 40 H 5.350661 7.401161 2.543844 5.642755 6.444188 41 H 4.328356 4.639785 4.964419 10.768603 4.738462 42 H 7.245431 6.360292 8.320058 14.983393 7.275918 43 H 6.801958 6.181686 7.496026 14.781543 7.080603 44 H 3.254276 3.971858 4.123914 11.065905 4.120849 45 H 2.506501 4.188160 2.812396 9.317716 3.742428 46 H 5.806091 7.087264 3.022602 9.677211 6.840089 47 H 6.733958 7.990426 3.480197 10.559818 7.845855 48 H 6.204367 7.032732 4.199528 11.359600 7.116479 11 12 13 14 15 11 C 0.000000 12 C 2.540644 0.000000 13 C 3.407174 1.562366 0.000000 14 C 4.825103 2.553317 1.575763 0.000000 15 C 5.940132 3.942853 2.588946 1.542357 0.000000 16 C 5.486088 2.987941 2.541696 1.510495 2.495164 17 C 7.247527 4.810079 4.846222 3.930532 4.699060 18 C 6.738520 4.433871 4.312200 3.688133 4.373153 19 C 10.519944 9.069572 9.000516 8.951383 9.296536 20 C 7.478623 5.433675 5.334822 4.954428 5.505926 21 C 8.451157 6.464552 6.573307 6.167302 6.800070 22 C 9.350675 7.557971 7.647671 7.368252 7.916736 23 C 9.389669 7.774416 7.697932 7.573641 7.967600 24 C 8.522206 6.941088 6.672703 6.627762 6.901359 25 C 7.529544 5.734898 5.413641 5.263959 5.590066 26 C 3.345219 2.539903 1.532758 2.557050 3.017246 27 C 3.768010 3.606968 2.543312 3.644914 3.698218 28 C 4.440379 4.750122 3.816087 4.789176 4.676852 29 C 4.759777 5.122557 4.368201 5.151136 5.105117 30 C 4.424912 4.434710 3.864600 4.447357 4.633381 31 C 3.721906 3.147991 2.576453 3.151061 3.615776 32 H 3.137627 4.475761 5.304676 6.705478 7.775913 33 H 1.078685 2.880544 3.586268 4.888181 5.929246 34 H 4.421528 2.691654 1.945828 2.502499 3.121412 35 H 4.930086 2.731985 2.171615 1.091214 2.153443 36 H 8.156634 5.760367 5.900741 4.963541 5.696045 37 H 8.665069 6.597031 6.853938 6.331556 7.079103 38 H 10.172748 8.407757 8.601842 8.295593 8.893800 39 H 8.793105 7.408194 7.018832 7.102487 7.239067 40 H 6.998589 5.261598 4.709584 4.645337 4.820256 41 H 4.044821 3.841148 2.734787 3.886249 3.868071 42 H 5.592119 6.169513 5.450054 6.199874 6.064584 43 H 5.071460 5.115918 4.712352 5.119813 5.335104 44 H 2.750032 1.089547 2.194200 2.815477 4.233593 45 H 3.314428 1.088567 2.179255 2.731724 4.194936 46 H 6.151619 4.275245 2.831205 2.182753 1.090754 47 H 6.880185 4.723614 3.533663 2.173677 1.091946 48 H 5.920463 4.260258 2.851768 2.181980 1.091060 16 17 18 19 20 16 C 0.000000 17 C 2.443617 0.000000 18 C 2.237237 1.370839 0.000000 19 C 7.757877 6.620158 5.711397 0.000000 20 C 3.606775 2.538770 1.473531 4.237970 0.000000 21 C 4.734593 3.035189 2.507608 3.721602 1.404273 22 C 5.992418 4.413102 3.781146 2.454710 2.428210 23 C 6.344719 5.216035 4.282005 1.429411 2.808562 24 C 5.558427 4.948858 3.772724 2.455175 2.427847 25 C 4.173437 3.767794 2.493971 3.723338 1.403356 26 C 3.891726 6.283828 5.802057 10.366250 6.817595 27 C 4.896968 7.272221 6.593773 10.590392 7.415851 28 C 6.149270 8.562795 7.942787 11.920663 8.791125 29 C 6.610976 9.034273 8.600794 12.981181 9.600357 30 C 5.909031 8.267374 8.017856 12.810100 9.155267 31 C 4.569949 6.907659 6.668947 11.573250 7.831075 32 H 6.817573 7.949944 7.126028 9.108594 7.262145 33 H 5.765104 7.675284 7.287590 11.419765 8.169650 34 H 2.463150 4.226778 3.217656 7.156356 3.829865 35 H 2.116744 4.263083 4.336896 9.825205 5.712336 36 H 3.499930 1.078028 2.212739 6.614086 2.941538 37 H 4.841292 2.750488 2.732580 4.583666 2.162334 38 H 6.877357 5.074227 4.651997 2.675858 3.408928 39 H 6.197634 5.885067 4.639688 2.676989 3.408407 40 H 3.797894 4.040098 2.695751 4.593264 2.151803 41 H 4.912572 7.168416 6.313971 9.824612 6.948982 42 H 7.673003 10.098979 9.673986 13.993756 10.666605 43 H 6.555295 8.830536 8.721445 13.707016 9.934135 44 H 3.392323 5.149885 5.044157 9.974303 6.184751 45 H 2.566408 3.944282 3.585435 8.230196 4.551978 46 H 2.787062 4.833747 4.227325 8.619244 5.125131 47 H 2.699118 4.503901 4.413500 9.456443 5.600304 48 H 3.448323 5.729275 5.428633 10.279830 6.555007 21 22 23 24 25 21 C 0.000000 22 C 1.386165 0.000000 23 C 2.414855 1.403417 0.000000 24 C 2.788499 2.425427 1.402163 0.000000 25 C 2.414184 2.789583 2.415536 1.387515 0.000000 26 C 8.086278 9.134432 9.102822 7.998511 6.783162 27 C 8.742769 9.656734 9.425681 8.209708 7.120343 28 C 10.122878 11.036581 10.779791 9.540418 8.474912 29 C 10.898423 11.911221 11.778161 10.590252 9.443618 30 C 10.389499 11.502839 11.532049 10.436896 9.200764 31 C 9.038867 10.176196 10.267321 9.224880 7.957506 32 H 7.986364 8.472443 8.290123 7.585793 7.045111 33 H 9.180200 10.159307 10.241883 9.345740 8.275763 34 H 5.151247 6.047847 5.904402 4.792982 3.604727 35 H 6.813230 8.086616 8.423809 7.566617 6.189149 36 H 2.939415 4.259389 5.282170 5.289048 4.291500 37 H 1.082977 2.131030 3.389675 3.871229 3.401378 38 H 2.146030 1.082716 2.157316 3.406353 3.872267 39 H 3.871282 3.406583 2.156152 1.082786 2.146897 40 H 3.395121 3.871285 3.394878 2.140605 1.081706 41 H 8.291378 9.090964 8.730463 7.465482 6.477543 42 H 11.972264 12.973537 12.810655 11.601558 10.476936 43 H 11.124205 12.289648 12.400192 11.348719 10.079536 44 H 7.139919 8.311937 8.648892 7.880654 6.635246 45 H 5.480646 6.594685 6.917449 6.207472 5.010537 46 H 6.485262 7.473465 7.353592 6.191113 4.960153 47 H 6.804123 7.959730 8.113446 7.141121 5.828480 48 H 7.862581 8.967751 8.972466 7.857099 6.572888 26 27 28 29 30 26 C 0.000000 27 C 1.398666 0.000000 28 C 2.409651 1.384480 0.000000 29 C 2.835542 2.432525 1.384569 0.000000 30 C 2.449833 2.787999 2.378245 1.392281 0.000000 31 C 1.395915 2.377022 2.714204 2.394892 1.384478 32 H 5.751096 5.785212 6.619948 7.364475 7.337965 33 H 3.145590 3.646289 4.062908 4.086417 3.632697 34 H 3.211338 3.611878 4.994054 5.890046 5.656047 35 H 2.790781 4.073792 5.033863 5.101986 4.146869 36 H 7.333719 8.345018 9.630608 10.071460 9.259647 37 H 8.381095 9.178920 10.547592 11.211726 10.578921 38 H 10.106455 10.674062 12.056927 12.903467 12.449618 39 H 8.225841 8.253981 9.529847 10.669318 10.656598 40 H 5.973825 6.196034 7.525667 8.540368 8.387958 41 H 2.149843 1.080345 2.143470 3.403444 3.868180 42 H 3.917506 3.407119 2.148082 1.082165 2.164699 43 H 3.414913 3.870021 3.374755 2.163170 1.082549 44 H 2.770203 4.021007 4.966300 5.039684 4.107210 45 H 3.477394 4.502285 5.730161 6.168566 5.467838 46 H 3.351355 3.692528 4.752523 5.443607 5.217755 47 H 4.023032 4.760441 5.660337 5.967964 5.397476 48 H 2.683964 3.234487 3.955989 4.243857 3.832941 31 32 33 34 35 31 C 0.000000 32 H 6.578359 0.000000 33 H 3.127052 4.164347 0.000000 34 H 4.459824 5.125341 4.973879 0.000000 35 H 2.873320 7.159080 4.803140 3.500564 0.000000 36 H 7.901624 8.728878 8.594546 5.266318 5.202168 37 H 9.203958 8.378796 9.340639 5.672052 6.823937 38 H 11.106420 9.190154 10.991516 7.064492 8.950989 39 H 9.521595 7.702290 9.631351 5.080084 8.105217 40 H 7.204547 6.728054 7.695921 2.835427 5.654771 41 H 3.365605 5.462143 4.191136 3.165064 4.550577 42 H 3.387761 8.151508 4.854793 6.940081 6.108723 43 H 2.135931 8.110180 4.151992 6.579594 4.617639 44 H 2.858771 5.150842 2.736622 3.670029 2.548880 45 H 4.138826 4.586614 3.817291 2.582267 3.006100 46 H 4.251186 7.612843 6.283171 2.720598 3.065903 47 H 4.422625 8.713790 6.842649 3.932776 2.501060 48 H 3.050497 8.034370 5.742652 3.789344 2.478325 36 37 38 39 40 36 H 0.000000 37 H 2.326613 0.000000 38 H 4.718772 2.453466 0.000000 39 H 6.299796 4.953976 4.300973 0.000000 40 H 4.763816 4.298293 4.953973 2.468029 0.000000 41 H 8.242617 8.836823 10.129145 7.410339 5.511493 42 H 11.132523 12.292386 13.971518 11.638775 9.552688 43 H 9.774072 11.232187 13.206355 11.619316 9.306388 44 H 6.032349 7.133172 9.109428 8.405425 6.204676 45 H 4.843127 5.561719 7.402040 6.785834 4.708321 46 H 5.842934 6.921562 8.497333 6.412099 4.081703 47 H 5.393172 6.994541 8.888782 7.553700 5.171201 48 H 6.722587 8.141739 9.954532 8.120558 5.739589 41 42 43 44 45 41 H 0.000000 42 H 4.286424 0.000000 43 H 4.950322 2.521845 0.000000 44 H 4.497667 6.040119 4.587790 0.000000 45 H 4.572317 7.226931 6.122104 1.766905 0.000000 46 H 3.558034 6.391285 6.041132 4.797710 4.451712 47 H 4.948696 6.877755 5.963439 4.900954 4.830912 48 H 3.617754 5.136647 4.513826 4.419706 4.749021 46 47 48 46 H 0.000000 47 H 1.771041 0.000000 48 H 1.771674 1.767475 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): 0.2260609 0.0708004 0.0649188 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 3101.6266614887 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= 0.001786 0.001424 -0.001966 Rot= 1.000000 -0.000078 0.000021 -0.000030 Ang= -0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3542 3364. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2799 377. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613503 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000077383 -0.000183210 -0.000045780 2 9 -0.000000326 0.000028258 0.000014937 3 9 -0.000111511 0.000044520 0.000060836 4 8 -0.000033694 0.000113307 -0.000223126 5 7 -0.000297677 -0.000240385 -0.000131778 6 7 -0.000014948 0.000302233 -0.000213812 7 7 -0.000119981 -0.000182969 0.000201682 8 7 -0.000105677 -0.000231788 0.000056415 9 7 -0.000035680 -0.000020382 -0.000055016 10 6 0.000499162 0.000033315 0.000168627 11 6 -0.000110713 0.000066876 -0.000063635 12 6 0.000036430 0.000154979 0.000031786 13 6 0.000171189 -0.000146409 0.000102932 14 6 0.000065567 -0.000081612 0.000029002 15 6 -0.000030511 0.000019753 -0.000017701 16 6 -0.000101628 0.000243843 0.000026086 17 6 0.000033370 0.000078396 0.000140674 18 6 -0.000063545 -0.000001556 0.000023482 19 6 0.000018699 0.000066843 0.000070012 20 6 -0.000024148 0.000008130 -0.000005721 21 6 0.000018442 -0.000031144 0.000061605 22 6 -0.000094194 0.000048602 -0.000017900 23 6 0.000050595 -0.000055320 -0.000047482 24 6 -0.000040055 0.000028011 -0.000038028 25 6 0.000081269 -0.000019238 -0.000005348 26 6 0.000100845 0.000029963 0.000023446 27 6 -0.000006291 -0.000006091 0.000021618 28 6 0.000139577 -0.000054351 -0.000128761 29 6 -0.000035031 0.000027737 0.000039041 30 6 0.000004787 0.000006180 -0.000001020 31 6 0.000017826 0.000012337 -0.000048998 32 1 0.000032158 0.000011445 0.000025309 33 1 -0.000041083 -0.000052139 -0.000022282 34 1 -0.000061073 0.000021300 -0.000043973 35 1 0.000002701 -0.000056271 -0.000005476 36 1 -0.000005936 0.000005961 0.000011749 37 1 0.000000385 -0.000011286 0.000019319 38 1 -0.000014088 0.000000614 0.000015541 39 1 0.000017117 -0.000007692 -0.000018118 40 1 0.000012328 -0.000013658 0.000004849 41 1 -0.000018428 0.000003363 0.000019312 42 1 0.000011802 -0.000005543 -0.000003942 43 1 -0.000008126 -0.000000639 0.000004562 44 1 -0.000007325 -0.000015149 -0.000003269 45 1 -0.000035119 0.000036949 -0.000009067 46 1 0.000009047 0.000021839 0.000014023 47 1 0.000012436 0.000006905 -0.000006169 48 1 0.000003676 -0.000004829 -0.000030441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499162 RMS 0.000091939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362125 RMS 0.000070842 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.08D-06 DEPred=-1.03D-05 R= 4.91D-01 Trust test= 4.91D-01 RLast= 3.24D-02 DXMaxT set to 3.77D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00266 0.00530 0.00704 0.00836 Eigenvalues --- 0.00991 0.01078 0.01259 0.01483 0.01562 Eigenvalues --- 0.01660 0.01707 0.01761 0.01764 0.01910 Eigenvalues --- 0.02035 0.02056 0.02081 0.02117 0.02123 Eigenvalues --- 0.02143 0.02156 0.02158 0.02159 0.02188 Eigenvalues --- 0.02195 0.02200 0.02226 0.02228 0.02236 Eigenvalues --- 0.02252 0.02269 0.02285 0.02329 0.02428 Eigenvalues --- 0.02464 0.02517 0.02862 0.04178 0.04385 Eigenvalues --- 0.04910 0.05311 0.05356 0.05448 0.05571 Eigenvalues --- 0.05919 0.06807 0.07627 0.09704 0.12833 Eigenvalues --- 0.15448 0.15832 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16046 0.16161 0.17202 Eigenvalues --- 0.18378 0.18965 0.20510 0.21977 0.22025 Eigenvalues --- 0.22358 0.22775 0.22949 0.23561 0.23582 Eigenvalues --- 0.23767 0.24027 0.24568 0.24934 0.24989 Eigenvalues --- 0.24998 0.25000 0.25000 0.25173 0.25374 Eigenvalues --- 0.26020 0.26701 0.28313 0.28688 0.29246 Eigenvalues --- 0.29432 0.32042 0.32998 0.34363 0.34579 Eigenvalues --- 0.34707 0.34748 0.34853 0.35001 0.35311 Eigenvalues --- 0.35568 0.35645 0.35667 0.35673 0.35719 Eigenvalues --- 0.35739 0.35837 0.35986 0.36128 0.36240 Eigenvalues --- 0.36436 0.37406 0.40856 0.41458 0.42159 Eigenvalues --- 0.42576 0.42748 0.43245 0.45153 0.45206 Eigenvalues --- 0.46155 0.46371 0.46423 0.46805 0.46966 Eigenvalues --- 0.47790 0.48043 0.48203 0.49225 0.50782 Eigenvalues --- 0.51122 0.51435 0.53127 0.53609 0.58647 Eigenvalues --- 0.62826 0.64268 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.70885536D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64853 0.35219 0.00158 -0.00627 -0.02773 RFO-DIIS coefs: 0.03170 Iteration 1 RMS(Cart)= 0.00645999 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30944 -0.00001 0.00013 -0.00023 -0.00009 3.30934 R2 3.26143 0.00001 -0.00004 0.00011 0.00006 3.26150 R3 2.58607 0.00002 -0.00005 0.00011 0.00006 2.58613 R4 2.56619 -0.00013 0.00004 -0.00029 -0.00025 2.56594 R5 2.67402 -0.00021 0.00001 -0.00034 -0.00032 2.67370 R6 1.84186 -0.00004 0.00008 -0.00021 -0.00013 1.84173 R7 2.56997 0.00015 0.00004 0.00005 0.00009 2.57006 R8 2.55194 -0.00006 -0.00004 0.00006 0.00002 2.55197 R9 2.74853 -0.00007 0.00020 -0.00050 -0.00030 2.74824 R10 2.49726 0.00005 -0.00003 0.00009 0.00006 2.49732 R11 2.57381 -0.00004 0.00006 -0.00014 -0.00008 2.57373 R12 2.49847 0.00017 0.00006 -0.00003 0.00003 2.49850 R13 2.46065 0.00009 0.00004 0.00000 0.00004 2.46069 R14 2.61552 0.00008 0.00010 -0.00008 0.00002 2.61554 R15 2.18501 -0.00005 0.00005 -0.00011 -0.00006 2.18495 R16 2.03965 0.00004 -0.00001 0.00007 0.00006 2.03971 R17 2.03842 0.00002 -0.00005 0.00013 0.00008 2.03849 R18 2.95244 0.00008 0.00019 -0.00014 0.00005 2.95249 R19 2.05895 -0.00000 -0.00006 0.00011 0.00005 2.05899 R20 2.05709 -0.00002 -0.00012 0.00018 0.00006 2.05715 R21 2.97776 0.00022 0.00052 -0.00038 0.00014 2.97790 R22 2.89649 0.00003 -0.00000 0.00003 0.00003 2.89652 R23 2.91463 -0.00001 -0.00001 -0.00002 -0.00002 2.91461 R24 2.85442 0.00023 0.00030 -0.00010 0.00020 2.85462 R25 2.06210 -0.00003 -0.00013 0.00018 0.00006 2.06215 R26 2.06123 -0.00000 -0.00001 -0.00000 -0.00001 2.06122 R27 2.06348 -0.00001 -0.00004 0.00006 0.00001 2.06349 R28 2.06181 0.00003 0.00002 0.00001 0.00003 2.06184 R29 2.59051 -0.00006 -0.00008 0.00006 -0.00001 2.59050 R30 2.03718 0.00001 0.00001 -0.00001 0.00001 2.03718 R31 2.78457 -0.00001 0.00002 -0.00006 -0.00003 2.78454 R32 2.70119 -0.00002 -0.00012 0.00019 0.00007 2.70127 R33 2.65369 0.00004 0.00010 -0.00014 -0.00004 2.65365 R34 2.65196 0.00006 0.00015 -0.00021 -0.00005 2.65190 R35 2.61947 -0.00008 -0.00003 -0.00004 -0.00007 2.61940 R36 2.04653 0.00000 -0.00003 0.00006 0.00003 2.04656 R37 2.65207 0.00007 0.00010 -0.00012 -0.00001 2.65206 R38 2.04604 0.00002 -0.00000 0.00003 0.00003 2.04607 R39 2.64970 0.00002 0.00008 -0.00014 -0.00005 2.64965 R40 2.62202 -0.00006 -0.00006 0.00003 -0.00003 2.62200 R41 2.04617 0.00002 0.00001 0.00003 0.00003 2.04620 R42 2.04413 -0.00000 -0.00001 0.00002 0.00000 2.04413 R43 2.64310 -0.00001 -0.00001 0.00001 -0.00001 2.64309 R44 2.63790 0.00003 0.00000 0.00002 0.00002 2.63792 R45 2.61629 0.00005 0.00001 0.00006 0.00007 2.61635 R46 2.04156 -0.00001 0.00002 -0.00003 -0.00002 2.04154 R47 2.61646 0.00002 0.00005 -0.00006 -0.00001 2.61645 R48 2.63103 -0.00002 -0.00008 0.00012 0.00004 2.63107 R49 2.04500 0.00000 0.00002 -0.00003 -0.00001 2.04499 R50 2.61628 -0.00002 0.00003 -0.00007 -0.00004 2.61624 R51 2.04572 0.00000 -0.00001 0.00003 0.00002 2.04574 A1 1.55849 0.00015 0.00016 0.00005 0.00021 1.55871 A2 1.87794 -0.00011 -0.00045 0.00036 -0.00008 1.87786 A3 1.90655 -0.00017 -0.00002 -0.00031 -0.00033 1.90622 A4 2.11079 0.00020 -0.00009 0.00049 0.00040 2.11120 A5 2.26584 -0.00003 0.00011 -0.00019 -0.00007 2.26576 A6 1.79275 0.00032 0.00007 0.00053 0.00060 1.79335 A7 1.79183 0.00026 0.00003 0.00049 0.00052 1.79235 A8 1.96791 0.00008 0.00012 0.00004 0.00016 1.96807 A9 2.00513 -0.00036 -0.00007 -0.00062 -0.00069 2.00444 A10 2.12469 0.00018 0.00004 0.00031 0.00035 2.12503 A11 2.15335 0.00018 0.00003 0.00031 0.00034 2.15369 A12 1.92851 -0.00005 -0.00001 -0.00010 -0.00010 1.92841 A13 2.15024 -0.00003 -0.00011 0.00007 -0.00004 2.15019 A14 2.20440 0.00008 0.00011 0.00004 0.00015 2.20455 A15 1.98731 -0.00010 0.00009 -0.00038 -0.00029 1.98703 A16 1.89609 0.00002 0.00010 -0.00035 -0.00025 1.89583 A17 1.85050 0.00006 -0.00001 0.00036 0.00036 1.85086 A18 1.92674 -0.00000 0.00001 -0.00029 -0.00028 1.92646 A19 1.90732 0.00006 -0.00003 0.00045 0.00042 1.90774 A20 1.89243 -0.00003 -0.00019 0.00027 0.00008 1.89251 A21 1.91620 0.00010 0.00021 0.00019 0.00040 1.91660 A22 1.92537 0.00001 0.00030 -0.00004 0.00026 1.92563 A23 1.86477 -0.00008 -0.00038 0.00000 -0.00038 1.86439 A24 1.90077 0.00003 0.00017 0.00013 0.00030 1.90107 A25 1.92491 -0.00012 -0.00028 -0.00018 -0.00046 1.92445 A26 1.93178 0.00006 -0.00003 -0.00010 -0.00013 1.93165 A27 1.95918 -0.00015 -0.00007 -0.00007 -0.00014 1.95904 A28 1.93498 0.00029 0.00083 0.00008 0.00091 1.93590 A29 1.87867 -0.00004 -0.00010 -0.00031 -0.00041 1.87826 A30 1.91342 -0.00006 0.00025 -0.00028 -0.00003 1.91339 A31 1.89357 0.00006 -0.00039 0.00020 -0.00019 1.89338 A32 1.88163 -0.00010 -0.00059 0.00041 -0.00018 1.88145 A33 1.93414 -0.00004 0.00008 -0.00032 -0.00025 1.93389 A34 1.92037 0.00001 -0.00011 0.00026 0.00015 1.92052 A35 1.93275 0.00003 -0.00001 0.00009 0.00008 1.93282 A36 1.89308 0.00002 0.00003 -0.00001 0.00003 1.89311 A37 1.89521 0.00001 0.00007 -0.00015 -0.00008 1.89513 A38 1.88712 -0.00001 -0.00006 0.00014 0.00007 1.88719 A39 1.97930 -0.00017 -0.00023 0.00001 -0.00022 1.97908 A40 2.13321 -0.00005 -0.00032 0.00037 0.00005 2.13326 A41 2.17049 0.00023 0.00052 -0.00040 0.00013 2.17062 A42 1.93110 -0.00009 -0.00008 -0.00008 -0.00017 1.93093 A43 2.10263 0.00004 0.00009 -0.00004 0.00005 2.10268 A44 2.24923 0.00005 -0.00001 0.00009 0.00008 2.24932 A45 1.98789 0.00003 0.00004 -0.00000 0.00004 1.98793 A46 2.08985 -0.00001 0.00006 -0.00012 -0.00005 2.08979 A47 2.20532 -0.00002 -0.00010 0.00012 0.00002 2.20535 A48 2.11561 -0.00002 -0.00010 0.00014 0.00004 2.11565 A49 2.09755 -0.00000 -0.00000 0.00001 0.00001 2.09756 A50 2.07001 0.00002 0.00010 -0.00015 -0.00005 2.06997 A51 2.11115 -0.00001 -0.00005 0.00008 0.00002 2.11117 A52 2.09822 0.00003 0.00007 -0.00005 0.00002 2.09824 A53 2.07368 -0.00002 -0.00001 -0.00003 -0.00004 2.07364 A54 2.09295 -0.00001 -0.00011 0.00019 0.00008 2.09303 A55 2.09859 -0.00001 -0.00008 0.00012 0.00005 2.09864 A56 2.09161 0.00001 0.00018 -0.00031 -0.00013 2.09148 A57 2.09634 -0.00002 -0.00010 0.00014 0.00004 2.09637 A58 2.09853 0.00000 -0.00012 0.00024 0.00012 2.09865 A59 2.08831 0.00002 0.00022 -0.00038 -0.00015 2.08816 A60 2.09381 -0.00001 -0.00016 0.00027 0.00012 2.09393 A61 2.09145 0.00001 0.00018 -0.00031 -0.00012 2.09133 A62 2.09792 -0.00000 -0.00003 0.00003 0.00001 2.09793 A63 2.11008 -0.00001 -0.00000 -0.00002 -0.00002 2.11006 A64 2.08406 0.00002 0.00011 -0.00013 -0.00003 2.08403 A65 2.08903 -0.00001 -0.00010 0.00015 0.00005 2.08907 A66 2.09952 0.00001 -0.00008 0.00013 0.00005 2.09957 A67 2.14942 -0.00000 0.00012 -0.00022 -0.00009 2.14933 A68 2.03418 -0.00001 -0.00005 0.00009 0.00004 2.03422 A69 2.09348 0.00000 0.00005 -0.00008 -0.00002 2.09346 A70 2.08958 -0.00003 0.00000 -0.00012 -0.00012 2.08946 A71 2.10013 0.00003 -0.00006 0.00020 0.00014 2.10027 A72 2.06647 0.00003 -0.00001 0.00009 0.00008 2.06655 A73 2.07142 -0.00000 0.00005 -0.00010 -0.00004 2.07138 A74 2.14530 -0.00002 -0.00005 0.00001 -0.00004 2.14526 A75 2.05672 0.00002 0.00002 0.00003 0.00005 2.05677 A76 2.10515 -0.00002 0.00003 -0.00016 -0.00013 2.10502 A77 2.12132 0.00000 -0.00005 0.00013 0.00008 2.12140 A78 2.08028 -0.00001 -0.00000 -0.00003 -0.00003 2.08025 A79 2.11821 0.00001 -0.00006 0.00017 0.00011 2.11832 A80 2.08469 -0.00000 0.00006 -0.00014 -0.00008 2.08461 A81 2.08324 -0.00001 0.00004 -0.00006 -0.00003 2.08321 A82 2.04355 -0.00001 -0.00006 0.00009 0.00003 2.04357 A83 2.15640 0.00002 0.00002 -0.00003 -0.00000 2.15640 A84 3.13971 0.00006 0.00054 0.00075 0.00129 3.14099 A85 3.14246 0.00007 0.00036 0.00186 0.00223 3.14469 D1 -0.00296 0.00009 0.00074 0.00225 0.00299 0.00003 D2 3.11919 0.00003 -0.00087 0.00145 0.00057 3.11976 D3 0.00900 -0.00008 -0.00043 -0.00219 -0.00262 0.00638 D4 -3.11179 -0.00003 -0.00014 -0.00094 -0.00108 -3.11288 D5 1.27700 0.00009 -0.00004 0.00040 0.00036 1.27736 D6 -0.81787 -0.00001 -0.00057 0.00014 -0.00043 -0.81830 D7 -2.91873 -0.00004 -0.00048 0.00029 -0.00019 -2.91892 D8 -0.00236 -0.00003 -0.00015 -0.00052 -0.00067 -0.00303 D9 3.13992 -0.00002 -0.00039 0.00021 -0.00018 3.13974 D10 0.00185 0.00001 -0.00001 0.00034 0.00033 0.00217 D11 -3.13077 -0.00001 0.00040 -0.00075 -0.00035 -3.13112 D12 -3.14051 -0.00000 0.00027 -0.00048 -0.00021 -3.14073 D13 0.01006 -0.00002 0.00068 -0.00157 -0.00089 0.00917 D14 -1.64562 -0.00005 -0.00038 -0.00024 -0.00061 -1.64624 D15 2.48278 0.00001 -0.00053 0.00067 0.00014 2.48292 D16 0.45194 0.00001 -0.00036 0.00034 -0.00002 0.45193 D17 1.49681 -0.00004 -0.00068 0.00066 -0.00002 1.49679 D18 -0.65797 0.00002 -0.00084 0.00157 0.00074 -0.65724 D19 -2.68881 0.00002 -0.00066 0.00124 0.00058 -2.68823 D20 0.00220 0.00004 0.00026 0.00055 0.00082 0.00302 D21 3.13753 -0.00000 -0.00004 0.00004 -0.00000 3.13753 D22 -0.00115 -0.00003 -0.00027 -0.00036 -0.00063 -0.00178 D23 -3.13636 0.00001 0.00004 0.00016 0.00020 -3.13616 D24 -0.00047 0.00001 0.00016 0.00000 0.00016 -0.00031 D25 3.13180 0.00003 -0.00027 0.00113 0.00086 3.13267 D26 -0.00397 -0.00008 -0.00083 -0.00167 -0.00250 -0.00647 D27 -3.12563 -0.00001 0.00083 -0.00086 -0.00002 -3.12565 D28 0.01126 0.00002 0.00050 -0.00007 0.00042 0.01169 D29 3.13706 0.00002 0.00034 0.00044 0.00077 3.13783 D30 0.92530 -0.00001 -0.00000 0.00374 0.00374 0.92904 D31 3.03508 0.00008 0.00060 0.00389 0.00449 3.03957 D32 -1.12500 0.00009 0.00050 0.00374 0.00424 -1.12077 D33 3.06334 -0.00006 0.00021 0.00278 0.00299 3.06633 D34 -1.11007 0.00003 0.00081 0.00293 0.00374 -1.10632 D35 1.01304 0.00004 0.00071 0.00278 0.00348 1.01652 D36 -1.13999 -0.00006 -0.00004 0.00322 0.00318 -1.13681 D37 0.96980 0.00003 0.00057 0.00336 0.00393 0.97373 D38 3.09290 0.00004 0.00047 0.00321 0.00368 3.09657 D39 -1.08199 0.00006 0.00146 0.00078 0.00224 -1.07975 D40 1.06454 0.00009 0.00234 0.00043 0.00277 1.06731 D41 3.11861 0.00011 0.00204 0.00078 0.00282 3.12143 D42 3.09705 -0.00008 0.00090 0.00049 0.00140 3.09845 D43 -1.03961 -0.00005 0.00179 0.00014 0.00193 -1.03768 D44 1.01447 -0.00003 0.00149 0.00050 0.00198 1.01645 D45 0.97814 0.00001 0.00115 0.00070 0.00185 0.97999 D46 3.12466 0.00004 0.00204 0.00035 0.00239 3.12705 D47 -1.10445 0.00006 0.00174 0.00070 0.00243 -1.10201 D48 -0.01790 0.00002 0.00266 -0.00069 0.00197 -0.01593 D49 3.13557 0.00003 0.00267 -0.00053 0.00214 3.13771 D50 2.06392 0.00003 0.00253 -0.00056 0.00197 2.06589 D51 -1.06579 0.00004 0.00255 -0.00040 0.00214 -1.06365 D52 -2.11465 0.00003 0.00254 -0.00058 0.00196 -2.11270 D53 1.03882 0.00004 0.00256 -0.00043 0.00213 1.04095 D54 1.02838 0.00011 0.00119 -0.00099 0.00020 1.02858 D55 3.12195 0.00011 0.00121 -0.00104 0.00018 3.12212 D56 -1.07598 0.00012 0.00106 -0.00065 0.00041 -1.07557 D57 -1.13024 -0.00012 -0.00002 -0.00084 -0.00085 -1.13110 D58 0.96333 -0.00012 0.00001 -0.00089 -0.00088 0.96245 D59 3.04859 -0.00011 -0.00015 -0.00050 -0.00065 3.04794 D60 3.10222 0.00000 0.00077 -0.00129 -0.00051 3.10171 D61 -1.08739 0.00000 0.00079 -0.00133 -0.00054 -1.08793 D62 0.99787 0.00001 0.00064 -0.00095 -0.00031 0.99756 D63 2.32975 0.00004 0.00130 -0.00326 -0.00196 2.32780 D64 -0.83346 -0.00004 -0.00050 -0.00415 -0.00464 -0.83810 D65 -1.78068 0.00001 0.00197 -0.00349 -0.00152 -1.78220 D66 1.33929 -0.00006 0.00017 -0.00438 -0.00421 1.33508 D67 0.27748 -0.00001 0.00131 -0.00318 -0.00186 0.27562 D68 -2.88573 -0.00009 -0.00049 -0.00407 -0.00455 -2.89028 D69 -0.01324 0.00005 0.00007 0.00177 0.00184 -0.01139 D70 -3.13780 0.00005 0.00024 0.00123 0.00147 -3.13633 D71 3.10533 -0.00000 -0.00024 0.00039 0.00014 3.10547 D72 -0.01923 -0.00001 -0.00007 -0.00016 -0.00023 -0.01946 D73 2.85864 0.00002 -0.00088 0.00231 0.00143 2.86007 D74 -0.28618 0.00002 -0.00093 0.00232 0.00139 -0.28479 D75 -0.30089 0.00002 -0.00106 0.00288 0.00183 -0.29906 D76 2.83748 0.00002 -0.00110 0.00289 0.00179 2.83927 D77 3.12687 -0.00000 -0.00005 0.00003 -0.00002 3.12685 D78 -0.03281 0.00000 0.00006 -0.00011 -0.00004 -0.03285 D79 -0.01155 0.00000 -0.00000 0.00002 0.00002 -0.01152 D80 3.11196 0.00000 0.00011 -0.00012 -0.00000 3.11196 D81 -3.12876 -0.00000 0.00001 -0.00001 0.00001 -3.12875 D82 0.00574 -0.00000 -0.00005 0.00005 0.00001 0.00575 D83 0.00969 -0.00000 -0.00003 0.00000 -0.00003 0.00966 D84 -3.13900 -0.00000 -0.00009 0.00006 -0.00003 -3.13903 D85 0.00562 0.00000 0.00005 -0.00003 0.00001 0.00563 D86 3.13769 0.00000 0.00006 -0.00006 0.00000 3.13769 D87 -3.11814 -0.00000 -0.00007 0.00010 0.00004 -3.11810 D88 0.01393 -0.00000 -0.00005 0.00007 0.00002 0.01395 D89 3.14116 -0.00000 -0.00002 0.00003 0.00000 3.14116 D90 0.00235 -0.00000 -0.00005 0.00002 -0.00003 0.00231 D91 0.00906 -0.00000 -0.00004 0.00006 0.00001 0.00907 D92 -3.12976 -0.00000 -0.00007 0.00005 -0.00002 -3.12978 D93 3.14021 -0.00000 -0.00001 -0.00000 -0.00001 3.14019 D94 0.00044 0.00000 0.00007 -0.00012 -0.00005 0.00040 D95 -0.00417 0.00000 0.00002 0.00001 0.00002 -0.00414 D96 3.13926 0.00000 0.00010 -0.00011 -0.00001 3.13925 D97 -0.00195 0.00000 0.00003 -0.00002 0.00001 -0.00194 D98 -3.13643 0.00000 0.00009 -0.00008 0.00001 -3.13642 D99 3.13781 -0.00000 -0.00006 0.00010 0.00004 3.13785 D100 0.00333 0.00000 0.00000 0.00004 0.00004 0.00337 D101 -3.13219 0.00000 0.00002 0.00002 0.00004 -3.13216 D102 0.00836 0.00001 0.00024 -0.00032 -0.00008 0.00828 D103 -0.00172 -0.00001 0.00000 -0.00013 -0.00013 -0.00184 D104 3.13883 -0.00000 0.00022 -0.00047 -0.00024 3.13859 D105 -0.00890 0.00001 0.00051 -0.00069 -0.00018 -0.00908 D106 3.13263 -0.00001 -0.00010 -0.00001 -0.00011 3.13252 D107 -3.13903 0.00002 0.00053 -0.00054 -0.00001 -3.13904 D108 0.00250 0.00000 -0.00009 0.00014 0.00005 0.00256 D109 -3.14125 0.00000 0.00001 0.00005 0.00006 -3.14119 D110 0.00019 0.00001 0.00003 0.00015 0.00018 0.00037 D111 0.00140 -0.00000 -0.00021 0.00039 0.00017 0.00157 D112 -3.14035 0.00000 -0.00019 0.00049 0.00030 -3.14006 D113 -3.14105 0.00000 0.00003 -0.00005 -0.00002 -3.14107 D114 -0.00036 0.00000 -0.00003 0.00010 0.00006 -0.00029 D115 0.00070 -0.00000 0.00001 -0.00015 -0.00014 0.00056 D116 3.14139 -0.00000 -0.00005 -0.00001 -0.00006 3.14133 D117 0.00002 -0.00000 -0.00009 0.00015 0.00006 0.00008 D118 -3.14094 -0.00000 -0.00019 0.00030 0.00012 -3.14083 D119 -3.14067 -0.00000 -0.00003 0.00000 -0.00002 -3.14069 D120 0.00156 -0.00000 -0.00012 0.00015 0.00004 0.00159 D121 3.13986 -0.00002 -0.00047 0.00051 0.00004 3.13990 D122 -0.00168 0.00000 0.00013 -0.00015 -0.00002 -0.00170 D123 -0.00235 -0.00002 -0.00038 0.00036 -0.00002 -0.00237 D124 3.13930 0.00000 0.00023 -0.00030 -0.00008 3.13922 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.032911 0.001800 NO RMS Displacement 0.006462 0.001200 NO Predicted change in Energy=-3.342125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941847 8.037454 6.735738 2 9 0 -2.011130 10.800994 2.735114 3 9 0 2.405610 9.320526 -0.074866 4 8 0 1.114933 8.455778 4.465306 5 7 0 1.105454 11.277841 5.076798 6 7 0 2.085052 11.094029 6.002135 7 7 0 2.657380 12.745263 4.566953 8 7 0 -0.477177 7.368291 6.510449 9 7 0 3.725982 4.066620 11.976972 10 6 0 2.988977 11.992365 5.652363 11 6 0 1.470000 12.268268 4.234268 12 6 0 -0.103746 10.470104 5.096771 13 6 0 -0.040850 9.215619 4.167590 14 6 0 -1.338101 8.349136 4.390312 15 6 0 -1.384218 7.117854 3.462603 16 6 0 -1.449128 7.904451 5.829702 17 6 0 -2.156872 7.318381 8.094234 18 6 0 -0.848383 7.033557 7.801123 19 6 0 2.958368 4.571911 11.275325 20 6 0 0.133916 6.410947 8.705937 21 6 0 -0.082194 6.362688 10.092620 22 6 0 0.837242 5.760305 10.937087 23 6 0 2.007178 5.193686 10.408169 24 6 0 2.238655 5.244027 9.026190 25 6 0 1.310804 5.847464 8.189461 26 6 0 0.077060 9.646430 2.701340 27 6 0 1.199036 9.285926 1.948037 28 6 0 1.303294 9.688468 0.627442 29 6 0 0.334525 10.448005 -0.006287 30 6 0 -0.788166 10.816084 0.730319 31 6 0 -0.890980 10.413599 2.050982 32 1 0 3.911617 12.112662 6.199443 33 1 0 0.851831 12.606195 3.417372 34 1 0 0.961549 8.007685 5.317088 35 1 0 -2.199571 8.981398 4.169117 36 1 0 -2.702132 7.132277 9.005391 37 1 0 -0.968163 6.813643 10.522241 38 1 0 0.660618 5.732886 12.004964 39 1 0 3.141380 4.809709 8.615192 40 1 0 1.491642 5.879516 7.123458 41 1 0 1.981203 8.694655 2.401622 42 1 0 0.454474 10.742328 -1.040722 43 1 0 -1.580630 11.408843 0.291492 44 1 0 -0.948724 11.101856 4.824610 45 1 0 -0.233236 10.147699 6.128435 46 1 0 -0.515704 6.478139 3.624410 47 1 0 -2.285519 6.533967 3.660324 48 1 0 -1.400665 7.423482 2.415335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.950594 0.000000 3 F 8.753622 5.440162 0.000000 4 O 4.667689 4.273859 4.798625 0.000000 5 N 5.443605 3.927336 5.662255 2.887568 0.000000 6 N 5.928790 5.247667 6.338613 3.203645 1.360018 7 N 7.630102 5.378737 5.773967 4.559513 2.195848 8 N 2.563812 5.328190 7.449030 2.810703 4.454734 9 N 9.364721 12.793678 13.213392 9.083359 10.318976 10 C 7.210389 5.910227 6.346668 4.174756 2.095108 11 C 6.604660 4.064311 5.304073 3.835952 1.350443 12 C 4.081522 3.053691 5.862102 2.437507 1.454305 13 C 4.049598 2.906442 4.898429 1.414860 2.528523 14 C 2.858351 3.033852 5.907350 2.456496 3.875505 15 C 3.739690 3.806282 5.632783 3.006861 5.109754 16 C 1.751229 4.275778 7.192231 2.956340 4.297966 17 C 1.725910 6.392965 9.568648 5.016722 5.951892 18 C 2.554496 6.419503 8.823259 4.123712 5.408639 19 C 8.211600 11.680436 12.315914 8.053511 9.317968 20 C 3.998441 7.715210 9.525164 4.809021 6.148267 21 C 4.717108 8.806375 10.877304 6.122157 7.122338 22 C 6.092475 10.039628 11.678958 7.016170 8.053454 23 C 6.787239 10.318163 11.273136 6.837761 8.139629 24 C 6.315616 9.408411 9.973712 5.690321 7.299914 25 C 4.999442 8.082241 9.031050 4.550934 6.262574 26 C 5.289515 2.386356 3.638087 2.367786 3.059722 27 C 6.451951 3.635943 2.355665 2.651954 3.710205 28 C 7.619603 4.082328 1.357836 4.035369 4.728849 29 C 7.874025 3.625186 2.359090 4.957131 5.207755 30 C 6.958749 2.348418 3.617350 4.810713 4.763496 31 C 5.639065 1.368520 4.072044 3.699420 3.726691 32 H 7.991553 6.985770 7.030721 4.919499 3.135572 33 H 6.802716 3.452647 5.040394 4.288747 2.140688 34 H 4.153307 4.827628 5.734286 0.974601 3.282128 35 H 2.833646 2.324393 6.271689 3.368967 4.125618 36 H 2.455226 7.297489 10.645588 6.077336 6.864201 37 H 4.441930 8.810567 11.400240 6.612288 7.340422 38 H 6.786275 10.897435 12.721574 8.029134 8.885037 39 H 7.138371 9.849831 9.818653 5.884035 7.648657 40 H 4.945993 7.466453 8.030676 3.720861 5.786179 41 H 6.591881 4.526213 2.589369 2.250839 3.820517 42 H 8.906440 4.509942 2.600256 5.998405 6.175322 43 H 7.399154 2.554623 4.515019 5.779911 5.489204 44 H 4.124986 2.363307 6.199158 3.374834 2.077070 45 H 3.486908 3.886172 6.791809 2.728764 2.043344 46 H 4.242404 4.659852 5.504352 2.697618 5.270173 47 H 3.485600 4.374794 6.612356 3.988036 6.000786 48 H 4.627968 3.447102 4.928245 3.405327 5.312259 6 7 8 9 10 6 N 0.000000 7 N 2.261390 0.000000 8 N 4.550222 6.520311 0.000000 9 N 9.368874 11.461638 7.645290 0.000000 10 C 1.321525 1.361958 5.842311 10.166675 0.000000 11 C 2.209634 1.322148 5.743019 11.502432 2.096285 12 C 2.449450 3.616749 3.429166 10.149315 3.491547 13 C 3.378378 4.460754 3.015292 10.084030 4.369751 14 C 4.674440 5.943148 2.489623 10.076819 5.795645 15 C 5.856196 7.015828 3.189797 10.388390 6.905124 16 C 4.763777 6.472357 1.302141 8.905035 6.036495 17 C 6.051968 8.066585 2.309165 7.762576 7.368082 18 C 5.322484 7.441360 1.384082 6.867696 6.628143 19 C 8.432511 10.578116 6.505902 1.156226 9.310305 20 C 5.748803 7.976379 2.471864 5.394300 6.973372 21 C 6.619260 8.875558 3.741550 4.829588 7.800079 22 C 7.372882 9.627105 4.889626 3.506387 8.449665 23 C 7.364323 9.569164 5.108146 2.585674 8.354859 24 C 6.587186 8.736629 4.268161 3.507926 7.581936 25 C 5.736750 7.906673 2.885980 4.832156 6.856599 26 C 4.125873 4.443122 4.472852 11.423059 4.763529 27 C 4.526585 4.577390 5.225190 11.584738 4.924503 28 C 5.610176 5.166942 6.569860 12.895209 5.779213 29 C 6.291489 5.620283 7.253368 13.993661 6.438283 30 C 6.010381 5.505750 6.737499 13.871554 6.314821 31 C 4.993132 4.935345 5.415900 12.654081 5.524175 32 H 2.100687 2.153676 6.470494 9.907224 1.079367 33 H 3.238593 2.144967 6.226478 12.427866 3.152676 34 H 3.355155 5.087553 1.975568 8.217550 4.483363 35 H 5.116753 6.157510 3.324242 10.964936 6.179561 36 H 6.901606 8.940343 3.351248 7.716813 8.200730 37 H 6.933627 9.153914 4.079605 5.630042 8.135959 38 H 8.173422 10.415590 5.844555 3.489081 9.217260 39 H 6.887421 8.921632 4.906144 3.492206 7.771237 40 H 5.366623 7.418433 2.543321 5.642293 6.463208 41 H 4.327987 4.642553 4.968434 10.777304 4.738968 42 H 7.237701 6.349060 8.322997 14.990938 7.265239 43 H 6.793216 6.166548 7.497939 14.785764 7.068292 44 H 3.254294 3.971293 4.123580 11.068139 4.121126 45 H 2.507181 4.188225 2.816123 9.319888 3.743274 46 H 5.807233 7.087574 3.020443 9.673294 6.841204 47 H 6.736478 7.989646 3.476983 10.554269 7.847461 48 H 6.203892 7.029833 4.198314 11.356758 7.114914 11 12 13 14 15 11 C 0.000000 12 C 2.540469 0.000000 13 C 3.406725 1.562391 0.000000 14 C 4.823835 2.553669 1.575836 0.000000 15 C 5.938753 3.943057 2.588873 1.542344 0.000000 16 C 5.487223 2.988280 2.542641 1.510600 2.495216 17 C 7.249477 4.809727 4.847225 3.930888 4.699916 18 C 6.745336 4.435974 4.314634 3.688388 4.372297 19 C 10.536870 9.074126 9.004401 8.951563 9.294004 20 C 7.489269 5.436848 5.337914 4.954597 5.504271 21 C 8.462001 6.467599 6.576238 6.167624 6.798725 22 C 9.363853 7.561544 7.650903 7.368474 7.914905 23 C 9.405070 7.778660 7.701636 7.573794 7.965229 24 C 8.537758 6.945434 6.676502 6.627687 6.898545 25 C 7.542919 5.738858 5.417277 5.263895 5.587506 26 C 3.341285 2.539532 1.532772 2.557006 3.018038 27 C 3.767577 3.607499 2.543359 3.644084 3.696978 28 C 4.437607 4.750329 3.816144 4.788525 4.676421 29 C 4.752365 5.121892 4.368173 5.151021 5.106583 30 C 4.414273 4.433288 3.864557 4.447900 4.636546 31 C 3.712245 3.146389 2.576413 3.151887 3.619101 32 H 3.138092 4.476274 5.305024 6.707953 7.777164 33 H 1.078725 2.880346 3.585486 4.885179 5.926538 34 H 4.425335 2.692008 1.945573 2.502777 3.119862 35 H 4.926815 2.732996 2.171390 1.091244 2.153313 36 H 8.157739 5.759341 5.901445 4.963898 5.697333 37 H 8.673879 6.599443 6.856455 6.332072 7.078427 38 H 10.185776 8.411220 8.604994 8.295936 8.892211 39 H 8.810001 7.412841 7.022806 7.102317 7.235865 40 H 7.011707 5.265570 4.713308 4.645056 4.817251 41 H 4.048534 3.842273 2.734730 3.884849 3.864977 42 H 5.584381 6.168837 5.450019 6.199745 6.066098 43 H 5.058699 5.114013 4.712249 5.120640 5.339205 44 H 2.749409 1.089573 2.194037 2.813840 4.232846 45 H 3.314467 1.088597 2.179609 2.734342 4.196591 46 H 6.151467 4.274733 2.830959 2.182561 1.090749 47 H 6.878630 4.724055 3.533712 2.173780 1.091953 48 H 5.917870 4.260752 2.851535 2.182037 1.091078 16 17 18 19 20 16 C 0.000000 17 C 2.443867 0.000000 18 C 2.237377 1.370833 0.000000 19 C 7.758006 6.620281 5.711491 0.000000 20 C 3.606843 2.538765 1.473514 4.238082 0.000000 21 C 4.734766 3.034993 2.507602 3.721652 1.404251 22 C 5.992514 4.412950 3.781107 2.454763 2.428174 23 C 6.344814 5.216123 4.282060 1.429449 2.808635 24 C 5.558339 4.948954 3.772666 2.455267 2.427795 25 C 4.173355 3.767950 2.493935 3.723447 1.403327 26 C 3.892350 6.284391 5.804424 10.371398 6.821054 27 C 4.897812 7.273863 6.597250 10.597900 7.420862 28 C 6.149963 8.564055 7.946066 11.928782 8.796117 29 C 6.611343 9.034382 8.603103 12.987987 9.604214 30 C 5.909161 8.266470 8.019190 12.814967 9.157836 31 C 4.570129 6.906790 6.670129 11.577189 7.833266 32 H 6.825199 7.962533 7.142849 9.139814 7.284442 33 H 5.763692 7.673742 7.291249 11.433925 8.177128 34 H 2.466738 4.232284 3.224160 7.161872 3.836515 35 H 2.116724 4.263097 4.337195 9.825788 5.712715 36 H 3.500182 1.078031 2.212780 6.614328 2.941626 37 H 4.841602 2.750092 2.732616 4.583682 2.162337 38 H 6.877542 5.074037 4.652000 2.675797 3.408924 39 H 6.197512 5.885262 4.639657 2.677004 3.408377 40 H 3.797669 4.040346 2.695692 4.593378 2.151762 41 H 4.913586 7.171027 6.318261 9.833335 6.955011 42 H 7.673329 10.099008 9.676294 14.001020 10.670567 43 H 6.555137 8.828744 8.722034 13.710971 9.935870 44 H 3.388806 5.144390 5.041900 9.975834 6.183966 45 H 2.569006 3.945856 3.588060 8.232025 4.554298 46 H 2.787285 4.835159 4.226594 8.616228 5.123323 47 H 2.698885 4.504599 4.411481 9.451786 5.597054 48 H 3.448418 5.729991 5.428055 10.277746 6.553766 21 22 23 24 25 21 C 0.000000 22 C 1.386128 0.000000 23 C 2.414874 1.403411 0.000000 24 C 2.788372 2.425290 1.402135 0.000000 25 C 2.414108 2.789499 2.415580 1.387500 0.000000 26 C 8.089459 9.138237 9.107552 8.003585 6.787764 27 C 8.747634 9.662500 9.432569 8.216934 7.126773 28 C 10.127684 11.042483 10.787082 9.548137 8.481598 29 C 10.901899 11.915733 11.784165 10.596827 9.449254 30 C 10.391526 11.505692 11.536295 10.441788 9.204981 31 C 9.040572 10.178544 10.270803 9.228901 7.961053 32 H 8.010591 8.499970 8.319405 7.613636 7.069449 33 H 9.187640 10.169195 10.254334 9.358613 8.286371 34 H 5.157627 6.053970 5.910248 4.798566 3.610964 35 H 6.813869 8.087217 8.424326 7.566832 6.189301 36 H 2.939117 4.259216 5.282379 5.289357 4.291870 37 H 1.082993 2.130986 3.389680 3.871117 3.401331 38 H 2.146038 1.082733 2.157247 3.406212 3.872200 39 H 3.871171 3.406447 2.156066 1.082803 2.146902 40 H 3.395046 3.871204 3.394918 2.140622 1.081708 41 H 8.297417 9.097979 8.738550 7.473822 6.484984 42 H 11.975833 12.978250 12.816998 11.608503 10.482809 43 H 11.125246 12.291492 12.403536 11.352834 10.083018 44 H 7.138803 8.311691 8.649853 7.882057 6.635987 45 H 5.483054 6.596839 6.919381 6.209125 5.012376 46 H 6.483748 7.471344 7.350792 6.187790 4.957174 47 H 6.801353 7.956222 8.109070 7.136148 5.823909 48 H 7.861575 8.966306 8.970551 7.854812 6.570878 26 27 28 29 30 26 C 0.000000 27 C 1.398663 0.000000 28 C 2.409662 1.384515 0.000000 29 C 2.835499 2.432528 1.384566 0.000000 30 C 2.449823 2.788045 2.378300 1.392303 0.000000 31 C 1.395928 2.377059 2.714244 2.394870 1.384455 32 H 5.746552 5.781262 6.612659 7.353758 7.326691 33 H 3.142162 3.647421 4.062100 4.080053 3.621372 34 H 3.210911 3.611206 4.993456 5.889537 5.655711 35 H 2.789208 4.071420 5.031249 5.099664 4.145295 36 H 7.333890 8.346470 9.631593 10.071032 9.257998 37 H 8.383535 9.182913 10.551359 11.214075 10.579871 38 H 10.110084 10.679689 12.062656 12.907705 12.452128 39 H 8.231499 8.261972 9.538606 10.677018 10.662509 40 H 5.978780 6.202759 7.532716 8.546536 8.392821 41 H 2.149760 1.080336 2.143581 3.403500 3.868220 42 H 3.917456 3.407076 2.147997 1.082160 2.164759 43 H 3.414880 3.870073 3.374844 2.163262 1.082558 44 H 2.771060 4.023077 4.968448 5.041014 4.107391 45 H 3.477432 4.502197 5.729986 6.168254 5.467572 46 H 3.352834 3.692456 4.753607 5.446530 5.221855 47 H 4.023538 4.758921 5.659402 5.968950 5.400326 48 H 2.684579 3.231951 3.954505 4.245336 3.837210 31 32 33 34 35 31 C 0.000000 32 H 6.569740 0.000000 33 H 3.116390 4.164827 0.000000 34 H 4.459567 5.131500 4.976671 0.000000 35 H 2.872300 7.160563 4.797429 3.501233 0.000000 36 H 7.900073 8.741811 8.591880 5.271857 5.202054 37 H 9.204774 8.401098 9.345865 5.678304 6.824786 38 H 11.108478 9.218168 11.001168 7.070569 8.951760 39 H 9.526403 7.730604 9.645961 5.084899 8.105327 40 H 7.208662 6.749978 7.706662 2.841315 5.654631 41 H 3.365583 5.461933 4.196114 3.164106 4.548091 42 H 3.387764 8.139389 4.848350 6.939536 6.106329 43 H 2.135868 8.097161 4.137830 6.579299 4.616444 44 H 2.858329 5.151196 2.735938 3.669547 2.547671 45 H 4.138714 4.587585 3.817255 2.581754 3.010923 46 H 4.254921 7.614448 6.282204 2.717894 3.065684 47 H 4.425637 8.716276 6.839148 3.931942 2.501235 48 H 3.055050 8.032947 5.739192 3.787021 2.478125 36 37 38 39 40 36 H 0.000000 37 H 2.325728 0.000000 38 H 4.718455 2.453453 0.000000 39 H 6.300255 4.953880 4.300813 0.000000 40 H 4.764328 4.298250 4.953908 2.468075 0.000000 41 H 8.245267 8.842025 10.136084 7.419385 5.519095 42 H 11.131982 12.294738 13.975942 11.646979 9.559105 43 H 9.771326 11.232061 13.207767 11.624540 9.310643 44 H 6.025855 7.131069 9.108968 8.407650 6.205878 45 H 4.844078 5.564313 7.404265 6.787204 4.709847 46 H 5.844940 6.920791 8.495459 6.408262 4.078127 47 H 5.394561 6.992821 8.885633 7.548180 5.166096 48 H 6.723650 8.141308 9.953291 8.117895 5.737220 41 42 43 44 45 41 H 0.000000 42 H 4.286444 0.000000 43 H 4.950366 2.522040 0.000000 44 H 4.499996 6.041552 4.587233 0.000000 45 H 4.572112 7.226572 6.121753 1.767002 0.000000 46 H 3.555658 6.394374 6.046011 4.796534 4.451471 47 H 4.945485 6.878787 5.967438 4.899815 4.833477 48 H 3.612908 5.138152 4.519535 4.420327 4.750933 46 47 48 46 H 0.000000 47 H 1.771060 0.000000 48 H 1.771636 1.767542 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): 0.2262761 0.0706876 0.0648615 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 3101.2395356940 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.36D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.chk" B after Tr= -0.005409 0.001172 -0.001275 Rot= 1.000000 -0.000030 -0.000039 0.000129 Ang= -0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1046. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2283 270. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1418 620. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613795 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060168 0.000066359 0.000059045 2 9 -0.000003813 0.000017555 -0.000011966 3 9 -0.000044612 0.000017917 0.000029637 4 8 -0.000040036 -0.000026044 0.000068017 5 7 -0.000025204 -0.000057170 -0.000002367 6 7 0.000012539 0.000054549 -0.000090501 7 7 -0.000031466 -0.000067349 0.000030998 8 7 0.000077463 0.000006555 -0.000020041 9 7 0.000023991 0.000028067 0.000041828 10 6 0.000122971 0.000042432 0.000089869 11 6 -0.000021400 0.000066637 -0.000043050 12 6 -0.000010894 0.000088391 0.000030006 13 6 0.000047882 -0.000055768 0.000051272 14 6 -0.000041882 -0.000053864 -0.000003469 15 6 0.000017090 0.000012231 -0.000024345 16 6 -0.000062878 -0.000030030 -0.000014665 17 6 -0.000032182 -0.000063226 0.000018499 18 6 -0.000028585 0.000062758 -0.000017272 19 6 -0.000062793 -0.000043539 -0.000104327 20 6 -0.000029736 0.000025473 -0.000004620 21 6 -0.000012468 -0.000015485 0.000077569 22 6 -0.000074774 0.000045903 0.000033405 23 6 0.000036862 0.000016656 0.000015424 24 6 0.000031102 -0.000001606 -0.000049447 25 6 0.000084733 -0.000031240 -0.000018027 26 6 0.000044921 0.000022733 -0.000011767 27 6 -0.000025060 0.000003914 0.000010521 28 6 0.000083153 -0.000028824 -0.000064745 29 6 -0.000056345 0.000026136 0.000043897 30 6 0.000008443 0.000008478 -0.000018562 31 6 -0.000005603 -0.000042386 -0.000048209 32 1 0.000000320 -0.000000434 0.000007224 33 1 -0.000003210 -0.000017915 0.000018697 34 1 -0.000026935 0.000023637 -0.000073233 35 1 0.000011482 -0.000054225 0.000014434 36 1 -0.000015775 -0.000006245 -0.000001331 37 1 0.000007268 -0.000023298 0.000015585 38 1 -0.000023135 0.000008034 0.000005835 39 1 0.000008265 -0.000001068 -0.000023347 40 1 0.000011699 -0.000011633 0.000007967 41 1 -0.000007344 0.000000922 0.000000409 42 1 0.000003357 0.000001926 -0.000007356 43 1 0.000003795 -0.000000393 -0.000002832 44 1 0.000002273 -0.000044617 0.000028019 45 1 -0.000029271 0.000006936 -0.000027537 46 1 -0.000002698 -0.000001064 0.000005829 47 1 0.000017208 0.000021352 -0.000001698 48 1 0.000001114 0.000001870 -0.000019269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122971 RMS 0.000038673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099038 RMS 0.000027019 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.92D-06 DEPred=-3.34D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 6.3409D-01 5.4225D-02 Trust test= 8.73D-01 RLast= 1.81D-02 DXMaxT set to 3.77D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00231 0.00263 0.00433 0.00686 0.00833 Eigenvalues --- 0.00988 0.01051 0.01261 0.01500 0.01558 Eigenvalues --- 0.01666 0.01731 0.01761 0.01842 0.01907 Eigenvalues --- 0.02051 0.02056 0.02116 0.02123 0.02142 Eigenvalues --- 0.02155 0.02158 0.02159 0.02180 0.02188 Eigenvalues --- 0.02195 0.02199 0.02228 0.02235 0.02250 Eigenvalues --- 0.02268 0.02284 0.02315 0.02410 0.02422 Eigenvalues --- 0.02488 0.02803 0.02910 0.04302 0.04426 Eigenvalues --- 0.04998 0.05349 0.05407 0.05491 0.05571 Eigenvalues --- 0.05929 0.06775 0.07909 0.09708 0.12820 Eigenvalues --- 0.15631 0.15873 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16076 0.16288 0.17842 Eigenvalues --- 0.18367 0.19161 0.20574 0.21991 0.22091 Eigenvalues --- 0.22319 0.22751 0.23095 0.23563 0.23674 Eigenvalues --- 0.24000 0.24098 0.24614 0.24899 0.24989 Eigenvalues --- 0.24999 0.25000 0.25034 0.25174 0.25391 Eigenvalues --- 0.26073 0.26898 0.28307 0.28599 0.29285 Eigenvalues --- 0.29334 0.31266 0.32382 0.34568 0.34666 Eigenvalues --- 0.34748 0.34779 0.34964 0.35082 0.35297 Eigenvalues --- 0.35583 0.35629 0.35646 0.35676 0.35720 Eigenvalues --- 0.35777 0.35866 0.36083 0.36137 0.36233 Eigenvalues --- 0.36625 0.37508 0.41037 0.41461 0.42084 Eigenvalues --- 0.42160 0.42794 0.43226 0.45166 0.45831 Eigenvalues --- 0.46189 0.46403 0.46504 0.46833 0.46962 Eigenvalues --- 0.47837 0.48190 0.48239 0.49137 0.50841 Eigenvalues --- 0.51010 0.51384 0.53107 0.53723 0.58749 Eigenvalues --- 0.62605 0.64273 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.52899372D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30797 -0.17392 -0.02402 -0.02732 -0.01998 RFO-DIIS coefs: -0.05153 -0.01120 Iteration 1 RMS(Cart)= 0.00261004 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30934 0.00001 -0.00024 0.00011 -0.00013 3.30922 R2 3.26150 -0.00002 0.00003 -0.00004 -0.00001 3.26148 R3 2.58613 0.00000 0.00003 0.00002 0.00005 2.58617 R4 2.56594 -0.00006 0.00011 -0.00026 -0.00016 2.56578 R5 2.67370 -0.00005 0.00003 -0.00025 -0.00022 2.67348 R6 1.84173 -0.00007 0.00007 -0.00021 -0.00014 1.84159 R7 2.57006 0.00004 -0.00006 0.00009 0.00003 2.57009 R8 2.55197 0.00002 -0.00003 0.00009 0.00006 2.55203 R9 2.74824 0.00006 -0.00007 0.00004 -0.00004 2.74820 R10 2.49732 0.00001 0.00003 0.00001 0.00005 2.49737 R11 2.57373 -0.00000 -0.00005 -0.00000 -0.00006 2.57367 R12 2.49850 0.00004 -0.00001 0.00002 0.00001 2.49851 R13 2.46069 0.00002 0.00007 -0.00001 0.00006 2.46075 R14 2.61554 0.00003 -0.00002 0.00005 0.00003 2.61556 R15 2.18495 0.00003 -0.00003 0.00001 -0.00002 2.18493 R16 2.03971 0.00000 0.00000 0.00002 0.00002 2.03973 R17 2.03849 -0.00002 0.00003 -0.00003 0.00000 2.03849 R18 2.95249 0.00007 -0.00013 0.00029 0.00017 2.95266 R19 2.05899 -0.00004 0.00006 -0.00008 -0.00002 2.05897 R20 2.05715 -0.00003 0.00006 -0.00006 -0.00000 2.05715 R21 2.97790 0.00002 -0.00007 0.00013 0.00006 2.97796 R22 2.89652 0.00009 -0.00011 0.00030 0.00019 2.89670 R23 2.91461 -0.00001 0.00002 -0.00004 -0.00002 2.91459 R24 2.85462 0.00002 0.00001 0.00007 0.00009 2.85471 R25 2.06215 -0.00004 0.00006 -0.00010 -0.00005 2.06210 R26 2.06122 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R27 2.06349 -0.00003 0.00003 -0.00007 -0.00003 2.06346 R28 2.06184 0.00002 -0.00001 0.00006 0.00005 2.06189 R29 2.59050 0.00001 0.00002 0.00000 0.00002 2.59052 R30 2.03718 0.00001 -0.00001 0.00002 0.00001 2.03719 R31 2.78454 -0.00000 -0.00000 -0.00001 -0.00001 2.78453 R32 2.70127 -0.00006 0.00008 -0.00012 -0.00004 2.70123 R33 2.65365 0.00007 -0.00006 0.00012 0.00007 2.65372 R34 2.65190 0.00009 -0.00010 0.00018 0.00008 2.65198 R35 2.61940 -0.00006 0.00002 -0.00013 -0.00012 2.61929 R36 2.04656 -0.00001 0.00001 -0.00001 -0.00000 2.04656 R37 2.65206 0.00009 -0.00007 0.00018 0.00010 2.65216 R38 2.04607 0.00001 -0.00000 0.00003 0.00003 2.04610 R39 2.64965 0.00004 -0.00006 0.00007 0.00001 2.64966 R40 2.62200 -0.00005 0.00005 -0.00011 -0.00007 2.62193 R41 2.04620 0.00002 -0.00001 0.00005 0.00004 2.04624 R42 2.04413 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R43 2.64309 -0.00000 -0.00002 -0.00000 -0.00002 2.64307 R44 2.63792 0.00004 0.00000 0.00008 0.00008 2.63800 R45 2.61635 0.00003 -0.00002 0.00009 0.00006 2.61642 R46 2.04154 -0.00001 -0.00000 -0.00001 -0.00002 2.04152 R47 2.61645 0.00002 -0.00006 0.00007 0.00000 2.61645 R48 2.63107 -0.00004 0.00009 -0.00011 -0.00002 2.63105 R49 2.04499 0.00001 -0.00002 0.00003 0.00000 2.04499 R50 2.61624 -0.00000 -0.00003 -0.00001 -0.00004 2.61620 R51 2.04574 -0.00000 0.00001 -0.00000 0.00001 2.04574 A1 1.55871 0.00003 0.00003 0.00012 0.00015 1.55885 A2 1.87786 -0.00006 0.00011 -0.00030 -0.00020 1.87766 A3 1.90622 -0.00006 0.00008 -0.00029 -0.00021 1.90602 A4 2.11120 0.00003 0.00017 0.00009 0.00026 2.11146 A5 2.26576 0.00002 -0.00025 0.00020 -0.00006 2.26571 A6 1.79335 0.00010 -0.00015 0.00052 0.00036 1.79371 A7 1.79235 0.00007 -0.00012 0.00042 0.00030 1.79266 A8 1.96807 -0.00003 0.00007 -0.00008 -0.00001 1.96805 A9 2.00444 -0.00010 0.00016 -0.00057 -0.00040 2.00404 A10 2.12503 0.00005 -0.00010 0.00027 0.00017 2.12520 A11 2.15369 0.00005 -0.00007 0.00030 0.00023 2.15392 A12 1.92841 -0.00002 0.00003 -0.00008 -0.00006 1.92835 A13 2.15019 -0.00001 0.00012 -0.00013 -0.00001 2.15018 A14 2.20455 0.00003 -0.00014 0.00021 0.00007 2.20462 A15 1.98703 0.00002 0.00004 0.00007 0.00010 1.98713 A16 1.89583 0.00001 -0.00023 0.00032 0.00009 1.89592 A17 1.85086 0.00001 0.00002 0.00011 0.00013 1.85099 A18 1.92646 -0.00001 0.00001 -0.00012 -0.00011 1.92636 A19 1.90774 -0.00002 0.00002 -0.00009 -0.00007 1.90766 A20 1.89251 -0.00001 0.00015 -0.00029 -0.00014 1.89237 A21 1.91660 0.00000 -0.00008 0.00015 0.00007 1.91666 A22 1.92563 -0.00004 0.00034 -0.00054 -0.00020 1.92544 A23 1.86439 0.00002 -0.00016 0.00003 -0.00012 1.86427 A24 1.90107 0.00003 0.00000 0.00024 0.00025 1.90132 A25 1.92445 0.00000 -0.00001 0.00008 0.00008 1.92453 A26 1.93165 -0.00000 -0.00010 0.00002 -0.00008 1.93157 A27 1.95904 -0.00004 0.00013 -0.00034 -0.00021 1.95883 A28 1.93590 -0.00004 0.00029 -0.00012 0.00017 1.93607 A29 1.87826 0.00004 -0.00027 0.00028 0.00001 1.87827 A30 1.91339 0.00007 -0.00018 0.00036 0.00018 1.91357 A31 1.89338 -0.00002 -0.00002 -0.00009 -0.00011 1.89327 A32 1.88145 -0.00002 0.00004 -0.00008 -0.00004 1.88141 A33 1.93389 -0.00000 -0.00005 -0.00007 -0.00012 1.93378 A34 1.92052 -0.00002 0.00007 -0.00006 0.00001 1.92053 A35 1.93282 0.00001 0.00002 0.00006 0.00009 1.93291 A36 1.89311 0.00001 -0.00003 0.00003 0.00000 1.89311 A37 1.89513 0.00000 -0.00005 0.00003 -0.00002 1.89511 A38 1.88719 0.00000 0.00004 0.00001 0.00005 1.88724 A39 1.97908 -0.00001 -0.00002 -0.00006 -0.00008 1.97900 A40 2.13326 0.00004 0.00021 0.00006 0.00027 2.13353 A41 2.17062 -0.00003 -0.00020 0.00002 -0.00018 2.17044 A42 1.93093 -0.00004 0.00002 -0.00018 -0.00016 1.93077 A43 2.10268 0.00001 -0.00009 0.00008 -0.00001 2.10267 A44 2.24932 0.00003 0.00006 0.00013 0.00019 2.24950 A45 1.98793 0.00004 -0.00011 0.00020 0.00009 1.98801 A46 2.08979 -0.00002 0.00002 -0.00012 -0.00009 2.08970 A47 2.20535 -0.00002 0.00009 -0.00009 -0.00000 2.20534 A48 2.11565 -0.00001 0.00004 -0.00002 0.00002 2.11568 A49 2.09756 -0.00002 0.00005 -0.00008 -0.00004 2.09752 A50 2.06997 0.00002 -0.00009 0.00010 0.00001 2.06998 A51 2.11117 -0.00002 0.00005 -0.00007 -0.00002 2.11116 A52 2.09824 0.00003 -0.00003 0.00016 0.00013 2.09837 A53 2.07364 -0.00002 -0.00003 -0.00009 -0.00011 2.07353 A54 2.09303 -0.00002 0.00007 -0.00007 0.00000 2.09303 A55 2.09864 -0.00001 0.00004 -0.00007 -0.00004 2.09860 A56 2.09148 0.00003 -0.00011 0.00014 0.00004 2.09152 A57 2.09637 -0.00001 0.00006 -0.00005 0.00001 2.09638 A58 2.09865 -0.00004 0.00009 -0.00011 -0.00003 2.09862 A59 2.08816 0.00005 -0.00014 0.00017 0.00002 2.08818 A60 2.09393 -0.00003 0.00010 -0.00011 -0.00001 2.09391 A61 2.09133 0.00004 -0.00011 0.00014 0.00004 2.09137 A62 2.09793 -0.00000 0.00001 -0.00003 -0.00002 2.09790 A63 2.11006 -0.00000 0.00001 -0.00002 -0.00000 2.11006 A64 2.08403 0.00002 -0.00003 0.00007 0.00005 2.08408 A65 2.08907 -0.00002 0.00001 -0.00006 -0.00004 2.08903 A66 2.09957 0.00000 -0.00004 0.00003 -0.00001 2.09956 A67 2.14933 0.00003 -0.00002 0.00008 0.00006 2.14939 A68 2.03422 -0.00003 0.00006 -0.00010 -0.00005 2.03418 A69 2.09346 0.00001 -0.00008 0.00010 0.00002 2.09348 A70 2.08946 -0.00001 0.00001 -0.00011 -0.00010 2.08936 A71 2.10027 -0.00000 0.00007 0.00001 0.00008 2.10035 A72 2.06655 0.00001 -0.00004 0.00009 0.00005 2.06660 A73 2.07138 0.00001 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-0.81730 D7 -2.91892 0.00003 0.00128 0.00000 0.00129 -2.91764 D8 -0.00303 0.00001 -0.00018 0.00011 -0.00006 -0.00309 D9 3.13974 0.00001 0.00039 0.00033 0.00072 3.14045 D10 0.00217 0.00000 0.00011 0.00006 0.00017 0.00234 D11 -3.13112 -0.00000 -0.00013 -0.00006 -0.00019 -3.13131 D12 -3.14073 -0.00001 -0.00052 -0.00018 -0.00070 -3.14143 D13 0.00917 -0.00001 -0.00076 -0.00030 -0.00106 0.00811 D14 -1.64624 0.00001 0.00046 0.00014 0.00060 -1.64564 D15 2.48292 -0.00000 0.00059 0.00001 0.00060 2.48352 D16 0.45193 0.00000 0.00052 0.00014 0.00066 0.45259 D17 1.49679 0.00002 0.00115 0.00041 0.00156 1.49835 D18 -0.65724 0.00001 0.00128 0.00028 0.00156 -0.65568 D19 -2.68823 0.00001 0.00121 0.00041 0.00161 -2.68661 D20 0.00302 -0.00001 0.00019 -0.00025 -0.00006 0.00295 D21 3.13753 -0.00000 0.00006 -0.00006 -0.00001 3.13753 D22 -0.00178 0.00001 -0.00013 0.00029 0.00016 -0.00162 D23 -3.13616 0.00000 0.00001 0.00010 0.00010 -3.13606 D24 -0.00031 -0.00001 0.00000 -0.00019 -0.00019 -0.00050 D25 3.13267 -0.00001 0.00026 -0.00008 0.00018 3.13285 D26 -0.00647 0.00004 -0.00049 0.00152 0.00104 -0.00543 D27 -3.12565 0.00001 0.00009 0.00023 0.00032 -3.12533 D28 0.01169 0.00000 0.00004 0.00017 0.00021 0.01190 D29 3.13783 -0.00001 0.00016 -0.00058 -0.00042 3.13741 D30 0.92904 0.00002 -0.00015 0.00069 0.00054 0.92957 D31 3.03957 -0.00002 0.00022 0.00027 0.00049 3.04006 D32 -1.12077 -0.00001 0.00009 0.00051 0.00060 -1.12017 D33 3.06633 0.00004 -0.00041 0.00106 0.00064 3.06697 D34 -1.10632 0.00000 -0.00004 0.00064 0.00060 -1.10573 D35 1.01652 0.00001 -0.00017 0.00088 0.00071 1.01723 D36 -1.13681 0.00001 -0.00021 0.00057 0.00036 -1.13645 D37 0.97373 -0.00003 0.00016 0.00015 0.00031 0.97404 D38 3.09657 -0.00002 0.00003 0.00039 0.00042 3.09699 D39 -1.07975 -0.00002 0.00034 0.00005 0.00038 -1.07936 D40 1.06731 0.00002 0.00041 0.00017 0.00059 1.06790 D41 3.12143 0.00000 0.00046 0.00018 0.00064 3.12207 D42 3.09845 -0.00001 0.00022 0.00004 0.00027 3.09872 D43 -1.03768 0.00002 0.00030 0.00017 0.00047 -1.03721 D44 1.01645 0.00001 0.00034 0.00018 0.00052 1.01697 D45 0.97999 -0.00002 0.00029 -0.00023 0.00006 0.98005 D46 3.12705 0.00001 0.00037 -0.00011 0.00026 3.12731 D47 -1.10201 -0.00001 0.00041 -0.00010 0.00031 -1.10170 D48 -0.01593 -0.00002 0.00043 -0.00016 0.00026 -0.01567 D49 3.13771 -0.00003 0.00066 -0.00085 -0.00018 3.13753 D50 2.06589 -0.00000 0.00024 0.00008 0.00031 2.06621 D51 -1.06365 -0.00001 0.00047 -0.00061 -0.00014 -1.06379 D52 -2.11270 0.00003 0.00017 0.00045 0.00063 -2.11207 D53 1.04095 0.00002 0.00041 -0.00023 0.00018 1.04112 D54 1.02858 -0.00001 -0.00024 0.00092 0.00068 1.02926 D55 3.12212 -0.00001 -0.00026 0.00087 0.00061 3.12273 D56 -1.07557 -0.00001 -0.00016 0.00088 0.00073 -1.07484 D57 -1.13110 0.00002 -0.00058 0.00105 0.00048 -1.13062 D58 0.96245 0.00002 -0.00060 0.00101 0.00041 0.96285 D59 3.04794 0.00001 -0.00050 0.00102 0.00052 3.04847 D60 3.10171 0.00001 -0.00051 0.00100 0.00049 3.10220 D61 -1.08793 0.00000 -0.00053 0.00096 0.00042 -1.08751 D62 0.99756 0.00000 -0.00043 0.00097 0.00054 0.99810 D63 2.32780 0.00000 -0.00159 -0.00135 -0.00293 2.32487 D64 -0.83810 0.00002 -0.00222 0.00006 -0.00216 -0.84027 D65 -1.78220 -0.00003 -0.00134 -0.00161 -0.00296 -1.78516 D66 1.33508 -0.00001 -0.00198 -0.00021 -0.00219 1.33289 D67 0.27562 -0.00002 -0.00144 -0.00157 -0.00301 0.27261 D68 -2.89028 0.00001 -0.00208 -0.00017 -0.00224 -2.89253 D69 -0.01139 -0.00004 0.00042 -0.00177 -0.00135 -0.01275 D70 -3.13633 -0.00003 0.00030 -0.00097 -0.00067 -3.13700 D71 3.10547 -0.00001 0.00017 -0.00046 -0.00028 3.10519 D72 -0.01946 0.00001 0.00005 0.00035 0.00040 -0.01907 D73 2.86007 0.00003 0.00127 0.00199 0.00326 2.86333 D74 -0.28479 0.00003 0.00129 0.00183 0.00312 -0.28166 D75 -0.29906 0.00002 0.00140 0.00114 0.00255 -0.29651 D76 2.83927 0.00001 0.00142 0.00098 0.00241 2.84167 D77 3.12685 -0.00000 0.00008 -0.00008 -0.00000 3.12685 D78 -0.03285 0.00001 0.00004 0.00014 0.00018 -0.03267 D79 -0.01152 0.00000 0.00006 0.00007 0.00013 -0.01139 D80 3.11196 0.00001 0.00002 0.00029 0.00032 3.11227 D81 -3.12875 -0.00000 -0.00005 0.00005 -0.00000 -3.12876 D82 0.00575 -0.00000 -0.00004 0.00002 -0.00002 0.00573 D83 0.00966 -0.00000 -0.00004 -0.00010 -0.00014 0.00952 D84 -3.13903 -0.00000 -0.00002 -0.00013 -0.00016 -3.13918 D85 0.00563 -0.00000 -0.00004 -0.00004 -0.00009 0.00555 D86 3.13769 0.00000 -0.00004 0.00014 0.00010 3.13778 D87 -3.11810 -0.00001 -0.00000 -0.00026 -0.00027 -3.11837 D88 0.01395 -0.00000 -0.00001 -0.00008 -0.00008 0.01387 D89 3.14116 0.00001 -0.00002 0.00025 0.00023 3.14139 D90 0.00231 0.00000 -0.00000 0.00004 0.00004 0.00235 D91 0.00907 0.00000 -0.00002 0.00007 0.00005 0.00912 D92 -3.12978 -0.00000 -0.00000 -0.00014 -0.00014 -3.12992 D93 3.14019 -0.00001 0.00005 -0.00028 -0.00024 3.13996 D94 0.00040 -0.00000 -0.00001 -0.00013 -0.00014 0.00026 D95 -0.00414 -0.00000 0.00003 -0.00008 -0.00005 -0.00419 D96 3.13925 0.00000 -0.00003 0.00007 0.00005 3.13929 D97 -0.00194 0.00000 -0.00001 0.00011 0.00010 -0.00184 D98 -3.13642 0.00000 -0.00002 0.00014 0.00012 -3.13630 D99 3.13785 -0.00000 0.00005 -0.00004 0.00001 3.13785 D100 0.00337 -0.00000 0.00004 -0.00001 0.00002 0.00339 D101 -3.13216 -0.00000 0.00006 -0.00025 -0.00019 -3.13235 D102 0.00828 -0.00000 0.00002 -0.00030 -0.00027 0.00800 D103 -0.00184 0.00001 -0.00016 0.00039 0.00023 -0.00161 D104 3.13859 0.00001 -0.00020 0.00035 0.00015 3.13874 D105 -0.00908 0.00001 -0.00014 0.00061 0.00047 -0.00861 D106 3.13252 0.00000 -0.00003 0.00011 0.00008 3.13259 D107 -3.13904 0.00000 0.00009 -0.00006 0.00003 -3.13901 D108 0.00256 -0.00001 0.00020 -0.00055 -0.00036 0.00220 D109 -3.14119 -0.00000 0.00005 -0.00009 -0.00004 -3.14123 D110 0.00037 -0.00000 0.00005 -0.00001 0.00004 0.00041 D111 0.00157 -0.00000 0.00009 -0.00005 0.00004 0.00162 D112 -3.14006 -0.00000 0.00009 0.00004 0.00013 -3.13993 D113 -3.14107 -0.00000 0.00004 -0.00016 -0.00012 -3.14119 D114 -0.00029 0.00000 0.00002 -0.00001 0.00001 -0.00029 D115 0.00056 -0.00000 0.00004 -0.00024 -0.00021 0.00035 D116 3.14133 -0.00000 0.00002 -0.00009 -0.00007 3.14126 D117 0.00008 0.00000 -0.00001 0.00009 0.00009 0.00016 D118 -3.14083 0.00000 -0.00000 0.00012 0.00012 -3.14071 D119 -3.14069 -0.00000 0.00001 -0.00006 -0.00005 -3.14074 D120 0.00159 -0.00000 0.00002 -0.00003 -0.00002 0.00158 D121 3.13990 -0.00000 -0.00001 -0.00017 -0.00018 3.13972 D122 -0.00170 0.00001 -0.00011 0.00031 0.00020 -0.00150 D123 -0.00237 -0.00000 -0.00002 -0.00020 -0.00021 -0.00258 D124 3.13922 0.00001 -0.00012 0.00029 0.00017 3.13939 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.013460 0.001800 NO RMS Displacement 0.002611 0.001200 NO Predicted change in Energy=-7.636735D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939895 8.042467 6.738055 2 9 0 -2.010992 10.800838 2.734535 3 9 0 2.405096 9.318518 -0.075356 4 8 0 1.115707 8.457083 4.465699 5 7 0 1.105396 11.280020 5.075352 6 7 0 2.086163 11.097130 5.999655 7 7 0 2.655220 12.749415 4.564846 8 7 0 -0.476766 7.368471 6.511425 9 7 0 3.723303 4.062750 11.978015 10 6 0 2.988877 11.996639 5.649672 11 6 0 1.468037 12.271337 4.232994 12 6 0 -0.103248 10.471512 5.096458 13 6 0 -0.040217 9.216463 4.167899 14 6 0 -1.337064 8.349454 4.391154 15 6 0 -1.382251 7.117636 3.464124 16 6 0 -1.448280 7.905756 5.830882 17 6 0 -2.156006 7.320989 8.095895 18 6 0 -0.847944 7.034601 7.802348 19 6 0 2.956559 4.566664 11.274451 20 6 0 0.133792 6.410447 8.706701 21 6 0 -0.083418 6.359295 10.093143 22 6 0 0.835492 5.755482 10.937061 23 6 0 2.006007 5.190176 10.407874 24 6 0 2.238556 5.243353 9.026177 25 6 0 1.311211 5.848205 8.189970 26 6 0 0.077377 9.646414 2.701269 27 6 0 1.199136 9.285356 1.947926 28 6 0 1.303035 9.686898 0.626962 29 6 0 0.334089 10.445985 -0.007039 30 6 0 -0.788498 10.814457 0.729510 31 6 0 -0.890987 10.412861 2.050447 32 1 0 3.911856 12.117777 6.196018 33 1 0 0.848833 12.608807 3.416693 34 1 0 0.962018 8.008615 5.317144 35 1 0 -2.198824 8.981037 4.169277 36 1 0 -2.701340 7.135655 9.007172 37 1 0 -0.969903 6.808927 10.523083 38 1 0 0.657956 5.725763 12.004743 39 1 0 3.141687 4.810031 8.614962 40 1 0 1.492852 5.882336 7.124175 41 1 0 1.981415 8.694506 2.401846 42 1 0 0.453835 10.739547 -1.041715 43 1 0 -1.581145 11.406807 0.290454 44 1 0 -0.948848 11.102484 4.824466 45 1 0 -0.232076 10.149549 6.128341 46 1 0 -0.513655 6.478306 3.626979 47 1 0 -2.283496 6.533613 3.661605 48 1 0 -1.398011 7.422577 2.416618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949711 0.000000 3 F 8.753273 5.440091 0.000000 4 O 4.667271 4.273917 4.798518 0.000000 5 N 5.441571 3.926947 5.662729 2.888036 0.000000 6 N 5.927686 5.247426 6.338054 3.203850 1.360033 7 N 7.627811 5.377781 5.776252 4.561145 2.195836 8 N 2.563715 5.329155 7.449396 2.811769 4.457102 9 N 9.364483 12.795542 13.215314 9.085407 10.324204 10 C 7.209048 5.909878 6.347368 4.176004 2.095445 11 C 6.602161 4.063421 5.306515 3.837554 1.350476 12 C 4.079419 3.053953 5.862495 2.437547 1.454286 13 C 4.048715 2.906670 4.898488 1.414745 2.528669 14 C 2.858539 3.034444 5.906993 2.456263 3.875817 15 C 3.741682 3.807045 5.631678 3.006172 5.109782 16 C 1.751162 4.276155 7.192221 2.956639 4.298574 17 C 1.725903 6.393321 9.568862 5.017285 5.952675 18 C 2.554363 6.420276 8.823648 4.124634 5.410695 19 C 8.211471 11.682108 12.316751 8.055011 9.323346 20 C 3.998325 7.716372 9.525766 4.810299 6.151702 21 C 4.716900 8.808630 10.878790 6.124275 7.127765 22 C 6.092249 10.041888 11.680420 7.018240 8.059342 23 C 6.787126 10.319687 11.273890 6.839208 8.144513 24 C 6.315607 9.408988 9.973596 5.690941 7.303042 25 C 4.999474 8.082536 9.030796 4.551337 6.264808 26 C 5.288876 2.386439 3.638054 2.367668 3.059700 27 C 6.451486 3.635981 2.355655 2.651825 3.710561 28 C 7.619190 4.082341 1.357753 4.035273 4.729193 29 C 7.873509 3.625128 2.359008 4.957019 5.207804 30 C 6.958092 2.348362 3.617275 4.810646 4.763394 31 C 5.638302 1.368545 4.071951 3.699368 3.726601 32 H 7.990522 6.985437 7.031096 4.920684 3.135913 33 H 6.799806 3.451477 5.044042 4.290507 2.140713 34 H 4.152717 4.827543 5.733879 0.974527 3.283460 35 H 2.833499 2.324961 6.271115 3.368755 4.126034 36 H 2.455221 7.297679 10.645792 6.077911 6.864853 37 H 4.441726 8.813666 11.402437 6.614990 7.346789 38 H 6.785989 10.900295 12.723568 8.031615 8.891931 39 H 7.138421 9.849837 9.817874 5.884043 7.650887 40 H 4.946160 7.465757 8.029494 3.720088 5.786431 41 H 6.591445 4.526216 2.589484 2.250624 3.820985 42 H 8.905979 4.509900 2.600114 5.998277 6.175367 43 H 7.398414 2.554506 4.514962 5.779840 5.488973 44 H 4.121867 2.363673 6.199978 3.374796 2.077109 45 H 3.484800 3.886726 6.791991 2.728615 2.043423 46 H 4.244058 4.660768 5.503926 2.697004 5.270253 47 H 3.488845 4.375263 6.610859 3.987591 6.000970 48 H 4.629955 3.448110 4.926271 3.404073 5.311852 6 7 8 9 10 6 N 0.000000 7 N 2.261094 0.000000 8 N 4.553396 6.523271 0.000000 9 N 9.375689 11.469701 7.645389 0.000000 10 C 1.321550 1.361928 5.845788 10.175161 0.000000 11 C 2.209509 1.322153 5.745572 11.508800 2.096519 12 C 2.449629 3.616711 3.430818 10.152367 3.491889 13 C 3.378422 4.461469 3.016250 10.085770 4.370405 14 C 4.674985 5.943750 2.489576 10.076885 5.796516 15 C 5.856209 7.016388 3.188866 10.386788 6.905653 16 C 4.765044 6.473221 1.302173 8.905123 6.037923 17 C 6.053880 8.067467 2.309253 7.762297 7.369907 18 C 5.325677 7.443969 1.384097 6.867634 6.631517 19 C 8.439671 10.586171 6.505709 1.156213 9.318997 20 C 5.753681 7.980919 2.471806 5.394235 6.978715 21 C 6.626523 8.882333 3.741906 4.828870 7.807885 22 C 7.380743 9.634918 4.889786 3.505479 8.458462 23 C 7.370952 9.576249 5.107978 2.585641 8.362682 24 C 6.591644 8.741742 4.267678 3.508796 7.587532 25 C 5.740144 7.910410 2.885409 4.832735 6.860824 26 C 4.125427 4.443739 4.473633 11.424890 4.763767 27 C 4.526130 4.579100 5.225765 11.586619 4.925155 28 C 5.609623 5.168592 6.570365 12.897098 5.779670 29 C 6.290796 5.620994 7.253892 13.995499 6.438230 30 C 6.009826 5.505730 6.738141 13.873384 6.314595 31 C 4.992783 4.935309 5.416660 12.655915 5.524139 32 H 2.100817 2.153792 6.474210 9.917183 1.079379 33 H 3.238495 2.145009 6.228620 12.433581 3.152893 34 H 3.356852 5.089997 1.976409 8.219596 4.485874 35 H 5.117543 6.157832 3.324381 10.965287 6.180426 36 H 6.903523 8.940990 3.351371 7.716521 8.202471 37 H 6.941875 9.161414 4.080401 5.628898 8.144595 38 H 8.182448 10.424626 5.844880 3.487504 9.227351 39 H 6.890688 8.926024 4.905475 3.493828 7.775836 40 H 5.367555 7.420111 2.542332 5.643188 6.465056 41 H 4.327563 4.644875 4.968869 10.779163 4.739982 42 H 7.236937 6.349740 8.323467 14.992746 7.265080 43 H 6.792645 6.166021 7.498553 14.787543 7.067830 44 H 3.254596 3.971032 4.124506 11.070688 4.121427 45 H 2.507728 4.188114 2.817982 9.322706 3.743714 46 H 5.807081 7.088595 3.018904 9.670912 6.841858 47 H 6.736919 7.990178 3.476023 10.552226 7.848246 48 H 6.203222 7.029848 4.197507 11.355026 7.114735 11 12 13 14 15 11 C 0.000000 12 C 2.540448 0.000000 13 C 3.407539 1.562480 0.000000 14 C 4.824394 2.553995 1.575868 0.000000 15 C 5.939355 3.943203 2.588711 1.542336 0.000000 16 C 5.487845 2.988577 2.542853 1.510646 2.495403 17 C 7.249941 4.810014 4.847529 3.931095 4.700357 18 C 6.747404 4.437203 4.315340 3.688403 4.371792 19 C 10.543235 9.077293 9.005797 8.951227 9.291606 20 C 7.492949 5.438960 5.338981 4.954504 5.503010 21 C 8.467620 6.471289 6.578281 6.168066 6.797495 22 C 9.370219 7.565369 7.652895 7.368689 7.913194 23 C 9.410706 7.781555 7.702941 7.573511 7.963106 24 C 8.541713 6.946969 6.676921 6.626942 6.896348 25 C 7.545785 5.739815 5.417433 5.263137 5.585680 26 C 3.342206 2.539753 1.532870 2.557042 3.017810 27 C 3.769605 3.607828 2.543427 3.643842 3.696136 28 C 4.439596 4.750752 3.816264 4.788321 4.675613 29 C 4.753485 5.122265 4.368287 5.150951 5.106143 30 C 4.414618 4.433669 3.864716 4.448012 4.636501 31 C 3.712470 3.146769 2.576583 3.152069 3.619161 32 H 3.138359 4.476637 5.305636 6.708872 7.777675 33 H 1.078725 2.880295 3.586464 4.885674 5.927305 34 H 4.427441 2.692463 1.945286 2.501881 3.118192 35 H 4.927068 2.733609 2.171407 1.091218 2.153206 36 H 8.157923 5.759488 5.901686 4.964089 5.697868 37 H 8.680247 6.604080 6.859220 6.333134 7.077728 38 H 10.193177 8.415816 8.607471 8.296420 8.890553 39 H 8.813276 7.413625 7.022644 7.101217 7.233408 40 H 7.012765 5.264951 4.712353 4.643759 4.815409 41 H 4.050972 3.842461 2.734663 3.884419 3.863833 42 H 5.585476 6.169227 5.450133 6.199672 6.065644 43 H 5.058512 5.114356 4.712393 5.120813 5.339356 44 H 2.749071 1.089562 2.194029 2.813831 4.232892 45 H 3.314318 1.088594 2.179631 2.734805 4.196838 46 H 6.152525 4.274752 2.830944 2.182466 1.090745 47 H 6.879095 4.724334 3.533598 2.173764 1.091936 48 H 5.918101 4.260746 2.851072 2.182111 1.091103 16 17 18 19 20 16 C 0.000000 17 C 2.443996 0.000000 18 C 2.237408 1.370845 0.000000 19 C 7.757873 6.620260 5.711432 0.000000 20 C 3.606832 2.538769 1.473509 4.238029 0.000000 21 C 4.735110 3.034712 2.507645 3.721622 1.404286 22 C 5.992692 4.412720 3.781075 2.454800 2.428141 23 C 6.344709 5.216125 4.282021 1.429431 2.808601 24 C 5.557973 4.949159 3.772640 2.455233 2.427798 25 C 4.172961 3.768228 2.493940 3.723377 1.403368 26 C 3.892556 6.284711 5.805066 10.372704 6.822014 27 C 4.897903 7.274149 6.597779 10.598993 7.421664 28 C 6.150039 8.564313 7.946543 11.929792 8.796842 29 C 6.611423 9.034584 8.603561 12.989063 9.604943 30 C 5.909302 8.266682 8.019718 12.816245 9.158684 31 C 4.570320 6.907053 6.670745 11.578595 7.834232 32 H 6.826822 7.964776 7.146654 9.149993 7.290467 33 H 5.764002 7.673657 7.292791 11.439534 8.180167 34 H 2.466585 4.232773 3.225043 7.163430 3.837863 35 H 2.116713 4.263323 4.337360 9.825892 5.712901 36 H 3.500291 1.078036 2.212892 6.614536 2.941799 37 H 4.842379 2.749598 2.732801 4.583601 2.162446 38 H 6.877875 5.073679 4.651980 2.675895 3.408903 39 H 6.196968 5.885567 4.639635 2.677010 3.408399 40 H 3.796985 4.040808 2.695730 4.593280 2.151821 41 H 4.913575 7.171262 6.318701 9.834282 6.955705 42 H 7.673395 10.099195 9.676709 14.002002 10.671230 43 H 6.555253 8.828889 8.722518 13.712275 9.936691 44 H 3.388417 5.143849 5.042384 9.978550 6.185391 45 H 2.569483 3.946331 3.589498 8.235196 4.556609 46 H 2.787171 4.835147 4.225508 8.612815 5.121266 47 H 2.699282 4.505457 4.411071 9.448941 5.595663 48 H 3.448650 5.730538 5.427632 10.275199 6.552554 21 22 23 24 25 21 C 0.000000 22 C 1.386067 0.000000 23 C 2.414868 1.403465 0.000000 24 C 2.788423 2.425353 1.402138 0.000000 25 C 2.414181 2.789518 2.415541 1.387464 0.000000 26 C 8.091403 9.140151 9.108756 8.003881 6.787826 27 C 8.749362 9.664202 9.433571 8.217045 7.126688 28 C 10.129352 11.044128 10.787998 9.548146 8.481434 29 C 10.903624 11.917447 11.785128 10.596856 9.449090 30 C 10.393422 11.507592 11.537440 10.441980 9.204939 31 C 9.042594 10.180560 10.272078 9.229228 7.961124 32 H 8.019346 8.510012 8.328484 7.620199 7.074371 33 H 9.192414 10.174684 10.259228 9.362028 8.288770 34 H 5.159783 6.056079 5.911772 4.799287 3.611432 35 H 6.814738 8.087903 8.424447 7.566379 6.188776 36 H 2.938637 4.258935 5.282610 5.289966 4.292541 37 H 1.082992 2.130862 3.389641 3.871169 3.401453 38 H 2.145976 1.082750 2.157333 3.406298 3.872238 39 H 3.871245 3.406546 2.156111 1.082826 2.146873 40 H 3.395127 3.871216 3.394863 2.140558 1.081702 41 H 8.298963 9.099500 8.739417 7.473844 6.484827 42 H 11.977492 12.979894 12.817872 11.608438 10.482573 43 H 11.127141 12.293407 12.404690 11.353023 10.082963 44 H 7.141832 8.314934 8.652225 7.883105 6.636410 45 H 5.487056 6.600858 6.922341 6.210655 5.013343 46 H 6.481554 7.468599 7.347687 6.184749 4.954599 47 H 6.799663 7.953982 8.106590 7.133888 5.822181 48 H 7.860519 8.964691 8.968340 7.852382 6.568876 26 27 28 29 30 26 C 0.000000 27 C 1.398653 0.000000 28 C 2.409694 1.384549 0.000000 29 C 2.835515 2.432540 1.384568 0.000000 30 C 2.449877 2.788077 2.378322 1.392292 0.000000 31 C 1.395972 2.377055 2.714234 2.394819 1.384435 32 H 5.746663 5.781673 6.612828 7.353449 7.326300 33 H 3.143684 3.650385 4.065274 4.082242 3.622360 34 H 3.210573 3.610806 4.993068 5.889141 5.655390 35 H 2.789062 4.071013 5.030830 5.099347 4.145172 36 H 7.334139 8.346729 9.631810 10.071152 9.258090 37 H 8.386233 9.185355 10.553775 11.216597 10.582592 38 H 10.112527 10.681907 12.064850 12.910007 12.454634 39 H 8.231182 8.261441 9.537956 10.676398 10.662075 40 H 5.977788 6.201642 7.531566 8.545398 8.391789 41 H 2.149684 1.080328 2.143654 3.403540 3.868245 42 H 3.917472 3.407066 2.147952 1.082161 2.164773 43 H 3.414924 3.870107 3.374881 2.163285 1.082561 44 H 2.771506 4.023713 4.969295 5.041860 4.108203 45 H 3.477604 4.502340 5.730251 6.168573 5.468005 46 H 3.353083 3.692209 4.753475 5.446763 5.222363 47 H 4.023120 4.757889 5.658221 5.968027 5.399799 48 H 2.683886 3.230292 3.952931 4.244440 3.837015 31 32 33 34 35 31 C 0.000000 32 H 6.569611 0.000000 33 H 3.117015 4.165077 0.000000 34 H 4.459297 5.134119 4.978584 0.000000 35 H 2.872281 7.161510 4.797428 3.500589 0.000000 36 H 7.900219 8.744055 8.591425 5.272434 5.202228 37 H 9.207612 8.410645 9.351321 5.680966 6.826357 38 H 11.111080 9.229680 11.007604 7.073037 8.952794 39 H 9.526122 7.736123 9.648839 5.085027 8.104472 40 H 7.207708 6.752317 7.707503 2.840459 5.653481 41 H 3.365548 5.462703 4.199334 3.163634 4.547561 42 H 3.387734 8.138931 4.850521 6.939116 6.106014 43 H 2.135843 8.096556 4.137990 6.578981 4.616401 44 H 2.859039 5.151546 2.735414 3.669628 2.547989 45 H 4.139168 4.588101 3.816981 2.582151 3.011884 46 H 4.255414 7.615034 6.283601 2.715900 3.065542 47 H 4.425321 8.717139 6.839550 3.930623 2.500957 48 H 3.054987 8.032649 5.739811 3.785000 2.478289 36 37 38 39 40 36 H 0.000000 37 H 2.324352 0.000000 38 H 4.717849 2.453260 0.000000 39 H 6.301057 4.953956 4.300942 0.000000 40 H 4.765263 4.298408 4.953939 2.467983 0.000000 41 H 8.245516 8.844217 10.138077 7.418773 5.517915 42 H 11.132084 12.297209 13.978189 11.646249 9.557919 43 H 9.771323 11.234804 13.210314 11.624114 9.309617 44 H 6.025113 7.135076 9.113031 8.408050 6.204878 45 H 4.844429 5.569372 7.409058 6.787931 4.709158 46 H 5.845044 6.919083 8.492698 6.405048 4.075737 47 H 5.395566 6.991509 8.883282 7.545799 5.164722 48 H 6.724314 8.140922 9.951800 8.115031 5.735026 41 42 43 44 45 41 H 0.000000 42 H 4.286468 0.000000 43 H 4.950392 2.522113 0.000000 44 H 4.500432 6.042460 4.587992 0.000000 45 H 4.572029 7.226913 6.122222 1.766900 0.000000 46 H 3.554979 6.394601 6.046657 4.796498 4.451306 47 H 4.944281 6.877796 5.967074 4.899807 4.834056 48 H 3.610892 5.137284 4.519756 4.420542 4.751070 46 47 48 46 H 0.000000 47 H 1.771043 0.000000 48 H 1.771640 1.767579 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): 0.2262874 0.0706478 0.0648517 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 3101.0655965039 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.37D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.chk" B after Tr= -0.006046 0.000340 0.000611 Rot= 1.000000 0.000014 -0.000069 0.000142 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3508 3429. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3371 941. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613836 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033157 -0.000045580 -0.000000290 2 9 0.000003922 -0.000004209 -0.000002081 3 9 0.000002089 0.000000515 0.000006192 4 8 -0.000000824 -0.000041731 0.000101562 5 7 0.000087006 0.000035313 0.000010220 6 7 -0.000004280 -0.000042192 0.000031585 7 7 -0.000005643 0.000037321 -0.000038575 8 7 0.000051088 -0.000006865 -0.000038892 9 7 0.000053530 -0.000093363 -0.000022698 10 6 -0.000069126 -0.000023939 -0.000004798 11 6 0.000031095 0.000033309 -0.000025559 12 6 -0.000024498 0.000006284 0.000021325 13 6 0.000026012 -0.000000890 -0.000014139 14 6 -0.000081350 0.000003434 -0.000010417 15 6 0.000029458 -0.000001550 -0.000005144 16 6 0.000020543 0.000046887 0.000018368 17 6 0.000009173 0.000061727 0.000004408 18 6 -0.000015976 -0.000026467 -0.000039462 19 6 -0.000101234 0.000180423 0.000060943 20 6 -0.000021203 0.000003100 -0.000015145 21 6 -0.000009883 0.000005377 0.000038661 22 6 -0.000026663 -0.000000842 0.000064617 23 6 0.000040602 -0.000072213 -0.000071661 24 6 0.000029173 -0.000018194 -0.000026287 25 6 0.000051568 -0.000001630 -0.000018705 26 6 -0.000015768 0.000028878 -0.000012945 27 6 -0.000021618 0.000021281 0.000001405 28 6 0.000040962 -0.000009203 -0.000013628 29 6 -0.000052628 0.000009782 0.000026986 30 6 0.000009648 0.000002624 -0.000022395 31 6 0.000011745 -0.000016427 0.000001647 32 1 -0.000013463 -0.000004801 -0.000003024 33 1 -0.000000326 -0.000006392 0.000021595 34 1 0.000011354 -0.000009225 -0.000018293 35 1 -0.000002354 -0.000032065 0.000014812 36 1 -0.000003900 0.000013895 -0.000001289 37 1 0.000010558 -0.000018434 0.000006069 38 1 -0.000013875 0.000002739 -0.000005175 39 1 -0.000003811 0.000001494 -0.000013466 40 1 0.000003581 -0.000003769 0.000009141 41 1 0.000002087 -0.000003791 -0.000008827 42 1 -0.000000297 0.000005122 -0.000007140 43 1 0.000008245 -0.000000091 -0.000003705 44 1 0.000010656 -0.000023262 0.000018149 45 1 -0.000019493 -0.000001305 -0.000018768 46 1 -0.000006361 -0.000010479 -0.000003276 47 1 0.000007410 0.000015662 0.000002147 48 1 -0.000003773 0.000003743 0.000005950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180423 RMS 0.000033217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150302 RMS 0.000022693 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= -4.09D-07 DEPred=-7.64D-07 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.10D-02 DXMaxT set to 3.77D-01 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00219 0.00234 0.00281 0.00689 0.00837 Eigenvalues --- 0.00968 0.01028 0.01261 0.01520 0.01553 Eigenvalues --- 0.01677 0.01739 0.01761 0.01910 0.02050 Eigenvalues --- 0.02055 0.02101 0.02117 0.02122 0.02145 Eigenvalues --- 0.02156 0.02158 0.02161 0.02187 0.02192 Eigenvalues --- 0.02195 0.02213 0.02228 0.02235 0.02257 Eigenvalues --- 0.02268 0.02284 0.02329 0.02415 0.02482 Eigenvalues --- 0.02547 0.02880 0.04222 0.04315 0.04784 Eigenvalues --- 0.05067 0.05394 0.05491 0.05570 0.05768 Eigenvalues --- 0.05982 0.06949 0.07875 0.09687 0.12838 Eigenvalues --- 0.15575 0.15860 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16030 0.16116 0.16298 0.17722 Eigenvalues --- 0.18352 0.19339 0.20815 0.21994 0.22112 Eigenvalues --- 0.22337 0.22870 0.23122 0.23571 0.23670 Eigenvalues --- 0.24113 0.24269 0.24670 0.24838 0.24991 Eigenvalues --- 0.24999 0.25009 0.25108 0.25300 0.25519 Eigenvalues --- 0.26077 0.26834 0.28308 0.28655 0.29285 Eigenvalues --- 0.29862 0.32106 0.32424 0.34567 0.34678 Eigenvalues --- 0.34750 0.34784 0.35002 0.35097 0.35426 Eigenvalues --- 0.35599 0.35615 0.35646 0.35677 0.35723 Eigenvalues --- 0.35786 0.35934 0.36126 0.36237 0.36400 Eigenvalues --- 0.37015 0.37771 0.41187 0.41534 0.41894 Eigenvalues --- 0.42161 0.42816 0.43382 0.45171 0.45980 Eigenvalues --- 0.46062 0.46402 0.46619 0.46840 0.46922 Eigenvalues --- 0.47835 0.48136 0.48262 0.49296 0.50788 Eigenvalues --- 0.51208 0.51463 0.53172 0.53737 0.58855 Eigenvalues --- 0.63363 0.64328 1.30845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.31991712D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15698 0.23900 -0.21937 -0.09091 -0.01819 RFO-DIIS coefs: -0.00797 -0.04298 -0.01656 Iteration 1 RMS(Cart)= 0.00186362 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30922 0.00001 -0.00027 0.00011 -0.00016 3.30906 R2 3.26148 -0.00002 0.00003 -0.00005 -0.00002 3.26146 R3 2.58617 -0.00001 0.00005 -0.00001 0.00004 2.58621 R4 2.56578 -0.00000 0.00006 -0.00013 -0.00007 2.56571 R5 2.67348 0.00005 -0.00002 -0.00004 -0.00007 2.67342 R6 1.84159 -0.00001 0.00002 -0.00010 -0.00008 1.84151 R7 2.57009 -0.00003 -0.00003 -0.00001 -0.00004 2.57005 R8 2.55203 0.00003 -0.00003 0.00009 0.00006 2.55209 R9 2.74820 0.00004 -0.00011 0.00010 -0.00001 2.74819 R10 2.49737 -0.00002 0.00005 -0.00002 0.00003 2.49740 R11 2.57367 0.00003 -0.00007 0.00005 -0.00003 2.57364 R12 2.49851 -0.00004 0.00002 -0.00005 -0.00004 2.49847 R13 2.46075 0.00000 0.00007 -0.00001 0.00006 2.46081 R14 2.61556 -0.00001 -0.00002 0.00002 -0.00000 2.61556 R15 2.18493 0.00006 -0.00004 0.00004 -0.00001 2.18492 R16 2.03973 -0.00001 0.00002 -0.00002 -0.00000 2.03973 R17 2.03849 -0.00002 0.00004 -0.00005 -0.00001 2.03849 R18 2.95266 0.00001 -0.00010 0.00016 0.00006 2.95272 R19 2.05897 -0.00003 0.00006 -0.00008 -0.00002 2.05895 R20 2.05715 -0.00002 0.00007 -0.00006 0.00000 2.05715 R21 2.97796 0.00000 -0.00011 0.00011 -0.00000 2.97796 R22 2.89670 0.00004 -0.00006 0.00021 0.00015 2.89685 R23 2.91459 -0.00001 0.00002 -0.00003 -0.00002 2.91458 R24 2.85471 -0.00006 0.00001 -0.00006 -0.00005 2.85466 R25 2.06210 -0.00002 0.00006 -0.00009 -0.00003 2.06207 R26 2.06121 -0.00000 0.00000 -0.00001 -0.00000 2.06121 R27 2.06346 -0.00001 0.00003 -0.00005 -0.00003 2.06343 R28 2.06189 -0.00001 -0.00000 0.00002 0.00002 2.06190 R29 2.59052 0.00002 0.00003 0.00002 0.00005 2.59057 R30 2.03719 -0.00000 -0.00001 0.00001 -0.00000 2.03719 R31 2.78453 0.00002 -0.00001 0.00003 0.00002 2.78455 R32 2.70123 -0.00005 0.00008 -0.00013 -0.00004 2.70119 R33 2.65372 0.00005 -0.00005 0.00012 0.00007 2.65378 R34 2.65198 0.00005 -0.00010 0.00016 0.00006 2.65204 R35 2.61929 -0.00002 -0.00001 -0.00007 -0.00008 2.61921 R36 2.04656 -0.00001 0.00001 -0.00003 -0.00001 2.04654 R37 2.65216 0.00004 -0.00006 0.00013 0.00007 2.65224 R38 2.04610 -0.00000 0.00001 0.00001 0.00002 2.04612 R39 2.64966 0.00003 -0.00007 0.00008 0.00001 2.64967 R40 2.62193 -0.00001 0.00003 -0.00006 -0.00003 2.62190 R41 2.04624 0.00000 0.00000 0.00002 0.00002 2.04627 R42 2.04412 -0.00001 0.00000 -0.00002 -0.00002 2.04410 R43 2.64307 0.00000 -0.00001 -0.00000 -0.00001 2.64306 R44 2.63800 -0.00001 0.00002 0.00002 0.00004 2.63805 R45 2.61642 0.00001 -0.00001 0.00005 0.00004 2.61646 R46 2.04152 -0.00000 -0.00001 -0.00000 -0.00001 2.04151 R47 2.61645 0.00002 -0.00007 0.00007 0.00000 2.61645 R48 2.63105 -0.00003 0.00009 -0.00010 -0.00001 2.63104 R49 2.04499 0.00001 -0.00002 0.00003 0.00000 2.04499 R50 2.61620 0.00001 -0.00004 0.00001 -0.00003 2.61618 R51 2.04574 -0.00000 0.00001 -0.00001 0.00000 2.04574 A1 1.55885 -0.00003 0.00006 -0.00002 0.00004 1.55889 A2 1.87766 0.00003 0.00008 -0.00004 0.00005 1.87770 A3 1.90602 0.00004 -0.00001 -0.00002 -0.00002 1.90599 A4 2.11146 -0.00004 0.00028 -0.00013 0.00015 2.11161 A5 2.26571 0.00000 -0.00027 0.00014 -0.00013 2.26558 A6 1.79371 -0.00005 0.00001 0.00004 0.00005 1.79377 A7 1.79266 -0.00004 0.00002 0.00004 0.00006 1.79272 A8 1.96805 -0.00004 0.00006 -0.00013 -0.00007 1.96799 A9 2.00404 0.00006 -0.00003 -0.00004 -0.00006 2.00397 A10 2.12520 -0.00003 -0.00001 -0.00000 -0.00001 2.12519 A11 2.15392 -0.00002 0.00003 0.00004 0.00007 2.15400 A12 1.92835 -0.00000 -0.00000 -0.00003 -0.00003 1.92832 A13 2.15018 -0.00001 0.00011 -0.00010 0.00001 2.15019 A14 2.20462 0.00001 -0.00011 0.00013 0.00002 2.20464 A15 1.98713 0.00000 -0.00000 0.00009 0.00009 1.98722 A16 1.89592 0.00000 -0.00025 0.00027 0.00002 1.89594 A17 1.85099 0.00001 0.00010 0.00005 0.00015 1.85114 A18 1.92636 0.00000 -0.00003 -0.00002 -0.00005 1.92631 A19 1.90766 -0.00001 0.00006 -0.00017 -0.00011 1.90756 A20 1.89237 -0.00001 0.00014 -0.00024 -0.00010 1.89227 A21 1.91666 -0.00001 -0.00005 -0.00001 -0.00006 1.91660 A22 1.92544 -0.00003 0.00025 -0.00042 -0.00017 1.92527 A23 1.86427 0.00004 -0.00013 0.00025 0.00013 1.86439 A24 1.90132 0.00001 0.00005 0.00002 0.00007 1.90139 A25 1.92453 -0.00001 0.00001 0.00005 0.00006 1.92459 A26 1.93157 0.00000 -0.00013 0.00010 -0.00003 1.93154 A27 1.95883 0.00001 0.00008 -0.00017 -0.00009 1.95874 A28 1.93607 -0.00009 0.00028 -0.00047 -0.00019 1.93587 A29 1.87827 0.00004 -0.00028 0.00044 0.00017 1.87844 A30 1.91357 0.00005 -0.00016 0.00024 0.00007 1.91364 A31 1.89327 -0.00002 -0.00001 0.00001 0.00000 1.89327 A32 1.88141 0.00001 0.00009 -0.00003 0.00006 1.88147 A33 1.93378 0.00002 -0.00009 0.00008 -0.00001 1.93377 A34 1.92053 -0.00002 0.00008 -0.00013 -0.00005 1.92048 A35 1.93291 -0.00001 0.00005 -0.00001 0.00004 1.93295 A36 1.89311 -0.00000 -0.00003 0.00002 -0.00002 1.89310 A37 1.89511 -0.00000 -0.00006 0.00006 -0.00000 1.89511 A38 1.88724 0.00001 0.00006 -0.00002 0.00003 1.88727 A39 1.97900 0.00004 -0.00002 0.00006 0.00004 1.97905 A40 2.13353 0.00002 0.00029 -0.00000 0.00029 2.13382 A41 2.17044 -0.00006 -0.00028 -0.00005 -0.00032 2.17012 A42 1.93077 0.00002 -0.00001 -0.00003 -0.00005 1.93072 A43 2.10267 -0.00002 -0.00009 -0.00000 -0.00009 2.10258 A44 2.24950 0.00000 0.00010 0.00004 0.00014 2.24965 A45 1.98801 0.00001 -0.00008 0.00011 0.00003 1.98805 A46 2.08970 0.00000 -0.00001 -0.00004 -0.00005 2.08965 A47 2.20534 -0.00001 0.00009 -0.00007 0.00002 2.20536 A48 2.11568 -0.00001 0.00005 -0.00003 0.00002 2.11570 A49 2.09752 0.00000 0.00004 -0.00004 -0.00000 2.09752 A50 2.06998 0.00000 -0.00009 0.00007 -0.00002 2.06996 A51 2.11116 0.00000 0.00005 -0.00003 0.00002 2.11118 A52 2.09837 0.00001 -0.00000 0.00011 0.00011 2.09848 A53 2.07353 -0.00002 -0.00005 -0.00008 -0.00013 2.07340 A54 2.09303 -0.00002 0.00008 -0.00009 -0.00002 2.09301 A55 2.09860 -0.00000 0.00004 -0.00006 -0.00002 2.09858 A56 2.09152 0.00003 -0.00011 0.00015 0.00004 2.09156 A57 2.09638 -0.00005 0.00007 -0.00013 -0.00007 2.09632 A58 2.09862 0.00001 0.00009 -0.00004 0.00005 2.09867 A59 2.08818 0.00004 -0.00016 0.00018 0.00002 2.08820 A60 2.09391 -0.00002 0.00011 -0.00012 -0.00001 2.09391 A61 2.09137 0.00002 -0.00011 0.00015 0.00004 2.09141 A62 2.09790 -0.00000 0.00000 -0.00004 -0.00003 2.09787 A63 2.11006 -0.00000 0.00001 -0.00001 0.00000 2.11006 A64 2.08408 0.00001 -0.00002 0.00005 0.00003 2.08410 A65 2.08903 -0.00001 0.00001 -0.00004 -0.00003 2.08900 A66 2.09956 0.00003 -0.00001 0.00005 0.00004 2.09960 A67 2.14939 -0.00001 -0.00004 0.00004 -0.00000 2.14939 A68 2.03418 -0.00002 0.00005 -0.00008 -0.00004 2.03414 A69 2.09348 0.00001 -0.00008 0.00009 0.00001 2.09348 A70 2.08936 0.00000 -0.00001 -0.00003 -0.00005 2.08931 A71 2.10035 -0.00001 0.00010 -0.00006 0.00004 2.10039 A72 2.06660 0.00000 -0.00003 0.00004 0.00002 2.06661 A73 2.07136 0.00001 -0.00006 0.00006 -0.00000 2.07135 A74 2.14523 -0.00002 0.00009 -0.00010 -0.00001 2.14522 A75 2.05681 0.00001 -0.00004 0.00006 0.00002 2.05684 A76 2.10494 -0.00000 0.00001 -0.00005 -0.00004 2.10489 A77 2.12144 -0.00001 0.00003 -0.00001 0.00002 2.12145 A78 2.08022 -0.00000 -0.00001 -0.00002 -0.00003 2.08019 A79 2.11837 -0.00001 0.00004 -0.00002 0.00003 2.11840 A80 2.08460 0.00001 -0.00003 0.00004 0.00000 2.08460 A81 2.08325 -0.00001 -0.00004 0.00003 -0.00001 2.08323 A82 2.04349 -0.00001 0.00005 -0.00008 -0.00004 2.04346 A83 2.15645 0.00001 -0.00001 0.00006 0.00005 2.15650 A84 3.13867 0.00015 -0.00009 0.00353 0.00344 3.14211 A85 3.14198 0.00010 0.00031 0.00152 0.00183 3.14380 D1 -0.00149 0.00002 0.00060 -0.00053 0.00006 -0.00142 D2 3.11893 0.00002 0.00011 0.00026 0.00037 3.11930 D3 0.00794 -0.00003 -0.00054 0.00038 -0.00016 0.00778 D4 -3.11228 -0.00001 -0.00034 0.00015 -0.00019 -3.11247 D5 1.27859 -0.00000 0.00168 -0.00029 0.00139 1.27998 D6 -0.81730 0.00002 0.00150 -0.00005 0.00145 -0.81585 D7 -2.91764 0.00001 0.00159 -0.00009 0.00150 -2.91614 D8 -0.00309 0.00000 -0.00024 0.00020 -0.00004 -0.00313 D9 3.14045 0.00000 0.00049 0.00022 0.00072 3.14117 D10 0.00234 -0.00000 0.00018 -0.00009 0.00008 0.00242 D11 -3.13131 0.00000 -0.00022 0.00012 -0.00010 -3.13141 D12 -3.14143 -0.00000 -0.00064 -0.00012 -0.00076 3.14100 D13 0.00811 0.00000 -0.00104 0.00009 -0.00095 0.00716 D14 -1.64564 0.00001 0.00051 0.00025 0.00076 -1.64487 D15 2.48352 0.00000 0.00073 0.00002 0.00075 2.48427 D16 0.45259 0.00000 0.00065 0.00014 0.00078 0.45337 D17 1.49835 0.00001 0.00141 0.00029 0.00170 1.50005 D18 -0.65568 0.00000 0.00163 0.00005 0.00169 -0.65399 D19 -2.68661 0.00000 0.00155 0.00017 0.00172 -2.68489 D20 0.00295 -0.00000 0.00023 -0.00025 -0.00001 0.00294 D21 3.13753 0.00000 0.00006 -0.00002 0.00003 3.13756 D22 -0.00162 0.00000 -0.00013 0.00019 0.00006 -0.00156 D23 -3.13606 -0.00000 0.00005 -0.00003 0.00002 -3.13605 D24 -0.00050 0.00000 -0.00003 -0.00005 -0.00009 -0.00058 D25 3.13285 -0.00001 0.00038 -0.00027 0.00011 3.13295 D26 -0.00543 -0.00001 -0.00048 0.00054 0.00005 -0.00538 D27 -3.12533 -0.00001 0.00001 -0.00027 -0.00026 -3.12560 D28 0.01190 -0.00001 0.00005 -0.00024 -0.00019 0.01171 D29 3.13741 0.00000 0.00014 -0.00022 -0.00009 3.13732 D30 0.92957 0.00002 0.00056 -0.00017 0.00038 0.92996 D31 3.04006 -0.00001 0.00086 -0.00068 0.00018 3.04025 D32 -1.12017 -0.00001 0.00074 -0.00051 0.00023 -1.11994 D33 3.06697 0.00003 0.00021 0.00022 0.00043 3.06740 D34 -1.10573 -0.00001 0.00052 -0.00028 0.00023 -1.10549 D35 1.01723 -0.00000 0.00039 -0.00011 0.00028 1.01751 D36 -1.13645 0.00002 0.00040 -0.00018 0.00021 -1.13624 D37 0.97404 -0.00002 0.00070 -0.00069 0.00001 0.97405 D38 3.09699 -0.00002 0.00057 -0.00052 0.00006 3.09705 D39 -1.07936 -0.00002 0.00038 -0.00011 0.00027 -1.07909 D40 1.06790 -0.00001 0.00043 -0.00027 0.00016 1.06806 D41 3.12207 -0.00003 0.00052 -0.00030 0.00022 3.12229 D42 3.09872 0.00000 0.00026 0.00015 0.00041 3.09912 D43 -1.03721 0.00001 0.00031 -0.00001 0.00029 -1.03691 D44 1.01697 -0.00000 0.00040 -0.00005 0.00036 1.01732 D45 0.98005 0.00001 0.00030 0.00001 0.00031 0.98036 D46 3.12731 0.00002 0.00035 -0.00015 0.00019 3.12750 D47 -1.10170 0.00001 0.00044 -0.00019 0.00026 -1.10145 D48 -0.01567 -0.00001 -0.00012 -0.00009 -0.00021 -0.01588 D49 3.13753 -0.00001 -0.00004 -0.00043 -0.00047 3.13706 D50 2.06621 -0.00000 -0.00025 0.00007 -0.00018 2.06603 D51 -1.06379 -0.00000 -0.00018 -0.00026 -0.00043 -1.06422 D52 -2.11207 0.00000 -0.00027 0.00020 -0.00007 -2.11214 D53 1.04112 -0.00000 -0.00020 -0.00013 -0.00033 1.04080 D54 1.02926 -0.00003 -0.00020 0.00047 0.00027 1.02953 D55 3.12273 -0.00003 -0.00025 0.00046 0.00022 3.12295 D56 -1.07484 -0.00004 -0.00010 0.00035 0.00025 -1.07459 D57 -1.13062 0.00004 -0.00050 0.00103 0.00053 -1.13008 D58 0.96285 0.00004 -0.00054 0.00102 0.00048 0.96333 D59 3.04847 0.00003 -0.00039 0.00091 0.00051 3.04898 D60 3.10220 0.00001 -0.00051 0.00093 0.00042 3.10262 D61 -1.08751 0.00001 -0.00055 0.00092 0.00037 -1.08714 D62 0.99810 0.00000 -0.00040 0.00080 0.00040 0.99850 D63 2.32487 0.00001 -0.00222 0.00023 -0.00199 2.32287 D64 -0.84027 0.00001 -0.00276 0.00111 -0.00165 -0.84191 D65 -1.78516 -0.00000 -0.00204 -0.00015 -0.00219 -1.78735 D66 1.33289 0.00000 -0.00258 0.00073 -0.00185 1.33104 D67 0.27261 0.00000 -0.00209 -0.00003 -0.00212 0.27049 D68 -2.89253 0.00001 -0.00263 0.00085 -0.00178 -2.89430 D69 -0.01275 0.00003 0.00040 -0.00017 0.00023 -0.01251 D70 -3.13700 0.00002 0.00031 -0.00019 0.00012 -3.13688 D71 3.10519 0.00001 0.00017 0.00008 0.00026 3.10545 D72 -0.01907 -0.00000 0.00009 0.00006 0.00015 -0.01892 D73 2.86333 0.00001 0.00197 0.00111 0.00308 2.86641 D74 -0.28166 0.00001 0.00197 0.00108 0.00305 -0.27862 D75 -0.29651 0.00002 0.00206 0.00113 0.00319 -0.29332 D76 2.84167 0.00002 0.00206 0.00110 0.00316 2.84484 D77 3.12685 0.00000 0.00008 -0.00001 0.00007 3.12692 D78 -0.03267 0.00001 0.00007 0.00020 0.00027 -0.03241 D79 -0.01139 -0.00000 0.00008 0.00001 0.00010 -0.01129 D80 3.11227 0.00000 0.00007 0.00022 0.00030 3.11257 D81 -3.12876 -0.00000 -0.00006 -0.00002 -0.00007 -3.12883 D82 0.00573 -0.00000 -0.00004 -0.00004 -0.00008 0.00565 D83 0.00952 -0.00000 -0.00006 -0.00005 -0.00010 0.00942 D84 -3.13918 -0.00000 -0.00004 -0.00006 -0.00011 -3.13929 D85 0.00555 0.00000 -0.00006 0.00005 -0.00001 0.00554 D86 3.13778 0.00000 -0.00003 0.00010 0.00007 3.13786 D87 -3.11837 -0.00000 -0.00004 -0.00016 -0.00020 -3.11857 D88 0.01387 -0.00000 -0.00002 -0.00011 -0.00013 0.01374 D89 3.14139 -0.00001 0.00002 -0.00006 -0.00004 3.14135 D90 0.00235 -0.00000 0.00000 -0.00008 -0.00008 0.00227 D91 0.00912 -0.00001 -0.00001 -0.00011 -0.00012 0.00900 D92 -3.12992 -0.00000 -0.00003 -0.00013 -0.00016 -3.13008 D93 3.13996 0.00001 0.00001 0.00003 0.00003 3.13999 D94 0.00026 0.00000 -0.00004 0.00006 0.00001 0.00027 D95 -0.00419 0.00000 0.00002 0.00005 0.00007 -0.00412 D96 3.13929 0.00000 -0.00003 0.00008 0.00005 3.13935 D97 -0.00184 -0.00000 0.00001 0.00001 0.00002 -0.00182 D98 -3.13630 -0.00000 -0.00001 0.00003 0.00002 -3.13628 D99 3.13785 0.00000 0.00005 -0.00002 0.00004 3.13789 D100 0.00339 0.00000 0.00004 0.00000 0.00004 0.00343 D101 -3.13235 -0.00000 -0.00000 -0.00014 -0.00014 -3.13249 D102 0.00800 0.00000 -0.00010 -0.00006 -0.00016 0.00784 D103 -0.00161 0.00000 -0.00007 0.00017 0.00009 -0.00152 D104 3.13874 0.00000 -0.00017 0.00025 0.00008 3.13881 D105 -0.00861 0.00000 -0.00016 0.00042 0.00026 -0.00835 D106 3.13259 0.00000 0.00002 0.00008 0.00010 3.13270 D107 -3.13901 -0.00000 -0.00008 0.00010 0.00001 -3.13899 D108 0.00220 -0.00000 0.00010 -0.00024 -0.00014 0.00206 D109 -3.14123 -0.00000 0.00002 -0.00003 -0.00001 -3.14123 D110 0.00041 -0.00000 0.00004 -0.00004 0.00000 0.00041 D111 0.00162 -0.00000 0.00012 -0.00011 0.00001 0.00163 D112 -3.13993 -0.00000 0.00014 -0.00012 0.00002 -3.13991 D113 -3.14119 0.00000 -0.00001 -0.00004 -0.00005 -3.14124 D114 -0.00029 -0.00000 0.00004 -0.00006 -0.00002 -0.00031 D115 0.00035 0.00000 -0.00003 -0.00003 -0.00006 0.00029 D116 3.14126 0.00000 0.00002 -0.00004 -0.00003 3.14123 D117 0.00016 -0.00000 0.00005 -0.00003 0.00001 0.00017 D118 -3.14071 -0.00000 0.00009 -0.00005 0.00003 -3.14067 D119 -3.14074 0.00000 0.00000 -0.00002 -0.00002 -3.14076 D120 0.00158 0.00000 0.00004 -0.00004 0.00000 0.00158 D121 3.13972 0.00000 0.00009 -0.00016 -0.00006 3.13966 D122 -0.00150 0.00000 -0.00008 0.00017 0.00009 -0.00141 D123 -0.00258 0.00000 0.00005 -0.00014 -0.00009 -0.00267 D124 3.13939 0.00000 -0.00012 0.00019 0.00007 3.13946 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009952 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-6.396226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938953 8.046224 6.739491 2 9 0 -2.011081 10.799834 2.733597 3 9 0 2.405822 9.317470 -0.074916 4 8 0 1.115656 8.457320 4.466512 5 7 0 1.105126 11.280742 5.074952 6 7 0 2.086409 11.097900 5.998686 7 7 0 2.653605 12.751734 4.564998 8 7 0 -0.476995 7.368454 6.511549 9 7 0 3.723863 4.057730 11.973600 10 6 0 2.988314 11.998391 5.649090 11 6 0 1.466644 12.273077 4.233257 12 6 0 -0.103330 10.471975 5.096278 13 6 0 -0.040129 9.216611 4.168106 14 6 0 -1.336920 8.349536 4.391415 15 6 0 -1.381440 7.117182 3.465080 16 6 0 -1.448267 7.906727 5.831379 17 6 0 -2.155180 7.324602 8.097306 18 6 0 -0.847779 7.035932 7.802931 19 6 0 2.955815 4.564614 11.273605 20 6 0 0.133692 6.410821 8.706925 21 6 0 -0.084253 6.357544 10.093208 22 6 0 0.834422 5.752929 10.936738 23 6 0 2.005506 5.188896 10.407352 24 6 0 2.238761 5.244090 9.025849 25 6 0 1.311622 5.849733 8.190015 26 6 0 0.077682 9.646035 2.701257 27 6 0 1.199632 9.284929 1.948238 28 6 0 1.303600 9.685860 0.627071 29 6 0 0.334519 10.444369 -0.007416 30 6 0 -0.788301 10.812837 0.728765 31 6 0 -0.890856 10.411808 2.049855 32 1 0 3.911419 12.119758 6.195169 33 1 0 0.846897 12.610674 3.417427 34 1 0 0.961237 8.008135 5.317396 35 1 0 -2.198797 8.980714 4.168919 36 1 0 -2.700191 7.140921 9.009110 37 1 0 -0.971221 6.805954 10.523407 38 1 0 0.656245 5.721536 12.004274 39 1 0 3.142288 4.811721 8.614464 40 1 0 1.493822 5.885387 7.124375 41 1 0 1.981997 8.694536 2.402591 42 1 0 0.454363 10.737463 -1.042216 43 1 0 -1.581078 11.404723 0.289317 44 1 0 -0.949073 11.102656 4.824104 45 1 0 -0.232247 10.150220 6.128217 46 1 0 -0.512908 6.478006 3.628871 47 1 0 -2.282750 6.533230 3.662396 48 1 0 -1.396567 7.421472 2.417367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948788 0.000000 3 F 8.753218 5.440053 0.000000 4 O 4.666400 4.273974 4.798849 0.000000 5 N 5.439427 3.927336 5.662807 2.888256 0.000000 6 N 5.925856 5.247769 6.337239 3.203526 1.360012 7 N 7.625414 5.378033 5.777921 4.562562 2.195827 8 N 2.563702 5.329231 7.449215 2.811466 4.457904 9 N 9.364673 12.795437 13.212449 9.083805 10.325746 10 C 7.207016 5.910210 6.347509 4.176663 2.095483 11 C 6.599756 4.063742 5.308297 3.838958 1.350509 12 C 4.077398 3.054385 5.862591 2.437491 1.454278 13 C 4.047840 2.906728 4.898579 1.414711 2.528758 14 C 2.858666 3.034273 5.907040 2.456092 3.875924 15 C 3.743091 3.807025 5.631713 3.005716 5.109788 16 C 1.751077 4.275872 7.192254 2.956301 4.298369 17 C 1.725891 6.392760 9.568671 5.016382 5.951073 18 C 2.554330 6.420154 8.823367 4.123968 5.410556 19 C 8.211460 11.682455 12.315886 8.054555 9.324951 20 C 3.998310 7.716484 9.525329 4.809731 6.152320 21 C 4.716818 8.809682 10.878988 6.124423 7.129895 22 C 6.092162 10.042891 11.680401 7.018308 8.061670 23 C 6.787135 10.319986 11.273123 6.838714 8.145905 24 C 6.315703 9.408501 9.972174 5.689795 7.303142 25 C 4.999597 8.081853 9.029482 4.549987 6.264352 26 C 5.288366 2.386468 3.638039 2.367817 3.059793 27 C 6.451231 3.635988 2.355653 2.652111 3.710599 28 C 7.619011 4.082340 1.357715 4.035584 4.729343 29 C 7.873212 3.625099 2.358973 4.957274 5.208053 30 C 6.957605 2.348342 3.617244 4.810849 4.763753 31 C 5.637674 1.368565 4.071893 3.699506 3.726957 32 H 7.988589 6.985749 7.030903 4.921178 3.135939 33 H 6.797277 3.451783 5.046969 4.292220 2.140746 34 H 4.151540 4.827450 5.733952 0.974483 3.284728 35 H 2.833539 2.324776 6.271048 3.368694 4.126370 36 H 2.455148 7.296888 10.645574 6.076907 6.862663 37 H 4.441650 8.815527 11.403358 6.615742 7.349871 38 H 6.785835 10.901798 12.723938 8.032026 8.895042 39 H 7.138558 9.848822 9.815776 5.882443 7.650255 40 H 4.946397 7.464252 8.027497 3.717806 5.784554 41 H 6.591264 4.526204 2.589539 2.250908 3.820848 42 H 8.905746 4.509885 2.600047 5.998537 6.175629 43 H 7.397843 2.554466 4.514938 5.780010 5.489387 44 H 4.119478 2.364272 6.200211 3.374727 2.077107 45 H 3.482342 3.887119 6.792034 2.728372 2.043530 46 H 4.245110 4.660926 5.504505 2.696581 5.270243 47 H 3.491170 4.374972 6.610764 3.987216 6.000991 48 H 4.631417 3.448326 4.925895 3.403416 5.311797 6 7 8 9 10 6 N 0.000000 7 N 2.261049 0.000000 8 N 4.554429 6.524524 0.000000 9 N 9.377891 11.472512 7.644744 0.000000 10 C 1.321565 1.361914 5.847094 10.178141 0.000000 11 C 2.209500 1.322135 5.746622 11.510859 2.096548 12 C 2.449710 3.616663 3.431393 10.153201 3.491963 13 C 3.378230 4.462154 3.016332 10.085010 4.370707 14 C 4.675041 5.944222 2.489369 10.075746 5.796856 15 C 5.855873 7.017092 3.187810 10.383606 6.905856 16 C 4.765030 6.473265 1.302205 8.904638 6.038062 17 C 6.052525 8.065691 2.309298 7.762812 7.368419 18 C 5.325818 7.444078 1.384095 6.867611 6.631790 19 C 8.441827 10.588941 6.505604 1.156211 9.321870 20 C 5.754682 7.982023 2.471776 5.394213 6.979983 21 C 6.629318 8.884967 3.742255 4.829779 7.810891 22 C 7.383802 9.638037 4.889993 3.506801 8.461930 23 C 7.372870 9.578604 5.107893 2.585618 8.365178 24 C 6.591966 8.742769 4.267313 3.507451 7.588473 25 C 5.739814 7.910706 2.884945 4.831739 6.861019 26 C 4.125037 4.444578 4.473629 11.423665 4.763934 27 C 4.525413 4.580415 5.225683 11.584612 4.925298 28 C 5.609001 5.170045 6.570233 12.894853 5.779855 29 C 6.290428 5.622194 7.253737 13.993625 6.438452 30 C 6.009766 5.506607 6.738046 13.872181 6.314899 31 C 4.992805 4.936032 5.416640 12.655065 5.524464 32 H 2.100824 2.153821 6.475581 9.920773 1.079377 33 H 3.238484 2.144997 6.229538 12.435348 3.152915 34 H 3.358096 5.092341 1.975779 8.218446 4.487895 35 H 5.117960 6.158187 3.324440 10.964795 6.180889 36 H 6.901584 8.938371 3.351445 7.717690 8.200234 37 H 6.945718 9.164840 4.081136 5.630241 8.148514 38 H 8.186437 10.428613 5.845221 3.489910 9.231784 39 H 6.890080 8.926409 4.904930 3.491494 7.775948 40 H 5.365502 7.419044 2.541488 5.641667 6.463651 41 H 4.326542 4.646281 4.968769 10.776747 4.740030 42 H 7.236560 6.350969 8.323281 14.990661 7.265289 43 H 6.792753 6.166719 7.498441 14.786587 7.068164 44 H 3.254814 3.970627 4.124874 11.071703 4.121402 45 H 2.508195 4.188039 2.818699 9.324041 3.743970 46 H 5.806539 7.089627 3.017287 9.666565 6.842112 47 H 6.736766 7.990750 3.475057 10.549105 7.848506 48 H 6.202668 7.030498 4.196516 11.351439 7.114731 11 12 13 14 15 11 C 0.000000 12 C 2.540392 0.000000 13 C 3.408313 1.562510 0.000000 14 C 4.824849 2.554080 1.575866 0.000000 15 C 5.940112 3.943223 2.588622 1.542327 0.000000 16 C 5.487779 2.988265 2.542661 1.510621 2.495439 17 C 7.248165 4.808557 4.846829 3.931116 4.700980 18 C 6.747356 4.436954 4.315045 3.688259 4.371309 19 C 10.545356 9.078251 9.005824 8.950852 9.289803 20 C 7.493765 5.439294 5.338871 4.954285 5.501955 21 C 8.469820 6.472883 6.578985 6.168278 6.796457 22 C 9.372763 7.567017 7.653516 7.368741 7.911820 23 C 9.412516 7.782392 7.702941 7.573174 7.961459 24 C 8.542351 6.946776 6.676221 6.626256 6.894671 25 C 7.545814 5.739199 5.416534 5.262428 5.584265 26 C 3.343290 2.539895 1.532948 2.557077 3.017874 27 C 3.771158 3.607900 2.543519 3.643923 3.696197 28 C 4.441267 4.750920 3.816376 4.788360 4.675665 29 C 4.754912 5.122515 4.368379 5.150897 5.106164 30 C 4.415715 4.434021 3.864811 4.447903 4.636496 31 C 3.713405 3.147144 2.576669 3.151958 3.619129 32 H 3.138396 4.476713 5.305844 6.709185 7.777757 33 H 1.078720 2.880192 3.587478 4.886206 5.928424 34 H 4.429506 2.693084 1.945254 2.501104 3.116570 35 H 4.927398 2.734014 2.171519 1.091202 2.153186 36 H 8.155385 5.757591 5.900825 4.964108 5.698766 37 H 8.683237 6.606563 6.860616 6.333854 7.077084 38 H 10.196478 8.418078 8.608485 8.296669 8.889197 39 H 8.813319 7.412835 7.021461 7.100252 7.231557 40 H 7.011553 5.263160 4.710581 4.642650 4.814030 41 H 4.052516 3.842373 2.734703 3.884541 3.863889 42 H 5.586899 6.169491 5.450226 6.199615 6.065668 43 H 5.059378 5.114746 4.712469 5.120643 5.339319 44 H 2.748577 1.089550 2.194011 2.813773 4.232953 45 H 3.314156 1.088597 2.179580 2.734821 4.196696 46 H 6.153597 4.274672 2.830945 2.182451 1.090743 47 H 6.879658 4.724362 3.533501 2.173713 1.091922 48 H 5.918911 4.260821 2.850883 2.182137 1.091112 16 17 18 19 20 16 C 0.000000 17 C 2.443977 0.000000 18 C 2.237383 1.370870 0.000000 19 C 7.757801 6.620323 5.711420 0.000000 20 C 3.606812 2.538812 1.473518 4.238007 0.000000 21 C 4.735366 3.034397 2.507699 3.721551 1.404322 22 C 5.992846 4.412510 3.781091 2.454767 2.428150 23 C 6.344658 5.216211 4.282031 1.429409 2.808601 24 C 5.557738 4.949489 3.772659 2.455251 2.427816 25 C 4.172693 3.768626 2.493975 3.723363 1.403400 26 C 3.892477 6.284272 5.804842 10.372542 6.821861 27 C 4.897918 7.273836 6.597523 10.598491 7.421359 28 C 6.150033 8.564059 7.946289 11.929193 8.796510 29 C 6.611314 9.034272 8.603301 12.988615 9.604664 30 C 5.909120 8.266289 8.019499 12.816097 9.158540 31 C 4.570127 6.906593 6.670553 11.578606 7.834167 32 H 6.827020 7.963371 7.147038 9.153354 7.291920 33 H 5.763858 7.671786 7.292621 11.441422 8.180808 34 H 2.465800 4.231687 3.224221 7.163281 3.837336 35 H 2.116723 4.263430 4.337449 9.825911 5.712999 36 H 3.500249 1.078036 2.212989 6.614809 2.941982 37 H 4.842974 2.748949 2.732969 4.583450 2.162538 38 H 6.878129 5.073296 4.651990 2.675887 3.408913 39 H 6.196596 5.886016 4.639648 2.677100 3.408418 40 H 3.796516 4.041429 2.695791 4.593253 2.151859 41 H 4.913649 7.170965 6.318407 9.833589 6.955301 42 H 7.673290 10.098921 9.676442 14.001456 10.670914 43 H 6.555003 8.828458 8.722296 13.712223 9.936579 44 H 3.387885 5.142202 5.042015 9.979489 6.185628 45 H 2.569061 3.944503 3.589197 8.236367 4.557055 46 H 2.786966 4.835359 4.224476 8.610172 5.119496 47 H 2.699508 4.506769 4.410881 9.447143 5.594770 48 H 3.448713 5.731194 5.427164 10.273160 6.551462 21 22 23 24 25 21 C 0.000000 22 C 1.386025 0.000000 23 C 2.414853 1.403503 0.000000 24 C 2.788445 2.425403 1.402143 0.000000 25 C 2.414225 2.789548 2.415526 1.387448 0.000000 26 C 8.092054 9.140682 9.108594 8.002990 6.786823 27 C 8.749771 9.664447 9.433108 8.215884 7.125510 28 C 10.129737 11.044333 10.787458 9.546901 8.480215 29 C 10.904133 11.917802 11.784718 10.595703 9.447924 30 C 10.394139 11.508197 11.537292 10.441056 9.203929 31 C 9.043407 10.181278 10.272073 9.228451 7.960213 32 H 8.022669 8.513923 8.331377 7.621374 7.074713 33 H 9.194277 10.176879 10.260810 9.362598 8.288780 34 H 5.160027 6.056322 5.911536 4.798400 3.610181 35 H 6.815389 8.088411 8.424494 7.565980 6.188319 36 H 2.938041 4.258610 5.282903 5.290699 4.293335 37 H 1.082985 2.130740 3.389580 3.871186 3.401536 38 H 2.145930 1.082759 2.157399 3.406366 3.872277 39 H 3.871281 3.406622 2.156150 1.082839 2.146850 40 H 3.395177 3.871236 3.394829 2.140514 1.081692 41 H 8.299188 9.099541 8.738780 7.472554 6.483562 42 H 11.977958 12.980191 12.817381 11.607203 10.481358 43 H 11.127928 12.294103 12.404625 11.352161 10.081996 44 H 7.143351 8.316533 8.653020 7.882877 6.635758 45 H 5.488848 6.602713 6.923386 6.210657 5.012856 46 H 6.479654 7.466322 7.345204 6.182363 4.952542 47 H 6.798500 7.952464 8.104987 7.132501 5.821169 48 H 7.859558 8.963316 8.966514 7.850391 6.567200 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409711 1.384571 0.000000 29 C 2.835527 2.432551 1.384568 0.000000 30 C 2.449914 2.788099 2.378334 1.392285 0.000000 31 C 1.395994 2.377041 2.714213 2.394779 1.384420 32 H 5.746674 5.781562 6.612737 7.353448 7.326457 33 H 3.145420 3.652878 4.068070 4.084722 3.624222 34 H 3.210540 3.610854 4.993107 5.889111 5.655331 35 H 2.789093 4.071031 5.030775 5.099190 4.144976 36 H 7.333565 8.346335 9.631491 10.070748 9.257559 37 H 8.387627 9.186482 10.554910 11.217898 10.584119 38 H 10.113484 10.682552 12.065475 12.910823 12.455728 39 H 8.229727 8.259665 9.536060 10.674600 10.660542 40 H 5.975943 6.199663 7.529590 8.543461 8.389974 41 H 2.149644 1.080322 2.143692 3.403562 3.868261 42 H 3.917486 3.407066 2.147928 1.082164 2.164779 43 H 3.414956 3.870128 3.374898 2.163294 1.082561 44 H 2.771723 4.023888 4.969601 5.042275 4.108728 45 H 3.477687 4.502358 5.730363 6.168771 5.468303 46 H 3.353457 3.692715 4.754033 5.447270 5.222759 47 H 4.023057 4.757854 5.658108 5.967799 5.399501 48 H 2.683782 3.229985 3.952659 4.244306 3.837019 31 32 33 34 35 31 C 0.000000 32 H 6.569823 0.000000 33 H 3.118502 4.165110 0.000000 34 H 4.459229 5.136098 4.980594 0.000000 35 H 2.872137 7.161984 4.797666 3.500103 0.000000 36 H 7.899596 8.741880 8.588769 5.271325 5.202277 37 H 9.209220 8.414887 9.353891 5.681741 6.827594 38 H 11.112274 9.234669 11.010473 7.073606 8.953564 39 H 9.524773 7.736404 9.648921 5.083768 8.103737 40 H 7.205965 6.750968 7.706455 2.838111 5.652539 41 H 3.365521 5.462460 4.201724 3.163730 4.547620 42 H 3.387708 8.138902 4.852980 6.939079 6.105845 43 H 2.135832 8.096782 4.139378 6.578887 4.616135 44 H 2.859567 5.151572 2.734661 3.669970 2.548277 45 H 4.139472 4.588413 3.816644 2.582704 3.012293 46 H 4.255694 7.615112 6.285173 2.713949 3.065521 47 H 4.425045 8.717337 6.840324 3.929100 2.500758 48 H 3.054982 8.032459 5.741172 3.783330 2.478455 36 37 38 39 40 36 H 0.000000 37 H 2.322636 0.000000 38 H 4.717131 2.453075 0.000000 39 H 6.302021 4.953986 4.301045 0.000000 40 H 4.766376 4.298523 4.953968 2.467907 0.000000 41 H 8.245162 8.845106 10.138475 7.416865 5.515875 42 H 11.131733 12.298483 13.978955 11.644347 9.555957 43 H 9.770732 11.236422 13.211527 11.622646 9.307850 44 H 6.022958 7.137520 9.115281 8.407254 6.203134 45 H 4.842124 5.572063 7.411526 6.787376 4.707487 46 H 5.845565 6.917531 8.490380 6.402585 4.073906 47 H 5.397304 6.990562 8.881637 7.544376 5.164058 48 H 6.725267 8.140496 9.950508 8.112707 5.733222 41 42 43 44 45 41 H 0.000000 42 H 4.286480 0.000000 43 H 4.950408 2.522149 0.000000 44 H 4.500439 6.042906 4.588569 0.000000 45 H 4.571890 7.227129 6.122570 1.766829 0.000000 46 H 3.555464 6.395126 6.046994 4.796479 4.450916 47 H 4.944333 6.877553 5.966695 4.899787 4.833989 48 H 3.610486 5.137163 4.519836 4.420831 4.751011 46 47 48 46 H 0.000000 47 H 1.771021 0.000000 48 H 1.771644 1.767595 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): 0.2262587 0.0706408 0.0648607 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 3101.0672244103 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.003938 0.000499 -0.000243 Rot= 1.000000 -0.000008 -0.000051 0.000091 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3174 1684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1382 18. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613867 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000050590 -0.000037124 -0.000002724 2 9 0.000011719 -0.000008503 -0.000000971 3 9 0.000023310 -0.000006555 -0.000004684 4 8 0.000034416 -0.000021225 0.000027100 5 7 0.000081501 0.000073626 -0.000005680 6 7 -0.000003079 -0.000046368 0.000059350 7 7 0.000011376 0.000064105 -0.000053672 8 7 0.000003292 -0.000002675 -0.000013787 9 7 0.000010885 -0.000009510 0.000100202 10 6 -0.000101536 -0.000052292 -0.000013638 11 6 0.000036165 0.000002462 -0.000014877 12 6 -0.000032728 -0.000034954 0.000011191 13 6 0.000024701 0.000021885 -0.000036564 14 6 -0.000100611 0.000006950 -0.000016744 15 6 0.000030124 -0.000004109 -0.000002305 16 6 0.000058988 0.000029675 0.000007463 17 6 0.000014447 0.000052949 -0.000022044 18 6 -0.000000194 -0.000031517 -0.000011509 19 6 0.000011593 0.000003284 -0.000184122 20 6 -0.000017888 0.000001557 -0.000006356 21 6 -0.000024955 0.000010340 0.000011585 22 6 0.000004805 -0.000005046 0.000037537 23 6 -0.000044788 0.000017837 0.000070396 24 6 0.000063026 -0.000030937 -0.000008974 25 6 0.000017040 0.000003951 -0.000001446 26 6 -0.000035717 0.000021817 0.000001879 27 6 -0.000019804 0.000028949 0.000001448 28 6 0.000021026 -0.000003759 0.000013306 29 6 -0.000045740 0.000004248 0.000016607 30 6 0.000011442 -0.000001138 -0.000023993 31 6 0.000014182 -0.000002233 0.000036706 32 1 -0.000012595 -0.000002782 -0.000006054 33 1 -0.000007102 -0.000003023 0.000021005 34 1 0.000015132 -0.000017924 0.000029442 35 1 -0.000001259 -0.000019904 0.000014354 36 1 0.000002036 0.000011586 -0.000003328 37 1 0.000007074 -0.000014735 -0.000002687 38 1 -0.000007476 0.000003159 -0.000010828 39 1 -0.000008525 0.000005293 -0.000003549 40 1 0.000002130 -0.000003310 0.000008230 41 1 0.000008422 -0.000009637 -0.000009888 42 1 -0.000002490 0.000005962 -0.000006344 43 1 0.000009386 -0.000000032 -0.000004005 44 1 0.000011010 -0.000006446 0.000009993 45 1 -0.000006870 0.000002867 -0.000015382 46 1 -0.000008426 -0.000010788 -0.000007104 47 1 -0.000000820 0.000009509 0.000001698 48 1 -0.000006036 0.000004516 0.000013763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184122 RMS 0.000031757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155150 RMS 0.000020123 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= -3.10D-07 DEPred=-6.40D-07 R= 4.85D-01 Trust test= 4.85D-01 RLast= 1.00D-02 DXMaxT set to 3.77D-01 ITU= 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00232 0.00279 0.00678 0.00848 Eigenvalues --- 0.00957 0.01024 0.01261 0.01541 0.01563 Eigenvalues --- 0.01694 0.01760 0.01861 0.01915 0.02049 Eigenvalues --- 0.02057 0.02116 0.02122 0.02142 0.02155 Eigenvalues --- 0.02157 0.02159 0.02176 0.02188 0.02195 Eigenvalues --- 0.02202 0.02228 0.02235 0.02254 0.02268 Eigenvalues --- 0.02284 0.02325 0.02405 0.02478 0.02513 Eigenvalues --- 0.02757 0.03411 0.04278 0.04472 0.05013 Eigenvalues --- 0.05385 0.05477 0.05543 0.05628 0.05934 Eigenvalues --- 0.06896 0.07566 0.07939 0.09708 0.12848 Eigenvalues --- 0.15590 0.15860 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16018 0.16041 0.16126 0.16311 0.17592 Eigenvalues --- 0.18367 0.19252 0.20811 0.22032 0.22180 Eigenvalues --- 0.22421 0.22938 0.23111 0.23615 0.23751 Eigenvalues --- 0.24146 0.24177 0.24641 0.24951 0.24993 Eigenvalues --- 0.24999 0.25009 0.25279 0.25376 0.25525 Eigenvalues --- 0.26181 0.26942 0.28312 0.28715 0.29323 Eigenvalues --- 0.29735 0.32225 0.33670 0.34571 0.34719 Eigenvalues --- 0.34762 0.34774 0.35007 0.35050 0.35470 Eigenvalues --- 0.35609 0.35644 0.35667 0.35686 0.35735 Eigenvalues --- 0.35807 0.35951 0.36125 0.36235 0.36721 Eigenvalues --- 0.36830 0.37634 0.41120 0.41524 0.42155 Eigenvalues --- 0.42410 0.42810 0.43815 0.45172 0.45657 Eigenvalues --- 0.46120 0.46400 0.46491 0.46815 0.47022 Eigenvalues --- 0.47857 0.48054 0.48266 0.49366 0.50728 Eigenvalues --- 0.51272 0.51493 0.53324 0.53737 0.58939 Eigenvalues --- 0.64022 0.64843 1.31093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.66471090D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90252 0.28991 -0.03065 -0.07906 -0.04834 RFO-DIIS coefs: -0.00891 -0.00194 -0.00580 -0.01772 Iteration 1 RMS(Cart)= 0.00079796 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30906 0.00001 -0.00012 0.00007 -0.00005 3.30900 R2 3.26146 -0.00001 -0.00000 -0.00003 -0.00003 3.26143 R3 2.58621 -0.00001 0.00002 -0.00001 0.00000 2.58622 R4 2.56571 0.00002 0.00005 -0.00004 0.00001 2.56572 R5 2.67342 0.00007 -0.00000 0.00006 0.00005 2.67347 R6 1.84151 0.00003 0.00001 -0.00000 0.00000 1.84151 R7 2.57005 -0.00004 0.00001 -0.00006 -0.00004 2.57001 R8 2.55209 0.00001 -0.00004 0.00006 0.00002 2.55211 R9 2.74819 0.00003 -0.00002 0.00006 0.00004 2.74823 R10 2.49740 -0.00003 0.00003 -0.00003 -0.00001 2.49739 R11 2.57364 0.00005 -0.00003 0.00006 0.00003 2.57367 R12 2.49847 -0.00004 0.00005 -0.00007 -0.00002 2.49845 R13 2.46081 -0.00000 0.00003 -0.00000 0.00003 2.46084 R14 2.61556 -0.00000 -0.00000 0.00000 -0.00000 2.61556 R15 2.18492 0.00007 -0.00001 0.00004 0.00002 2.18494 R16 2.03973 -0.00001 0.00002 -0.00003 -0.00002 2.03971 R17 2.03849 -0.00001 0.00002 -0.00004 -0.00002 2.03847 R18 2.95272 -0.00002 -0.00003 0.00003 0.00000 2.95272 R19 2.05895 -0.00002 0.00001 -0.00004 -0.00003 2.05892 R20 2.05715 -0.00002 0.00003 -0.00004 -0.00002 2.05713 R21 2.97796 0.00004 -0.00007 0.00015 0.00007 2.97803 R22 2.89685 -0.00001 0.00000 0.00004 0.00004 2.89689 R23 2.91458 -0.00001 0.00000 -0.00002 -0.00001 2.91456 R24 2.85466 -0.00003 0.00001 -0.00005 -0.00005 2.85461 R25 2.06207 -0.00001 0.00002 -0.00005 -0.00003 2.06204 R26 2.06121 -0.00000 0.00000 -0.00001 -0.00000 2.06120 R27 2.06343 -0.00000 0.00001 -0.00002 -0.00002 2.06342 R28 2.06190 -0.00001 0.00000 -0.00001 -0.00001 2.06189 R29 2.59057 0.00001 0.00001 0.00001 0.00002 2.59059 R30 2.03719 -0.00001 -0.00000 -0.00001 -0.00001 2.03719 R31 2.78455 0.00002 -0.00001 0.00004 0.00003 2.78458 R32 2.70119 -0.00003 0.00002 -0.00008 -0.00005 2.70114 R33 2.65378 0.00002 -0.00001 0.00006 0.00005 2.65384 R34 2.65204 0.00003 -0.00002 0.00008 0.00006 2.65210 R35 2.61921 0.00002 -0.00001 -0.00001 -0.00002 2.61919 R36 2.04654 -0.00001 0.00000 -0.00002 -0.00002 2.04652 R37 2.65224 0.00002 -0.00001 0.00006 0.00005 2.65228 R38 2.04612 -0.00001 0.00000 -0.00001 -0.00000 2.04611 R39 2.64967 0.00001 -0.00002 0.00003 0.00001 2.64968 R40 2.62190 0.00001 0.00000 -0.00001 -0.00000 2.62189 R41 2.04627 -0.00001 0.00000 -0.00000 0.00000 2.04627 R42 2.04410 -0.00001 -0.00000 -0.00002 -0.00002 2.04408 R43 2.64306 0.00000 -0.00000 -0.00000 -0.00001 2.64305 R44 2.63805 -0.00003 0.00002 -0.00003 -0.00001 2.63804 R45 2.61646 -0.00001 -0.00000 0.00001 0.00001 2.61647 R46 2.04151 0.00001 -0.00001 0.00001 0.00000 2.04152 R47 2.61645 0.00002 -0.00003 0.00005 0.00002 2.61647 R48 2.63104 -0.00002 0.00003 -0.00006 -0.00002 2.63101 R49 2.04499 0.00001 -0.00001 0.00002 0.00001 2.04500 R50 2.61618 0.00002 -0.00002 0.00002 0.00000 2.61618 R51 2.04574 -0.00001 0.00000 -0.00001 -0.00001 2.04574 A1 1.55889 -0.00003 0.00004 -0.00006 -0.00002 1.55887 A2 1.87770 0.00004 -0.00002 0.00010 0.00008 1.87779 A3 1.90599 0.00005 -0.00005 0.00012 0.00007 1.90606 A4 2.11161 -0.00005 0.00018 -0.00019 -0.00000 2.11161 A5 2.26558 -0.00000 -0.00013 0.00007 -0.00007 2.26551 A6 1.79377 -0.00007 0.00011 -0.00021 -0.00010 1.79367 A7 1.79272 -0.00006 0.00008 -0.00015 -0.00007 1.79265 A8 1.96799 -0.00001 0.00001 -0.00005 -0.00004 1.96794 A9 2.00397 0.00008 -0.00013 0.00023 0.00010 2.00408 A10 2.12519 -0.00004 0.00006 -0.00013 -0.00007 2.12512 A11 2.15400 -0.00004 0.00007 -0.00010 -0.00003 2.15397 A12 1.92832 0.00000 -0.00002 0.00001 -0.00000 1.92832 A13 2.15019 -0.00001 0.00004 -0.00006 -0.00003 2.15017 A14 2.20464 0.00001 -0.00002 0.00005 0.00003 2.20467 A15 1.98722 -0.00001 -0.00002 0.00003 0.00002 1.98723 A16 1.89594 -0.00000 -0.00012 0.00010 -0.00002 1.89592 A17 1.85114 0.00001 0.00009 0.00002 0.00011 1.85124 A18 1.92631 0.00001 -0.00002 0.00002 0.00000 1.92631 A19 1.90756 0.00000 0.00004 -0.00008 -0.00004 1.90751 A20 1.89227 -0.00001 0.00003 -0.00010 -0.00006 1.89221 A21 1.91660 -0.00000 -0.00002 -0.00002 -0.00005 1.91656 A22 1.92527 -0.00000 0.00003 -0.00005 -0.00002 1.92524 A23 1.86439 0.00002 -0.00001 0.00016 0.00014 1.86453 A24 1.90139 -0.00000 0.00002 -0.00004 -0.00003 1.90136 A25 1.92459 -0.00002 0.00002 -0.00008 -0.00006 1.92453 A26 1.93154 0.00001 -0.00003 0.00004 0.00002 1.93156 A27 1.95874 0.00002 0.00002 -0.00002 -0.00001 1.95873 A28 1.93587 -0.00005 0.00007 -0.00025 -0.00019 1.93569 A29 1.87844 0.00002 -0.00010 0.00026 0.00017 1.87860 A30 1.91364 0.00002 -0.00005 0.00010 0.00004 1.91369 A31 1.89327 -0.00002 0.00000 -0.00001 -0.00001 1.89326 A32 1.88147 0.00000 0.00006 -0.00007 -0.00001 1.88146 A33 1.93377 0.00003 -0.00004 0.00013 0.00009 1.93386 A34 1.92048 -0.00002 0.00002 -0.00010 -0.00008 1.92040 A35 1.93295 -0.00001 0.00003 -0.00005 -0.00002 1.93293 A36 1.89310 -0.00000 -0.00002 0.00001 -0.00001 1.89309 A37 1.89511 -0.00000 -0.00002 0.00005 0.00003 1.89514 A38 1.88727 0.00001 0.00002 -0.00003 -0.00001 1.88726 A39 1.97905 0.00003 -0.00001 0.00006 0.00005 1.97910 A40 2.13382 -0.00002 0.00015 -0.00008 0.00007 2.13389 A41 2.17012 -0.00000 -0.00015 0.00002 -0.00013 2.16999 A42 1.93072 0.00003 -0.00003 0.00006 0.00003 1.93075 A43 2.10258 -0.00002 -0.00004 -0.00004 -0.00008 2.10250 A44 2.24965 -0.00001 0.00007 -0.00002 0.00005 2.24969 A45 1.98805 -0.00001 -0.00001 0.00000 -0.00001 1.98804 A46 2.08965 0.00001 -0.00002 0.00002 0.00001 2.08966 A47 2.20536 0.00000 0.00003 -0.00002 0.00001 2.20537 A48 2.11570 -0.00000 0.00002 -0.00001 0.00000 2.11570 A49 2.09752 0.00001 0.00001 0.00001 0.00001 2.09753 A50 2.06996 -0.00001 -0.00002 0.00001 -0.00001 2.06994 A51 2.11118 -0.00000 0.00001 -0.00001 0.00001 2.11118 A52 2.09848 0.00000 0.00002 0.00004 0.00006 2.09853 A53 2.07340 -0.00000 -0.00003 -0.00004 -0.00006 2.07334 A54 2.09301 -0.00001 0.00002 -0.00005 -0.00003 2.09299 A55 2.09858 -0.00001 0.00000 -0.00003 -0.00003 2.09854 A56 2.09156 0.00001 -0.00002 0.00008 0.00006 2.09162 A57 2.09632 0.00002 0.00003 -0.00003 -0.00000 2.09631 A58 2.09867 -0.00004 0.00001 -0.00007 -0.00005 2.09861 A59 2.08820 0.00002 -0.00004 0.00010 0.00005 2.08825 A60 2.09391 -0.00002 0.00003 -0.00008 -0.00005 2.09386 A61 2.09141 0.00002 -0.00002 0.00009 0.00006 2.09147 A62 2.09787 0.00000 -0.00000 -0.00001 -0.00001 2.09785 A63 2.11006 0.00001 0.00000 0.00002 0.00003 2.11009 A64 2.08410 -0.00000 0.00001 0.00001 0.00002 2.08412 A65 2.08900 -0.00001 -0.00001 -0.00003 -0.00004 2.08895 A66 2.09960 0.00001 0.00001 0.00002 0.00004 2.09964 A67 2.14939 -0.00001 -0.00002 -0.00000 -0.00002 2.14937 A68 2.03414 0.00000 0.00000 -0.00002 -0.00002 2.03412 A69 2.09348 0.00001 -0.00003 0.00005 0.00002 2.09350 A70 2.08931 0.00001 -0.00000 0.00001 0.00001 2.08932 A71 2.10039 -0.00002 0.00004 -0.00006 -0.00003 2.10036 A72 2.06661 -0.00000 -0.00002 0.00002 -0.00000 2.06661 A73 2.07135 0.00002 -0.00003 0.00006 0.00003 2.07138 A74 2.14522 -0.00002 0.00005 -0.00007 -0.00002 2.14520 A75 2.05684 0.00000 -0.00003 0.00004 0.00001 2.05685 A76 2.10489 0.00000 0.00002 -0.00002 0.00000 2.10489 A77 2.12145 -0.00001 0.00001 -0.00002 -0.00001 2.12144 A78 2.08019 0.00000 -0.00000 -0.00000 -0.00001 2.08018 A79 2.11840 -0.00001 0.00001 -0.00003 -0.00002 2.11838 A80 2.08460 0.00001 -0.00001 0.00003 0.00003 2.08463 A81 2.08323 -0.00001 -0.00002 -0.00000 -0.00002 2.08321 A82 2.04346 0.00001 0.00001 -0.00001 0.00000 2.04346 A83 2.15650 0.00000 0.00001 0.00001 0.00002 2.15652 A84 3.14211 -0.00016 -0.00067 -0.00151 -0.00218 3.13993 A85 3.14380 -0.00001 -0.00044 0.00087 0.00043 3.14423 D1 -0.00142 0.00002 0.00000 0.00056 0.00057 -0.00086 D2 3.11930 0.00002 -0.00002 0.00050 0.00048 3.11978 D3 0.00778 -0.00002 0.00002 -0.00067 -0.00065 0.00713 D4 -3.11247 -0.00001 -0.00005 -0.00033 -0.00038 -3.11286 D5 1.27998 -0.00000 0.00098 -0.00034 0.00064 1.28061 D6 -0.81585 0.00001 0.00095 -0.00024 0.00071 -0.81514 D7 -2.91614 -0.00002 0.00098 -0.00036 0.00062 -2.91551 D8 -0.00313 -0.00000 -0.00010 0.00006 -0.00004 -0.00317 D9 3.14117 -0.00000 0.00024 -0.00001 0.00023 3.14140 D10 0.00242 -0.00000 0.00010 -0.00008 0.00002 0.00244 D11 -3.13141 0.00001 -0.00010 0.00017 0.00007 -3.13134 D12 3.14100 0.00000 -0.00028 -0.00000 -0.00028 3.14072 D13 0.00716 0.00001 -0.00047 0.00024 -0.00022 0.00694 D14 -1.64487 0.00000 0.00022 0.00014 0.00036 -1.64451 D15 2.48427 0.00000 0.00035 0.00001 0.00036 2.48463 D16 0.45337 0.00000 0.00032 0.00007 0.00039 0.45376 D17 1.50005 -0.00000 0.00063 0.00006 0.00069 1.50074 D18 -0.65399 -0.00000 0.00076 -0.00007 0.00069 -0.65330 D19 -2.68489 -0.00000 0.00073 -0.00001 0.00072 -2.68418 D20 0.00294 0.00000 0.00007 -0.00003 0.00004 0.00298 D21 3.13756 0.00000 0.00002 0.00002 0.00004 3.13760 D22 -0.00156 -0.00000 -0.00001 -0.00002 -0.00003 -0.00159 D23 -3.13605 -0.00000 0.00004 -0.00007 -0.00003 -3.13608 D24 -0.00058 0.00000 -0.00005 0.00006 0.00001 -0.00058 D25 3.13295 -0.00001 0.00015 -0.00020 -0.00005 3.13290 D26 -0.00538 -0.00001 -0.00002 -0.00030 -0.00032 -0.00570 D27 -3.12560 -0.00001 -0.00000 -0.00023 -0.00023 -3.12583 D28 0.01171 -0.00001 0.00004 -0.00023 -0.00020 0.01151 D29 3.13732 0.00000 -0.00000 0.00010 0.00010 3.13742 D30 0.92996 0.00001 0.00073 -0.00030 0.00042 0.93038 D31 3.04025 0.00000 0.00076 -0.00041 0.00035 3.04059 D32 -1.11994 0.00000 0.00075 -0.00043 0.00031 -1.11963 D33 3.06740 0.00001 0.00054 -0.00013 0.00041 3.06781 D34 -1.10549 -0.00000 0.00057 -0.00024 0.00033 -1.10516 D35 1.01751 -0.00000 0.00056 -0.00026 0.00030 1.01781 D36 -1.13624 0.00000 0.00060 -0.00029 0.00031 -1.13593 D37 0.97405 -0.00000 0.00063 -0.00040 0.00023 0.97428 D38 3.09705 -0.00000 0.00062 -0.00042 0.00020 3.09725 D39 -1.07909 -0.00001 0.00007 -0.00005 0.00001 -1.07908 D40 1.06806 -0.00001 0.00006 -0.00013 -0.00007 1.06799 D41 3.12229 -0.00002 0.00012 -0.00020 -0.00008 3.12221 D42 3.09912 -0.00001 0.00007 0.00004 0.00010 3.09923 D43 -1.03691 -0.00000 0.00006 -0.00004 0.00002 -1.03689 D44 1.01732 -0.00001 0.00012 -0.00011 0.00001 1.01733 D45 0.98036 0.00001 0.00005 0.00013 0.00018 0.98054 D46 3.12750 0.00002 0.00005 0.00005 0.00010 3.12760 D47 -1.10145 0.00001 0.00010 -0.00001 0.00009 -1.10136 D48 -0.01588 0.00000 0.00004 0.00008 0.00013 -0.01576 D49 3.13706 0.00001 0.00003 0.00011 0.00014 3.13719 D50 2.06603 0.00000 0.00002 0.00010 0.00012 2.06615 D51 -1.06422 0.00000 -0.00000 0.00013 0.00013 -1.06409 D52 -2.11214 -0.00001 0.00004 0.00003 0.00006 -2.11208 D53 1.04080 -0.00000 0.00002 0.00005 0.00007 1.04087 D54 1.02953 -0.00002 -0.00003 0.00020 0.00016 1.02969 D55 3.12295 -0.00001 -0.00007 0.00022 0.00016 3.12310 D56 -1.07459 -0.00003 -0.00001 0.00008 0.00008 -1.07451 D57 -1.13008 0.00002 -0.00010 0.00047 0.00037 -1.12971 D58 0.96333 0.00002 -0.00013 0.00049 0.00037 0.96370 D59 3.04898 0.00001 -0.00007 0.00036 0.00029 3.04927 D60 3.10262 0.00001 -0.00014 0.00050 0.00036 3.10298 D61 -1.08714 0.00001 -0.00017 0.00053 0.00035 -1.08679 D62 0.99850 -0.00000 -0.00011 0.00039 0.00028 0.99878 D63 2.32287 0.00001 -0.00095 0.00066 -0.00029 2.32258 D64 -0.84191 0.00000 -0.00097 0.00058 -0.00039 -0.84230 D65 -1.78735 0.00001 -0.00091 0.00052 -0.00040 -1.78775 D66 1.33104 0.00001 -0.00094 0.00044 -0.00049 1.33055 D67 0.27049 0.00001 -0.00091 0.00052 -0.00039 0.27010 D68 -2.89430 0.00000 -0.00093 0.00045 -0.00048 -2.89478 D69 -0.01251 0.00002 -0.00003 0.00065 0.00062 -0.01189 D70 -3.13688 0.00001 0.00001 0.00029 0.00030 -3.13657 D71 3.10545 0.00001 0.00004 0.00029 0.00032 3.10577 D72 -0.01892 -0.00000 0.00008 -0.00008 0.00001 -0.01891 D73 2.86641 0.00001 0.00098 0.00056 0.00154 2.86796 D74 -0.27862 0.00001 0.00097 0.00060 0.00158 -0.27704 D75 -0.29332 0.00002 0.00093 0.00094 0.00188 -0.29144 D76 2.84484 0.00002 0.00092 0.00099 0.00191 2.84675 D77 3.12692 0.00000 0.00003 0.00005 0.00009 3.12700 D78 -0.03241 0.00001 0.00005 0.00017 0.00023 -0.03218 D79 -0.01129 0.00000 0.00004 0.00001 0.00005 -0.01124 D80 3.11257 0.00000 0.00006 0.00013 0.00019 3.11276 D81 -3.12883 -0.00000 -0.00003 -0.00006 -0.00009 -3.12892 D82 0.00565 -0.00000 -0.00002 -0.00006 -0.00009 0.00556 D83 0.00942 -0.00000 -0.00004 -0.00002 -0.00006 0.00936 D84 -3.13929 -0.00000 -0.00003 -0.00002 -0.00006 -3.13935 D85 0.00554 -0.00000 -0.00003 0.00002 -0.00001 0.00553 D86 3.13786 0.00000 0.00000 0.00004 0.00004 3.13790 D87 -3.11857 -0.00000 -0.00005 -0.00010 -0.00015 -3.11872 D88 0.01374 -0.00000 -0.00002 -0.00008 -0.00010 0.01365 D89 3.14135 -0.00000 0.00004 -0.00008 -0.00004 3.14132 D90 0.00227 -0.00000 0.00001 -0.00005 -0.00004 0.00223 D91 0.00900 -0.00000 0.00000 -0.00009 -0.00009 0.00892 D92 -3.13008 -0.00000 -0.00003 -0.00006 -0.00009 -3.13017 D93 3.13999 0.00000 -0.00003 0.00007 0.00004 3.14003 D94 0.00027 0.00000 -0.00003 0.00006 0.00003 0.00030 D95 -0.00412 0.00000 -0.00000 0.00004 0.00004 -0.00408 D96 3.13935 0.00000 0.00000 0.00003 0.00003 3.13938 D97 -0.00182 0.00000 0.00002 -0.00000 0.00001 -0.00181 D98 -3.13628 -0.00000 0.00001 -0.00000 0.00001 -3.13627 D99 3.13789 0.00000 0.00001 0.00000 0.00002 3.13791 D100 0.00343 -0.00000 0.00001 0.00001 0.00002 0.00345 D101 -3.13249 0.00000 -0.00002 -0.00001 -0.00003 -3.13252 D102 0.00784 0.00000 -0.00005 0.00010 0.00005 0.00789 D103 -0.00152 -0.00000 -0.00000 -0.00004 -0.00004 -0.00156 D104 3.13881 0.00000 -0.00003 0.00007 0.00004 3.13886 D105 -0.00835 -0.00000 -0.00003 0.00010 0.00007 -0.00828 D106 3.13270 0.00000 0.00002 0.00003 0.00005 3.13275 D107 -3.13899 0.00000 -0.00005 0.00013 0.00008 -3.13891 D108 0.00206 0.00001 0.00001 0.00005 0.00006 0.00212 D109 -3.14123 0.00000 -0.00000 0.00002 0.00001 -3.14122 D110 0.00041 -0.00000 0.00002 -0.00004 -0.00002 0.00039 D111 0.00163 -0.00000 0.00002 -0.00009 -0.00007 0.00156 D112 -3.13991 -0.00001 0.00005 -0.00015 -0.00011 -3.14002 D113 -3.14124 0.00000 -0.00001 0.00004 0.00003 -3.14121 D114 -0.00031 -0.00000 0.00003 -0.00006 -0.00003 -0.00033 D115 0.00029 0.00001 -0.00003 0.00010 0.00007 0.00037 D116 3.14123 0.00000 0.00001 0.00000 0.00001 3.14124 D117 0.00017 -0.00000 0.00003 -0.00009 -0.00006 0.00012 D118 -3.14067 -0.00000 0.00005 -0.00012 -0.00007 -3.14075 D119 -3.14076 0.00000 -0.00001 0.00001 0.00001 -3.14075 D120 0.00158 -0.00000 0.00001 -0.00002 -0.00001 0.00157 D121 3.13966 0.00000 0.00003 -0.00006 -0.00003 3.13963 D122 -0.00141 -0.00000 -0.00002 0.00001 -0.00001 -0.00142 D123 -0.00267 0.00000 0.00002 -0.00003 -0.00001 -0.00268 D124 3.13946 -0.00000 -0.00004 0.00004 0.00001 3.13946 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004169 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-3.505012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938821 8.046966 6.739811 2 9 0 -2.010645 10.800152 2.733755 3 9 0 2.405913 9.316935 -0.074856 4 8 0 1.115512 8.456905 4.466814 5 7 0 1.105118 11.280635 5.074769 6 7 0 2.086747 11.097623 5.998070 7 7 0 2.652943 12.752324 4.564854 8 7 0 -0.477154 7.368206 6.511342 9 7 0 3.722554 4.057655 11.974876 10 6 0 2.988230 11.998530 5.648470 11 6 0 1.466005 12.273466 4.233368 12 6 0 -0.103274 10.471741 5.096322 13 6 0 -0.040140 9.216357 4.168170 14 6 0 -1.337103 8.349450 4.391400 15 6 0 -1.381644 7.117009 3.465194 16 6 0 -1.448404 7.906856 5.831407 17 6 0 -2.154762 7.325944 8.097758 18 6 0 -0.847680 7.036225 7.802937 19 6 0 2.956074 4.564416 11.273056 20 6 0 0.133791 6.410895 8.706808 21 6 0 -0.084601 6.356482 10.093005 22 6 0 0.834110 5.751765 10.936405 23 6 0 2.005696 5.188758 10.406969 24 6 0 2.239407 5.245019 9.025579 25 6 0 1.312206 5.850761 8.189888 26 6 0 0.077816 9.645845 2.701329 27 6 0 1.199694 9.284566 1.948290 28 6 0 1.303755 9.685529 0.627136 29 6 0 0.334791 10.444231 -0.007320 30 6 0 -0.787923 10.812928 0.728884 31 6 0 -0.890539 10.411869 2.049961 32 1 0 3.911510 12.119875 6.194243 33 1 0 0.845795 12.611252 3.417983 34 1 0 0.960722 8.007272 5.317397 35 1 0 -2.198970 8.980594 4.168853 36 1 0 -2.699524 7.143128 9.009880 37 1 0 -0.971999 6.803950 10.523269 38 1 0 0.655533 5.719477 12.003845 39 1 0 3.143287 4.813429 8.614153 40 1 0 1.494751 5.887232 7.124344 41 1 0 1.981920 8.693938 2.402582 42 1 0 0.454679 10.737348 -1.042114 43 1 0 -1.580551 11.405022 0.289458 44 1 0 -0.949101 11.102344 4.824285 45 1 0 -0.232091 10.149965 6.128256 46 1 0 -0.513332 6.477598 3.629222 47 1 0 -2.283151 6.533337 3.662398 48 1 0 -1.396506 7.421208 2.417455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948740 0.000000 3 F 8.753211 5.440056 0.000000 4 O 4.666067 4.274009 4.799121 0.000000 5 N 5.438974 3.926728 5.662758 2.888455 0.000000 6 N 5.925624 5.247176 6.336651 3.203347 1.359990 7 N 7.624871 5.377076 5.778393 4.563324 2.195823 8 N 2.563731 5.329165 7.449001 2.811039 4.458075 9 N 9.364530 12.795669 13.213236 9.084110 10.326369 10 C 7.206651 5.909351 6.347165 4.176900 2.095380 11 C 6.599095 4.062830 5.308983 3.839724 1.350520 12 C 4.076876 3.054118 5.862651 2.437475 1.454300 13 C 4.047613 2.906689 4.898628 1.414739 2.528790 14 C 2.858677 3.034367 5.907084 2.456126 3.875989 15 C 3.743360 3.807386 5.631804 3.005720 5.109844 16 C 1.751049 4.275830 7.192220 2.956067 4.298298 17 C 1.725874 6.392450 9.568460 5.015727 5.950199 18 C 2.554351 6.419987 8.823102 4.123369 5.410300 19 C 8.211471 11.682138 12.315203 8.053823 9.324827 20 C 3.998343 7.716316 9.524980 4.809104 6.152200 21 C 4.716802 8.809904 10.878986 6.124220 7.130597 22 C 6.092155 10.043022 11.680277 7.018017 8.062297 23 C 6.787168 10.319736 11.272563 6.838030 8.145819 24 C 6.315828 9.407948 9.971266 5.688733 7.302340 25 C 4.999727 8.081286 9.028651 4.548840 6.263416 26 C 5.288275 2.386450 3.638052 2.367980 3.059592 27 C 6.451173 3.635964 2.355660 2.652371 3.710540 28 C 7.618999 4.082337 1.357721 4.035850 4.729192 29 C 7.873195 3.625085 2.359004 4.957506 5.207744 30 C 6.957597 2.348344 3.617261 4.811032 4.763304 31 C 5.637635 1.368567 4.071894 3.699636 3.726508 32 H 7.988321 6.984881 7.030284 4.921277 3.135822 33 H 6.796365 3.450725 5.048407 4.293180 2.140731 34 H 4.151057 4.827464 5.734125 0.974485 3.285518 35 H 2.833526 2.325029 6.271135 3.368802 4.126485 36 H 2.455076 7.296446 10.645345 6.076180 6.861441 37 H 4.441625 8.816175 11.403756 6.615936 7.351278 38 H 6.785767 10.902125 12.724015 8.031932 8.896107 39 H 7.138694 9.847992 9.814488 5.881089 7.648930 40 H 4.946603 7.463367 8.026304 3.716114 5.782852 41 H 6.591193 4.526189 2.589516 2.251200 3.821043 42 H 8.905748 4.509873 2.600091 5.998784 6.175313 43 H 7.397871 2.554494 4.514945 5.780178 5.488852 44 H 4.118684 2.364003 6.200434 3.374723 2.077100 45 H 3.481809 3.886982 6.792025 2.728163 2.043620 46 H 4.245195 4.661360 5.504909 2.696729 5.270498 47 H 3.491626 4.375196 6.610809 3.987243 6.001000 48 H 4.631746 3.448836 4.925829 3.403348 5.311744 6 7 8 9 10 6 N 0.000000 7 N 2.261133 0.000000 8 N 4.554732 6.524955 0.000000 9 N 9.378658 11.473873 7.645097 0.000000 10 C 1.321562 1.361927 5.847507 10.179398 0.000000 11 C 2.209547 1.322123 5.746877 11.511841 2.096490 12 C 2.449708 3.616663 3.431325 10.153421 3.491898 13 C 3.378067 4.462410 3.016139 10.085372 4.370674 14 C 4.675104 5.944397 2.489278 10.076147 5.796941 15 C 5.855808 7.017401 3.187509 10.383986 6.905921 16 C 4.765088 6.473311 1.302221 8.904907 6.038128 17 C 6.051830 8.064802 2.309301 7.762512 7.367662 18 C 5.325726 7.444013 1.384095 6.867604 6.631773 19 C 8.441801 10.589320 6.505553 1.156222 9.322181 20 C 5.754713 7.982207 2.471795 5.394185 6.980181 21 C 6.630359 8.886022 3.742459 4.829127 7.812099 22 C 7.384744 9.639120 4.890141 3.505930 8.463130 23 C 7.372900 9.578975 5.107882 2.585600 8.365506 24 C 6.591061 8.742351 4.267203 3.508263 7.587853 25 C 5.738775 7.910121 2.884782 4.832302 6.860242 26 C 4.124556 4.444571 4.473458 11.424126 4.763536 27 C 4.524904 4.580795 5.225485 11.585242 4.925017 28 C 5.608388 5.170218 6.570045 12.895532 5.779379 29 C 6.289751 5.621911 7.253560 13.994224 6.437743 30 C 6.009084 5.505949 6.737915 13.872651 6.314056 31 C 4.992199 4.935451 5.416520 12.655457 5.523731 32 H 2.100772 2.153808 6.476054 9.922238 1.079369 33 H 3.238500 2.144994 6.229654 12.436245 3.152861 34 H 3.358797 5.093668 1.975195 8.218833 4.488936 35 H 5.118127 6.158232 3.324409 10.965116 6.180959 36 H 6.900538 8.937015 3.351460 7.717152 8.199059 37 H 6.947588 9.166573 4.081522 5.629221 8.150506 38 H 8.187928 10.430205 5.845416 3.488426 9.233568 39 H 6.888488 8.925431 4.904722 3.493022 7.774638 40 H 5.363499 7.417673 2.541155 5.642528 6.461938 41 H 4.326226 4.647170 4.968553 10.777464 4.740125 42 H 7.235857 6.350636 8.323107 14.991308 7.264529 43 H 6.792041 6.165769 7.498346 14.787012 7.067180 44 H 3.254867 3.970448 4.124642 11.071718 4.121287 45 H 2.508389 4.188069 2.818686 9.324077 3.744043 46 H 5.806589 7.090337 3.016804 9.666891 6.842440 47 H 6.736770 7.990947 3.474926 10.549634 7.848584 48 H 6.202410 7.030658 4.196180 11.351765 7.114580 11 12 13 14 15 11 C 0.000000 12 C 2.540381 0.000000 13 C 3.408611 1.562510 0.000000 14 C 4.824965 2.554089 1.575905 0.000000 15 C 5.940391 3.943226 2.588643 1.542320 0.000000 16 C 5.487694 2.988036 2.542511 1.510595 2.495452 17 C 7.247167 4.807625 4.846334 3.931058 4.701278 18 C 6.747122 4.436516 4.314699 3.688181 4.371231 19 C 10.545471 9.077893 9.005402 8.950701 9.289469 20 C 7.493743 5.438959 5.338549 4.954217 5.501786 21 C 8.470562 6.473218 6.579098 6.168386 6.796220 22 C 9.373503 7.567260 7.653542 7.368801 7.911539 23 C 9.412635 7.782072 7.702572 7.573068 7.961185 24 C 8.541808 6.945922 6.675498 6.626049 6.894507 25 C 7.545120 5.738221 5.415744 5.262204 5.584169 26 C 3.343441 2.539859 1.532969 2.557142 3.018033 27 C 3.771740 3.607938 2.543562 3.643977 3.696296 28 C 4.441695 4.750945 3.816425 4.788415 4.675814 29 C 4.754911 5.122481 4.368405 5.150930 5.106360 30 C 4.415288 4.433922 3.864829 4.447960 4.636779 31 C 3.712965 3.147012 2.576672 3.152036 3.619416 32 H 3.138329 4.476636 5.305744 6.709269 7.777779 33 H 1.078710 2.880115 3.587892 4.886261 5.928779 34 H 4.430670 2.693431 1.945337 2.500911 3.116071 35 H 4.927394 2.734166 2.171667 1.091185 2.153162 36 H 8.153960 5.756398 5.900234 4.964047 5.699214 37 H 8.684602 6.607505 6.861148 6.334168 7.076881 38 H 10.197644 8.418651 8.608713 8.296787 8.888855 39 H 8.812304 7.411598 7.020452 7.099928 7.231407 40 H 7.010174 5.261585 4.709345 4.642295 4.814081 41 H 4.053513 3.842506 2.734767 3.884583 3.863859 42 H 5.586873 6.169461 5.450258 6.199646 6.065868 43 H 5.058669 5.114616 4.712487 5.120714 5.339655 44 H 2.748353 1.089535 2.194001 2.813603 4.232861 45 H 3.314119 1.088587 2.179542 2.734881 4.196688 46 H 6.154254 4.274775 2.831109 2.182508 1.090741 47 H 6.879771 4.724301 3.533483 2.173641 1.091914 48 H 5.919115 4.260813 2.850842 2.182114 1.091107 16 17 18 19 20 16 C 0.000000 17 C 2.443920 0.000000 18 C 2.237364 1.370883 0.000000 19 C 7.757762 6.620362 5.711401 0.000000 20 C 3.606823 2.538844 1.473534 4.237971 0.000000 21 C 4.735487 3.034211 2.507738 3.721521 1.404350 22 C 5.992936 4.412404 3.781121 2.454763 2.428168 23 C 6.344654 5.216266 4.282040 1.429380 2.808593 24 C 5.557703 4.949729 3.772714 2.455196 2.427859 25 C 4.172640 3.768888 2.494025 3.723293 1.403431 26 C 3.892405 6.283931 5.804573 10.372068 6.821569 27 C 4.897867 7.273550 6.597247 10.597922 7.421031 28 C 6.149999 8.563829 7.946043 11.928603 8.796200 29 C 6.611262 9.034040 8.603072 12.988080 9.604386 30 C 5.909080 8.266052 8.019307 12.815653 9.158314 31 C 4.570081 6.906305 6.670348 11.578196 7.833943 32 H 6.827141 7.962713 7.147117 9.153806 7.292229 33 H 5.763619 7.670601 7.292230 11.441461 8.180651 34 H 2.465396 4.230940 3.223532 7.162720 3.836709 35 H 2.116684 4.263346 4.337410 9.825824 5.712982 36 H 3.500182 1.078033 2.213022 6.614946 2.942055 37 H 4.843235 2.748547 2.733059 4.583388 2.162590 38 H 6.878239 5.073067 4.652000 2.675950 3.408919 39 H 6.196498 5.886316 4.639688 2.677092 3.408453 40 H 3.796410 4.041828 2.695859 4.593160 2.151890 41 H 4.913600 7.170675 6.318108 9.832967 6.954936 42 H 7.673245 10.098718 9.676227 14.000910 10.670644 43 H 6.554985 8.828258 8.722148 13.711830 9.936400 44 H 3.387438 5.141054 5.041426 9.979054 6.185170 45 H 2.568866 3.943437 3.588716 8.236001 4.556692 46 H 2.786891 4.835473 4.224186 8.609602 5.119091 47 H 2.699622 4.507453 4.411070 9.447129 5.594879 48 H 3.448713 5.731481 5.427047 10.272677 6.551222 21 22 23 24 25 21 C 0.000000 22 C 1.386014 0.000000 23 C 2.414848 1.403529 0.000000 24 C 2.788505 2.425470 1.402150 0.000000 25 C 2.414266 2.789576 2.415497 1.387445 0.000000 26 C 8.092167 9.140695 9.108196 8.002242 6.786063 27 C 8.749827 9.664395 9.432631 8.215044 7.124690 28 C 10.129796 11.044278 10.786974 9.546068 8.479429 29 C 10.904226 11.917788 11.784283 10.594934 9.447196 30 C 10.394293 11.508251 11.536937 10.440377 9.203272 31 C 9.043576 10.181349 10.271740 9.227792 7.959553 32 H 8.024086 8.515358 8.331841 7.620764 7.073950 33 H 9.194765 10.177395 10.260835 9.362087 8.288115 34 H 5.159868 6.056120 5.910984 4.797467 3.609055 35 H 6.815578 8.088552 8.424449 7.565811 6.188129 36 H 2.937651 4.258398 5.283040 5.291134 4.293784 37 H 1.082973 2.130682 3.389548 3.871236 3.401593 38 H 2.145899 1.082757 2.157456 3.406441 3.872303 39 H 3.871340 3.406703 2.156195 1.082839 2.146839 40 H 3.395217 3.871254 3.394784 2.140478 1.081682 41 H 8.299206 9.099450 8.738253 7.471642 6.482675 42 H 11.978050 12.980174 12.816942 11.606436 10.480645 43 H 11.128125 12.294201 12.404319 11.351543 10.081401 44 H 7.143526 8.316642 8.652611 7.881985 6.634750 45 H 5.489217 6.602972 6.923052 6.209772 5.011819 46 H 6.479118 7.465745 7.344690 6.182029 4.952291 47 H 6.798353 7.952317 8.105019 7.132811 5.821569 48 H 7.859314 8.962990 8.966111 7.850030 6.566918 26 27 28 29 30 26 C 0.000000 27 C 1.398642 0.000000 28 C 2.409726 1.384575 0.000000 29 C 2.835531 2.432548 1.384577 0.000000 30 C 2.449924 2.788093 2.378339 1.392272 0.000000 31 C 1.395989 2.377020 2.714208 2.394762 1.384421 32 H 5.746170 5.781093 6.612042 7.352555 7.325498 33 H 3.145953 3.654050 4.069202 4.085315 3.624121 34 H 3.210647 3.611021 4.993272 5.889242 5.655432 35 H 2.789255 4.071144 5.030882 5.099274 4.145104 36 H 7.333146 8.346000 9.631222 10.070464 9.257243 37 H 8.388160 9.186945 10.555378 11.218406 10.584695 38 H 10.113700 10.682704 12.065624 12.911013 12.455985 39 H 8.228660 8.258471 9.534866 10.673489 10.659543 40 H 5.974775 6.198424 7.528429 8.542387 8.388980 41 H 2.149648 1.080324 2.143681 3.403554 3.868257 42 H 3.917495 3.407072 2.147940 1.082169 2.164764 43 H 3.414968 3.870119 3.374893 2.163269 1.082557 44 H 2.771802 4.024050 4.969787 5.042410 4.108777 45 H 3.477643 4.502337 5.730344 6.168730 5.468243 46 H 3.353838 3.693109 4.754487 5.447745 5.223260 47 H 4.023124 4.757902 5.658181 5.967875 5.399640 48 H 2.683882 3.229934 3.952695 4.244478 3.837370 31 32 33 34 35 31 C 0.000000 32 H 6.569020 0.000000 33 H 3.118272 4.165055 0.000000 34 H 4.459304 5.137073 4.981729 0.000000 35 H 2.872324 7.162071 4.797508 3.500024 0.000000 36 H 7.899214 8.740801 8.587141 5.270539 5.202152 37 H 9.209813 8.417136 9.354904 5.681945 6.828019 38 H 11.112547 9.236772 11.011349 7.073594 8.953780 39 H 9.523807 7.735004 9.648041 5.082600 8.103436 40 H 7.204950 6.749196 7.705239 2.836338 5.652203 41 H 3.365509 5.462331 4.203234 3.163938 4.547717 42 H 3.387694 8.137931 4.853550 6.939220 6.105916 43 H 2.135847 8.095692 4.138818 6.578978 4.616275 44 H 2.859556 5.151474 2.734253 3.670157 2.548252 45 H 4.139400 4.588500 3.816458 2.582911 3.012525 46 H 4.256153 7.615369 6.285981 2.713424 3.065545 47 H 4.425193 8.717423 6.840401 3.928640 2.500530 48 H 3.055341 8.032225 5.741562 3.782811 2.478513 36 37 38 39 40 36 H 0.000000 37 H 2.321579 0.000000 38 H 4.716674 2.452967 0.000000 39 H 6.302582 4.954037 4.301146 0.000000 40 H 4.767019 4.298596 4.953985 2.467844 0.000000 41 H 8.244836 8.845522 10.138589 7.415574 5.514523 42 H 11.131487 12.298988 13.979142 11.643235 9.554915 43 H 9.770446 11.237041 13.211827 11.621716 9.306941 44 H 6.021510 7.138286 9.115711 8.406020 6.201618 45 H 4.840770 5.573097 7.412128 6.786124 4.705854 46 H 5.845840 6.916991 8.489718 6.402332 4.073918 47 H 5.398220 6.990272 8.881327 7.544812 5.164791 48 H 6.725716 8.140359 9.950158 8.112293 5.732997 41 42 43 44 45 41 H 0.000000 42 H 4.286481 0.000000 43 H 4.950401 2.522109 0.000000 44 H 4.500661 6.043050 4.588573 0.000000 45 H 4.571926 7.227093 6.122506 1.766768 0.000000 46 H 3.555712 6.395615 6.047519 4.796492 4.450903 47 H 4.944305 6.877633 5.966882 4.899540 4.833973 48 H 3.610239 5.137342 4.520289 4.420833 4.751002 46 47 48 46 H 0.000000 47 H 1.771007 0.000000 48 H 1.771659 1.767579 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): 0.2262735 0.0706405 0.0648634 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 3101.0999320284 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.000701 -0.000104 0.000316 Rot= 1.000000 0.000009 -0.000003 0.000020 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2845 2426. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2225 1106. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613893 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000030140 0.000008938 0.000012182 2 9 0.000007212 -0.000010251 -0.000003851 3 9 0.000016875 -0.000003518 -0.000003184 4 8 0.000028706 -0.000004559 -0.000027727 5 7 0.000023446 0.000054656 -0.000011169 6 7 0.000005875 -0.000016312 0.000029665 7 7 0.000012736 0.000039072 -0.000035565 8 7 -0.000024205 0.000010481 0.000005906 9 7 0.000053711 -0.000003860 0.000017998 10 6 -0.000055141 -0.000039828 0.000009404 11 6 0.000023643 -0.000008814 -0.000003937 12 6 -0.000025787 -0.000038771 0.000004217 13 6 0.000020207 0.000029642 -0.000027568 14 6 -0.000073112 -0.000005858 -0.000016293 15 6 0.000021759 -0.000001055 -0.000002713 16 6 0.000060795 -0.000016145 -0.000010238 17 6 0.000002561 0.000004866 -0.000034374 18 6 0.000012019 -0.000009078 0.000014878 19 6 -0.000083093 -0.000003794 -0.000012841 20 6 -0.000005300 0.000002349 -0.000007065 21 6 -0.000011762 -0.000000376 -0.000008792 22 6 0.000020180 -0.000010095 0.000032295 23 6 0.000017044 0.000011118 -0.000011015 24 6 0.000028703 -0.000013806 0.000004664 25 6 -0.000006257 0.000011324 -0.000001393 26 6 -0.000026686 0.000008172 0.000010702 27 6 -0.000014835 0.000019810 0.000000342 28 6 0.000014604 -0.000005364 0.000015766 29 6 -0.000027393 0.000004170 0.000007939 30 6 0.000009606 -0.000002770 -0.000018239 31 6 0.000006220 -0.000000180 0.000040931 32 1 -0.000005194 0.000001541 -0.000003976 33 1 -0.000009678 -0.000000585 0.000013878 34 1 0.000005845 -0.000007710 0.000036887 35 1 0.000001583 -0.000003556 0.000005500 36 1 0.000002325 0.000003155 -0.000004374 37 1 0.000003813 -0.000010775 -0.000002710 38 1 0.000000058 0.000000350 -0.000009544 39 1 -0.000007726 0.000005448 0.000001112 40 1 -0.000001308 -0.000000664 0.000003460 41 1 0.000009097 -0.000007932 -0.000005642 42 1 -0.000002192 0.000004235 -0.000003575 43 1 0.000006077 0.000000119 -0.000002700 44 1 0.000007055 0.000000995 0.000003823 45 1 0.000003484 0.000004983 -0.000007222 46 1 -0.000006391 -0.000005688 -0.000005971 47 1 -0.000004922 0.000001872 0.000000137 48 1 -0.000004116 0.000004051 0.000009992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083093 RMS 0.000019536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048092 RMS 0.000011193 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.64D-07 DEPred=-3.51D-07 R= 7.52D-01 Trust test= 7.52D-01 RLast= 5.06D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00233 0.00292 0.00651 0.00857 Eigenvalues --- 0.00934 0.01019 0.01259 0.01548 0.01567 Eigenvalues --- 0.01749 0.01767 0.01910 0.02041 0.02053 Eigenvalues --- 0.02059 0.02117 0.02121 0.02143 0.02155 Eigenvalues --- 0.02158 0.02160 0.02188 0.02195 0.02202 Eigenvalues --- 0.02227 0.02232 0.02250 0.02256 0.02283 Eigenvalues --- 0.02294 0.02324 0.02433 0.02476 0.02512 Eigenvalues --- 0.02818 0.04224 0.04364 0.04750 0.05072 Eigenvalues --- 0.05418 0.05467 0.05582 0.05713 0.05984 Eigenvalues --- 0.06888 0.07943 0.08491 0.09733 0.12853 Eigenvalues --- 0.15647 0.15850 0.15968 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16025 0.16100 0.16327 0.17426 Eigenvalues --- 0.18395 0.19168 0.20657 0.22038 0.22190 Eigenvalues --- 0.22414 0.22897 0.23042 0.23615 0.23802 Eigenvalues --- 0.24131 0.24316 0.24655 0.24972 0.24995 Eigenvalues --- 0.25003 0.25011 0.25221 0.25340 0.25791 Eigenvalues --- 0.26167 0.27055 0.28309 0.28706 0.29410 Eigenvalues --- 0.29991 0.32161 0.33410 0.34579 0.34697 Eigenvalues --- 0.34744 0.34812 0.35005 0.35019 0.35412 Eigenvalues --- 0.35596 0.35645 0.35675 0.35701 0.35729 Eigenvalues --- 0.35774 0.35923 0.36127 0.36231 0.36413 Eigenvalues --- 0.37578 0.37819 0.40983 0.41471 0.42160 Eigenvalues --- 0.42506 0.42889 0.43531 0.45197 0.45566 Eigenvalues --- 0.46242 0.46394 0.46436 0.46809 0.47101 Eigenvalues --- 0.47796 0.48184 0.48512 0.49304 0.50850 Eigenvalues --- 0.51197 0.51321 0.53263 0.54032 0.58901 Eigenvalues --- 0.63645 0.64368 1.30581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.63686477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21971 -0.02829 -0.05976 -0.15675 0.03429 RFO-DIIS coefs: -0.03711 0.00580 0.00819 0.02188 -0.00797 Iteration 1 RMS(Cart)= 0.00102784 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30900 0.00002 -0.00003 0.00003 0.00000 3.30900 R2 3.26143 -0.00001 -0.00002 -0.00001 -0.00004 3.26139 R3 2.58622 -0.00001 0.00001 -0.00002 -0.00001 2.58621 R4 2.56572 0.00002 -0.00004 0.00004 -0.00000 2.56572 R5 2.67347 0.00004 -0.00003 0.00008 0.00005 2.67352 R6 1.84151 0.00003 -0.00005 0.00008 0.00002 1.84153 R7 2.57001 -0.00001 0.00002 -0.00004 -0.00003 2.56998 R8 2.55211 -0.00000 0.00001 0.00001 0.00002 2.55213 R9 2.74823 0.00002 0.00001 0.00003 0.00004 2.74827 R10 2.49739 -0.00002 0.00001 -0.00003 -0.00002 2.49737 R11 2.57367 0.00003 -0.00000 0.00005 0.00005 2.57372 R12 2.49845 -0.00001 0.00002 -0.00004 -0.00002 2.49843 R13 2.46084 -0.00000 0.00001 0.00001 0.00002 2.46086 R14 2.61556 0.00000 0.00000 0.00000 0.00001 2.61557 R15 2.18494 0.00005 0.00000 0.00003 0.00003 2.18497 R16 2.03971 -0.00001 0.00001 -0.00002 -0.00001 2.03970 R17 2.03847 -0.00001 -0.00001 -0.00001 -0.00002 2.03845 R18 2.95272 -0.00001 0.00005 -0.00005 -0.00001 2.95271 R19 2.05892 -0.00001 -0.00003 0.00000 -0.00003 2.05889 R20 2.05713 -0.00001 -0.00000 -0.00002 -0.00003 2.05711 R21 2.97803 0.00004 -0.00003 0.00016 0.00014 2.97817 R22 2.89689 -0.00003 0.00010 -0.00013 -0.00003 2.89686 R23 2.91456 -0.00000 -0.00001 -0.00000 -0.00002 2.91455 R24 2.85461 -0.00000 -0.00004 0.00002 -0.00002 2.85459 R25 2.06204 -0.00000 -0.00002 -0.00001 -0.00003 2.06201 R26 2.06120 -0.00000 -0.00000 -0.00001 -0.00001 2.06119 R27 2.06342 0.00000 -0.00002 0.00001 -0.00000 2.06341 R28 2.06189 -0.00001 0.00001 -0.00003 -0.00002 2.06188 R29 2.59059 0.00000 0.00002 -0.00001 0.00002 2.59061 R30 2.03719 -0.00001 0.00000 -0.00001 -0.00001 2.03718 R31 2.78458 0.00001 0.00000 0.00003 0.00004 2.78461 R32 2.70114 -0.00001 -0.00004 -0.00002 -0.00005 2.70108 R33 2.65384 0.00001 0.00004 0.00000 0.00004 2.65388 R34 2.65210 0.00000 0.00005 -0.00001 0.00004 2.65214 R35 2.61919 0.00002 -0.00004 0.00004 0.00000 2.61919 R36 2.04652 -0.00001 -0.00001 -0.00002 -0.00003 2.04650 R37 2.65228 -0.00001 0.00005 -0.00003 0.00003 2.65231 R38 2.04611 -0.00001 0.00001 -0.00002 -0.00001 2.04610 R39 2.64968 0.00000 0.00002 -0.00001 0.00001 2.64969 R40 2.62189 0.00002 -0.00003 0.00004 0.00001 2.62191 R41 2.04627 -0.00001 0.00001 -0.00002 -0.00001 2.04626 R42 2.04408 -0.00000 -0.00001 -0.00001 -0.00002 2.04407 R43 2.64305 0.00000 0.00000 -0.00001 -0.00000 2.64305 R44 2.63804 -0.00003 0.00002 -0.00006 -0.00004 2.63800 R45 2.61647 -0.00001 0.00002 -0.00003 -0.00000 2.61647 R46 2.04152 0.00001 -0.00001 0.00002 0.00001 2.04153 R47 2.61647 0.00002 0.00001 0.00002 0.00003 2.61650 R48 2.63101 -0.00001 -0.00002 -0.00001 -0.00003 2.63098 R49 2.04500 0.00000 0.00001 0.00001 0.00001 2.04502 R50 2.61618 0.00002 -0.00001 0.00003 0.00002 2.61619 R51 2.04574 -0.00000 -0.00000 -0.00001 -0.00001 2.04573 A1 1.55887 -0.00001 0.00001 -0.00004 -0.00003 1.55884 A2 1.87779 0.00001 -0.00001 0.00008 0.00007 1.87786 A3 1.90606 0.00002 -0.00007 0.00012 0.00005 1.90612 A4 2.11161 -0.00003 0.00009 -0.00013 -0.00005 2.11156 A5 2.26551 0.00001 -0.00002 0.00002 -0.00001 2.26550 A6 1.79367 -0.00003 0.00014 -0.00021 -0.00008 1.79359 A7 1.79265 -0.00003 0.00012 -0.00018 -0.00007 1.79258 A8 1.96794 0.00001 -0.00006 0.00006 -0.00001 1.96794 A9 2.00408 0.00004 -0.00016 0.00024 0.00009 2.00416 A10 2.12512 -0.00002 0.00007 -0.00011 -0.00005 2.12507 A11 2.15397 -0.00002 0.00009 -0.00013 -0.00004 2.15393 A12 1.92832 0.00001 -0.00003 0.00003 0.00000 1.92832 A13 2.15017 -0.00001 -0.00003 -0.00004 -0.00007 2.15010 A14 2.20467 0.00001 0.00006 0.00001 0.00007 2.20474 A15 1.98723 -0.00001 -0.00001 -0.00002 -0.00003 1.98720 A16 1.89592 -0.00000 0.00002 -0.00005 -0.00003 1.89589 A17 1.85124 0.00000 0.00012 -0.00004 0.00008 1.85132 A18 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-1.08645 D62 0.99878 -0.00000 0.00025 -0.00003 0.00022 0.99900 D63 2.32258 0.00000 -0.00057 0.00047 -0.00010 2.32248 D64 -0.84230 0.00000 -0.00015 0.00003 -0.00012 -0.84242 D65 -1.78775 0.00001 -0.00076 0.00064 -0.00012 -1.78787 D66 1.33055 0.00001 -0.00034 0.00021 -0.00013 1.33042 D67 0.27010 0.00000 -0.00066 0.00051 -0.00014 0.26996 D68 -2.89478 0.00000 -0.00024 0.00008 -0.00016 -2.89494 D69 -0.01189 -0.00000 -0.00001 0.00019 0.00018 -0.01171 D70 -3.13657 -0.00000 -0.00003 0.00007 0.00004 -3.13653 D71 3.10577 0.00000 0.00009 0.00015 0.00024 3.10601 D72 -0.01891 0.00000 0.00008 0.00003 0.00010 -0.01881 D73 2.86796 0.00001 0.00125 0.00048 0.00173 2.86969 D74 -0.27704 0.00001 0.00124 0.00052 0.00176 -0.27528 D75 -0.29144 0.00001 0.00127 0.00060 0.00188 -0.28957 D76 2.84675 0.00001 0.00126 0.00065 0.00191 2.84865 D77 3.12700 0.00000 0.00002 0.00009 0.00012 3.12712 D78 -0.03218 0.00000 0.00013 0.00012 0.00025 -0.03193 D79 -0.01124 0.00000 0.00004 0.00005 0.00009 -0.01115 D80 3.11276 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0.00000 0.00002 -0.00001 0.00002 -3.13625 D99 3.13791 0.00000 0.00000 0.00002 0.00002 3.13793 D100 0.00345 -0.00000 0.00001 0.00001 0.00001 0.00346 D101 -3.13252 0.00000 -0.00009 0.00009 0.00000 -3.13252 D102 0.00789 0.00000 -0.00009 0.00018 0.00009 0.00799 D103 -0.00156 -0.00000 0.00008 -0.00013 -0.00005 -0.00161 D104 3.13886 0.00000 0.00008 -0.00004 0.00004 3.13890 D105 -0.00828 -0.00000 0.00010 -0.00017 -0.00008 -0.00836 D106 3.13275 0.00000 0.00007 -0.00002 0.00005 3.13280 D107 -3.13891 -0.00000 -0.00008 0.00006 -0.00002 -3.13894 D108 0.00212 0.00000 -0.00011 0.00021 0.00010 0.00222 D109 -3.14122 -0.00000 -0.00002 0.00002 -0.00000 -3.14122 D110 0.00039 -0.00000 -0.00001 -0.00004 -0.00006 0.00033 D111 0.00156 -0.00000 -0.00002 -0.00007 -0.00009 0.00146 D112 -3.14002 -0.00000 -0.00001 -0.00013 -0.00014 -3.14016 D113 -3.14121 0.00000 -0.00003 0.00008 0.00005 -3.14116 D114 -0.00033 -0.00000 0.00000 -0.00002 -0.00002 -0.00035 D115 0.00037 0.00000 -0.00004 0.00014 0.00010 0.00047 D116 3.14124 0.00000 -0.00001 0.00004 0.00003 3.14128 D117 0.00012 -0.00000 0.00002 -0.00007 -0.00005 0.00007 D118 -3.14075 -0.00000 0.00004 -0.00011 -0.00007 -3.14081 D119 -3.14075 0.00000 -0.00001 0.00004 0.00002 -3.14073 D120 0.00157 0.00000 0.00001 -0.00000 0.00000 0.00157 D121 3.13963 0.00000 0.00003 0.00004 0.00007 3.13970 D122 -0.00142 -0.00000 0.00005 -0.00011 -0.00006 -0.00147 D123 -0.00268 0.00000 0.00001 0.00008 0.00009 -0.00259 D124 3.13946 -0.00000 0.00004 -0.00007 -0.00004 3.13942 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006002 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.269974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938756 8.047698 6.740174 2 9 0 -2.010613 10.799702 2.733856 3 9 0 2.406355 9.317137 -0.074496 4 8 0 1.115536 8.456582 4.467059 5 7 0 1.105379 11.280716 5.074224 6 7 0 2.087489 11.097685 5.996988 7 7 0 2.652713 12.752678 4.563610 8 7 0 -0.477302 7.368141 6.511471 9 7 0 3.723196 4.058054 11.974514 10 6 0 2.988650 11.998728 5.646946 11 6 0 1.465656 12.273714 4.232746 12 6 0 -0.102936 10.471686 5.096378 13 6 0 -0.040010 9.216214 4.168339 14 6 0 -1.337229 8.349563 4.391599 15 6 0 -1.382084 7.117152 3.465383 16 6 0 -1.448472 7.907073 5.831630 17 6 0 -2.154704 7.326657 8.098090 18 6 0 -0.847773 7.036355 7.803137 19 6 0 2.955788 4.563958 11.273061 20 6 0 0.133605 6.410782 8.706972 21 6 0 -0.085610 6.354697 10.092997 22 6 0 0.833081 5.749885 10.936352 23 6 0 2.005467 5.188403 10.407032 24 6 0 2.240014 5.246267 9.025844 25 6 0 1.312813 5.852112 8.190216 26 6 0 0.077988 9.645707 2.701520 27 6 0 1.199966 9.284604 1.948549 28 6 0 1.304084 9.685570 0.627401 29 6 0 0.334986 10.444082 -0.007115 30 6 0 -0.787791 10.812652 0.729026 31 6 0 -0.890403 10.411624 2.050123 32 1 0 3.912226 12.120081 6.192201 33 1 0 0.844855 12.611524 3.417832 34 1 0 0.960680 8.006905 5.317620 35 1 0 -2.199016 8.980821 4.169138 36 1 0 -2.699403 7.144310 9.010338 37 1 0 -0.973703 6.800806 10.523206 38 1 0 0.653812 5.716301 12.003629 39 1 0 3.144488 4.815855 8.614505 40 1 0 1.495995 5.889810 7.124833 41 1 0 1.982233 8.694020 2.402846 42 1 0 0.454863 10.737208 -1.041915 43 1 0 -1.580454 11.404638 0.289530 44 1 0 -0.948903 11.102178 4.824582 45 1 0 -0.231390 10.150031 6.128381 46 1 0 -0.514073 6.477345 3.629429 47 1 0 -2.283862 6.533877 3.662509 48 1 0 -1.396793 7.421420 2.417670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948288 0.000000 3 F 8.753366 5.440078 0.000000 4 O 4.665997 4.273993 4.799217 0.000000 5 N 5.439009 3.926589 5.661934 2.888682 0.000000 6 N 5.926034 5.247024 6.335214 3.203248 1.359976 7 N 7.624880 5.376684 5.777167 4.563844 2.195824 8 N 2.563759 5.328887 7.449096 2.810954 4.458565 9 N 9.364677 12.795161 13.212519 9.083437 10.326365 10 C 7.206936 5.909009 6.345462 4.177019 2.095296 11 C 6.598882 4.062490 5.308351 3.840310 1.350529 12 C 4.076721 3.054232 5.862377 2.437491 1.454319 13 C 4.047529 2.906623 4.898626 1.414765 2.528776 14 C 2.858639 3.033932 5.907336 2.456258 3.876076 15 C 3.743447 3.806752 5.632313 3.005917 5.109903 16 C 1.751049 4.275455 7.192378 2.956037 4.298522 17 C 1.725855 6.392012 9.568513 5.015536 5.950335 18 C 2.554391 6.419703 8.823175 4.123232 5.410764 19 C 8.211527 11.681938 12.315098 8.053616 9.325473 20 C 3.998399 7.716114 9.525045 4.808987 6.152842 21 C 4.716791 8.810259 10.879515 6.124692 7.132475 22 C 6.092175 10.043315 11.680721 7.018386 8.064042 23 C 6.787250 10.319555 11.272515 6.837855 8.146489 24 C 6.316009 9.407316 9.970749 5.687979 7.301868 25 C 4.999906 8.080574 9.028161 4.547976 6.262761 26 C 5.288204 2.386421 3.638065 2.368048 3.059168 27 C 6.451250 3.635938 2.355662 2.652478 3.709886 28 C 7.619075 4.082359 1.357720 4.035955 4.728447 29 C 7.873115 3.625082 2.359050 4.957584 5.207059 30 C 6.957407 2.348362 3.617289 4.811092 4.762763 31 C 5.637417 1.368564 4.071919 3.699670 3.726078 32 H 7.988775 6.984524 7.028203 4.921262 3.135730 33 H 6.795747 3.450250 5.048526 4.293913 2.140691 34 H 4.151014 4.827436 5.734248 0.974498 3.286033 35 H 2.833401 2.324620 6.271441 3.368952 4.126465 36 H 2.455004 7.295927 10.645382 6.075953 6.861429 37 H 4.441565 8.817047 11.404735 6.616905 7.354153 38 H 6.785714 10.902698 12.724721 8.032572 8.898499 39 H 7.138892 9.847006 9.813517 5.879868 7.647613 40 H 4.946863 7.462173 8.025314 3.714409 5.780955 41 H 6.591379 4.526178 2.589474 2.251336 3.820488 42 H 8.905673 4.509870 2.600158 5.998878 6.174603 43 H 7.397623 2.554547 4.514956 5.780237 5.488383 44 H 4.118113 2.364288 6.200411 3.374746 2.077082 45 H 3.481943 3.887224 6.791693 2.727998 2.043684 46 H 4.245213 4.660950 5.505668 2.697153 5.270904 47 H 3.491785 4.374280 6.611345 3.987481 6.001031 48 H 4.631837 3.448121 4.926314 3.403432 5.311526 6 7 8 9 10 6 N 0.000000 7 N 2.261206 0.000000 8 N 4.555474 6.525673 0.000000 9 N 9.378846 11.474490 7.644978 0.000000 10 C 1.321552 1.361952 5.848296 10.179979 0.000000 11 C 2.209586 1.322113 5.747375 11.512103 2.096447 12 C 2.449681 3.616679 3.431419 10.152966 3.491832 13 C 3.377890 4.462463 3.016101 10.084874 4.370520 14 C 4.675269 5.944464 2.489282 10.075989 5.797028 15 C 5.855903 7.017468 3.187519 10.383991 6.905963 16 C 4.765540 6.473600 1.302231 8.904837 6.038527 17 C 6.052395 8.065081 2.309277 7.762740 7.368205 18 C 5.326569 7.444749 1.384099 6.867636 6.632680 19 C 8.442777 10.590738 6.505558 1.156239 9.323629 20 C 5.755758 7.983296 2.471835 5.394193 6.981417 21 C 6.632917 8.888572 3.742702 4.829252 7.814956 22 C 7.387139 9.641681 4.890339 3.506115 8.465951 23 C 7.373930 9.580333 5.107915 2.585591 8.366934 24 C 6.590624 8.742315 4.267110 3.508038 7.587696 25 C 5.738154 7.909830 2.884621 4.832132 6.859849 26 C 4.123887 4.444082 4.473409 11.423564 4.762793 27 C 4.523806 4.580017 5.225545 11.584623 4.923820 28 C 5.607161 5.169110 6.570091 12.894883 5.777915 29 C 6.288697 5.620765 7.253495 13.993597 6.436402 30 C 6.008319 5.504979 6.737784 13.872079 6.313020 31 C 4.991619 4.934757 5.416371 12.654908 5.522960 32 H 2.100730 2.153802 6.476946 9.923062 1.079362 33 H 3.238502 2.145014 6.229910 12.436378 3.152829 34 H 3.359190 5.094494 1.975118 8.218221 4.489518 35 H 5.118229 6.158067 3.324389 10.964950 6.180902 36 H 6.900999 8.937132 3.351443 7.717583 8.199496 37 H 6.951310 9.170194 4.081947 5.629373 8.154541 38 H 8.191121 10.433604 5.845664 3.488803 9.237303 39 H 6.886947 8.924391 4.904516 3.492682 7.773310 40 H 5.361330 7.415984 2.540782 5.642265 6.459957 41 H 4.325106 4.646628 4.968709 10.776825 4.739004 42 H 7.234747 6.349376 8.323052 14.990681 7.263083 43 H 6.791399 6.164793 7.498187 14.786475 7.066227 44 H 3.254878 3.970377 4.124444 11.071121 4.121214 45 H 2.508488 4.188118 2.818891 9.323530 3.744078 46 H 5.806979 7.090913 3.016793 9.666843 6.842888 47 H 6.736976 7.990948 3.475089 10.550065 7.848692 48 H 6.202150 7.030354 4.196130 11.351642 7.114217 11 12 13 14 15 11 C 0.000000 12 C 2.540402 0.000000 13 C 3.408736 1.562506 0.000000 14 C 4.824972 2.554134 1.575978 0.000000 15 C 5.940421 3.943256 2.588701 1.542311 0.000000 16 C 5.487816 2.988027 2.542470 1.510584 2.495497 17 C 7.247156 4.807415 4.846164 3.930990 4.701363 18 C 6.747560 4.436533 4.314628 3.688180 4.371284 19 C 10.546415 9.077911 9.005297 8.950717 9.289552 20 C 7.494467 5.439053 5.338519 4.954258 5.501866 21 C 8.472528 6.474265 6.579660 6.168629 6.796134 22 C 9.375437 7.568146 7.654000 7.369013 7.911494 23 C 9.413545 7.782127 7.702501 7.573110 7.961285 24 C 8.541571 6.945152 6.674904 6.625960 6.894819 25 C 7.544660 5.737303 5.415054 5.262079 5.584518 26 C 3.343157 2.539748 1.532954 2.557185 3.018094 27 C 3.771330 3.607706 2.543558 3.644194 3.696703 28 C 4.441071 4.750730 3.816428 4.788594 4.676154 29 C 4.754197 5.122321 4.368375 5.150922 5.106372 30 C 4.414609 4.433852 3.864798 4.447823 4.636546 31 C 3.712443 3.146964 2.576629 3.151866 3.619152 32 H 3.138276 4.476557 5.305529 6.709378 7.777825 33 H 1.078700 2.880058 3.588089 4.886106 5.928714 34 H 4.431434 2.693580 1.945419 2.501062 3.116245 35 H 4.927170 2.734228 2.171800 1.091171 2.153117 36 H 8.153765 5.756054 5.900009 4.963961 5.699350 37 H 8.687524 6.609391 6.862237 6.334619 7.076701 38 H 10.200263 8.420005 8.609445 8.297067 8.888695 39 H 8.811240 7.410224 7.019443 7.099705 7.231824 40 H 7.008517 5.259734 4.707986 4.641994 4.814694 41 H 4.053344 3.842284 2.734798 3.884921 3.864470 42 H 5.586108 6.169301 5.450236 6.199638 6.065882 43 H 5.057967 5.114610 4.712465 5.120509 5.339282 44 H 2.748246 1.089519 2.193992 2.813390 4.232671 45 H 3.314125 1.088574 2.179542 2.735138 4.196905 46 H 6.154772 4.275013 2.831354 2.182588 1.090737 47 H 6.879664 4.724273 3.533506 2.173568 1.091912 48 H 5.918857 4.260712 2.850787 2.182061 1.091100 16 17 18 19 20 16 C 0.000000 17 C 2.443868 0.000000 18 C 2.237371 1.370891 0.000000 19 C 7.757777 6.620429 5.711410 0.000000 20 C 3.606861 2.538882 1.473554 4.237958 0.000000 21 C 4.735664 3.034058 2.507790 3.721479 1.404373 22 C 5.993090 4.412346 3.781178 2.454727 2.428206 23 C 6.344696 5.216356 4.282076 1.429352 2.808609 24 C 5.557682 4.949980 3.772778 2.455171 2.427908 25 C 4.172588 3.769144 2.494072 3.723257 1.403453 26 C 3.892367 6.283779 5.804502 10.371944 6.821532 27 C 4.897972 7.273529 6.597276 10.597827 7.421069 28 C 6.150091 8.563812 7.946069 11.928500 8.796234 29 C 6.611209 9.033894 8.602997 12.987950 9.604342 30 C 5.908930 8.265816 8.019168 12.815508 9.158223 31 C 4.569903 6.906040 6.670190 11.578039 7.833836 32 H 6.827631 7.963478 7.148215 9.155595 7.293707 33 H 5.763475 7.670202 7.292353 11.442203 8.181082 34 H 2.465398 4.230764 3.223392 7.162515 3.836583 35 H 2.116632 4.263202 4.337367 9.825804 5.712982 36 H 3.500117 1.078027 2.213035 6.615083 2.942113 37 H 4.843564 2.748175 2.733151 4.583304 2.162626 38 H 6.878419 5.072893 4.652036 2.675952 3.408939 39 H 6.196395 5.886616 4.639729 2.677122 3.408484 40 H 3.796262 4.042197 2.695905 4.593112 2.151902 41 H 4.913816 7.170756 6.318222 9.832901 6.955042 42 H 7.673198 10.098584 9.676162 14.000796 10.670613 43 H 6.554789 8.827984 8.721984 13.711687 9.936294 44 H 3.387095 5.140464 5.041124 9.978869 6.184980 45 H 2.569088 3.943391 3.588832 8.235901 4.556791 46 H 2.786918 4.835487 4.224178 8.609652 5.119118 47 H 2.699746 4.507722 4.411307 9.447488 5.595168 48 H 3.448717 5.731543 5.427057 10.272682 6.551246 21 22 23 24 25 21 C 0.000000 22 C 1.386015 0.000000 23 C 2.414843 1.403543 0.000000 24 C 2.788541 2.425517 1.402156 0.000000 25 C 2.414281 2.789597 2.415482 1.387452 0.000000 26 C 8.092678 9.141118 9.108109 8.001656 6.785421 27 C 8.750377 9.664856 9.432583 8.214498 7.124124 28 C 10.130324 11.044723 10.786920 9.545534 8.478894 29 C 10.904689 11.918181 11.784190 10.594374 9.446617 30 C 10.394728 11.508619 11.536822 10.439800 9.202654 31 C 9.044013 10.181712 10.271613 9.227194 7.958898 32 H 8.027363 8.518656 8.333588 7.620705 7.073644 33 H 9.196276 10.178918 10.261514 9.361800 8.287599 34 H 5.160304 6.056448 5.910808 4.796743 3.608176 35 H 6.815799 8.088742 8.424455 7.565678 6.187959 36 H 2.937270 4.258214 5.283194 5.291564 4.294212 37 H 1.082960 2.130632 3.389513 3.871261 3.401620 38 H 2.145882 1.082749 2.157491 3.406489 3.872317 39 H 3.871370 3.406757 2.156227 1.082833 2.146831 40 H 3.395230 3.871267 3.394755 2.140457 1.081673 41 H 8.299809 9.099956 8.738243 7.471115 6.482146 42 H 11.978513 12.980574 12.816864 11.605902 10.480099 43 H 11.128541 12.294559 12.404203 11.350978 10.080793 44 H 7.144232 8.317225 8.652444 7.881084 6.633705 45 H 5.490355 6.603860 6.923015 6.208868 5.010772 46 H 6.478914 7.465597 7.344750 6.182382 4.952697 47 H 6.798205 7.952280 8.105383 7.133636 5.822457 48 H 7.859245 8.962940 8.966139 7.850199 6.567113 26 27 28 29 30 26 C 0.000000 27 C 1.398640 0.000000 28 C 2.409744 1.384574 0.000000 29 C 2.835516 2.432530 1.384595 0.000000 30 C 2.449911 2.788072 2.378357 1.392255 0.000000 31 C 1.395969 2.377001 2.714234 2.394756 1.384431 32 H 5.745326 5.779695 6.610314 7.350996 7.324330 33 H 3.145992 3.654216 4.069226 4.085099 3.623692 34 H 3.210731 3.611151 4.993396 5.889323 5.655489 35 H 2.789394 4.071409 5.031131 5.099351 4.145060 36 H 7.332944 8.345945 9.631175 10.070276 9.256950 37 H 8.389176 9.187971 10.556378 11.219348 10.585623 38 H 10.114397 10.683431 12.066338 12.911682 12.456632 39 H 8.227654 8.257472 9.533889 10.672515 10.658572 40 H 5.973542 6.197272 7.527366 8.541312 8.387872 41 H 2.149666 1.080332 2.143656 3.403535 3.868243 42 H 3.917488 3.407068 2.147960 1.082176 2.164743 43 H 3.414962 3.870094 3.374895 2.163233 1.082553 44 H 2.771860 4.024025 4.969815 5.042495 4.108936 45 H 3.477561 4.502082 5.730112 6.168594 5.468242 46 H 3.354112 3.693777 4.755058 5.447968 5.223231 47 H 4.023098 4.758278 5.658480 5.967764 5.399210 48 H 2.683841 3.230276 3.952995 4.244423 3.837038 31 32 33 34 35 31 C 0.000000 32 H 6.568172 0.000000 33 H 3.117902 4.165022 0.000000 34 H 4.459341 5.137581 4.982482 0.000000 35 H 2.872262 7.162054 4.797042 3.500171 0.000000 36 H 7.898887 8.741501 8.586520 5.270336 5.201959 37 H 9.210759 8.421674 9.357240 5.682836 6.828472 38 H 11.113188 9.241123 11.013470 7.074160 8.954048 39 H 9.522820 7.733608 9.647082 5.081463 8.103164 40 H 7.203775 6.747166 7.703719 2.834550 5.651866 41 H 3.365504 5.460951 4.203649 3.164113 4.548063 42 H 3.387690 8.136224 4.853297 6.939315 6.105984 43 H 2.135868 8.094623 4.138233 6.579031 4.616152 44 H 2.859705 5.151416 2.733979 3.670192 2.548047 45 H 4.139435 4.588543 3.816324 2.582896 3.012845 46 H 4.256100 7.615799 6.286463 2.713750 3.065569 47 H 4.424753 8.717599 6.840068 3.928900 2.500282 48 H 3.054970 8.031823 5.741297 3.782880 2.478494 36 37 38 39 40 36 H 0.000000 37 H 2.320518 0.000000 38 H 4.716254 2.452878 0.000000 39 H 6.303130 4.954056 4.301213 0.000000 40 H 4.767626 4.298634 4.953990 2.467799 0.000000 41 H 8.244894 8.846584 10.139356 7.414561 5.513364 42 H 11.131312 12.299921 13.979818 11.642291 9.553899 43 H 9.770104 11.237950 13.212465 11.620772 9.305871 44 H 6.020758 7.139799 9.116747 8.404596 6.199795 45 H 4.840571 5.575197 7.413507 6.784600 4.703855 46 H 5.845913 6.916650 8.489427 6.402859 4.074729 47 H 5.398572 6.989773 8.881027 7.545916 5.166220 48 H 6.725835 8.140262 9.950026 8.112519 5.733361 41 42 43 44 45 41 H 0.000000 42 H 4.286473 0.000000 43 H 4.950383 2.522048 0.000000 44 H 4.500621 6.043141 4.588794 0.000000 45 H 4.571620 7.226954 6.122597 1.766720 0.000000 46 H 3.556641 6.395837 6.047340 4.796515 4.451213 47 H 4.944950 6.877515 5.966245 4.899174 4.834225 48 H 3.610754 5.137296 4.519817 4.420612 4.751090 46 47 48 46 H 0.000000 47 H 1.771001 0.000000 48 H 1.771675 1.767554 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): 0.2262788 0.0706415 0.0648611 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 3101.1143750654 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.000704 -0.000148 0.000341 Rot= 1.000000 0.000011 -0.000010 0.000018 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3490 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2316 247. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613902 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000015943 0.000015695 0.000014720 2 9 0.000006580 -0.000000237 -0.000005910 3 9 0.000010754 -0.000000781 -0.000003648 4 8 0.000011054 -0.000000655 -0.000041024 5 7 -0.000018674 0.000036996 -0.000003236 6 7 0.000014764 0.000002271 0.000002497 7 7 0.000011034 0.000014830 -0.000013708 8 7 -0.000034967 0.000016210 0.000007443 9 7 -0.000005719 -0.000025892 0.000007712 10 6 -0.000016173 -0.000019423 0.000020707 11 6 0.000009617 -0.000020558 0.000004947 12 6 -0.000014001 -0.000036547 -0.000005766 13 6 -0.000001264 0.000027302 -0.000018425 14 6 -0.000026677 -0.000008975 -0.000003568 15 6 0.000008579 0.000001191 0.000001463 16 6 0.000065308 -0.000031367 -0.000014589 17 6 -0.000004029 -0.000009011 -0.000026278 18 6 0.000011866 -0.000004194 0.000023793 19 6 0.000024064 0.000043334 -0.000004897 20 6 0.000001700 0.000001132 -0.000005035 21 6 -0.000001580 -0.000002013 -0.000018311 22 6 0.000016571 -0.000011965 -0.000000088 23 6 -0.000019338 -0.000014572 0.000003069 24 6 0.000005672 -0.000009345 0.000011119 25 6 -0.000015796 0.000017593 0.000007043 26 6 -0.000012617 -0.000004135 0.000010734 27 6 -0.000001949 0.000007595 -0.000002024 28 6 -0.000003322 -0.000002085 0.000018120 29 6 -0.000001468 0.000003924 -0.000002794 30 6 0.000005533 -0.000001799 -0.000007145 31 6 -0.000005579 -0.000003097 0.000027005 32 1 0.000000509 0.000005057 -0.000001203 33 1 -0.000007505 0.000003748 0.000005327 34 1 -0.000005131 0.000003646 0.000023726 35 1 0.000006701 0.000006890 -0.000000243 36 1 0.000001648 -0.000000271 -0.000002027 37 1 -0.000000538 -0.000004497 -0.000002017 38 1 0.000002888 -0.000002678 -0.000005299 39 1 -0.000004440 0.000002080 0.000003934 40 1 -0.000000898 0.000000504 -0.000000259 41 1 0.000005367 -0.000003492 -0.000002579 42 1 -0.000002204 0.000002160 0.000000212 43 1 0.000001529 0.000000271 -0.000001666 44 1 -0.000002281 0.000006516 -0.000003565 45 1 0.000008375 0.000002379 0.000002470 46 1 -0.000001224 -0.000000502 -0.000002836 47 1 -0.000005466 -0.000004917 -0.000001252 48 1 -0.000001333 0.000001681 0.000003351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065308 RMS 0.000013733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045249 RMS 0.000007707 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= -8.61D-08 DEPred=-1.27D-07 R= 6.78D-01 Trust test= 6.78D-01 RLast= 4.48D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00233 0.00286 0.00589 0.00831 Eigenvalues --- 0.00867 0.01015 0.01256 0.01542 0.01595 Eigenvalues --- 0.01761 0.01828 0.01936 0.02036 0.02054 Eigenvalues --- 0.02114 0.02120 0.02141 0.02154 0.02158 Eigenvalues --- 0.02159 0.02187 0.02188 0.02193 0.02202 Eigenvalues --- 0.02228 0.02236 0.02252 0.02269 0.02284 Eigenvalues --- 0.02318 0.02407 0.02461 0.02495 0.02780 Eigenvalues --- 0.03324 0.04265 0.04558 0.05034 0.05431 Eigenvalues --- 0.05440 0.05560 0.05692 0.05850 0.06002 Eigenvalues --- 0.06869 0.08117 0.08453 0.09735 0.12860 Eigenvalues --- 0.15640 0.15697 0.15901 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16028 0.16124 0.16582 0.17429 Eigenvalues --- 0.18392 0.19066 0.20435 0.22030 0.22218 Eigenvalues --- 0.22362 0.22840 0.23012 0.23606 0.23672 Eigenvalues --- 0.24249 0.24501 0.24705 0.24953 0.24994 Eigenvalues --- 0.25004 0.25017 0.25228 0.25744 0.26086 Eigenvalues --- 0.26561 0.27138 0.28305 0.28709 0.29367 Eigenvalues --- 0.30389 0.32005 0.33027 0.34574 0.34664 Eigenvalues --- 0.34747 0.34809 0.35019 0.35102 0.35429 Eigenvalues --- 0.35573 0.35645 0.35654 0.35676 0.35719 Eigenvalues --- 0.35777 0.35924 0.36130 0.36238 0.36392 Eigenvalues --- 0.37513 0.37978 0.41133 0.41463 0.42160 Eigenvalues --- 0.42450 0.42858 0.43653 0.45194 0.45884 Eigenvalues --- 0.46289 0.46389 0.46597 0.46877 0.47142 Eigenvalues --- 0.47749 0.48202 0.49058 0.49307 0.51007 Eigenvalues --- 0.51286 0.51755 0.53143 0.53981 0.59219 Eigenvalues --- 0.63522 0.64820 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.74801136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22669 0.20348 -0.27692 -0.20785 -0.06007 RFO-DIIS coefs: 0.10195 0.00160 -0.00589 0.00056 0.01645 Iteration 1 RMS(Cart)= 0.00096852 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30900 0.00002 0.00002 0.00003 0.00005 3.30905 R2 3.26139 -0.00001 -0.00002 -0.00001 -0.00003 3.26136 R3 2.58621 -0.00001 0.00000 -0.00001 -0.00001 2.58620 R4 2.56572 0.00001 -0.00004 0.00003 -0.00002 2.56570 R5 2.67352 -0.00000 0.00002 -0.00001 0.00001 2.67353 R6 1.84153 0.00002 -0.00003 0.00005 0.00002 1.84155 R7 2.56998 0.00001 -0.00003 0.00003 -0.00000 2.56998 R8 2.55213 -0.00001 0.00005 -0.00003 0.00001 2.55214 R9 2.74827 0.00001 0.00002 0.00001 0.00003 2.74829 R10 2.49737 -0.00001 -0.00001 -0.00001 -0.00002 2.49735 R11 2.57372 0.00001 0.00003 0.00001 0.00004 2.57376 R12 2.49843 0.00001 -0.00004 0.00004 -0.00001 2.49842 R13 2.46086 -0.00001 -0.00000 -0.00000 -0.00001 2.46085 R14 2.61557 0.00001 -0.00001 0.00002 0.00001 2.61558 R15 2.18497 0.00001 0.00002 0.00000 0.00002 2.18500 R16 2.03970 0.00000 -0.00002 0.00001 -0.00001 2.03969 R17 2.03845 0.00000 -0.00002 0.00001 -0.00001 2.03844 R18 2.95271 -0.00001 0.00001 -0.00001 -0.00001 2.95270 R19 2.05889 0.00001 -0.00003 0.00001 -0.00001 2.05888 R20 2.05711 0.00000 -0.00001 -0.00000 -0.00002 2.05709 R21 2.97817 0.00001 0.00003 0.00007 0.00010 2.97827 R22 2.89686 -0.00003 0.00005 -0.00011 -0.00006 2.89681 R23 2.91455 -0.00000 -0.00001 0.00000 -0.00001 2.91453 R24 2.85459 0.00001 -0.00008 0.00008 0.00000 2.85459 R25 2.06201 -0.00000 -0.00003 0.00001 -0.00002 2.06199 R26 2.06119 -0.00000 -0.00000 -0.00000 -0.00001 2.06118 R27 2.06341 0.00001 -0.00001 0.00002 0.00001 2.06342 R28 2.06188 -0.00000 -0.00001 -0.00000 -0.00001 2.06187 R29 2.59061 -0.00000 0.00002 -0.00002 0.00001 2.59061 R30 2.03718 -0.00000 -0.00000 -0.00000 -0.00001 2.03717 R31 2.78461 0.00000 0.00002 -0.00000 0.00002 2.78464 R32 2.70108 0.00001 -0.00005 0.00002 -0.00003 2.70106 R33 2.65388 -0.00001 0.00004 -0.00002 0.00002 2.65390 R34 2.65214 -0.00002 0.00005 -0.00004 0.00001 2.65215 R35 2.61919 0.00002 -0.00001 0.00003 0.00001 2.61920 R36 2.04650 -0.00000 -0.00002 -0.00000 -0.00002 2.04648 R37 2.65231 -0.00002 0.00004 -0.00004 0.00000 2.65231 R38 2.04610 -0.00001 -0.00000 -0.00001 -0.00001 2.04608 R39 2.64969 -0.00001 0.00002 -0.00002 -0.00000 2.64969 R40 2.62191 0.00001 -0.00000 0.00002 0.00002 2.62192 R41 2.04626 -0.00001 -0.00000 -0.00001 -0.00001 2.04624 R42 2.04407 -0.00000 -0.00001 0.00000 -0.00001 2.04406 R43 2.64305 0.00000 -0.00000 0.00000 0.00000 2.64305 R44 2.63800 -0.00001 -0.00001 -0.00002 -0.00003 2.63796 R45 2.61647 -0.00001 0.00001 -0.00002 -0.00001 2.61646 R46 2.04153 0.00000 0.00000 0.00001 0.00002 2.04155 R47 2.61650 0.00000 0.00003 0.00000 0.00003 2.61653 R48 2.63098 -0.00000 -0.00003 0.00001 -0.00003 2.63096 R49 2.04502 0.00000 0.00001 -0.00000 0.00001 2.04503 R50 2.61619 0.00001 0.00001 0.00001 0.00002 2.61622 R51 2.04573 -0.00000 -0.00001 0.00000 -0.00001 2.04572 A1 1.55884 -0.00000 -0.00005 0.00003 -0.00002 1.55882 A2 1.87786 -0.00001 0.00012 -0.00012 -0.00001 1.87786 A3 1.90612 -0.00000 0.00005 -0.00004 0.00001 1.90613 A4 2.11156 -0.00001 -0.00007 0.00001 -0.00006 2.11150 A5 2.26550 0.00002 0.00002 0.00003 0.00006 2.26556 A6 1.79359 0.00000 -0.00008 0.00007 -0.00002 1.79357 A7 1.79258 -0.00001 -0.00006 0.00003 -0.00003 1.79256 A8 1.96794 0.00001 -0.00006 0.00008 0.00002 1.96796 A9 2.00416 0.00000 0.00009 -0.00006 0.00003 2.00419 A10 2.12507 0.00000 -0.00006 0.00006 0.00000 2.12508 A11 2.15393 -0.00001 -0.00003 0.00000 -0.00003 2.15390 A12 1.92832 0.00001 -0.00000 0.00001 0.00001 1.92833 A13 2.15010 -0.00001 -0.00004 -0.00003 -0.00007 2.15003 A14 2.20474 0.00000 0.00005 0.00001 0.00006 2.20480 A15 1.98720 0.00001 0.00000 -0.00002 -0.00001 1.98719 A16 1.89589 -0.00000 0.00005 -0.00005 0.00000 1.89589 A17 1.85132 -0.00001 0.00005 -0.00007 -0.00001 1.85130 A18 1.92632 -0.00000 -0.00001 0.00001 0.00001 1.92633 A19 1.90753 0.00000 -0.00004 0.00007 0.00002 1.90756 A20 1.89217 0.00000 -0.00006 0.00005 -0.00001 1.89216 A21 1.91655 0.00000 -0.00003 0.00006 0.00003 1.91658 A22 1.92530 0.00000 -0.00013 0.00014 0.00001 1.92531 A23 1.86460 -0.00001 0.00017 -0.00018 -0.00001 1.86459 A24 1.90135 -0.00001 -0.00004 0.00004 -0.00001 1.90134 A25 1.92442 0.00001 -0.00002 -0.00002 -0.00004 1.92438 A26 1.93155 0.00001 0.00006 -0.00003 0.00003 1.93158 A27 1.95874 0.00000 -0.00003 0.00003 0.00000 1.95874 A28 1.93558 0.00000 -0.00033 0.00028 -0.00005 1.93553 A29 1.87871 -0.00001 0.00022 -0.00019 0.00003 1.87874 A30 1.91376 -0.00000 0.00006 0.00000 0.00006 1.91382 A31 1.89322 0.00000 0.00005 -0.00007 -0.00002 1.89320 A32 1.88142 0.00000 0.00004 -0.00007 -0.00003 1.88139 A33 1.93398 0.00000 0.00008 0.00001 0.00009 1.93407 A34 1.92032 0.00000 -0.00007 0.00002 -0.00004 1.92027 A35 1.93287 -0.00001 -0.00003 -0.00003 -0.00005 1.93282 A36 1.89309 -0.00000 0.00000 0.00001 0.00001 1.89309 A37 1.89518 0.00000 0.00003 0.00000 0.00003 1.89521 A38 1.88723 -0.00000 -0.00001 -0.00001 -0.00003 1.88721 A39 1.97913 -0.00001 0.00007 -0.00008 -0.00001 1.97912 A40 2.13385 -0.00004 0.00001 -0.00013 -0.00011 2.13374 A41 2.17000 0.00005 -0.00008 0.00020 0.00012 2.17012 A42 1.93081 0.00001 0.00004 0.00002 0.00005 1.93086 A43 2.10242 -0.00000 -0.00005 0.00000 -0.00004 2.10238 A44 2.24971 -0.00001 0.00001 -0.00001 -0.00000 2.24971 A45 1.98799 -0.00001 0.00001 -0.00005 -0.00005 1.98795 A46 2.08968 0.00001 -0.00000 0.00003 0.00002 2.08971 A47 2.20539 0.00001 0.00000 0.00002 0.00002 2.20541 A48 2.11572 0.00001 0.00001 0.00002 0.00003 2.11575 A49 2.09755 0.00000 -0.00000 0.00001 0.00001 2.09756 A50 2.06991 -0.00001 -0.00001 -0.00003 -0.00004 2.06987 A51 2.11121 0.00001 0.00001 0.00002 0.00002 2.11123 A52 2.09858 -0.00000 0.00004 -0.00002 0.00002 2.09860 A53 2.07327 -0.00000 -0.00004 0.00000 -0.00004 2.07323 A54 2.09296 0.00000 -0.00002 0.00002 -0.00001 2.09295 A55 2.09852 0.00000 -0.00002 0.00001 -0.00001 2.09852 A56 2.09166 -0.00001 0.00004 -0.00003 0.00001 2.09168 A57 2.09628 0.00001 -0.00002 0.00001 -0.00001 2.09627 A58 2.09861 0.00000 -0.00002 0.00002 0.00000 2.09861 A59 2.08830 -0.00001 0.00004 -0.00004 0.00001 2.08830 A60 2.09382 0.00000 -0.00004 0.00002 -0.00002 2.09380 A61 2.09152 -0.00000 0.00005 -0.00002 0.00002 2.09155 A62 2.09784 -0.00000 -0.00001 0.00000 -0.00001 2.09783 A63 2.11012 0.00001 0.00002 0.00001 0.00003 2.11016 A64 2.08412 -0.00000 -0.00000 -0.00001 -0.00001 2.08411 A65 2.08892 -0.00000 -0.00001 -0.00000 -0.00002 2.08890 A66 2.09965 -0.00002 0.00003 -0.00005 -0.00002 2.09963 A67 2.14936 0.00001 -0.00001 0.00003 0.00001 2.14937 A68 2.03412 0.00001 -0.00002 0.00003 0.00001 2.03413 A69 2.09353 0.00000 0.00003 -0.00000 0.00003 2.09356 A70 2.08934 0.00000 0.00000 0.00002 0.00002 2.08936 A71 2.10031 -0.00001 -0.00004 -0.00001 -0.00005 2.10026 A72 2.06661 -0.00000 0.00002 -0.00000 0.00001 2.06662 A73 2.07142 0.00000 0.00003 0.00000 0.00004 2.07146 A74 2.14515 -0.00000 -0.00005 0.00000 -0.00005 2.14510 A75 2.05687 -0.00000 0.00003 -0.00001 0.00002 2.05689 A76 2.10489 0.00000 -0.00002 0.00002 -0.00000 2.10489 A77 2.12142 -0.00000 -0.00001 -0.00001 -0.00002 2.12140 A78 2.08018 0.00000 -0.00001 0.00002 0.00001 2.08019 A79 2.11835 -0.00000 -0.00001 -0.00002 -0.00003 2.11832 A80 2.08466 0.00000 0.00002 0.00000 0.00002 2.08467 A81 2.08320 0.00001 -0.00000 0.00002 0.00001 2.08321 A82 2.04347 0.00000 -0.00001 0.00001 0.00001 2.04348 A83 2.15651 -0.00001 0.00001 -0.00003 -0.00002 2.15649 A84 3.14046 -0.00001 -0.00027 0.00011 -0.00016 3.14029 A85 3.14289 0.00004 0.00002 0.00062 0.00064 3.14353 D1 -0.00075 -0.00001 -0.00001 -0.00024 -0.00025 -0.00100 D2 3.11987 -0.00001 0.00037 -0.00056 -0.00018 3.11969 D3 0.00697 0.00001 -0.00011 0.00034 0.00023 0.00720 D4 -3.11307 0.00000 -0.00011 0.00007 -0.00004 -3.11311 D5 1.28076 -0.00001 -0.00003 -0.00029 -0.00032 1.28044 D6 -0.81501 -0.00000 0.00012 -0.00046 -0.00033 -0.81534 D7 -2.91545 -0.00001 0.00002 -0.00039 -0.00037 -2.91582 D8 -0.00322 0.00000 0.00006 -0.00004 0.00002 -0.00320 D9 3.14142 -0.00000 0.00011 -0.00022 -0.00011 3.14131 D10 0.00248 -0.00000 -0.00003 0.00002 -0.00001 0.00247 D11 -3.13122 0.00000 0.00004 0.00004 0.00009 -3.13113 D12 3.14068 0.00000 -0.00008 0.00022 0.00013 3.14081 D13 0.00697 0.00001 -0.00001 0.00024 0.00023 0.00721 D14 -1.64427 0.00000 0.00021 -0.00005 0.00015 -1.64412 D15 2.48491 0.00000 0.00017 -0.00002 0.00015 2.48506 D16 0.45406 0.00000 0.00019 -0.00003 0.00016 0.45422 D17 1.50106 -0.00000 0.00027 -0.00028 -0.00001 1.50105 D18 -0.65294 -0.00001 0.00023 -0.00025 -0.00001 -0.65295 D19 -2.68379 -0.00000 0.00025 -0.00025 0.00000 -2.68379 D20 0.00304 -0.00000 -0.00008 0.00005 -0.00003 0.00301 D21 3.13765 -0.00000 0.00002 -0.00001 0.00001 3.13767 D22 -0.00162 0.00000 0.00006 -0.00004 0.00002 -0.00160 D23 -3.13611 -0.00000 -0.00004 0.00002 -0.00002 -3.13613 D24 -0.00058 -0.00000 -0.00002 0.00001 -0.00001 -0.00059 D25 3.13282 -0.00000 -0.00009 -0.00002 -0.00011 3.13271 D26 -0.00572 0.00001 0.00013 0.00007 0.00021 -0.00552 D27 -3.12584 0.00001 -0.00026 0.00040 0.00014 -3.12570 D28 0.01141 0.00000 -0.00023 0.00020 -0.00003 0.01139 D29 3.13745 -0.00000 -0.00006 0.00002 -0.00004 3.13741 D30 0.93088 -0.00001 0.00012 -0.00019 -0.00007 0.93081 D31 3.04115 -0.00001 -0.00009 0.00004 -0.00005 3.04110 D32 -1.11915 -0.00000 -0.00006 0.00001 -0.00004 -1.11919 D33 3.06825 -0.00001 0.00018 -0.00025 -0.00007 3.06818 D34 -1.10466 -0.00000 -0.00002 -0.00003 -0.00005 -1.10471 D35 1.01823 0.00000 0.00001 -0.00006 -0.00005 1.01818 D36 -1.13552 -0.00000 0.00008 -0.00014 -0.00006 -1.13558 D37 0.97475 0.00000 -0.00013 0.00009 -0.00004 0.97472 D38 3.09764 0.00001 -0.00009 0.00006 -0.00003 3.09761 D39 -1.07918 0.00000 -0.00003 -0.00003 -0.00007 -1.07925 D40 1.06790 0.00000 -0.00021 0.00020 -0.00002 1.06788 D41 3.12208 0.00000 -0.00022 0.00016 -0.00006 3.12202 D42 3.09910 0.00000 0.00011 -0.00021 -0.00010 3.09900 D43 -1.03700 0.00000 -0.00007 0.00002 -0.00005 -1.03705 D44 1.01717 0.00000 -0.00007 -0.00002 -0.00009 1.01708 D45 0.98055 -0.00000 0.00013 -0.00019 -0.00006 0.98050 D46 3.12764 -0.00000 -0.00005 0.00004 -0.00001 3.12763 D47 -1.10137 -0.00000 -0.00006 0.00000 -0.00005 -1.10142 D48 -0.01605 -0.00000 -0.00010 -0.00001 -0.00011 -0.01616 D49 3.13696 0.00000 -0.00009 0.00006 -0.00003 3.13693 D50 2.06584 0.00000 -0.00005 -0.00007 -0.00011 2.06572 D51 -1.06434 0.00000 -0.00004 0.00001 -0.00003 -1.06438 D52 -2.11248 -0.00000 -0.00008 -0.00005 -0.00013 -2.11262 D53 1.04052 0.00000 -0.00007 0.00002 -0.00005 1.04047 D54 1.02990 0.00000 0.00002 0.00008 0.00010 1.02999 D55 3.12333 0.00000 0.00003 0.00010 0.00013 3.12346 D56 -1.07441 0.00000 -0.00005 0.00009 0.00004 -1.07437 D57 -1.12942 -0.00000 0.00041 -0.00030 0.00011 -1.12931 D58 0.96401 -0.00000 0.00042 -0.00028 0.00014 0.96415 D59 3.04946 -0.00000 0.00035 -0.00030 0.00005 3.04951 D60 3.10330 -0.00000 0.00031 -0.00018 0.00012 3.10343 D61 -1.08645 -0.00000 0.00031 -0.00015 0.00016 -1.08629 D62 0.99900 -0.00000 0.00024 -0.00017 0.00006 0.99906 D63 2.32248 -0.00000 0.00003 0.00013 0.00016 2.32264 D64 -0.84242 0.00000 0.00046 -0.00022 0.00024 -0.84218 D65 -1.78787 0.00000 -0.00019 0.00036 0.00017 -1.78769 D66 1.33042 0.00001 0.00024 0.00001 0.00025 1.33067 D67 0.26996 0.00000 -0.00008 0.00024 0.00017 0.27013 D68 -2.89494 0.00001 0.00036 -0.00011 0.00024 -2.89470 D69 -0.01171 -0.00001 0.00021 -0.00038 -0.00017 -0.01188 D70 -3.13653 -0.00001 0.00003 -0.00018 -0.00015 -3.13668 D71 3.10601 0.00000 0.00021 -0.00008 0.00013 3.10615 D72 -0.01881 0.00000 0.00003 0.00012 0.00015 -0.01866 D73 2.86969 0.00001 0.00103 0.00039 0.00142 2.87110 D74 -0.27528 0.00001 0.00105 0.00038 0.00143 -0.27385 D75 -0.28957 0.00001 0.00122 0.00018 0.00140 -0.28817 D76 2.84865 0.00001 0.00124 0.00017 0.00141 2.85006 D77 3.12712 0.00000 0.00005 0.00003 0.00009 3.12721 D78 -0.03193 0.00000 0.00015 0.00002 0.00018 -0.03175 D79 -0.01115 0.00000 0.00003 0.00005 0.00008 -0.01108 D80 3.11298 0.00000 0.00013 0.00004 0.00017 3.11315 D81 -3.12902 -0.00000 -0.00005 -0.00001 -0.00007 -3.12909 D82 0.00547 -0.00000 -0.00005 -0.00001 -0.00006 0.00541 D83 0.00929 -0.00000 -0.00003 -0.00003 -0.00006 0.00923 D84 -3.13941 -0.00000 -0.00002 -0.00003 -0.00005 -3.13946 D85 0.00548 -0.00000 -0.00001 -0.00002 -0.00003 0.00545 D86 3.13793 -0.00000 0.00003 -0.00003 -0.00000 3.13793 D87 -3.11890 -0.00000 -0.00011 -0.00001 -0.00012 -3.11902 D88 0.01354 -0.00000 -0.00007 -0.00002 -0.00009 0.01345 D89 3.14134 -0.00000 -0.00002 -0.00004 -0.00006 3.14128 D90 0.00224 -0.00000 -0.00002 -0.00002 -0.00004 0.00220 D91 0.00886 -0.00000 -0.00006 -0.00003 -0.00009 0.00877 D92 -3.13024 -0.00000 -0.00006 -0.00001 -0.00007 -3.13031 D93 3.14001 0.00000 0.00002 0.00006 0.00008 3.14009 D94 0.00029 0.00000 0.00001 0.00003 0.00004 0.00033 D95 -0.00407 0.00000 0.00002 0.00004 0.00006 -0.00401 D96 3.13939 0.00000 0.00001 0.00001 0.00002 3.13942 D97 -0.00179 -0.00000 0.00001 -0.00002 -0.00001 -0.00180 D98 -3.13625 -0.00000 0.00000 -0.00002 -0.00002 -3.13627 D99 3.13793 0.00000 0.00001 0.00002 0.00003 3.13796 D100 0.00346 0.00000 0.00000 0.00002 0.00002 0.00348 D101 -3.13252 0.00000 -0.00002 0.00006 0.00004 -3.13247 D102 0.00799 0.00000 0.00004 0.00006 0.00011 0.00809 D103 -0.00161 -0.00000 -0.00002 -0.00001 -0.00003 -0.00164 D104 3.13890 0.00000 0.00003 -0.00001 0.00003 3.13893 D105 -0.00836 -0.00000 0.00004 -0.00010 -0.00006 -0.00842 D106 3.13280 -0.00000 0.00003 -0.00003 -0.00000 3.13280 D107 -3.13894 0.00000 0.00004 -0.00002 0.00002 -3.13892 D108 0.00222 0.00000 0.00004 0.00004 0.00008 0.00230 D109 -3.14122 -0.00000 0.00001 -0.00002 -0.00001 -3.14124 D110 0.00033 -0.00000 -0.00003 -0.00001 -0.00004 0.00030 D111 0.00146 -0.00000 -0.00005 -0.00003 -0.00008 0.00139 D112 -3.14016 -0.00000 -0.00008 -0.00001 -0.00010 -3.14026 D113 -3.14116 0.00000 0.00003 0.00002 0.00004 -3.14111 D114 -0.00035 0.00000 -0.00003 0.00003 0.00000 -0.00035 D115 0.00047 0.00000 0.00006 0.00000 0.00007 0.00054 D116 3.14128 0.00000 0.00001 0.00002 0.00002 3.14130 D117 0.00007 0.00000 -0.00005 0.00003 -0.00002 0.00005 D118 -3.14081 -0.00000 -0.00006 0.00001 -0.00005 -3.14086 D119 -3.14073 0.00000 0.00001 0.00001 0.00002 -3.14071 D120 0.00157 -0.00000 -0.00000 -0.00001 -0.00001 0.00156 D121 3.13970 -0.00000 -0.00001 0.00001 0.00001 3.13970 D122 -0.00147 -0.00000 -0.00000 -0.00005 -0.00005 -0.00152 D123 -0.00259 -0.00000 0.00001 0.00003 0.00004 -0.00256 D124 3.13942 -0.00000 0.00001 -0.00003 -0.00002 3.13940 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006081 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-7.906069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938797 8.047851 6.740275 2 9 0 -2.010653 10.799788 2.733933 3 9 0 2.406194 9.317089 -0.074580 4 8 0 1.115416 8.456363 4.466848 5 7 0 1.105700 11.280478 5.074043 6 7 0 2.087862 11.097123 5.996687 7 7 0 2.653390 12.752031 4.563287 8 7 0 -0.477311 7.368338 6.511602 9 7 0 3.723141 4.058296 11.974818 10 6 0 2.989214 11.997932 5.646582 11 6 0 1.466165 12.273405 4.232552 12 6 0 -0.102759 10.471640 5.096280 13 6 0 -0.040070 9.216146 4.168258 14 6 0 -1.337425 8.349640 4.391661 15 6 0 -1.382595 7.117295 3.465384 16 6 0 -1.448499 7.907169 5.831712 17 6 0 -2.154801 7.326584 8.098083 18 6 0 -0.847810 7.036430 7.803235 19 6 0 2.956026 4.564521 11.273258 20 6 0 0.133575 6.410892 8.707107 21 6 0 -0.086478 6.353188 10.092942 22 6 0 0.832291 5.748506 10.936315 23 6 0 2.005602 5.188753 10.407210 24 6 0 2.240971 5.248158 9.026229 25 6 0 1.313683 5.853885 8.190594 26 6 0 0.077857 9.645655 2.701470 27 6 0 1.199802 9.284535 1.948458 28 6 0 1.303945 9.685534 0.627327 29 6 0 0.334822 10.444090 -0.007134 30 6 0 -0.787895 10.812705 0.729050 31 6 0 -0.890489 10.411669 2.050158 32 1 0 3.912893 12.119005 6.191719 33 1 0 0.845279 12.611422 3.417794 34 1 0 0.960710 8.006943 5.317584 35 1 0 -2.199166 8.981003 4.169368 36 1 0 -2.699531 7.144236 9.010307 37 1 0 -0.975347 6.797847 10.523027 38 1 0 0.652342 5.713681 12.003430 39 1 0 3.146137 4.819073 8.615044 40 1 0 1.497513 5.892787 7.125372 41 1 0 1.982043 8.693845 2.402680 42 1 0 0.454667 10.737247 -1.041934 43 1 0 -1.580517 11.404758 0.289576 44 1 0 -0.948634 11.102261 4.824523 45 1 0 -0.231201 10.150046 6.128295 46 1 0 -0.514739 6.477244 3.629266 47 1 0 -2.284512 6.534243 3.662551 48 1 0 -1.397373 7.421680 2.417712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948271 0.000000 3 F 8.753408 5.440099 0.000000 4 O 4.666047 4.273984 4.799117 0.000000 5 N 5.439132 3.926682 5.661669 2.888668 0.000000 6 N 5.926068 5.247075 6.334836 3.203072 1.359975 7 N 7.625033 5.376903 5.776656 4.563708 2.195833 8 N 2.563774 5.328862 7.449163 2.810978 4.458401 9 N 9.364742 12.795236 13.212768 9.083657 10.326258 10 C 7.206984 5.909124 6.344961 4.176793 2.095273 11 C 6.599065 4.062717 5.307999 3.840277 1.350535 12 C 4.076834 3.054247 5.862221 2.437514 1.454334 13 C 4.047567 2.906614 4.898579 1.414770 2.528774 14 C 2.858576 3.033895 5.907449 2.456313 3.876121 15 C 3.743342 3.806603 5.632527 3.006009 5.109940 16 C 1.751076 4.275452 7.192414 2.956032 4.298512 17 C 1.725838 6.392029 9.568553 5.015634 5.950543 18 C 2.554424 6.419727 8.823260 4.123341 5.410789 19 C 8.211605 11.681888 12.315139 8.053663 9.325130 20 C 3.998441 7.716147 9.525167 4.809133 6.152808 21 C 4.716776 8.810772 10.880102 6.125424 7.133640 22 C 6.092195 10.043747 11.681257 7.019021 8.064968 23 C 6.787336 10.319554 11.272602 6.837953 8.146263 24 C 6.316159 9.406906 9.970367 5.687478 7.300513 25 C 5.000050 8.080119 9.027761 4.547361 6.261315 26 C 5.288206 2.386409 3.638071 2.368017 3.059119 27 C 6.451271 3.635929 2.355658 2.652410 3.709706 28 C 7.619121 4.082390 1.357711 4.035880 4.728258 29 C 7.873123 3.625082 2.359081 4.957509 5.206933 30 C 6.957415 2.348374 3.617305 4.811037 4.762718 31 C 5.637410 1.368558 4.071946 3.699631 3.726054 32 H 7.988796 6.984627 7.027616 4.920976 3.135708 33 H 6.795903 3.450512 5.048343 4.293950 2.140652 34 H 4.151130 4.827446 5.734225 0.974507 3.285782 35 H 2.833265 2.324648 6.271634 3.369005 4.126519 36 H 2.454957 7.295923 10.645416 6.076061 6.861666 37 H 4.441493 8.818015 11.405730 6.618102 7.356369 38 H 6.785678 10.903376 12.725521 8.033481 8.900066 39 H 7.139061 9.846263 9.812708 5.878881 7.645379 40 H 4.947065 7.461275 8.024392 3.712906 5.778294 41 H 6.591411 4.526184 2.589432 2.251272 3.820317 42 H 8.905685 4.509865 2.600209 5.998809 6.174473 43 H 7.397653 2.554581 4.514958 5.780198 5.488381 44 H 4.118284 2.364306 6.200236 3.374761 2.077092 45 H 3.482071 3.887198 6.791563 2.728066 2.043680 46 H 4.245143 4.660876 5.505911 2.697381 5.271078 47 H 3.491631 4.374038 6.611589 3.987600 6.001049 48 H 4.631698 3.447857 4.926583 3.403474 5.311477 6 7 8 9 10 6 N 0.000000 7 N 2.261233 0.000000 8 N 4.555117 6.525440 0.000000 9 N 9.378554 11.474153 7.645058 0.000000 10 C 1.321539 1.361974 5.847922 10.179540 0.000000 11 C 2.209596 1.322109 5.747247 11.511934 2.096437 12 C 2.449650 3.616714 3.431313 10.152969 3.491805 13 C 3.377768 4.462427 3.016096 10.085016 4.370393 14 C 4.675186 5.944502 2.489357 10.076172 5.796954 15 C 5.855817 7.017465 3.187789 10.384434 6.905864 16 C 4.765383 6.473567 1.302227 8.904911 6.038370 17 C 6.052522 8.065294 2.309250 7.762795 7.368327 18 C 5.326445 7.444714 1.384106 6.867676 6.632527 19 C 8.442204 10.590119 6.505579 1.156251 9.322884 20 C 5.755552 7.983154 2.471868 5.394221 6.981153 21 C 6.634153 8.889834 3.742897 4.829201 7.816209 22 C 7.388105 9.642679 4.890501 3.506039 8.466931 23 C 7.373487 9.579887 5.107956 2.585588 8.366360 24 C 6.588775 8.740483 4.267033 3.508102 7.585600 25 C 5.736213 7.908009 2.884484 4.832181 6.857749 26 C 4.123753 4.444019 4.473420 11.423732 4.762657 27 C 4.523525 4.579713 5.225591 11.584848 4.923479 28 C 5.606883 5.168770 6.570157 12.895110 5.777564 29 C 6.288518 5.620595 7.253532 13.993793 6.436205 30 C 6.008234 5.504980 6.737806 13.872231 6.312959 31 C 4.991544 4.934794 5.416370 12.655031 5.522916 32 H 2.100719 2.153802 6.476500 9.922462 1.079359 33 H 3.238488 2.145038 6.229833 12.436266 3.152828 34 H 3.358700 5.094113 1.975196 8.218370 4.488993 35 H 5.118170 6.158175 3.324384 10.965027 6.180883 36 H 6.901185 8.937400 3.351419 7.717646 8.199685 37 H 6.953760 9.172706 4.082283 5.629265 8.157104 38 H 8.192871 10.435435 5.845869 3.488685 9.239172 39 H 6.884015 8.921399 4.904345 3.492820 7.769969 40 H 5.357944 7.412798 2.540453 5.642331 6.456376 41 H 4.324792 4.646268 4.968765 10.777084 4.738596 42 H 7.234571 6.349192 8.323103 14.990902 7.262886 43 H 6.791374 6.164878 7.498223 14.786621 7.066245 44 H 3.254889 3.970462 4.124386 11.071117 4.121245 45 H 2.508451 4.188130 2.818758 9.323522 3.744035 46 H 5.807022 7.091008 3.017169 9.667428 6.842898 47 H 6.736893 7.990938 3.475454 10.550639 7.848597 48 H 6.202000 7.030278 4.196342 11.352104 7.114059 11 12 13 14 15 11 C 0.000000 12 C 2.540454 0.000000 13 C 3.408769 1.562504 0.000000 14 C 4.825076 2.554168 1.576031 0.000000 15 C 5.940492 3.943276 2.588741 1.542304 0.000000 16 C 5.487858 2.988040 2.542473 1.510584 2.495546 17 C 7.247397 4.807606 4.846241 3.930943 4.701276 18 C 6.747604 4.436595 4.314703 3.688236 4.371439 19 C 10.546000 9.077735 9.005289 8.950823 9.289950 20 C 7.494431 5.439081 5.338610 4.954358 5.502130 21 C 8.473714 6.475225 6.580316 6.168897 6.796197 22 C 9.376382 7.568905 7.654550 7.369265 7.911644 23 C 9.413271 7.782034 7.702544 7.573234 7.961664 24 C 8.540126 6.944230 6.674426 6.625959 6.895426 25 C 7.543182 5.736266 5.414484 5.262040 5.585135 26 C 3.343155 2.539683 1.532923 2.557230 3.018127 27 C 3.771124 3.607585 2.543516 3.644282 3.696860 28 C 4.440838 4.750613 3.816399 4.788701 4.676315 29 C 4.754079 5.122213 4.368328 5.150973 5.106415 30 C 4.414630 4.433784 3.864764 4.447852 4.636512 31 C 3.712509 3.146899 2.576594 3.151880 3.619107 32 H 3.138257 4.476524 5.305365 6.709260 7.777673 33 H 1.078696 2.880063 3.588167 4.886246 5.928838 34 H 4.431194 2.693450 1.945426 2.501240 3.116600 35 H 4.927327 2.734243 2.171863 1.091161 2.153089 36 H 8.154038 5.756253 5.900083 4.963892 5.699229 37 H 8.689809 6.611184 6.863381 6.335047 7.076597 38 H 10.201903 8.421227 8.610262 8.297378 8.888719 39 H 8.808837 7.408680 7.018552 7.099592 7.232581 40 H 7.005832 5.257755 4.706740 4.641787 4.815595 41 H 4.053124 3.842191 2.734777 3.885021 3.864665 42 H 5.585975 6.169193 5.450195 6.199695 6.065930 43 H 5.058051 5.114575 4.712449 5.120541 5.339220 44 H 2.748320 1.089513 2.193992 2.813441 4.232674 45 H 3.314143 1.088565 2.179551 2.735159 4.196949 46 H 6.154951 4.275167 2.831503 2.182642 1.090732 47 H 6.879714 4.724269 3.533535 2.173532 1.091915 48 H 5.918845 4.260635 2.850753 2.182012 1.091093 16 17 18 19 20 16 C 0.000000 17 C 2.443846 0.000000 18 C 2.237391 1.370894 0.000000 19 C 7.757806 6.620519 5.711441 0.000000 20 C 3.606897 2.538911 1.473567 4.237976 0.000000 21 C 4.735825 3.033961 2.507828 3.721466 1.404383 22 C 5.993230 4.412325 3.781227 2.454710 2.428235 23 C 6.344745 5.216450 4.282120 1.429339 2.808640 24 C 5.557650 4.950164 3.772824 2.455158 2.427943 25 C 4.172524 3.769322 2.494095 3.723246 1.403459 26 C 3.892365 6.283811 5.804561 10.371949 6.821618 27 C 4.897989 7.273570 6.597356 10.597865 7.421186 28 C 6.150134 8.563864 7.946160 11.928537 8.796357 29 C 6.611226 9.033914 8.603059 12.987966 9.604436 30 C 5.908950 8.265841 8.019223 12.815501 9.158300 31 C 4.569906 6.906057 6.670229 11.578013 7.833894 32 H 6.827422 7.963570 7.147996 9.154663 7.293351 33 H 5.763542 7.670405 7.292406 11.441861 8.181071 34 H 2.465475 4.230895 3.223523 7.162514 3.836717 35 H 2.116603 4.263082 4.337340 9.825811 5.712988 36 H 3.500088 1.078023 2.213033 6.615224 2.942144 37 H 4.843853 2.747914 2.733214 4.583261 2.162639 38 H 6.878592 5.072795 4.652070 2.675944 3.408954 39 H 6.196286 5.886833 4.639754 2.677132 3.408503 40 H 3.796088 4.042442 2.695915 4.593093 2.151894 41 H 4.913830 7.170808 6.318313 9.832960 6.955178 42 H 7.673225 10.098607 9.676235 14.000832 10.670720 43 H 6.554832 8.828028 8.722054 13.711686 9.936380 44 H 3.387167 5.140697 5.041217 9.978707 6.185028 45 H 2.569100 3.943633 3.588905 8.235724 4.556820 46 H 2.786998 4.835442 4.224410 8.610187 5.119490 47 H 2.699834 4.507612 4.411527 9.448063 5.595526 48 H 3.448725 5.731435 5.427181 10.273077 6.551487 21 22 23 24 25 21 C 0.000000 22 C 1.386022 0.000000 23 C 2.414845 1.403543 0.000000 24 C 2.788546 2.425522 1.402155 0.000000 25 C 2.414266 2.789592 2.415479 1.387463 0.000000 26 C 8.093281 9.141642 9.108162 8.001226 6.784930 27 C 8.750996 9.665410 9.432668 8.214086 7.123665 28 C 10.130927 11.045265 10.787005 9.545149 8.478482 29 C 10.905251 11.918685 11.784253 10.593996 9.446211 30 C 10.395275 11.509100 11.536865 10.439415 9.202238 31 C 9.044560 10.182183 10.271636 9.226779 7.958438 32 H 8.028646 8.519657 8.332857 7.618287 7.071289 33 H 9.197351 10.179781 10.261301 9.360564 8.286335 34 H 5.160964 6.056993 5.910862 4.796249 3.607553 35 H 6.815980 8.088902 8.424483 7.565583 6.187830 36 H 2.936988 4.258090 5.283325 5.291873 4.294510 37 H 1.082951 2.130605 3.389492 3.871259 3.401613 38 H 2.145878 1.082741 2.157494 3.406491 3.872305 39 H 3.871368 3.406762 2.156233 1.082826 2.146830 40 H 3.395212 3.871256 3.394742 2.140451 1.081668 41 H 8.300456 9.100542 8.738347 7.470689 6.481668 42 H 11.979077 12.981086 12.816945 11.605554 10.479729 43 H 11.129083 12.295035 12.404253 11.350621 10.080411 44 H 7.145155 8.317956 8.652368 7.880256 6.632795 45 H 5.491402 6.604667 6.922920 6.207911 5.009666 46 H 6.479035 7.465823 7.345260 6.183186 4.953526 47 H 6.798092 7.952326 8.105914 7.134637 5.823493 48 H 7.859342 8.963119 8.966508 7.850747 6.567646 26 27 28 29 30 26 C 0.000000 27 C 1.398640 0.000000 28 C 2.409762 1.384570 0.000000 29 C 2.835500 2.432508 1.384611 0.000000 30 C 2.449892 2.788046 2.378373 1.392242 0.000000 31 C 1.395951 2.376992 2.714270 2.394763 1.384443 32 H 5.745155 5.779303 6.609906 7.350763 7.324247 33 H 3.146082 3.654150 4.069140 4.085098 3.623809 34 H 3.210742 3.611152 4.993395 5.889316 5.655490 35 H 2.789502 4.071555 5.031323 5.099499 4.145191 36 H 7.332967 8.345980 9.631219 10.070282 9.256956 37 H 8.390233 9.189022 10.557405 11.220335 10.586606 38 H 10.115183 10.684249 12.067143 12.912445 12.457367 39 H 8.226822 8.256631 9.533087 10.671751 10.657821 40 H 5.972467 6.196211 7.526420 8.540425 8.386992 41 H 2.149684 1.080340 2.143629 3.403513 3.868225 42 H 3.917478 3.407058 2.147977 1.082181 2.164726 43 H 3.414949 3.870066 3.374897 2.163203 1.082550 44 H 2.771776 4.023886 4.969677 5.042357 4.108842 45 H 3.477508 4.501990 5.730017 6.168495 5.468169 46 H 3.354222 3.694003 4.755248 5.448030 5.223226 47 H 4.023102 4.758432 5.658644 5.967781 5.399123 48 H 2.683820 3.230441 3.953181 4.244449 3.836938 31 32 33 34 35 31 C 0.000000 32 H 6.568106 0.000000 33 H 3.118050 4.165020 0.000000 34 H 4.459341 5.136979 4.982345 0.000000 35 H 2.872367 7.161999 4.797234 3.500287 0.000000 36 H 7.898887 8.741677 8.586734 5.270468 5.201804 37 H 9.211755 8.424360 9.359310 5.683913 6.828828 38 H 11.113912 9.243124 11.014954 7.074933 8.954274 39 H 9.522038 7.729775 9.645002 5.080536 8.102960 40 H 7.202823 6.743260 7.701403 2.833004 5.651591 41 H 3.365506 5.460469 4.203582 3.164114 4.548203 42 H 3.387695 8.135990 4.853276 6.939317 6.106136 43 H 2.135887 8.094628 4.138390 6.579046 4.616286 44 H 2.859616 5.151451 2.733968 3.670109 2.548095 45 H 4.139361 4.588500 3.816281 2.582788 3.012797 46 H 4.256110 7.615744 6.286694 2.714286 3.065586 47 H 4.424652 8.717459 6.840147 3.929306 2.500157 48 H 3.054843 8.031620 5.741348 3.783166 2.478439 36 37 38 39 40 36 H 0.000000 37 H 2.319724 0.000000 38 H 4.715965 2.452831 0.000000 39 H 6.303526 4.954046 4.301220 0.000000 40 H 4.768048 4.298631 4.953972 2.467781 0.000000 41 H 8.244946 8.847655 10.140211 7.413666 5.512215 42 H 11.131318 12.300900 13.980587 11.641565 9.553074 43 H 9.770127 11.238923 13.213190 11.620066 9.305064 44 H 6.020995 7.141543 9.117928 8.403193 6.198078 45 H 4.840820 5.577156 7.414796 6.783038 4.701795 46 H 5.845835 6.916566 8.489507 6.403868 4.075967 47 H 5.398409 6.989244 8.880805 7.547247 5.167815 48 H 6.725689 8.140234 9.950104 8.113197 5.734103 41 42 43 44 45 41 H 0.000000 42 H 4.286460 0.000000 43 H 4.950363 2.521996 0.000000 44 H 4.500518 6.042997 4.588739 0.000000 45 H 4.571561 7.226853 6.122548 1.766704 0.000000 46 H 3.556930 6.395897 6.047298 4.796633 4.451406 47 H 4.945163 6.877538 5.966112 4.899136 4.834255 48 H 3.610966 5.137333 4.519670 4.420496 4.751038 46 47 48 46 H 0.000000 47 H 1.771003 0.000000 48 H 1.771684 1.767536 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): 0.2262891 0.0706440 0.0648581 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 3101.1212189459 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.000789 -0.000250 0.000432 Rot= 1.000000 0.000013 -0.000012 0.000018 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1110 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2974 2765. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613910 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000011260 -0.000006006 0.000005531 2 9 0.000005063 0.000001453 -0.000004698 3 9 0.000010638 -0.000000661 -0.000006829 4 8 0.000002618 -0.000003880 -0.000027000 5 7 -0.000025844 0.000024801 0.000000142 6 7 0.000013100 0.000007721 -0.000002249 7 7 0.000007826 0.000004516 0.000002272 8 7 -0.000034210 0.000009079 -0.000002800 9 7 -0.000008307 0.000005060 -0.000010758 10 6 0.000000510 -0.000007602 0.000010747 11 6 -0.000004277 -0.000027422 0.000009844 12 6 -0.000005243 -0.000027929 -0.000008151 13 6 -0.000016934 0.000019640 -0.000012078 14 6 0.000013658 -0.000001472 0.000005576 15 6 -0.000004562 0.000001873 0.000005008 16 6 0.000056052 -0.000018169 -0.000004247 17 6 -0.000002181 0.000004525 -0.000009607 18 6 0.000006069 -0.000010997 0.000019253 19 6 0.000017470 -0.000010707 0.000022053 20 6 0.000005786 -0.000000737 -0.000006054 21 6 0.000003854 -0.000007623 -0.000017247 22 6 0.000010544 -0.000003863 -0.000015087 23 6 -0.000005246 0.000002275 -0.000003372 24 6 -0.000009605 0.000003783 0.000010647 25 6 -0.000015478 0.000012423 0.000007942 26 6 -0.000002234 -0.000006198 0.000008370 27 6 0.000010282 -0.000003526 -0.000005944 28 6 -0.000023803 0.000004751 0.000020507 29 6 0.000017435 0.000001769 -0.000010858 30 6 0.000001076 -0.000000447 0.000002944 31 6 -0.000010739 -0.000001379 0.000009303 32 1 0.000002089 0.000005670 0.000000864 33 1 -0.000003433 0.000006403 -0.000001496 34 1 -0.000007634 0.000007010 0.000010537 35 1 0.000004920 0.000013095 -0.000003735 36 1 0.000000859 0.000000678 0.000000756 37 1 -0.000003055 -0.000001420 0.000000162 38 1 0.000003386 -0.000002856 -0.000000702 39 1 0.000000072 0.000000417 0.000003185 40 1 0.000000299 -0.000000430 -0.000001793 41 1 0.000000657 0.000002048 -0.000001001 42 1 -0.000002236 0.000000932 0.000002931 43 1 -0.000001692 0.000000456 -0.000000741 44 1 -0.000005075 0.000007993 -0.000005736 45 1 0.000007537 0.000000033 0.000007371 46 1 0.000003154 0.000002540 0.000000178 47 1 -0.000002840 -0.000007307 -0.000002043 48 1 0.000000936 -0.000000317 -0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056052 RMS 0.000010743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033482 RMS 0.000006219 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= -7.77D-08 DEPred=-7.91D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.17D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00234 0.00279 0.00464 0.00735 Eigenvalues --- 0.00872 0.01012 0.01262 0.01515 0.01573 Eigenvalues --- 0.01761 0.01831 0.01929 0.02034 0.02055 Eigenvalues --- 0.02114 0.02121 0.02140 0.02155 0.02158 Eigenvalues --- 0.02160 0.02187 0.02193 0.02198 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02279 0.02283 Eigenvalues --- 0.02318 0.02413 0.02463 0.02495 0.02859 Eigenvalues --- 0.03832 0.04367 0.04551 0.05035 0.05421 Eigenvalues --- 0.05505 0.05579 0.05738 0.05981 0.06306 Eigenvalues --- 0.06874 0.08185 0.08608 0.09718 0.12843 Eigenvalues --- 0.15567 0.15837 0.15896 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16019 0.16073 0.16122 0.16631 0.17829 Eigenvalues --- 0.18390 0.19290 0.20486 0.22037 0.22308 Eigenvalues --- 0.22355 0.22843 0.23000 0.23551 0.23636 Eigenvalues --- 0.24279 0.24423 0.24757 0.24936 0.24995 Eigenvalues --- 0.25012 0.25087 0.25218 0.25756 0.26214 Eigenvalues --- 0.26871 0.27071 0.28309 0.28725 0.29229 Eigenvalues --- 0.30094 0.32064 0.33545 0.34570 0.34714 Eigenvalues --- 0.34762 0.34812 0.35017 0.35151 0.35534 Eigenvalues --- 0.35634 0.35642 0.35652 0.35686 0.35750 Eigenvalues --- 0.35806 0.35991 0.36130 0.36242 0.36643 Eigenvalues --- 0.37438 0.37733 0.41316 0.41583 0.42163 Eigenvalues --- 0.42468 0.42860 0.44064 0.45196 0.46051 Eigenvalues --- 0.46232 0.46390 0.46709 0.47016 0.47174 Eigenvalues --- 0.48013 0.48267 0.48807 0.49324 0.50911 Eigenvalues --- 0.51317 0.52692 0.53421 0.53906 0.59424 Eigenvalues --- 0.63705 0.68200 1.31922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.31165083D-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: 1.93751 -0.65108 -0.02775 -0.24256 -0.12850 RFO-DIIS coefs: 0.04454 0.06784 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00147423 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000143 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 3.30905 0.00001 0.00005 0.00003 0.00009 3.30914 R2 3.26136 -0.00001 -0.00005 0.00000 -0.00005 3.26131 R3 2.58620 -0.00001 -0.00002 0.00000 -0.00002 2.58618 R4 2.56570 0.00001 0.00002 -0.00004 -0.00002 2.56568 R5 2.67353 -0.00001 0.00008 -0.00009 -0.00001 2.67352 R6 1.84155 0.00001 0.00005 -0.00004 0.00001 1.84156 R7 2.56998 0.00002 -0.00003 0.00004 0.00001 2.56999 R8 2.55214 -0.00001 0.00001 -0.00001 0.00001 2.55215 R9 2.74829 0.00000 0.00007 -0.00004 0.00003 2.74833 R10 2.49735 -0.00001 -0.00004 0.00001 -0.00003 2.49732 R11 2.57376 -0.00000 0.00007 -0.00002 0.00005 2.57380 R12 2.49842 0.00001 -0.00002 0.00001 -0.00001 2.49841 R13 2.46085 -0.00002 -0.00000 -0.00003 -0.00003 2.46082 R14 2.61558 0.00001 0.00001 0.00001 0.00002 2.61561 R15 2.18500 -0.00001 0.00004 -0.00003 0.00002 2.18502 R16 2.03969 0.00000 -0.00002 0.00002 -0.00000 2.03969 R17 2.03844 0.00001 -0.00002 0.00002 -0.00000 2.03844 R18 2.95270 -0.00000 -0.00003 0.00002 -0.00000 2.95270 R19 2.05888 0.00001 -0.00003 0.00003 -0.00000 2.05888 R20 2.05709 0.00001 -0.00003 0.00002 -0.00001 2.05708 R21 2.97827 -0.00002 0.00014 -0.00007 0.00007 2.97833 R22 2.89681 -0.00001 -0.00007 0.00001 -0.00006 2.89674 R23 2.91453 -0.00000 -0.00002 -0.00000 -0.00002 2.91451 R24 2.85459 0.00001 -0.00004 0.00005 0.00001 2.85460 R25 2.06199 0.00000 -0.00003 0.00002 -0.00002 2.06198 R26 2.06118 0.00000 -0.00001 0.00000 -0.00001 2.06118 R27 2.06342 0.00001 0.00000 0.00001 0.00001 2.06344 R28 2.06187 0.00000 -0.00002 0.00002 -0.00001 2.06186 R29 2.59061 -0.00000 0.00002 -0.00001 0.00001 2.59062 R30 2.03717 0.00000 -0.00001 0.00001 -0.00001 2.03716 R31 2.78464 -0.00001 0.00004 -0.00003 0.00001 2.78465 R32 2.70106 0.00002 -0.00006 0.00004 -0.00001 2.70104 R33 2.65390 -0.00001 0.00004 -0.00003 0.00001 2.65391 R34 2.65215 -0.00002 0.00003 -0.00003 -0.00000 2.65215 R35 2.61920 0.00000 0.00002 -0.00002 0.00001 2.61921 R36 2.04648 0.00000 -0.00003 0.00002 -0.00001 2.04647 R37 2.65231 -0.00002 0.00001 -0.00002 -0.00001 2.65230 R38 2.04608 -0.00000 -0.00002 0.00001 -0.00001 2.04607 R39 2.64969 -0.00001 0.00001 -0.00002 -0.00001 2.64968 R40 2.62192 0.00001 0.00003 -0.00001 0.00002 2.62195 R41 2.04624 -0.00000 -0.00002 0.00001 -0.00001 2.04623 R42 2.04406 0.00000 -0.00002 0.00001 -0.00001 2.04404 R43 2.64305 0.00000 0.00000 0.00001 0.00001 2.64306 R44 2.63796 0.00000 -0.00006 0.00003 -0.00003 2.63793 R45 2.61646 -0.00001 -0.00002 0.00000 -0.00002 2.61644 R46 2.04155 -0.00000 0.00002 -0.00001 0.00001 2.04156 R47 2.61653 -0.00001 0.00004 -0.00001 0.00003 2.61656 R48 2.63096 0.00001 -0.00004 0.00001 -0.00003 2.63093 R49 2.04503 -0.00000 0.00002 -0.00001 0.00001 2.04503 R50 2.61622 0.00000 0.00003 -0.00001 0.00003 2.61625 R51 2.04572 0.00000 -0.00001 0.00001 -0.00000 2.04572 A1 1.55882 0.00000 -0.00007 0.00005 -0.00002 1.55880 A2 1.87786 -0.00002 0.00007 -0.00014 -0.00007 1.87779 A3 1.90613 -0.00001 0.00009 -0.00009 -0.00000 1.90612 A4 2.11150 0.00000 -0.00013 0.00005 -0.00008 2.11142 A5 2.26556 0.00001 0.00004 0.00004 0.00008 2.26564 A6 1.79357 0.00001 -0.00014 0.00014 -0.00000 1.79357 A7 1.79256 0.00000 -0.00013 0.00011 -0.00003 1.79253 A8 1.96796 0.00001 -0.00000 0.00004 0.00004 1.96800 A9 2.00419 -0.00001 0.00017 -0.00015 0.00002 2.00420 A10 2.12508 0.00001 -0.00007 0.00009 0.00002 2.12510 A11 2.15390 -0.00000 -0.00010 0.00005 -0.00004 2.15386 A12 1.92833 0.00000 0.00002 -0.00000 0.00002 1.92835 A13 2.15003 0.00000 -0.00009 0.00002 -0.00007 2.14995 A14 2.20480 -0.00000 0.00007 -0.00001 0.00005 2.20485 A15 1.98719 0.00001 -0.00001 0.00002 0.00001 1.98720 A16 1.89589 -0.00000 -0.00000 0.00002 0.00002 1.89591 A17 1.85130 -0.00001 -0.00000 -0.00007 -0.00007 1.85124 A18 1.92633 -0.00000 0.00004 -0.00003 0.00001 1.92633 A19 1.90756 0.00000 -0.00001 0.00003 0.00002 1.90758 A20 1.89216 0.00000 -0.00002 0.00003 0.00000 1.89217 A21 1.91658 0.00001 -0.00002 0.00006 0.00004 1.91662 A22 1.92531 -0.00000 0.00002 -0.00009 -0.00007 1.92524 A23 1.86459 -0.00001 0.00009 -0.00010 -0.00001 1.86458 A24 1.90134 -0.00001 -0.00006 0.00004 -0.00003 1.90131 A25 1.92438 0.00001 -0.00006 0.00008 0.00002 1.92439 A26 1.93158 0.00001 0.00005 0.00001 0.00006 1.93164 A27 1.95874 0.00000 0.00003 -0.00003 -0.00000 1.95874 A28 1.93553 0.00001 -0.00021 0.00017 -0.00004 1.93550 A29 1.87874 -0.00001 0.00013 -0.00013 0.00000 1.87874 A30 1.91382 -0.00001 0.00007 -0.00002 0.00006 1.91388 A31 1.89320 0.00001 -0.00001 0.00000 -0.00000 1.89320 A32 1.88139 0.00000 -0.00002 0.00001 -0.00002 1.88137 A33 1.93407 -0.00001 0.00017 -0.00011 0.00007 1.93414 A34 1.92027 0.00001 -0.00010 0.00008 -0.00002 1.92025 A35 1.93282 0.00000 -0.00008 0.00003 -0.00005 1.93277 A36 1.89309 -0.00000 0.00000 0.00001 0.00001 1.89310 A37 1.89521 0.00000 0.00005 -0.00003 0.00003 1.89523 A38 1.88721 -0.00000 -0.00004 0.00002 -0.00003 1.88718 A39 1.97912 -0.00001 0.00004 -0.00006 -0.00002 1.97910 A40 2.13374 -0.00002 -0.00012 -0.00004 -0.00017 2.13357 A41 2.17012 0.00003 0.00009 0.00010 0.00019 2.17031 A42 1.93086 -0.00000 0.00010 -0.00005 0.00005 1.93092 A43 2.10238 0.00000 -0.00009 0.00004 -0.00005 2.10233 A44 2.24971 -0.00000 -0.00001 0.00001 -0.00000 2.24971 A45 1.98795 -0.00001 -0.00007 0.00002 -0.00005 1.98789 A46 2.08971 -0.00000 0.00004 -0.00003 0.00002 2.08972 A47 2.20541 0.00001 0.00003 0.00001 0.00004 2.20545 A48 2.11575 0.00000 0.00003 0.00001 0.00003 2.11578 A49 2.09756 0.00000 0.00002 0.00000 0.00002 2.09758 A50 2.06987 -0.00001 -0.00005 -0.00001 -0.00006 2.06982 A51 2.11123 0.00000 0.00003 0.00000 0.00003 2.11126 A52 2.09860 -0.00000 0.00003 -0.00000 0.00003 2.09863 A53 2.07323 -0.00000 -0.00006 0.00000 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3.12197 D42 3.09900 0.00001 -0.00022 0.00019 -0.00003 3.09897 D43 -1.03705 0.00000 -0.00025 0.00027 0.00002 -1.03704 D44 1.01708 0.00000 -0.00032 0.00029 -0.00003 1.01705 D45 0.98050 -0.00000 -0.00013 0.00006 -0.00007 0.98043 D46 3.12763 -0.00001 -0.00016 0.00014 -0.00002 3.12761 D47 -1.10142 -0.00000 -0.00023 0.00016 -0.00006 -1.10149 D48 -0.01616 -0.00000 -0.00032 0.00024 -0.00008 -0.01625 D49 3.13693 -0.00000 -0.00019 0.00018 -0.00002 3.13691 D50 2.06572 0.00000 -0.00034 0.00030 -0.00004 2.06568 D51 -1.06438 0.00000 -0.00021 0.00023 0.00003 -1.06435 D52 -2.11262 0.00000 -0.00043 0.00040 -0.00002 -2.11264 D53 1.04047 0.00000 -0.00030 0.00034 0.00004 1.04051 D54 1.02999 0.00000 0.00011 -0.00009 0.00001 1.03001 D55 3.12346 0.00000 0.00015 -0.00010 0.00005 3.12351 D56 -1.07437 0.00001 -0.00002 -0.00001 -0.00003 -1.07440 D57 -1.12931 -0.00000 0.00029 -0.00028 0.00002 -1.12930 D58 0.96415 -0.00000 0.00034 -0.00028 0.00006 0.96421 D59 3.04951 -0.00000 0.00017 -0.00019 -0.00002 3.04949 D60 3.10343 -0.00000 0.00029 -0.00027 0.00001 3.10344 D61 -1.08629 -0.00000 0.00033 -0.00028 0.00005 -1.08624 D62 0.99906 -0.00000 0.00016 -0.00019 -0.00003 0.99903 D63 2.32264 0.00000 0.00048 0.00000 0.00048 2.32312 D64 -0.84218 -0.00000 0.00062 -0.00029 0.00033 -0.84185 D65 -1.78769 0.00000 0.00043 0.00007 0.00049 -1.78720 D66 1.33067 0.00000 0.00057 -0.00023 0.00035 1.33101 D67 0.27013 0.00001 0.00045 0.00006 0.00051 0.27064 D68 -2.89470 0.00000 0.00059 -0.00023 0.00036 -2.89434 D69 -0.01188 0.00000 0.00009 0.00003 0.00012 -0.01176 D70 -3.13668 0.00000 -0.00007 0.00008 0.00001 -3.13667 D71 3.10615 0.00000 0.00030 -0.00003 0.00027 3.10642 D72 -0.01866 0.00000 0.00014 0.00002 0.00016 -0.01849 D73 2.87110 0.00001 0.00181 0.00018 0.00199 2.87309 D74 -0.27385 0.00001 0.00186 0.00015 0.00200 -0.27185 D75 -0.28817 0.00001 0.00198 0.00013 0.00211 -0.28606 D76 2.85006 0.00001 0.00202 0.00010 0.00212 2.85218 D77 3.12721 0.00000 0.00014 -0.00002 0.00012 3.12733 D78 -0.03175 0.00000 0.00028 -0.00005 0.00024 -0.03151 D79 -0.01108 0.00000 0.00010 0.00001 0.00011 -0.01097 D80 3.11315 0.00000 0.00024 -0.00001 0.00023 3.11338 D81 -3.12909 -0.00000 -0.00012 0.00002 -0.00010 -3.12919 D82 0.00541 -0.00000 -0.00011 0.00001 -0.00009 0.00531 D83 0.00923 -0.00000 -0.00007 -0.00002 -0.00009 0.00914 D84 -3.13946 -0.00000 -0.00006 -0.00002 -0.00008 -3.13954 D85 0.00545 -0.00000 -0.00003 -0.00002 -0.00005 0.00540 D86 3.13793 -0.00000 0.00001 -0.00000 0.00000 3.13793 D87 -3.11902 -0.00000 -0.00018 0.00001 -0.00017 -3.11919 D88 0.01345 -0.00000 -0.00013 0.00002 -0.00011 0.01334 D89 3.14128 0.00000 -0.00008 0.00006 -0.00002 3.14126 D90 0.00220 -0.00000 -0.00005 0.00002 -0.00003 0.00217 D91 0.00877 -0.00000 -0.00013 0.00005 -0.00008 0.00870 D92 -3.13031 -0.00000 -0.00009 0.00001 -0.00009 -3.13040 D93 3.14009 0.00000 0.00011 -0.00006 0.00004 3.14014 D94 0.00033 0.00000 0.00006 -0.00004 0.00002 0.00036 D95 -0.00401 0.00000 0.00007 -0.00002 0.00005 -0.00396 D96 3.13942 0.00000 0.00003 0.00000 0.00003 3.13944 D97 -0.00180 0.00000 -0.00001 0.00002 0.00001 -0.00179 D98 -3.13627 0.00000 -0.00002 0.00002 0.00000 -3.13627 D99 3.13796 0.00000 0.00003 -0.00000 0.00003 3.13799 D100 0.00348 0.00000 0.00002 0.00000 0.00002 0.00350 D101 -3.13247 0.00000 0.00005 0.00001 0.00006 -3.13241 D102 0.00809 0.00000 0.00017 -0.00007 0.00011 0.00820 D103 -0.00164 0.00000 -0.00007 0.00007 -0.00000 -0.00164 D104 3.13893 0.00000 0.00005 -0.00000 0.00005 3.13897 D105 -0.00842 0.00000 -0.00010 0.00008 -0.00002 -0.00844 D106 3.13280 -0.00000 0.00003 -0.00006 -0.00003 3.13276 D107 -3.13892 0.00000 0.00003 0.00002 0.00004 -3.13887 D108 0.00230 -0.00000 0.00015 -0.00012 0.00003 0.00233 D109 -3.14124 -0.00000 -0.00001 -0.00002 -0.00003 -3.14126 D110 0.00030 0.00000 -0.00007 0.00005 -0.00003 0.00027 D111 0.00139 0.00000 -0.00013 0.00006 -0.00007 0.00131 D112 -3.14026 0.00000 -0.00020 0.00012 -0.00008 -3.14034 D113 -3.14111 -0.00000 0.00008 -0.00005 0.00003 -3.14109 D114 -0.00035 0.00000 -0.00002 0.00004 0.00002 -0.00033 D115 0.00054 -0.00000 0.00014 -0.00011 0.00003 0.00057 D116 3.14130 -0.00000 0.00005 -0.00003 0.00002 3.14132 D117 0.00005 0.00000 -0.00006 0.00006 0.00000 0.00005 D118 -3.14086 0.00000 -0.00011 0.00008 -0.00003 -3.14089 D119 -3.14071 -0.00000 0.00003 -0.00003 0.00001 -3.14070 D120 0.00156 -0.00000 -0.00001 -0.00001 -0.00002 0.00154 D121 3.13970 -0.00000 0.00004 -0.00008 -0.00005 3.13966 D122 -0.00152 0.00000 -0.00009 0.00006 -0.00003 -0.00155 D123 -0.00256 -0.00000 0.00008 -0.00009 -0.00002 -0.00257 D124 3.13940 0.00000 -0.00004 0.00004 -0.00000 3.13940 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009238 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-5.815014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939011 8.047614 6.740153 2 9 0 -2.010742 10.800161 2.733952 3 9 0 2.405623 9.316828 -0.075010 4 8 0 1.115083 8.456010 4.466342 5 7 0 1.106203 11.279832 5.074194 6 7 0 2.088134 11.095731 5.996944 7 7 0 2.654873 12.750516 4.563850 8 7 0 -0.477369 7.368583 6.511642 9 7 0 3.723754 4.059772 11.975146 10 6 0 2.990060 11.996048 5.647116 11 6 0 1.467424 12.272629 4.232868 12 6 0 -0.102625 10.471502 5.096084 13 6 0 -0.040282 9.216058 4.167977 14 6 0 -1.337758 8.349727 4.391607 15 6 0 -1.383329 7.117462 3.465262 16 6 0 -1.448574 7.907253 5.831681 17 6 0 -2.154943 7.326541 8.097991 18 6 0 -0.847889 7.036542 7.803249 19 6 0 2.956497 4.565720 11.273525 20 6 0 0.133559 6.411182 8.707188 21 6 0 -0.087659 6.351257 10.092748 22 6 0 0.831267 5.746873 10.936173 23 6 0 2.005911 5.189603 10.407416 24 6 0 2.242418 5.251143 9.026729 25 6 0 1.314961 5.856576 8.191050 26 6 0 0.077522 9.645605 2.701223 27 6 0 1.199342 9.284339 1.948086 28 6 0 1.303485 9.685401 0.626983 29 6 0 0.334415 10.444164 -0.007343 30 6 0 -0.788164 10.812923 0.728953 31 6 0 -0.890730 10.411838 2.050065 32 1 0 3.913732 12.116512 6.192396 33 1 0 0.846777 12.611149 3.418139 34 1 0 0.960544 8.006992 5.317329 35 1 0 -2.199440 8.981238 4.169546 36 1 0 -2.699673 7.144294 9.010230 37 1 0 -0.977647 6.793839 10.522643 38 1 0 0.650370 5.710338 12.003063 39 1 0 3.148585 4.823961 8.615790 40 1 0 1.499699 5.897117 7.126052 41 1 0 1.981509 8.693429 2.402165 42 1 0 0.454204 10.737375 -1.042138 43 1 0 -1.580695 11.405157 0.289563 44 1 0 -0.948181 11.102503 4.824219 45 1 0 -0.231376 10.149905 6.128053 46 1 0 -0.515576 6.477210 3.628866 47 1 0 -2.285335 6.534580 3.662567 48 1 0 -1.398314 7.421977 2.417634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948520 0.000000 3 F 8.753426 5.440113 0.000000 4 O 4.666120 4.273992 4.798998 0.000000 5 N 5.439339 3.927106 5.661817 2.888518 0.000000 6 N 5.925838 5.247406 6.335134 3.202764 1.359982 7 N 7.625294 5.377766 5.776794 4.563249 2.195846 8 N 2.563783 5.328969 7.449247 2.810987 4.457783 9 N 9.364853 12.795193 13.212886 9.083733 10.324920 10 C 7.206854 5.909712 6.345275 4.176319 2.095262 11 C 6.599538 4.063563 5.307993 3.839953 1.350539 12 C 4.077166 3.054275 5.862149 2.437539 1.454352 13 C 4.047713 2.906635 4.898525 1.414766 2.528799 14 C 2.858488 3.034034 5.907525 2.456279 3.876131 15 C 3.743026 3.806670 5.632663 3.005983 5.109967 16 C 1.751122 4.275614 7.192408 2.955946 4.298251 17 C 1.725813 6.392162 9.568592 5.015739 5.950372 18 C 2.554454 6.419878 8.823378 4.123480 5.410335 19 C 8.211703 11.681868 12.315264 8.053750 9.323872 20 C 3.998478 7.716263 9.525337 4.809312 6.152108 21 C 4.716750 8.811520 10.880918 6.126420 7.134567 22 C 6.092207 10.044359 11.682008 7.019877 8.065483 23 C 6.787437 10.319589 11.272755 6.838081 8.145160 24 C 6.316319 9.406381 9.969858 5.686755 7.297850 25 C 5.000203 8.079558 9.027216 4.546477 6.258600 26 C 5.288290 2.386403 3.638079 2.367977 3.059391 27 C 6.451307 3.635924 2.355650 2.652328 3.709881 28 C 7.619185 4.082415 1.357700 4.035788 4.728511 29 C 7.873212 3.625078 2.359104 4.957425 5.207303 30 C 6.957557 2.348378 3.617311 4.810974 4.763166 31 C 5.637547 1.368548 4.071970 3.699587 3.726461 32 H 7.988496 6.985200 7.028016 4.920465 3.135703 33 H 6.796603 3.451551 5.048231 4.293705 2.140613 34 H 4.151218 4.827440 5.734217 0.974514 3.285089 35 H 2.833133 2.324870 6.271801 3.368978 4.126645 36 H 2.454897 7.296003 10.645447 6.076173 6.861469 37 H 4.441410 8.819388 11.407113 6.619751 7.358815 38 H 6.785627 10.904322 12.726646 8.034726 8.901476 39 H 7.139242 9.845285 9.811618 5.877484 7.641498 40 H 4.947293 7.460133 8.023118 3.710784 5.773958 41 H 6.591414 4.526198 2.589381 2.251198 3.820390 42 H 8.905773 4.509851 2.600256 5.998729 6.174859 43 H 7.397853 2.554603 4.514950 5.780154 5.488882 44 H 4.119048 2.364246 6.199926 3.374768 2.077120 45 H 3.482180 3.887017 6.791596 2.728280 2.043642 46 H 4.244916 4.660934 5.505955 2.697418 5.271084 47 H 3.491146 4.374118 6.611768 3.987579 6.001053 48 H 4.631343 3.447790 4.926833 3.403468 5.311588 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 4.553938 6.524571 0.000000 9 N 9.376506 11.471654 7.645099 0.000000 10 C 1.321523 1.361998 5.846700 10.176774 0.000000 11 C 2.209601 1.322104 5.746712 11.510209 2.096430 12 C 2.449619 3.616762 3.431086 10.152485 3.491787 13 C 3.377639 4.462395 3.016119 10.084995 4.370260 14 C 4.674867 5.944553 2.489469 10.076342 5.796721 15 C 5.855518 7.017497 3.188143 10.385080 6.905623 16 C 4.764662 6.473242 1.302211 8.904957 6.037697 17 C 6.051850 8.064985 2.309226 7.762937 7.367641 18 C 5.325409 7.443960 1.384119 6.867736 6.631400 19 C 8.440225 10.587804 6.505613 1.156260 9.320267 20 C 5.754197 7.981944 2.471897 5.394272 6.979568 21 C 6.634736 8.890484 3.743147 4.829202 7.816628 22 C 7.388231 9.642771 4.890700 3.506031 8.466799 23 C 7.371660 9.577882 5.108003 2.585590 8.364013 24 C 6.585029 8.736590 4.266902 3.508117 7.581193 25 C 5.732420 7.904324 2.884272 4.832201 6.853515 26 C 4.123979 4.444388 4.473480 11.423755 4.762956 27 C 4.523753 4.579865 5.225660 11.584933 4.923704 28 C 5.607244 5.169148 6.570259 12.895201 5.778007 29 C 6.289001 5.621350 7.253644 13.993860 6.436901 30 C 6.008727 5.505924 6.737920 13.872249 6.313723 31 C 4.991913 4.935568 5.416451 12.655016 5.523499 32 H 2.100716 2.153800 6.475069 9.919039 1.079357 33 H 3.238471 2.145061 6.229576 12.434846 3.152832 34 H 3.357624 5.093083 1.975233 8.218418 4.487790 35 H 5.117983 6.158513 3.324394 10.965055 6.180874 36 H 6.900495 8.937068 3.351401 7.717863 8.198970 37 H 6.956093 9.175206 4.082736 5.629215 8.159438 38 H 8.194088 10.436667 5.846133 3.488672 9.240257 39 H 6.878808 8.915842 4.904088 3.492861 7.763825 40 H 5.352264 7.407320 2.539982 5.642337 6.450224 41 H 4.324912 4.646100 4.968813 10.777206 4.738584 42 H 7.235111 6.350022 8.323231 14.990998 7.263673 43 H 6.791926 6.166000 7.498368 14.786640 7.067131 44 H 3.254926 3.970609 4.124467 11.070808 4.121326 45 H 2.508366 4.188119 2.818405 9.323157 3.743955 46 H 5.806706 7.090861 3.017681 9.668314 6.842543 47 H 6.736515 7.990983 3.475849 10.551435 7.848303 48 H 6.201875 7.030497 4.196652 11.352798 7.114036 11 12 13 14 15 11 C 0.000000 12 C 2.540522 0.000000 13 C 3.408814 1.562501 0.000000 14 C 4.825288 2.554168 1.576066 0.000000 15 C 5.940686 3.943269 2.588762 1.542293 0.000000 16 C 5.487782 2.987985 2.542472 1.510587 2.495589 17 C 7.247379 4.807727 4.846346 3.930900 4.701200 18 C 6.747214 4.436566 4.314826 3.688323 4.371656 19 C 10.544412 9.077294 9.005284 8.950984 9.290557 20 C 7.493684 5.438939 5.338725 4.954489 5.502506 21 C 8.474617 6.476365 6.581204 6.169249 6.796279 22 C 9.376805 7.569736 7.655280 7.369589 7.911856 23 C 9.411922 7.781686 7.702587 7.573405 7.962230 24 C 8.537153 6.942719 6.673735 6.625951 6.896311 25 C 7.540304 5.734624 5.413679 5.261984 5.586025 26 C 3.343504 2.539669 1.532891 2.557287 3.018169 27 C 3.771203 3.607542 2.543471 3.644334 3.696940 28 C 4.441062 4.750575 3.816364 4.788798 4.676442 29 C 4.754616 5.122178 4.368287 5.151077 5.106522 30 C 4.415409 4.433775 3.864737 4.447969 4.636597 31 C 3.713228 3.146888 2.576568 3.151977 3.619164 32 H 3.138240 4.476503 5.305199 6.708924 7.777315 33 H 1.078695 2.880095 3.588283 4.886671 5.929265 34 H 4.430422 2.693156 1.945380 2.501324 3.116915 35 H 4.927794 2.734226 2.171890 1.091152 2.153071 36 H 8.153999 5.756346 5.900168 4.963825 5.699137 37 H 8.692340 6.613502 6.864952 6.335618 7.076435 38 H 10.203292 8.422710 8.611367 8.297787 8.888756 39 H 8.804485 7.406309 7.017295 7.099437 7.233694 40 H 7.001336 5.254828 4.705010 4.641513 4.816896 41 H 4.052953 3.842181 2.734753 3.885041 3.864710 42 H 5.586529 6.169159 5.450158 6.199805 6.066049 43 H 5.058971 5.114592 4.712444 5.120688 5.339321 44 H 2.748461 1.089513 2.193994 2.813663 4.232809 45 H 3.314152 1.088560 2.179561 2.734953 4.196804 46 H 6.154997 4.275235 2.831578 2.182677 1.090727 47 H 6.879945 4.724251 3.533557 2.173513 1.091923 48 H 5.919151 4.260576 2.850733 2.181962 1.091090 16 17 18 19 20 16 C 0.000000 17 C 2.443838 0.000000 18 C 2.237419 1.370899 0.000000 19 C 7.757845 6.620648 5.711491 0.000000 20 C 3.606926 2.538946 1.473574 4.238018 0.000000 21 C 4.736023 3.033794 2.507862 3.721459 1.404388 22 C 5.993393 4.412265 3.781272 2.454696 2.428266 23 C 6.344797 5.216576 4.282177 1.429331 2.808689 24 C 5.557578 4.950416 3.772869 2.455159 2.427979 25 C 4.172413 3.769575 2.494119 3.723252 1.403459 26 C 3.892378 6.283873 5.804676 10.371986 6.821748 27 C 4.897972 7.273619 6.597475 10.597961 7.421346 28 C 6.150164 8.563931 7.946299 11.928640 8.796531 29 C 6.611290 9.033986 8.603201 12.988048 9.604600 30 C 5.909051 8.265933 8.019369 12.815538 9.158446 31 C 4.569984 6.906135 6.670351 11.578017 7.834010 32 H 6.826588 7.962659 7.146606 9.151428 7.291411 33 H 5.763719 7.670620 7.292278 11.440583 8.180606 34 H 2.465432 4.230999 3.223663 7.162573 3.836881 35 H 2.116585 4.262942 4.337318 9.825833 5.712991 36 H 3.500076 1.078019 2.213034 6.615422 2.942192 37 H 4.844232 2.747496 2.733284 4.583211 2.162656 38 H 6.878805 5.072621 4.652100 2.675929 3.408968 39 H 6.196114 5.887142 4.639778 2.677152 3.408519 40 H 3.795835 4.042812 2.695933 4.593083 2.151881 41 H 4.913769 7.170848 6.318424 9.833088 6.955350 42 H 7.673300 10.098683 9.676388 14.000941 10.670901 43 H 6.554987 8.828160 8.722229 13.711726 9.936542 44 H 3.387476 5.141181 5.041500 9.978457 6.185152 45 H 2.568831 3.943621 3.588788 8.235383 4.556661 46 H 2.787095 4.835490 4.224778 8.611033 5.120067 47 H 2.699899 4.507459 4.411741 9.448804 5.595934 48 H 3.448729 5.731321 5.427372 10.273723 6.551857 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 2.414848 1.403539 0.000000 24 C 2.788531 2.425504 1.402148 0.000000 25 C 2.414231 2.789569 2.415480 1.387474 0.000000 26 C 8.094113 9.142354 9.108241 8.000631 6.784261 27 C 8.751849 9.666170 9.432798 8.213517 7.123027 28 C 10.131758 11.046012 10.787144 9.544631 8.477921 29 C 10.906048 11.919393 11.784376 10.593507 9.445691 30 C 10.396049 11.509767 11.536951 10.438913 9.201706 31 C 9.045330 10.182833 10.271689 9.226225 7.957838 32 H 8.028826 8.519231 8.329961 7.613148 7.066472 33 H 9.198360 10.180341 10.260260 9.358086 8.283968 34 H 5.161862 6.057743 5.910961 4.795576 3.606684 35 H 6.816212 8.089100 8.424518 7.565443 6.187651 36 H 2.936557 4.257884 5.283509 5.292310 4.294946 37 H 1.082943 2.130567 3.389464 3.871238 3.401594 38 H 2.145872 1.082734 2.157485 3.406470 3.872274 39 H 3.871345 3.406744 2.156229 1.082818 2.146829 40 H 3.395178 3.871226 3.394728 2.140440 1.081661 41 H 8.301344 9.101348 8.738504 7.470091 6.480988 42 H 11.979873 12.981803 12.817093 11.605108 10.479259 43 H 11.129848 12.295692 12.404347 11.350161 10.079934 44 H 7.146485 8.318966 8.652234 7.879050 6.631524 45 H 5.492648 6.605596 6.922644 6.206435 5.007972 46 H 6.479255 7.466197 7.346058 6.184391 4.954752 47 H 6.797839 7.952297 8.106586 7.135964 5.824859 48 H 7.859493 8.963398 8.967099 7.851597 6.568460 26 27 28 29 30 26 C 0.000000 27 C 1.398645 0.000000 28 C 2.409780 1.384562 0.000000 29 C 2.835492 2.432487 1.384625 0.000000 30 C 2.449876 2.788016 2.378382 1.392228 0.000000 31 C 1.395935 2.376985 2.714306 2.394776 1.384458 32 H 5.745449 5.779558 6.610410 7.351532 7.325052 33 H 3.146454 3.654178 4.069291 4.085616 3.624689 34 H 3.210731 3.611155 4.993397 5.889310 5.655477 35 H 2.789608 4.071667 5.031509 5.099703 4.145413 36 H 7.333004 8.346016 9.631269 10.070325 9.257011 37 H 8.391696 9.190478 10.558824 11.221718 10.587979 38 H 10.116259 10.685383 12.068259 12.913511 12.458383 39 H 8.225678 8.255470 9.532000 10.670738 10.656822 40 H 5.971002 6.194741 7.525125 8.539253 8.385842 41 H 2.149707 1.080346 2.143594 3.403486 3.868201 42 H 3.917474 3.407050 2.147998 1.082185 2.164706 43 H 3.414940 3.870036 3.374894 2.163170 1.082548 44 H 2.771594 4.023644 4.969403 5.042068 4.108608 45 H 3.477485 4.502031 5.730038 6.168451 5.468079 46 H 3.354253 3.694041 4.755290 5.448048 5.223238 47 H 4.023152 4.758528 5.658805 5.967929 5.399243 48 H 2.683847 3.230586 3.953384 4.244582 3.836984 31 32 33 34 35 31 C 0.000000 32 H 6.568690 0.000000 33 H 3.118898 4.165019 0.000000 34 H 4.459318 5.135681 4.981779 0.000000 35 H 2.872549 7.161895 4.797947 3.500294 0.000000 36 H 7.898925 8.740725 8.586926 5.270575 5.201617 37 H 9.213145 8.426593 9.361815 5.685386 6.829299 38 H 11.114911 9.244049 11.016382 7.076006 8.954562 39 H 9.520986 7.722667 9.641275 5.079277 8.102679 40 H 7.201563 6.736479 7.697607 2.830855 5.651227 41 H 3.365511 5.460479 4.203373 3.164135 4.548275 42 H 3.387705 8.136882 4.853783 6.939323 6.106349 43 H 2.135908 8.095567 4.139447 6.579047 4.616546 44 H 2.859414 5.151536 2.734035 3.669956 2.548335 45 H 4.139245 4.588421 3.816251 2.582638 3.012442 46 H 4.256132 7.615260 6.286941 2.714788 3.065598 47 H 4.424728 8.717020 6.840655 3.929627 2.500108 48 H 3.054835 8.031521 5.741859 3.783475 2.478365 36 37 38 39 40 36 H 0.000000 37 H 2.318530 0.000000 38 H 4.715513 2.452765 0.000000 39 H 6.304098 4.954018 4.301204 0.000000 40 H 4.768679 4.298625 4.953936 2.467753 0.000000 41 H 8.244987 8.849136 10.141400 7.412421 5.510591 42 H 11.131365 12.302269 13.981661 11.640607 9.551989 43 H 9.770215 11.240278 13.214185 11.619135 9.304027 44 H 6.021448 7.144053 9.119573 8.401166 6.195692 45 H 4.840778 5.579651 7.416398 6.780755 4.698811 46 H 5.845884 6.916496 8.489681 6.405366 4.077763 47 H 5.398234 6.988411 8.880406 7.549047 5.169968 48 H 6.725546 8.140189 9.950239 8.114253 5.735231 41 42 43 44 45 41 H 0.000000 42 H 4.286444 0.000000 43 H 4.950339 2.521939 0.000000 44 H 4.500341 6.042694 4.588548 0.000000 45 H 4.571698 7.226810 6.122442 1.766703 0.000000 46 H 3.556946 6.395918 6.047321 4.796807 4.451449 47 H 4.945220 6.877704 5.966255 4.899320 4.834040 48 H 3.611100 5.137482 4.519699 4.420469 4.750847 46 47 48 46 H 0.000000 47 H 1.771009 0.000000 48 H 1.771693 1.767523 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): 0.2262935 0.0706517 0.0648558 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 3101.1331157547 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.000805 -0.000421 0.000620 Rot= 1.000000 0.000019 -0.000015 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2865 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1109 317. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613914 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 0.000001599 0.000000366 0.000002895 2 9 0.000001805 -0.000001526 -0.000000903 3 9 0.000012746 -0.000001865 -0.000010644 4 8 0.000002120 -0.000003620 -0.000009646 5 7 -0.000023729 0.000007347 -0.000003747 6 7 0.000005555 0.000010177 -0.000002075 7 7 0.000006361 -0.000007985 0.000015871 8 7 -0.000023352 0.000010489 -0.000008492 9 7 -0.000021781 0.000014244 -0.000023105 10 6 0.000014177 0.000007979 -0.000003127 11 6 -0.000024245 -0.000028346 0.000014225 12 6 0.000004503 -0.000011113 -0.000007981 13 6 -0.000028947 0.000005353 -0.000002343 14 6 0.000046763 0.000007723 0.000008331 15 6 -0.000017940 0.000000974 0.000004660 16 6 0.000020130 -0.000024937 0.000001548 17 6 -0.000004505 -0.000004338 -0.000002211 18 6 0.000003677 -0.000004787 0.000016100 19 6 0.000032938 -0.000022732 0.000036005 20 6 0.000008870 -0.000000878 -0.000006069 21 6 0.000008345 -0.000009983 -0.000009845 22 6 -0.000000392 0.000003018 -0.000025883 23 6 -0.000001721 0.000002041 -0.000005424 24 6 -0.000021478 0.000010641 0.000007291 25 6 -0.000010354 0.000006640 0.000006460 26 6 0.000007347 -0.000005904 0.000006156 27 6 0.000020307 -0.000013431 -0.000007387 28 6 -0.000042478 0.000013834 0.000020649 29 6 0.000031919 -0.000003423 -0.000017209 30 6 -0.000004587 0.000000767 0.000013381 31 6 -0.000010053 0.000007434 -0.000008365 32 1 0.000002633 0.000004234 0.000002939 33 1 0.000000739 0.000007086 -0.000008048 34 1 -0.000002877 0.000004469 -0.000000302 35 1 -0.000000638 0.000016779 -0.000005140 36 1 -0.000000788 -0.000001494 0.000001087 37 1 -0.000004006 0.000001157 0.000002178 38 1 0.000002522 -0.000003003 0.000003714 39 1 0.000004366 -0.000001443 0.000001426 40 1 0.000002376 -0.000000726 -0.000002456 41 1 -0.000003377 0.000007092 0.000001445 42 1 -0.000001392 0.000000069 0.000005077 43 1 -0.000004248 0.000000671 0.000001012 44 1 -0.000004415 0.000007761 -0.000005239 45 1 0.000004091 -0.000001596 0.000009450 46 1 0.000006810 0.000004522 0.000002777 47 1 0.000001530 -0.000007072 -0.000002803 48 1 0.000003074 -0.000002666 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046763 RMS 0.000012165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034832 RMS 0.000006573 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= -4.10D-08 DEPred=-5.82D-08 R= 7.05D-01 Trust test= 7.05D-01 RLast= 4.66D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00233 0.00307 0.00405 0.00728 Eigenvalues --- 0.00872 0.01024 0.01263 0.01505 0.01571 Eigenvalues --- 0.01762 0.01834 0.01938 0.02039 0.02056 Eigenvalues --- 0.02114 0.02121 0.02140 0.02156 0.02158 Eigenvalues --- 0.02159 0.02188 0.02194 0.02201 0.02208 Eigenvalues --- 0.02228 0.02239 0.02261 0.02283 0.02291 Eigenvalues --- 0.02319 0.02416 0.02478 0.02506 0.02867 Eigenvalues --- 0.04040 0.04351 0.04550 0.05036 0.05414 Eigenvalues --- 0.05495 0.05625 0.05747 0.05978 0.06270 Eigenvalues --- 0.06893 0.08332 0.08594 0.09708 0.12857 Eigenvalues --- 0.15635 0.15886 0.15924 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16020 0.16092 0.16367 0.16642 0.17895 Eigenvalues --- 0.18375 0.19414 0.21094 0.22042 0.22298 Eigenvalues --- 0.22451 0.22978 0.23295 0.23484 0.23718 Eigenvalues --- 0.24314 0.24369 0.24771 0.24923 0.24995 Eigenvalues --- 0.25013 0.25129 0.25246 0.25758 0.26260 Eigenvalues --- 0.26516 0.27145 0.28326 0.28715 0.29226 Eigenvalues --- 0.30122 0.32082 0.33591 0.34584 0.34725 Eigenvalues --- 0.34777 0.34827 0.35032 0.35125 0.35524 Eigenvalues --- 0.35624 0.35645 0.35670 0.35693 0.35766 Eigenvalues --- 0.35819 0.36032 0.36128 0.36242 0.36812 Eigenvalues --- 0.37379 0.37759 0.41306 0.41554 0.42162 Eigenvalues --- 0.42591 0.42986 0.44018 0.45200 0.45982 Eigenvalues --- 0.46141 0.46388 0.46726 0.46807 0.47081 Eigenvalues --- 0.48084 0.48308 0.48660 0.49337 0.50887 Eigenvalues --- 0.51321 0.52193 0.53460 0.54523 0.59275 Eigenvalues --- 0.63665 0.68228 1.32794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.42488597D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20413 0.14345 -0.31912 -0.14739 0.11892 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066959 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30914 0.00001 0.00004 0.00000 0.00005 3.30919 R2 3.26131 -0.00000 -0.00002 0.00000 -0.00002 3.26130 R3 2.58618 -0.00000 -0.00001 -0.00000 -0.00001 2.58617 R4 2.56568 0.00002 -0.00001 0.00003 0.00002 2.56570 R5 2.67352 -0.00000 -0.00000 0.00001 0.00001 2.67353 R6 1.84156 -0.00000 0.00001 -0.00001 0.00000 1.84157 R7 2.56999 0.00002 0.00001 0.00001 0.00002 2.57001 R8 2.55215 -0.00002 0.00000 -0.00003 -0.00002 2.55212 R9 2.74833 -0.00001 0.00001 -0.00002 -0.00001 2.74832 R10 2.49732 0.00000 -0.00001 0.00001 -0.00001 2.49731 R11 2.57380 -0.00001 0.00002 -0.00002 -0.00000 2.57380 R12 2.49841 0.00002 -0.00000 0.00001 0.00001 2.49842 R13 2.46082 -0.00002 -0.00001 -0.00003 -0.00004 2.46078 R14 2.61561 0.00000 0.00001 0.00000 0.00001 2.61562 R15 2.18502 -0.00003 0.00001 -0.00002 -0.00001 2.18500 R16 2.03969 0.00000 -0.00000 0.00001 0.00000 2.03969 R17 2.03844 0.00001 -0.00000 0.00001 0.00001 2.03845 R18 2.95270 -0.00000 -0.00000 -0.00001 -0.00002 2.95268 R19 2.05888 0.00001 -0.00000 0.00002 0.00002 2.05890 R20 2.05708 0.00001 -0.00001 0.00002 0.00001 2.05709 R21 2.97833 -0.00003 0.00004 -0.00010 -0.00006 2.97827 R22 2.89674 -0.00000 -0.00004 0.00002 -0.00002 2.89672 R23 2.91451 0.00000 -0.00001 0.00001 0.00000 2.91451 R24 2.85460 0.00001 0.00001 0.00000 0.00001 2.85461 R25 2.06198 0.00001 -0.00001 0.00003 0.00002 2.06200 R26 2.06118 0.00000 -0.00000 0.00001 0.00000 2.06118 R27 2.06344 0.00000 0.00001 0.00000 0.00001 2.06344 R28 2.06186 0.00000 -0.00000 0.00001 0.00001 2.06187 R29 2.59062 -0.00000 0.00000 0.00000 0.00000 2.59063 R30 2.03716 0.00000 -0.00000 0.00001 0.00000 2.03716 R31 2.78465 -0.00001 0.00001 -0.00002 -0.00002 2.78464 R32 2.70104 0.00002 -0.00001 0.00003 0.00003 2.70107 R33 2.65391 -0.00001 0.00000 -0.00002 -0.00001 2.65389 R34 2.65215 -0.00002 -0.00000 -0.00002 -0.00002 2.65213 R35 2.61921 -0.00001 0.00001 -0.00002 -0.00001 2.61920 R36 2.04647 0.00001 -0.00001 0.00001 0.00001 2.04647 R37 2.65230 -0.00001 -0.00001 -0.00001 -0.00002 2.65229 R38 2.04607 0.00000 -0.00001 0.00001 0.00000 2.04607 R39 2.64968 -0.00001 -0.00000 -0.00001 -0.00002 2.64966 R40 2.62195 -0.00000 0.00001 -0.00001 0.00000 2.62195 R41 2.04623 0.00000 -0.00001 0.00001 0.00000 2.04623 R42 2.04404 0.00000 -0.00000 0.00001 0.00000 2.04404 R43 2.64306 0.00001 0.00000 0.00001 0.00001 2.64307 R44 2.63793 0.00001 -0.00002 0.00002 0.00000 2.63794 R45 2.61644 -0.00000 -0.00001 -0.00000 -0.00001 2.61643 R46 2.04156 -0.00001 0.00001 -0.00002 -0.00001 2.04155 R47 2.61656 -0.00001 0.00002 -0.00003 -0.00001 2.61655 R48 2.63093 0.00001 -0.00001 0.00002 0.00001 2.63094 R49 2.04503 -0.00000 0.00000 -0.00001 -0.00001 2.04503 R50 2.61625 -0.00001 0.00001 -0.00001 0.00000 2.61625 R51 2.04572 0.00000 -0.00000 0.00001 0.00000 2.04572 A1 1.55880 0.00000 -0.00001 0.00001 0.00000 1.55880 A2 1.87779 -0.00001 -0.00002 -0.00002 -0.00004 1.87775 A3 1.90612 -0.00001 -0.00000 0.00000 -0.00000 1.90612 A4 2.11142 0.00002 -0.00004 0.00004 0.00000 2.11143 A5 2.26564 -0.00001 0.00004 -0.00004 0.00000 2.26564 A6 1.79357 0.00001 0.00000 -0.00001 -0.00000 1.79357 A7 1.79253 0.00001 -0.00001 0.00001 -0.00000 1.79253 A8 1.96800 0.00001 0.00002 0.00001 0.00003 1.96803 A9 2.00420 -0.00001 0.00000 -0.00000 -0.00000 2.00420 A10 2.12510 0.00001 0.00001 0.00001 0.00002 2.12512 A11 2.15386 0.00000 -0.00002 -0.00000 -0.00002 2.15384 A12 1.92835 -0.00000 0.00001 -0.00000 0.00001 1.92835 A13 2.14995 0.00001 -0.00004 0.00006 0.00002 2.14997 A14 2.20485 -0.00001 0.00003 -0.00005 -0.00002 2.20483 A15 1.98720 0.00000 -0.00001 0.00000 -0.00000 1.98720 A16 1.89591 -0.00000 0.00001 -0.00004 -0.00003 1.89587 A17 1.85124 -0.00000 -0.00003 -0.00000 -0.00003 1.85121 A18 1.92633 -0.00000 0.00000 -0.00002 -0.00001 1.92632 A19 1.90758 0.00000 0.00002 0.00003 0.00004 1.90762 A20 1.89217 0.00000 0.00001 0.00003 0.00004 1.89220 A21 1.91662 0.00000 0.00002 0.00001 0.00003 1.91665 A22 1.92524 0.00000 -0.00001 -0.00001 -0.00002 1.92522 A23 1.86458 -0.00001 -0.00002 0.00000 -0.00002 1.86456 A24 1.90131 -0.00001 -0.00001 -0.00003 -0.00003 1.90128 A25 1.92439 0.00000 -0.00001 0.00003 0.00002 1.92442 A26 1.93164 0.00000 0.00002 -0.00001 0.00001 1.93166 A27 1.95874 0.00000 0.00000 0.00001 0.00001 1.95875 A28 1.93550 0.00002 -0.00000 0.00008 0.00007 1.93557 A29 1.87874 -0.00001 -0.00001 -0.00008 -0.00008 1.87866 A30 1.91388 -0.00002 0.00003 -0.00006 -0.00003 1.91385 A31 1.89320 0.00001 -0.00001 0.00003 0.00002 1.89322 A32 1.88137 0.00000 -0.00001 0.00001 -0.00000 1.88137 A33 1.93414 -0.00001 0.00004 -0.00009 -0.00005 1.93408 A34 1.92025 0.00001 -0.00001 0.00006 0.00005 1.92030 A35 1.93277 0.00001 -0.00003 0.00004 0.00001 1.93278 A36 1.89310 0.00000 0.00000 -0.00000 -0.00000 1.89310 A37 1.89523 0.00000 0.00001 -0.00003 -0.00001 1.89522 A38 1.88718 -0.00000 -0.00001 0.00002 0.00000 1.88719 A39 1.97910 -0.00001 -0.00001 -0.00001 -0.00002 1.97908 A40 2.13357 -0.00001 -0.00008 0.00001 -0.00007 2.13350 A41 2.17031 0.00001 0.00010 -0.00000 0.00009 2.17040 A42 1.93092 -0.00001 0.00003 -0.00002 0.00001 1.93093 A43 2.10233 0.00000 -0.00002 0.00001 -0.00001 2.10232 A44 2.24971 0.00000 -0.00001 0.00001 0.00000 2.24971 A45 1.98789 -0.00000 -0.00003 0.00001 -0.00002 1.98787 A46 2.08972 -0.00001 0.00001 -0.00002 -0.00001 2.08971 A47 2.20545 0.00001 0.00002 0.00002 0.00003 2.20549 A48 2.11578 -0.00000 0.00002 -0.00001 0.00001 2.11579 A49 2.09758 0.00000 0.00001 0.00001 0.00002 2.09760 A50 2.06982 -0.00000 -0.00002 0.00000 -0.00002 2.06979 A51 2.11126 0.00000 0.00001 -0.00000 0.00001 2.11127 A52 2.09863 0.00000 0.00001 0.00000 0.00001 2.09864 A53 2.07317 -0.00000 -0.00002 -0.00000 -0.00002 2.07315 A54 2.09296 0.00001 0.00000 0.00002 0.00002 2.09298 A55 2.09851 0.00000 -0.00000 0.00000 0.00000 2.09851 A56 2.09168 -0.00001 -0.00000 -0.00002 -0.00002 2.09166 A57 2.09627 0.00001 -0.00000 0.00002 0.00001 2.09628 A58 2.09862 0.00001 0.00001 0.00002 0.00003 2.09865 A59 2.08829 -0.00001 -0.00001 -0.00003 -0.00004 2.08825 A60 2.09380 0.00001 -0.00000 0.00003 0.00002 2.09383 A61 2.09156 -0.00001 0.00000 -0.00003 -0.00002 2.09154 A62 2.09782 -0.00000 -0.00000 -0.00000 -0.00000 2.09782 A63 2.11019 -0.00000 0.00002 -0.00001 0.00001 2.11020 A64 2.08409 0.00000 -0.00001 0.00002 0.00001 2.08410 A65 2.08888 -0.00000 -0.00001 -0.00001 -0.00001 2.08886 A66 2.09960 0.00000 -0.00002 0.00002 0.00000 2.09961 A67 2.14939 -0.00000 0.00001 -0.00001 -0.00000 2.14939 A68 2.03414 -0.00000 0.00001 -0.00000 0.00000 2.03414 A69 2.09359 -0.00001 0.00002 -0.00003 -0.00002 2.09358 A70 2.08938 0.00000 0.00001 -0.00000 0.00001 2.08939 A71 2.10021 0.00001 -0.00003 0.00003 0.00001 2.10021 A72 2.06664 -0.00000 0.00001 -0.00001 -0.00001 2.06663 A73 2.07149 -0.00001 0.00002 -0.00004 -0.00002 2.07147 A74 2.14506 0.00001 -0.00002 0.00005 0.00003 2.14509 A75 2.05691 -0.00001 0.00001 -0.00003 -0.00002 2.05689 A76 2.10489 0.00000 -0.00000 0.00002 0.00002 2.10491 A77 2.12139 0.00000 -0.00001 0.00001 -0.00000 2.12139 A78 2.08021 0.00000 0.00001 -0.00000 0.00001 2.08022 A79 2.11829 0.00000 -0.00001 0.00002 0.00000 2.11829 A80 2.08468 -0.00000 0.00001 -0.00001 -0.00001 2.08468 A81 2.08324 -0.00000 0.00001 -0.00001 0.00000 2.08324 A82 2.04348 0.00000 0.00000 -0.00000 0.00000 2.04348 A83 2.15647 0.00000 -0.00001 0.00001 -0.00000 2.15646 A84 3.14029 0.00000 0.00022 -0.00019 0.00003 3.14032 A85 3.14352 0.00000 0.00013 -0.00011 0.00002 3.14355 D1 -0.00094 -0.00000 -0.00014 0.00009 -0.00005 -0.00100 D2 3.11962 -0.00000 -0.00013 0.00005 -0.00009 3.11953 D3 0.00710 0.00000 0.00013 -0.00009 0.00004 0.00714 D4 -3.11335 0.00000 -0.00002 -0.00005 -0.00007 -3.11342 D5 1.27987 -0.00000 -0.00030 -0.00001 -0.00031 1.27956 D6 -0.81585 -0.00000 -0.00030 0.00002 -0.00028 -0.81614 D7 -2.91636 0.00000 -0.00031 0.00003 -0.00028 -2.91664 D8 -0.00313 -0.00000 0.00003 -0.00001 0.00002 -0.00311 D9 3.14113 -0.00000 -0.00010 -0.00008 -0.00019 3.14094 D10 0.00240 0.00000 -0.00002 -0.00001 -0.00003 0.00237 D11 -3.13105 -0.00000 0.00004 -0.00006 -0.00002 -3.13107 D12 3.14102 0.00000 0.00012 0.00008 0.00020 3.14122 D13 0.00757 0.00000 0.00018 0.00002 0.00020 0.00778 D14 -1.64390 -0.00000 0.00006 -0.00013 -0.00007 -1.64397 D15 2.48524 0.00000 0.00005 -0.00008 -0.00002 2.48522 D16 0.45443 0.00000 0.00006 -0.00009 -0.00003 0.45439 D17 1.50096 -0.00001 -0.00009 -0.00022 -0.00031 1.50065 D18 -0.65307 -0.00000 -0.00010 -0.00017 -0.00027 -0.65335 D19 -2.68389 -0.00000 -0.00009 -0.00019 -0.00028 -2.68417 D20 0.00296 0.00000 -0.00002 0.00002 -0.00000 0.00296 D21 3.13764 -0.00000 -0.00000 -0.00003 -0.00004 3.13760 D22 -0.00159 -0.00000 0.00001 -0.00003 -0.00002 -0.00161 D23 -3.13614 0.00000 -0.00001 0.00003 0.00002 -3.13612 D24 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00052 D25 3.13258 0.00000 -0.00006 0.00008 0.00002 3.13260 D26 -0.00552 0.00000 0.00011 -0.00005 0.00005 -0.00547 D27 -3.12557 0.00000 0.00010 -0.00001 0.00009 -3.12548 D28 0.01131 0.00000 -0.00000 -0.00002 -0.00002 0.01129 D29 3.13744 -0.00000 -0.00002 0.00001 -0.00001 3.13743 D30 0.93038 0.00000 -0.00015 0.00018 0.00004 0.93041 D31 3.04059 0.00000 -0.00015 0.00016 0.00001 3.04061 D32 -1.11964 0.00000 -0.00013 0.00015 0.00002 -1.11961 D33 3.06779 -0.00000 -0.00014 0.00012 -0.00002 3.06777 D34 -1.10518 -0.00000 -0.00014 0.00010 -0.00004 -1.10522 D35 1.01777 -0.00000 -0.00012 0.00009 -0.00003 1.01774 D36 -1.13595 0.00000 -0.00012 0.00016 0.00004 -1.13590 D37 0.97426 0.00000 -0.00012 0.00014 0.00002 0.97429 D38 3.09722 0.00000 -0.00010 0.00014 0.00003 3.09726 D39 -1.07929 0.00001 -0.00004 -0.00000 -0.00004 -1.07933 D40 1.06788 -0.00000 -0.00000 -0.00001 -0.00001 1.06787 D41 3.12197 0.00000 -0.00003 0.00001 -0.00002 3.12195 D42 3.09897 0.00000 -0.00006 0.00001 -0.00005 3.09892 D43 -1.03704 -0.00000 -0.00002 -0.00000 -0.00002 -1.03706 D44 1.01705 0.00000 -0.00004 0.00001 -0.00003 1.01702 D45 0.98043 0.00000 -0.00005 -0.00001 -0.00006 0.98037 D46 3.12761 -0.00001 -0.00002 -0.00002 -0.00004 3.12757 D47 -1.10149 -0.00000 -0.00004 -0.00000 -0.00005 -1.10153 D48 -0.01625 -0.00000 -0.00008 0.00008 0.00000 -0.01624 D49 3.13691 -0.00000 -0.00004 0.00004 0.00001 3.13692 D50 2.06568 0.00000 -0.00007 0.00011 0.00004 2.06573 D51 -1.06435 0.00000 -0.00003 0.00008 0.00005 -1.06430 D52 -2.11264 -0.00000 -0.00007 0.00010 0.00003 -2.11262 D53 1.04051 -0.00000 -0.00003 0.00006 0.00003 1.04054 D54 1.03001 0.00001 0.00002 -0.00017 -0.00015 1.02986 D55 3.12351 0.00000 0.00004 -0.00019 -0.00015 3.12336 D56 -1.07440 0.00001 0.00000 -0.00011 -0.00011 -1.07450 D57 -1.12930 -0.00001 0.00001 -0.00024 -0.00023 -1.12953 D58 0.96421 -0.00001 0.00003 -0.00026 -0.00023 0.96398 D59 3.04949 -0.00000 -0.00002 -0.00017 -0.00019 3.04930 D60 3.10344 -0.00000 0.00001 -0.00024 -0.00023 3.10321 D61 -1.08624 -0.00000 0.00003 -0.00026 -0.00023 -1.08647 D62 0.99903 0.00000 -0.00001 -0.00018 -0.00019 0.99885 D63 2.32312 -0.00000 0.00019 0.00017 0.00036 2.32348 D64 -0.84185 -0.00000 0.00019 0.00013 0.00032 -0.84153 D65 -1.78720 0.00000 0.00021 0.00020 0.00041 -1.78679 D66 1.33101 0.00000 0.00021 0.00016 0.00037 1.33138 D67 0.27064 0.00000 0.00020 0.00021 0.00041 0.27105 D68 -2.89434 0.00000 0.00021 0.00017 0.00038 -2.89396 D69 -0.01176 -0.00000 -0.00010 0.00008 -0.00002 -0.01178 D70 -3.13667 -0.00000 -0.00008 0.00005 -0.00003 -3.13671 D71 3.10642 0.00000 0.00007 0.00003 0.00010 3.10652 D72 -0.01849 0.00000 0.00009 0.00000 0.00009 -0.01841 D73 2.87309 0.00000 0.00076 0.00001 0.00078 2.87387 D74 -0.27185 0.00000 0.00077 0.00000 0.00077 -0.27108 D75 -0.28606 0.00000 0.00075 0.00005 0.00080 -0.28527 D76 2.85218 0.00000 0.00075 0.00004 0.00079 2.85297 D77 3.12733 -0.00000 0.00005 -0.00002 0.00003 3.12736 D78 -0.03151 -0.00000 0.00009 -0.00004 0.00005 -0.03146 D79 -0.01097 0.00000 0.00005 -0.00001 0.00004 -0.01093 D80 3.11338 -0.00000 0.00009 -0.00003 0.00006 3.11344 D81 -3.12919 0.00000 -0.00004 0.00002 -0.00002 -3.12921 D82 0.00531 0.00000 -0.00003 0.00001 -0.00002 0.00529 D83 0.00914 -0.00000 -0.00003 0.00000 -0.00003 0.00911 D84 -3.13954 -0.00000 -0.00003 -0.00000 -0.00003 -3.13957 D85 0.00540 -0.00000 -0.00002 -0.00000 -0.00002 0.00538 D86 3.13793 -0.00000 -0.00000 0.00000 -0.00000 3.13793 D87 -3.11919 0.00000 -0.00006 0.00002 -0.00004 -3.11923 D88 0.01334 0.00000 -0.00005 0.00002 -0.00002 0.01332 D89 3.14126 0.00000 -0.00002 0.00003 0.00001 3.14127 D90 0.00217 0.00000 -0.00002 0.00001 -0.00000 0.00216 D91 0.00870 0.00000 -0.00004 0.00003 -0.00001 0.00869 D92 -3.13040 0.00000 -0.00003 0.00001 -0.00002 -3.13042 D93 3.14014 -0.00000 0.00003 -0.00004 -0.00001 3.14013 D94 0.00036 -0.00000 0.00001 -0.00002 -0.00001 0.00035 D95 -0.00396 -0.00000 0.00003 -0.00002 0.00001 -0.00395 D96 3.13944 -0.00000 0.00001 -0.00000 0.00001 3.13945 D97 -0.00179 0.00000 -0.00000 0.00001 0.00001 -0.00178 D98 -3.13627 0.00000 -0.00001 0.00001 0.00001 -3.13626 D99 3.13799 0.00000 0.00001 -0.00001 0.00001 3.13800 D100 0.00350 0.00000 0.00001 -0.00000 0.00001 0.00351 D101 -3.13241 0.00000 0.00003 -0.00001 0.00002 -3.13239 D102 0.00820 -0.00000 0.00006 -0.00006 -0.00001 0.00819 D103 -0.00164 0.00000 -0.00001 0.00003 0.00002 -0.00162 D104 3.13897 -0.00000 0.00002 -0.00003 -0.00001 3.13896 D105 -0.00844 -0.00000 -0.00004 0.00001 -0.00003 -0.00847 D106 3.13276 -0.00000 -0.00001 -0.00003 -0.00004 3.13272 D107 -3.13887 -0.00000 0.00001 -0.00003 -0.00003 -3.13890 D108 0.00233 -0.00000 0.00003 -0.00007 -0.00004 0.00229 D109 -3.14126 0.00000 -0.00001 0.00001 -0.00000 -3.14127 D110 0.00027 0.00000 -0.00002 0.00004 0.00002 0.00029 D111 0.00131 0.00000 -0.00004 0.00006 0.00003 0.00134 D112 -3.14034 0.00000 -0.00004 0.00009 0.00005 -3.14029 D113 -3.14109 -0.00000 0.00002 -0.00004 -0.00002 -3.14111 D114 -0.00033 0.00000 0.00001 0.00002 0.00003 -0.00031 D115 0.00057 -0.00000 0.00002 -0.00007 -0.00004 0.00052 D116 3.14132 -0.00000 0.00001 -0.00001 0.00000 3.14133 D117 0.00005 0.00000 -0.00000 0.00003 0.00003 0.00008 D118 -3.14089 0.00000 -0.00002 0.00006 0.00005 -3.14085 D119 -3.14070 -0.00000 0.00001 -0.00003 -0.00002 -3.14072 D120 0.00154 0.00000 -0.00001 0.00001 -0.00000 0.00154 D121 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D122 -0.00155 0.00000 -0.00002 0.00004 0.00001 -0.00154 D123 -0.00257 -0.00000 0.00001 -0.00003 -0.00002 -0.00259 D124 3.13940 -0.00000 -0.00001 0.00000 -0.00000 3.13940 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004111 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-2.162051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939151 8.047294 6.740052 2 9 0 -2.010660 10.800402 2.734155 3 9 0 2.405263 9.316641 -0.075260 4 8 0 1.115048 8.455834 4.466160 5 7 0 1.106459 11.279674 5.074133 6 7 0 2.088445 11.095511 5.996828 7 7 0 2.655376 12.749972 4.563440 8 7 0 -0.477370 7.368730 6.511778 9 7 0 3.723876 4.060238 11.975392 10 6 0 2.990514 11.995597 5.646786 11 6 0 1.467808 12.272254 4.232627 12 6 0 -0.102421 10.471434 5.096111 13 6 0 -0.040260 9.216034 4.167946 14 6 0 -1.337776 8.349846 4.391683 15 6 0 -1.383623 7.117645 3.465265 16 6 0 -1.448563 7.907262 5.831731 17 6 0 -2.155140 7.326193 8.097897 18 6 0 -0.847988 7.036468 7.803308 19 6 0 2.956579 4.566111 11.273773 20 6 0 0.133481 6.411215 8.707284 21 6 0 -0.088303 6.350254 10.092701 22 6 0 0.830674 5.746002 10.936158 23 6 0 2.005942 5.189876 10.407612 24 6 0 2.242990 5.252438 9.027072 25 6 0 1.315486 5.857737 8.191347 26 6 0 0.077463 9.645601 2.701203 27 6 0 1.199170 9.284211 1.947946 28 6 0 1.303233 9.685330 0.626860 29 6 0 0.334239 10.444275 -0.007350 30 6 0 -0.788239 10.813129 0.729063 31 6 0 -0.890754 10.411982 2.050161 32 1 0 3.914253 12.115999 6.191972 33 1 0 0.847175 12.610780 3.417880 34 1 0 0.960612 8.007022 5.317276 35 1 0 -2.199372 8.981535 4.169740 36 1 0 -2.699943 7.143823 9.010069 37 1 0 -0.978806 6.791906 10.522493 38 1 0 0.649325 5.708667 12.002946 39 1 0 3.149637 4.826137 8.616274 40 1 0 1.500682 5.899042 7.126458 41 1 0 1.981310 8.693198 2.401926 42 1 0 0.453970 10.737518 -1.042140 43 1 0 -1.580743 11.405475 0.289769 44 1 0 -0.947938 11.102532 4.824313 45 1 0 -0.231082 10.149842 6.128101 46 1 0 -0.515825 6.477393 3.628643 47 1 0 -2.285583 6.534737 3.662728 48 1 0 -1.398828 7.422216 2.417653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948627 0.000000 3 F 8.753427 5.440104 0.000000 4 O 4.666264 4.273978 4.798973 0.000000 5 N 5.439717 3.927039 5.661859 2.888559 0.000000 6 N 5.926275 5.247360 6.335220 3.202865 1.359992 7 N 7.625716 5.377638 5.776492 4.563079 2.195843 8 N 2.563771 5.328958 7.449363 2.811076 4.457670 9 N 9.364899 12.795123 13.213128 9.083822 10.324655 10 C 7.207306 5.909624 6.345167 4.176263 2.095266 11 C 6.599905 4.063435 5.307765 3.839797 1.350526 12 C 4.077503 3.054248 5.862176 2.437562 1.454348 13 C 4.047870 2.906622 4.898520 1.414769 2.528784 14 C 2.858458 3.034040 5.907505 2.456242 3.876069 15 C 3.742746 3.806625 5.632633 3.005977 5.109936 16 C 1.751146 4.275651 7.192417 2.955979 4.298285 17 C 1.725805 6.392240 9.568681 5.015948 5.950730 18 C 2.554457 6.419916 8.823530 4.123672 5.410458 19 C 8.211753 11.681820 12.315520 8.053867 9.323647 20 C 3.998478 7.716254 9.525523 4.809478 6.152103 21 C 4.716729 8.811781 10.881395 6.126948 7.135311 22 C 6.092194 10.044551 11.682471 7.020323 8.066035 23 C 6.787472 10.319546 11.272988 6.838203 8.144980 24 C 6.316349 9.406075 9.969781 5.686468 7.296917 25 C 5.000235 8.079240 9.027094 4.546130 6.257644 26 C 5.288369 2.386400 3.638079 2.367953 3.059383 27 C 6.451352 3.635927 2.355648 2.652298 3.709921 28 C 7.619193 4.082397 1.357710 4.035752 4.728519 29 C 7.873248 3.625083 2.359092 4.957404 5.207273 30 C 6.957605 2.348376 3.617301 4.810949 4.763107 31 C 5.637620 1.368542 4.071967 3.699568 3.726414 32 H 7.988986 6.985119 7.027920 4.920445 3.135715 33 H 6.796947 3.451401 5.047873 4.293509 2.140618 34 H 4.151393 4.827415 5.734245 0.974516 3.284911 35 H 2.833123 2.324822 6.271761 3.368917 4.126486 36 H 2.454884 7.296080 10.645538 6.076400 6.861891 37 H 4.441375 8.819919 11.407830 6.620578 7.360232 38 H 6.785601 10.904667 12.727288 8.035357 8.902445 39 H 7.139286 9.844787 9.811294 5.876879 7.639992 40 H 4.947364 7.459569 8.022655 3.709863 5.772230 41 H 6.591470 4.526202 2.589376 2.251181 3.820460 42 H 8.905789 4.509851 2.600249 5.998705 6.174825 43 H 7.397892 2.554597 4.514944 5.780131 5.488809 44 H 4.119401 2.364196 6.199934 3.374788 2.077098 45 H 3.482646 3.887029 6.791629 2.728328 2.043621 46 H 4.244757 4.660799 5.505723 2.697297 5.270973 47 H 3.490689 4.374212 6.611776 3.987531 6.001037 48 H 4.631031 3.447702 4.926923 3.403574 5.311622 6 7 8 9 10 6 N 0.000000 7 N 2.261250 0.000000 8 N 4.553843 6.524407 0.000000 9 N 9.376190 11.471277 7.645107 0.000000 10 C 1.321519 1.361997 5.846567 10.176395 0.000000 11 C 2.209597 1.322108 5.746547 11.509886 2.096430 12 C 2.449624 3.616755 3.430958 10.152265 3.491786 13 C 3.377667 4.462240 3.016148 10.084997 4.370187 14 C 4.674843 5.944398 2.489517 10.076393 5.796627 15 C 5.855552 7.017307 3.188351 10.385401 6.905543 16 C 4.764726 6.473230 1.302189 8.904959 6.037723 17 C 6.052294 8.065409 2.309219 7.763006 7.368110 18 C 5.325584 7.444087 1.384126 6.867762 6.631565 19 C 8.439956 10.587486 6.505633 1.156254 9.319946 20 C 5.754224 7.981932 2.471886 5.394307 6.979586 21 C 6.635652 8.891394 3.743217 4.829224 7.817620 22 C 7.388926 9.643478 4.890742 3.506056 8.467574 23 C 7.371455 9.577638 5.108009 2.585598 8.363772 24 C 6.583902 8.735393 4.266820 3.508127 7.579929 25 C 5.731287 7.903158 2.884160 4.832219 6.852287 26 C 4.124007 4.444174 4.473530 11.423800 4.762858 27 C 4.523833 4.579611 5.225746 11.585065 4.923611 28 C 5.607292 5.168847 6.570346 12.895362 5.777881 29 C 6.288999 5.621036 7.253739 13.993988 6.436743 30 C 6.008694 5.505660 6.737977 13.872298 6.313574 31 C 4.991896 4.935363 5.416484 12.655026 5.523386 32 H 2.100726 2.153790 6.474967 9.918643 1.079360 33 H 3.238481 2.145057 6.229423 12.434556 3.152835 34 H 3.357464 5.092746 1.975360 8.218470 4.487518 35 H 5.117863 6.158303 3.324391 10.965046 6.180708 36 H 6.901023 8.937609 3.351398 7.717972 8.199554 37 H 6.957779 9.176935 4.082890 5.629222 8.161276 38 H 8.195280 10.437933 5.846210 3.488687 9.241614 39 H 6.876967 8.913861 4.903964 3.492854 7.761723 40 H 5.350217 7.405243 2.539784 5.642336 6.448024 41 H 4.325033 4.645851 4.968925 10.777389 4.738508 42 H 7.235104 6.349699 8.323329 14.991147 7.263508 43 H 6.791874 6.165764 7.498410 14.786659 7.066985 44 H 3.254914 3.970640 4.124349 11.070578 4.121339 45 H 2.508332 4.188135 2.818236 9.322864 3.743950 46 H 5.806681 7.090530 3.018018 9.668812 6.842361 47 H 6.736528 7.990838 3.475955 10.551641 7.848228 48 H 6.201988 7.030359 4.196880 11.353209 7.114031 11 12 13 14 15 11 C 0.000000 12 C 2.540508 0.000000 13 C 3.408656 1.562493 0.000000 14 C 4.825131 2.554105 1.576035 0.000000 15 C 5.940496 3.943226 2.588748 1.542294 0.000000 16 C 5.487760 2.988011 2.542515 1.510593 2.495570 17 C 7.247730 4.808005 4.846518 3.930900 4.701065 18 C 6.747306 4.436640 4.314950 3.688366 4.371741 19 C 10.544136 9.077104 9.005310 8.951050 9.290881 20 C 7.493649 5.438897 5.338801 4.954524 5.502674 21 C 8.475378 6.476900 6.581621 6.169373 6.796297 22 C 9.377379 7.570107 7.655609 7.369690 7.911938 23 C 9.411700 7.781522 7.702618 7.573457 7.962514 24 C 8.536125 6.941997 6.673412 6.625908 6.896740 25 C 7.539277 5.733859 5.413313 5.261925 5.586449 26 C 3.343296 2.539674 1.532880 2.557265 3.018132 27 C 3.770986 3.607572 2.543468 3.644308 3.696902 28 C 4.440813 4.750582 3.816346 4.788772 4.676402 29 C 4.754356 5.122180 4.368286 5.151093 5.106522 30 C 4.415174 4.433759 3.864725 4.447982 4.636581 31 C 3.713029 3.146874 2.576557 3.151977 3.619129 32 H 3.138239 4.476514 5.305153 6.708857 7.777272 33 H 1.078701 2.880103 3.588097 4.886498 5.929016 34 H 4.430115 2.693005 1.945357 2.501366 3.117109 35 H 4.927575 2.734075 2.171810 1.091163 2.153094 36 H 8.154441 5.756664 5.900350 4.963817 5.698968 37 H 8.693822 6.614574 6.865678 6.335840 7.076330 38 H 10.204334 8.423386 8.611874 8.297935 8.888762 39 H 8.802816 7.405188 7.016713 7.099336 7.234249 40 H 6.999512 5.253476 4.704225 4.641366 4.817525 41 H 4.052752 3.842225 2.734763 3.885017 3.864690 42 H 5.586273 6.169157 5.450153 6.199819 6.066046 43 H 5.058765 5.114567 4.712430 5.120703 5.339299 44 H 2.748485 1.089522 2.193986 2.813614 4.232748 45 H 3.314164 1.088567 2.179591 2.734941 4.196815 46 H 6.154674 4.275129 2.831460 2.182639 1.090728 47 H 6.879813 4.724231 3.533564 2.173553 1.091927 48 H 5.919003 4.260579 2.850791 2.181975 1.091093 16 17 18 19 20 16 C 0.000000 17 C 2.443850 0.000000 18 C 2.237430 1.370902 0.000000 19 C 7.757859 6.620719 5.711524 0.000000 20 C 3.606914 2.538962 1.473566 4.238059 0.000000 21 C 4.736080 3.033730 2.507854 3.721478 1.404381 22 C 5.993425 4.412235 3.781263 2.454709 2.428264 23 C 6.344799 5.216631 4.282197 1.429345 2.808717 24 C 5.557505 4.950493 3.772864 2.455182 2.427973 25 C 4.172326 3.769661 2.494112 3.723282 1.403447 26 C 3.892401 6.283986 5.804784 10.372053 6.821833 27 C 4.897985 7.273729 6.597611 10.598113 7.421486 28 C 6.150169 8.564010 7.946422 11.928818 8.796670 29 C 6.611330 9.034073 8.603325 12.988195 9.604725 30 C 5.909087 8.266006 8.019457 12.815608 9.158517 31 C 4.570016 6.906220 6.670430 11.578048 7.834060 32 H 6.826642 7.963186 7.146816 9.151101 7.291474 33 H 5.763694 7.670939 7.292360 11.440337 8.180572 34 H 2.465509 4.231228 3.223874 7.162654 3.837044 35 H 2.116599 4.262925 4.337320 9.825837 5.712973 36 H 3.500089 1.078020 2.213038 6.615527 2.942225 37 H 4.844372 2.747343 2.733292 4.583212 2.162658 38 H 6.878870 5.072556 4.652091 2.675920 3.408967 39 H 6.196003 5.887246 4.639771 2.677160 3.408511 40 H 3.795696 4.042956 2.695944 4.593099 2.151876 41 H 4.913785 7.170984 6.318593 9.833294 6.955535 42 H 7.673335 10.098755 9.676509 14.001107 10.671030 43 H 6.555022 8.828213 8.722295 13.711766 9.936588 44 H 3.387517 5.141442 5.041556 9.978255 6.185095 45 H 2.568902 3.943994 3.588870 8.235118 4.556581 46 H 2.787135 4.835498 4.225012 8.611538 5.120408 47 H 2.699815 4.507121 4.411669 9.449008 5.595952 48 H 3.448719 5.731177 5.427477 10.274130 6.552065 21 22 23 24 25 21 C 0.000000 22 C 1.386022 0.000000 23 C 2.414851 1.403529 0.000000 24 C 2.788493 2.425459 1.402140 0.000000 25 C 2.414196 2.789537 2.415491 1.387475 0.000000 26 C 8.094507 9.142685 9.108307 8.000376 6.783974 27 C 8.752299 9.666575 9.432943 8.213330 7.122802 28 C 10.132189 11.046413 10.787308 9.544487 8.477740 29 C 10.906447 11.919757 11.784512 10.593361 9.445518 30 C 10.396388 11.510059 11.537016 10.438707 9.201481 31 C 9.045663 10.183105 10.271720 9.225971 7.957563 32 H 8.029941 8.520131 8.329733 7.611793 7.065191 33 H 9.199051 10.180862 10.260063 9.357165 8.283048 34 H 5.162344 6.058130 5.911053 4.795291 3.606334 35 H 6.816283 8.089145 8.424511 7.565343 6.187541 36 H 2.936411 4.257814 5.283597 5.292468 4.295113 37 H 1.082946 2.130552 3.389457 3.871203 3.401571 38 H 2.145871 1.082736 2.157462 3.406426 3.872245 39 H 3.871308 3.406700 2.156209 1.082819 2.146829 40 H 3.395153 3.871195 3.394727 2.140433 1.081662 41 H 8.301850 9.101816 8.738700 7.469931 6.480784 42 H 11.980268 12.982171 12.817244 11.604987 10.479110 43 H 11.130145 12.295941 12.404383 11.349946 10.079706 44 H 7.146960 8.319287 8.652060 7.878376 6.630828 45 H 5.493206 6.605948 6.922410 6.205613 5.007097 46 H 6.479428 7.466443 7.346525 6.185031 4.955395 47 H 6.797546 7.952103 8.106744 7.136417 5.825325 48 H 7.859576 8.963554 8.967454 7.852082 6.568914 26 27 28 29 30 26 C 0.000000 27 C 1.398651 0.000000 28 C 2.409769 1.384555 0.000000 29 C 2.835502 2.432496 1.384619 0.000000 30 C 2.449877 2.788020 2.378367 1.392233 0.000000 31 C 1.395936 2.376993 2.714293 2.394786 1.384460 32 H 5.745372 5.779486 6.610299 7.351378 7.324908 33 H 3.146167 3.653856 4.068912 4.085224 3.624344 34 H 3.210721 3.611164 4.993406 5.889328 5.655476 35 H 2.789545 4.071617 5.031458 5.099693 4.145394 36 H 7.333122 8.346132 9.631348 10.070407 9.257078 37 H 8.392369 9.191192 10.559505 11.222365 10.588571 38 H 10.116763 10.685966 12.068835 12.914042 12.458835 39 H 8.225179 8.255020 9.531616 10.670372 10.656409 40 H 5.970355 6.194132 7.524609 8.538791 8.385349 41 H 2.149715 1.080342 2.143589 3.403487 3.868201 42 H 3.917480 3.407057 2.148001 1.082181 2.164707 43 H 3.414940 3.870042 3.374885 2.163179 1.082551 44 H 2.771586 4.023661 4.969390 5.042048 4.108568 45 H 3.477512 4.502069 5.730056 6.168471 5.468088 46 H 3.354055 3.693803 4.755054 5.447863 5.223063 47 H 4.023182 4.758528 5.658827 5.968033 5.399358 48 H 2.683892 3.230672 3.953449 4.244644 3.836984 31 32 33 34 35 31 C 0.000000 32 H 6.568590 0.000000 33 H 3.118617 4.165016 0.000000 34 H 4.459308 5.135444 4.981481 0.000000 35 H 2.872503 7.161752 4.797725 3.500287 0.000000 36 H 7.899009 8.741384 8.587330 5.270816 5.201590 37 H 9.213746 8.428606 9.363174 5.686135 6.829475 38 H 11.115347 9.245598 11.017334 7.076547 8.954655 39 H 9.520518 7.720361 9.639777 5.078706 8.102524 40 H 7.200999 6.734177 7.695976 2.829911 5.651048 41 H 3.365518 5.460429 4.203079 3.164163 4.548231 42 H 3.387710 8.136715 4.853401 6.939341 6.106340 43 H 2.135906 8.095420 4.139158 6.579042 4.616532 44 H 2.859379 5.151554 2.734098 3.669844 2.548172 45 H 4.139260 4.588427 3.816300 2.582489 3.012355 46 H 4.255957 7.615125 6.286544 2.714979 3.065590 47 H 4.424811 8.716968 6.840499 3.929749 2.500263 48 H 3.054814 8.031557 5.741618 3.783749 2.478337 36 37 38 39 40 36 H 0.000000 37 H 2.318100 0.000000 38 H 4.715356 2.452745 0.000000 39 H 6.304311 4.953984 4.301159 0.000000 40 H 4.768933 4.298618 4.953906 2.467738 0.000000 41 H 8.245135 8.849904 10.142051 7.411968 5.509947 42 H 11.131429 12.302903 13.982194 11.640275 9.551568 43 H 9.770257 11.240818 13.214588 11.618730 9.303564 44 H 6.021748 7.145048 9.120186 8.400133 6.194507 45 H 4.841194 5.580816 7.417072 6.779536 4.697342 46 H 5.845874 6.916533 8.489845 6.406147 4.078664 47 H 5.397846 6.987859 8.880051 7.549738 5.170816 48 H 6.725351 8.140155 9.950327 8.114866 5.735857 41 42 43 44 45 41 H 0.000000 42 H 4.286444 0.000000 43 H 4.950341 2.521944 0.000000 44 H 4.500372 6.042668 4.588497 0.000000 45 H 4.571747 7.226825 6.122444 1.766738 0.000000 46 H 3.556728 6.395732 6.047159 4.796693 4.451432 47 H 4.945195 6.877812 5.966384 4.899319 4.834048 48 H 3.611229 5.137534 4.519661 4.420411 4.750893 46 47 48 46 H 0.000000 47 H 1.771014 0.000000 48 H 1.771689 1.767531 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): 0.2263002 0.0706531 0.0648530 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 3101.1366779830 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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-108710.chk" B after Tr= -0.000383 -0.000222 0.000290 Rot= 1.000000 0.000009 -0.000006 0.000008 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1406 620. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613916 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000899 -0.000001116 -0.000000947 2 9 -0.000000929 -0.000000466 0.000000077 3 9 0.000009983 -0.000001587 -0.000007443 4 8 0.000003881 -0.000002318 0.000003066 5 7 -0.000013453 -0.000000424 -0.000000965 6 7 0.000001185 0.000006249 -0.000004002 7 7 0.000005130 -0.000009010 0.000015086 8 7 -0.000007854 0.000004110 -0.000009073 9 7 -0.000012232 0.000008803 -0.000012811 10 6 0.000015228 0.000014490 -0.000002451 11 6 -0.000021954 -0.000016863 0.000006053 12 6 0.000004759 0.000002370 -0.000005467 13 6 -0.000024491 -0.000003750 0.000004023 14 6 0.000030937 0.000009612 0.000002648 15 6 -0.000013598 -0.000001524 0.000001334 16 6 0.000002790 -0.000010787 0.000004039 17 6 -0.000000905 -0.000002268 0.000000538 18 6 0.000000182 -0.000002726 0.000007982 19 6 0.000016599 -0.000013237 0.000017218 20 6 0.000004152 -0.000000342 -0.000005452 21 6 0.000004549 -0.000006544 0.000000181 22 6 -0.000005467 0.000004022 -0.000013206 23 6 0.000002590 -0.000000220 -0.000002937 24 6 -0.000011543 0.000006051 0.000001839 25 6 -0.000001154 0.000001389 0.000001534 26 6 0.000007998 -0.000004288 0.000000405 27 6 0.000011797 -0.000008557 -0.000002159 28 6 -0.000028413 0.000012363 0.000010998 29 6 0.000019502 -0.000004041 -0.000009576 30 6 -0.000004909 0.000001276 0.000010370 31 6 -0.000004693 0.000006054 -0.000011380 32 1 0.000000890 0.000001723 0.000003066 33 1 0.000002332 0.000004773 -0.000003546 34 1 -0.000000913 0.000003563 -0.000005704 35 1 -0.000001408 0.000006974 -0.000001551 36 1 -0.000000967 -0.000001505 -0.000000202 37 1 -0.000001604 -0.000000405 0.000001454 38 1 0.000000471 -0.000001954 0.000002707 39 1 0.000003770 -0.000000844 -0.000000442 40 1 0.000002436 -0.000000912 -0.000000537 41 1 -0.000002160 0.000005209 0.000002025 42 1 0.000000170 0.000000718 0.000003249 43 1 -0.000002502 0.000000601 0.000001508 44 1 -0.000003093 0.000001450 -0.000000599 45 1 0.000000286 -0.000003009 0.000003242 46 1 0.000005496 0.000001823 0.000001732 47 1 0.000003632 -0.000002593 -0.000002074 48 1 0.000002595 -0.000002332 -0.000003846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030937 RMS 0.000007707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019867 RMS 0.000003981 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= -2.46D-08 DEPred=-2.16D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.11D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00227 0.00297 0.00393 0.00734 Eigenvalues --- 0.00870 0.01017 0.01273 0.01507 0.01572 Eigenvalues --- 0.01762 0.01834 0.01941 0.02040 0.02056 Eigenvalues --- 0.02114 0.02121 0.02140 0.02157 0.02159 Eigenvalues --- 0.02162 0.02188 0.02194 0.02201 0.02211 Eigenvalues --- 0.02228 0.02240 0.02260 0.02283 0.02287 Eigenvalues --- 0.02317 0.02415 0.02479 0.02510 0.02870 Eigenvalues --- 0.04105 0.04341 0.04547 0.05042 0.05434 Eigenvalues --- 0.05467 0.05602 0.05779 0.05973 0.06268 Eigenvalues --- 0.06903 0.08402 0.08599 0.09776 0.12885 Eigenvalues --- 0.15583 0.15867 0.15932 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16047 0.16275 0.16613 0.17330 Eigenvalues --- 0.18484 0.19185 0.20898 0.22038 0.22299 Eigenvalues --- 0.22535 0.22958 0.23111 0.23394 0.23747 Eigenvalues --- 0.24008 0.24443 0.24803 0.24872 0.24993 Eigenvalues --- 0.25004 0.25191 0.25259 0.25366 0.25771 Eigenvalues --- 0.26602 0.27257 0.28345 0.28745 0.29285 Eigenvalues --- 0.30337 0.32088 0.33395 0.34600 0.34701 Eigenvalues --- 0.34729 0.34817 0.35016 0.35063 0.35470 Eigenvalues --- 0.35607 0.35645 0.35677 0.35698 0.35756 Eigenvalues --- 0.35784 0.35942 0.36145 0.36240 0.36453 Eigenvalues --- 0.37060 0.37907 0.41027 0.41493 0.42159 Eigenvalues --- 0.42450 0.42971 0.43936 0.45200 0.45784 Eigenvalues --- 0.46324 0.46374 0.46444 0.46776 0.47201 Eigenvalues --- 0.47797 0.48173 0.49287 0.49388 0.50765 Eigenvalues --- 0.51222 0.51344 0.53292 0.54833 0.59001 Eigenvalues --- 0.63839 0.64570 1.30851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.22031382D-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: 1.48147 -0.28377 -0.15417 -0.04353 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062385 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30919 0.00000 0.00004 -0.00002 0.00002 3.30920 R2 3.26130 0.00000 -0.00002 0.00001 -0.00001 3.26129 R3 2.58617 0.00000 -0.00001 0.00001 -0.00000 2.58617 R4 2.56570 0.00001 0.00000 0.00003 0.00003 2.56573 R5 2.67353 0.00000 0.00000 0.00001 0.00002 2.67354 R6 1.84157 -0.00001 0.00001 -0.00001 -0.00001 1.84156 R7 2.57001 0.00001 0.00001 0.00001 0.00002 2.57003 R8 2.55212 -0.00001 -0.00001 -0.00002 -0.00003 2.55210 R9 2.74832 -0.00000 0.00000 -0.00001 -0.00001 2.74831 R10 2.49731 0.00001 -0.00001 0.00002 0.00001 2.49732 R11 2.57380 -0.00001 0.00001 -0.00003 -0.00002 2.57379 R12 2.49842 0.00001 0.00000 0.00002 0.00002 2.49844 R13 2.46078 -0.00001 -0.00003 -0.00000 -0.00003 2.46075 R14 2.61562 0.00000 0.00001 0.00000 0.00001 2.61563 R15 2.18500 -0.00002 -0.00000 -0.00001 -0.00001 2.18499 R16 2.03969 0.00000 0.00000 0.00000 0.00001 2.03970 R17 2.03845 0.00000 0.00001 0.00000 0.00001 2.03846 R18 2.95268 -0.00000 -0.00001 -0.00001 -0.00001 2.95267 R19 2.05890 0.00000 0.00001 0.00000 0.00001 2.05891 R20 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 R21 2.97827 -0.00002 -0.00001 -0.00006 -0.00007 2.97821 R22 2.89672 0.00000 -0.00002 0.00002 -0.00000 2.89672 R23 2.91451 0.00000 -0.00000 0.00002 0.00001 2.91452 R24 2.85461 0.00000 0.00001 -0.00000 0.00001 2.85461 R25 2.06200 0.00001 0.00001 0.00001 0.00002 2.06202 R26 2.06118 0.00000 -0.00000 0.00001 0.00001 2.06119 R27 2.06344 -0.00000 0.00001 -0.00001 -0.00000 2.06344 R28 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R29 2.59063 0.00000 0.00000 0.00000 0.00001 2.59064 R30 2.03716 0.00000 -0.00000 0.00000 -0.00000 2.03716 R31 2.78464 -0.00000 -0.00000 -0.00000 -0.00001 2.78463 R32 2.70107 0.00001 0.00001 0.00001 0.00002 2.70109 R33 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65389 R34 2.65213 -0.00000 -0.00001 -0.00000 -0.00001 2.65212 R35 2.61920 -0.00001 -0.00000 -0.00001 -0.00002 2.61919 R36 2.04647 0.00000 -0.00000 0.00000 0.00000 2.04647 R37 2.65229 -0.00000 -0.00001 0.00000 -0.00001 2.65228 R38 2.04607 0.00000 -0.00000 0.00001 0.00001 2.04608 R39 2.64966 -0.00000 -0.00001 -0.00000 -0.00001 2.64965 R40 2.62195 -0.00000 0.00001 -0.00001 -0.00000 2.62195 R41 2.04623 0.00000 -0.00000 0.00001 0.00001 2.04624 R42 2.04404 0.00000 -0.00000 -0.00000 -0.00000 2.04404 R43 2.64307 0.00000 0.00001 -0.00000 0.00001 2.64307 R44 2.63794 0.00001 -0.00001 0.00002 0.00001 2.63795 R45 2.61643 -0.00000 -0.00001 0.00000 -0.00001 2.61642 R46 2.04155 -0.00000 -0.00000 -0.00001 -0.00001 2.04154 R47 2.61655 -0.00001 0.00000 -0.00002 -0.00002 2.61653 R48 2.63094 0.00001 -0.00000 0.00002 0.00002 2.63096 R49 2.04503 -0.00000 -0.00000 -0.00001 -0.00001 2.04502 R50 2.61625 -0.00001 0.00001 -0.00002 -0.00001 2.61624 R51 2.04572 0.00000 0.00000 0.00000 0.00000 2.04573 A1 1.55880 0.00000 -0.00000 -0.00000 -0.00000 1.55880 A2 1.87775 -0.00000 -0.00003 0.00001 -0.00002 1.87772 A3 1.90612 -0.00001 -0.00000 -0.00001 -0.00002 1.90610 A4 2.11143 0.00001 -0.00002 0.00005 0.00003 2.11146 A5 2.26564 -0.00000 0.00002 -0.00004 -0.00002 2.26562 A6 1.79357 0.00001 -0.00000 0.00003 0.00002 1.79359 A7 1.79253 0.00001 -0.00001 0.00003 0.00002 1.79255 A8 1.96803 0.00000 0.00002 -0.00000 0.00002 1.96806 A9 2.00420 -0.00001 0.00000 -0.00003 -0.00003 2.00418 A10 2.12512 0.00001 0.00001 0.00001 0.00002 2.12514 A11 2.15384 0.00001 -0.00002 0.00003 0.00001 2.15384 A12 1.92835 -0.00000 0.00001 -0.00001 0.00000 1.92836 A13 2.14997 0.00001 -0.00001 0.00005 0.00004 2.15001 A14 2.20483 -0.00001 0.00000 -0.00004 -0.00004 2.20479 A15 1.98720 0.00000 0.00000 0.00001 0.00001 1.98720 A16 1.89587 -0.00000 -0.00001 0.00000 -0.00001 1.89586 A17 1.85121 -0.00000 -0.00003 0.00002 -0.00001 1.85120 A18 1.92632 -0.00000 -0.00000 -0.00000 -0.00001 1.92631 A19 1.90762 -0.00000 0.00003 -0.00003 0.00000 1.90762 A20 1.89220 0.00000 0.00002 0.00000 0.00002 1.89222 A21 1.91665 -0.00000 0.00002 -0.00003 -0.00000 1.91665 A22 1.92522 0.00000 -0.00002 0.00003 0.00001 1.92523 A23 1.86456 -0.00000 -0.00001 -0.00002 -0.00003 1.86453 A24 1.90128 -0.00000 -0.00002 0.00000 -0.00002 1.90126 A25 1.92442 0.00000 0.00001 0.00001 0.00003 1.92444 A26 1.93166 -0.00000 0.00002 -0.00000 0.00002 1.93167 A27 1.95875 0.00000 0.00001 0.00002 0.00002 1.95878 A28 1.93557 0.00001 0.00003 0.00003 0.00005 1.93562 A29 1.87866 -0.00001 -0.00004 -0.00001 -0.00005 1.87861 A30 1.91385 -0.00001 0.00000 -0.00005 -0.00005 1.91380 A31 1.89322 0.00000 0.00001 0.00002 0.00003 1.89325 A32 1.88137 0.00000 -0.00001 0.00000 -0.00000 1.88137 A33 1.93408 -0.00001 -0.00001 -0.00005 -0.00006 1.93402 A34 1.92030 0.00001 0.00002 0.00003 0.00004 1.92034 A35 1.93278 0.00001 -0.00001 0.00004 0.00003 1.93281 A36 1.89310 0.00000 0.00000 -0.00001 -0.00000 1.89309 A37 1.89522 -0.00000 0.00000 -0.00002 -0.00002 1.89520 A38 1.88719 -0.00000 -0.00001 0.00001 0.00001 1.88719 A39 1.97908 -0.00000 -0.00001 0.00001 -0.00001 1.97907 A40 2.13350 0.00000 -0.00007 0.00005 -0.00003 2.13348 A41 2.17040 -0.00000 0.00009 -0.00006 0.00003 2.17043 A42 1.93093 -0.00000 0.00002 -0.00000 0.00001 1.93094 A43 2.10232 0.00000 -0.00002 -0.00001 -0.00002 2.10230 A44 2.24971 0.00000 0.00000 0.00001 0.00001 2.24972 A45 1.98787 -0.00000 -0.00002 -0.00000 -0.00003 1.98785 A46 2.08971 -0.00000 -0.00000 -0.00001 -0.00001 2.08970 A47 2.20549 0.00000 0.00002 0.00001 0.00004 2.20552 A48 2.11579 -0.00000 0.00001 -0.00001 0.00000 2.11579 A49 2.09760 0.00000 0.00001 0.00001 0.00002 2.09762 A50 2.06979 -0.00000 -0.00002 -0.00000 -0.00003 2.06977 A51 2.11127 0.00000 0.00001 0.00000 0.00001 2.11129 A52 2.09864 0.00000 0.00001 0.00001 0.00002 2.09866 A53 2.07315 -0.00000 -0.00002 -0.00001 -0.00003 2.07312 A54 2.09298 0.00000 0.00001 0.00001 0.00002 2.09300 A55 2.09851 -0.00000 -0.00000 0.00000 0.00000 2.09851 A56 2.09166 -0.00000 -0.00001 -0.00001 -0.00002 2.09164 A57 2.09628 0.00000 0.00001 0.00001 0.00001 2.09629 A58 2.09865 0.00000 0.00002 0.00001 0.00002 2.09867 A59 2.08825 -0.00001 -0.00002 -0.00001 -0.00003 2.08822 A60 2.09383 0.00000 0.00001 0.00001 0.00002 2.09385 A61 2.09154 -0.00000 -0.00001 -0.00001 -0.00002 2.09152 A62 2.09782 -0.00000 -0.00000 -0.00000 -0.00001 2.09781 A63 2.11020 -0.00000 0.00001 -0.00001 0.00001 2.11020 A64 2.08410 0.00000 0.00000 0.00002 0.00002 2.08412 A65 2.08886 -0.00000 -0.00001 -0.00001 -0.00002 2.08884 A66 2.09961 0.00000 -0.00001 0.00000 -0.00000 2.09960 A67 2.14939 0.00000 0.00000 -0.00000 0.00000 2.14939 A68 2.03414 -0.00000 0.00000 -0.00000 0.00000 2.03414 A69 2.09358 -0.00001 0.00000 -0.00002 -0.00002 2.09356 A70 2.08939 -0.00000 0.00001 -0.00001 0.00000 2.08939 A71 2.10021 0.00001 -0.00001 0.00003 0.00002 2.10023 A72 2.06663 -0.00000 -0.00000 -0.00001 -0.00001 2.06662 A73 2.07147 -0.00001 -0.00000 -0.00002 -0.00002 2.07144 A74 2.14509 0.00001 0.00000 0.00003 0.00004 2.14513 A75 2.05689 -0.00000 -0.00001 -0.00001 -0.00002 2.05687 A76 2.10491 0.00000 0.00001 0.00000 0.00002 2.10493 A77 2.12139 0.00000 -0.00000 0.00001 0.00000 2.12139 A78 2.08022 -0.00000 0.00001 -0.00001 0.00000 2.08022 A79 2.11829 0.00000 -0.00001 0.00002 0.00001 2.11830 A80 2.08468 -0.00000 -0.00000 -0.00001 -0.00001 2.08466 A81 2.08324 -0.00000 0.00001 -0.00001 -0.00000 2.08323 A82 2.04348 -0.00000 0.00000 -0.00000 -0.00000 2.04348 A83 2.15646 0.00000 -0.00001 0.00001 0.00000 2.15647 A84 3.14032 0.00000 0.00001 0.00001 0.00002 3.14034 A85 3.14355 -0.00000 0.00004 -0.00005 -0.00001 3.14354 D1 -0.00100 -0.00000 -0.00003 0.00001 -0.00001 -0.00101 D2 3.11953 -0.00000 -0.00006 -0.00001 -0.00008 3.11946 D3 0.00714 0.00000 0.00001 -0.00001 -0.00000 0.00714 D4 -3.11342 0.00000 -0.00008 0.00000 -0.00008 -3.11350 D5 1.27956 -0.00000 -0.00028 0.00020 -0.00008 1.27948 D6 -0.81614 0.00000 -0.00025 0.00019 -0.00006 -0.81620 D7 -2.91664 0.00000 -0.00026 0.00019 -0.00007 -2.91670 D8 -0.00311 0.00000 0.00002 0.00000 0.00003 -0.00309 D9 3.14094 -0.00000 -0.00013 0.00005 -0.00008 3.14086 D10 0.00237 0.00000 -0.00003 0.00002 -0.00001 0.00236 D11 -3.13107 -0.00000 0.00001 -0.00004 -0.00003 -3.13110 D12 3.14122 0.00000 0.00014 -0.00003 0.00011 3.14133 D13 0.00778 -0.00000 0.00018 -0.00009 0.00009 0.00787 D14 -1.64397 -0.00000 0.00002 -0.00004 -0.00003 -1.64400 D15 2.48522 -0.00000 0.00003 -0.00004 -0.00001 2.48521 D16 0.45439 -0.00000 0.00003 -0.00006 -0.00002 0.45437 D17 1.50065 -0.00000 -0.00017 0.00001 -0.00016 1.50049 D18 -0.65335 -0.00000 -0.00016 0.00001 -0.00015 -0.65349 D19 -2.68417 -0.00000 -0.00016 -0.00000 -0.00016 -2.68433 D20 0.00296 -0.00000 -0.00001 -0.00002 -0.00003 0.00293 D21 3.13760 -0.00000 -0.00002 0.00000 -0.00002 3.13758 D22 -0.00161 0.00000 -0.00001 0.00003 0.00002 -0.00159 D23 -3.13612 0.00000 0.00001 0.00000 0.00001 -3.13611 D24 -0.00052 -0.00000 0.00002 -0.00003 -0.00001 -0.00053 D25 3.13260 0.00000 -0.00002 0.00004 0.00002 3.13262 D26 -0.00547 0.00000 0.00003 -0.00002 0.00002 -0.00545 D27 -3.12548 0.00000 0.00007 0.00001 0.00009 -3.12539 D28 0.01129 0.00000 -0.00003 0.00001 -0.00002 0.01127 D29 3.13743 -0.00000 -0.00000 -0.00001 -0.00001 3.13742 D30 0.93041 -0.00000 -0.00007 0.00003 -0.00004 0.93037 D31 3.04061 0.00000 -0.00010 0.00006 -0.00004 3.04057 D32 -1.11961 0.00000 -0.00008 0.00006 -0.00002 -1.11963 D33 3.06777 -0.00000 -0.00009 0.00004 -0.00005 3.06771 D34 -1.10522 -0.00000 -0.00012 0.00006 -0.00006 -1.10528 D35 1.01774 0.00000 -0.00010 0.00007 -0.00003 1.01771 D36 -1.13590 -0.00000 -0.00005 0.00002 -0.00004 -1.13594 D37 0.97429 0.00000 -0.00008 0.00004 -0.00004 0.97425 D38 3.09726 0.00000 -0.00006 0.00005 -0.00001 3.09724 D39 -1.07933 0.00000 -0.00003 -0.00000 -0.00003 -1.07936 D40 1.06787 -0.00000 -0.00001 -0.00004 -0.00005 1.06783 D41 3.12195 0.00000 -0.00002 -0.00003 -0.00005 3.12191 D42 3.09892 0.00000 -0.00003 0.00001 -0.00003 3.09890 D43 -1.03706 -0.00000 -0.00001 -0.00003 -0.00004 -1.03709 D44 1.01702 0.00000 -0.00002 -0.00002 -0.00004 1.01698 D45 0.98037 0.00000 -0.00005 -0.00001 -0.00006 0.98031 D46 3.12757 -0.00000 -0.00002 -0.00005 -0.00007 3.12750 D47 -1.10153 -0.00000 -0.00004 -0.00004 -0.00007 -1.10161 D48 -0.01624 0.00000 -0.00002 0.00004 0.00002 -0.01622 D49 3.13692 -0.00000 -0.00000 0.00003 0.00003 3.13694 D50 2.06573 0.00000 0.00001 0.00001 0.00002 2.06574 D51 -1.06430 -0.00000 0.00003 -0.00001 0.00002 -1.06428 D52 -2.11262 0.00000 0.00000 0.00002 0.00002 -2.11260 D53 1.04054 -0.00000 0.00002 0.00000 0.00003 1.04057 D54 1.02986 0.00000 -0.00007 -0.00008 -0.00015 1.02971 D55 3.12336 0.00000 -0.00006 -0.00010 -0.00016 3.12320 D56 -1.07450 0.00000 -0.00006 -0.00005 -0.00010 -1.07461 D57 -1.12953 -0.00000 -0.00010 -0.00009 -0.00019 -1.12972 D58 0.96398 -0.00000 -0.00009 -0.00011 -0.00021 0.96377 D59 3.04930 -0.00000 -0.00009 -0.00006 -0.00015 3.04914 D60 3.10321 -0.00000 -0.00010 -0.00007 -0.00018 3.10303 D61 -1.08647 -0.00000 -0.00009 -0.00010 -0.00019 -1.08666 D62 0.99885 0.00000 -0.00009 -0.00004 -0.00013 0.99871 D63 2.32348 -0.00000 0.00027 -0.00008 0.00019 2.32367 D64 -0.84153 -0.00000 0.00023 -0.00011 0.00012 -0.84141 D65 -1.78679 0.00000 0.00030 -0.00008 0.00022 -1.78657 D66 1.33138 0.00000 0.00026 -0.00011 0.00015 1.33153 D67 0.27105 0.00000 0.00031 -0.00009 0.00022 0.27127 D68 -2.89396 0.00000 0.00026 -0.00012 0.00015 -2.89381 D69 -0.01178 -0.00000 0.00001 0.00000 0.00001 -0.01177 D70 -3.13671 -0.00000 -0.00002 0.00002 -0.00000 -3.13671 D71 3.10652 -0.00000 0.00011 -0.00001 0.00010 3.10662 D72 -0.01841 0.00000 0.00008 0.00001 0.00009 -0.01832 D73 2.87387 0.00000 0.00083 0.00010 0.00093 2.87480 D74 -0.27108 0.00000 0.00083 0.00009 0.00092 -0.27016 D75 -0.28527 0.00000 0.00086 0.00008 0.00094 -0.28432 D76 2.85297 0.00000 0.00086 0.00007 0.00093 2.85390 D77 3.12736 -0.00000 0.00004 -0.00002 0.00002 3.12738 D78 -0.03146 -0.00000 0.00008 -0.00002 0.00006 -0.03140 D79 -0.01093 -0.00000 0.00004 -0.00001 0.00004 -0.01089 D80 3.11344 -0.00000 0.00008 -0.00001 0.00007 3.11350 D81 -3.12921 0.00000 -0.00003 0.00001 -0.00002 -3.12923 D82 0.00529 0.00000 -0.00003 0.00001 -0.00002 0.00527 D83 0.00911 0.00000 -0.00003 0.00001 -0.00003 0.00908 D84 -3.13957 -0.00000 -0.00003 0.00000 -0.00003 -3.13960 D85 0.00538 -0.00000 -0.00002 0.00000 -0.00002 0.00536 D86 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11923 0.00000 -0.00006 0.00001 -0.00005 -3.11929 D88 0.01332 0.00000 -0.00004 0.00001 -0.00003 0.01329 D89 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D90 0.00216 0.00000 -0.00001 0.00001 0.00000 0.00217 D91 0.00869 0.00000 -0.00002 0.00001 -0.00001 0.00868 D92 -3.13042 0.00000 -0.00003 0.00000 -0.00003 -3.13045 D93 3.14013 -0.00000 0.00001 -0.00002 -0.00001 3.14011 D94 0.00035 -0.00000 0.00000 -0.00002 -0.00002 0.00033 D95 -0.00395 -0.00000 0.00002 -0.00001 0.00000 -0.00395 D96 3.13945 -0.00000 0.00001 -0.00001 0.00000 3.13945 D97 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00177 D98 -3.13626 0.00000 0.00000 0.00001 0.00001 -3.13625 D99 3.13800 0.00000 0.00001 0.00000 0.00001 3.13801 D100 0.00351 0.00000 0.00001 0.00000 0.00001 0.00353 D101 -3.13239 -0.00000 0.00003 -0.00002 0.00000 -3.13239 D102 0.00819 -0.00000 0.00002 -0.00006 -0.00003 0.00816 D103 -0.00162 0.00000 0.00001 -0.00001 -0.00000 -0.00162 D104 3.13896 -0.00000 0.00000 -0.00004 -0.00004 3.13892 D105 -0.00847 -0.00000 -0.00002 -0.00000 -0.00002 -0.00849 D106 3.13272 -0.00000 -0.00003 0.00001 -0.00002 3.13270 D107 -3.13890 -0.00000 -0.00000 -0.00002 -0.00002 -3.13892 D108 0.00229 -0.00000 -0.00001 -0.00001 -0.00001 0.00228 D109 -3.14127 0.00000 -0.00001 0.00002 0.00001 -3.14125 D110 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D111 0.00134 0.00000 -0.00000 0.00005 0.00005 0.00139 D112 -3.14029 0.00000 0.00001 0.00005 0.00006 -3.14023 D113 -3.14111 -0.00000 -0.00000 -0.00001 -0.00001 -3.14112 D114 -0.00031 0.00000 0.00002 -0.00001 0.00000 -0.00030 D115 0.00052 -0.00000 -0.00001 -0.00001 -0.00002 0.00050 D116 3.14133 -0.00000 0.00001 -0.00001 -0.00001 3.14132 D117 0.00008 0.00000 0.00001 -0.00001 0.00001 0.00008 D118 -3.14085 0.00000 0.00001 0.00001 0.00003 -3.14082 D119 -3.14072 -0.00000 -0.00001 -0.00000 -0.00001 -3.14073 D120 0.00154 0.00000 -0.00001 0.00002 0.00001 0.00155 D121 3.13966 0.00000 -0.00001 0.00003 0.00002 3.13968 D122 -0.00154 0.00000 -0.00000 0.00001 0.00001 -0.00153 D123 -0.00259 -0.00000 -0.00001 0.00001 -0.00000 -0.00259 D124 3.13940 0.00000 -0.00000 -0.00000 -0.00001 3.13939 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003799 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-1.089794D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939223 8.047333 6.740122 2 9 0 -2.010607 10.800554 2.734155 3 9 0 2.405051 9.316243 -0.075375 4 8 0 1.115002 8.455824 4.466126 5 7 0 1.106628 11.279655 5.074062 6 7 0 2.088638 11.095488 5.996747 7 7 0 2.655735 12.749671 4.563145 8 7 0 -0.477408 7.368904 6.511904 9 7 0 3.723968 4.060304 11.975368 10 6 0 2.990817 11.995421 5.646584 11 6 0 1.468086 12.272064 4.232423 12 6 0 -0.102313 10.471513 5.096082 13 6 0 -0.040283 9.216090 4.167952 14 6 0 -1.337819 8.350027 4.391803 15 6 0 -1.383868 7.117802 3.465417 16 6 0 -1.448583 7.907422 5.831849 17 6 0 -2.155234 7.326178 8.097945 18 6 0 -0.848050 7.036521 7.803403 19 6 0 2.956642 4.566170 11.273787 20 6 0 0.133435 6.411257 8.707347 21 6 0 -0.088880 6.349188 10.092630 22 6 0 0.830128 5.744957 10.936054 23 6 0 2.005975 5.189935 10.407644 24 6 0 2.243534 5.253592 9.027250 25 6 0 1.315998 5.858866 8.191542 26 6 0 0.077416 9.645569 2.701183 27 6 0 1.199061 9.284032 1.947899 28 6 0 1.303082 9.685085 0.626794 29 6 0 0.334164 10.444103 -0.007423 30 6 0 -0.788255 10.813099 0.729026 31 6 0 -0.890759 10.412014 2.050139 32 1 0 3.914587 12.115791 6.191732 33 1 0 0.847514 12.610581 3.417621 34 1 0 0.960595 8.007116 5.317298 35 1 0 -2.199359 8.981831 4.169922 36 1 0 -2.700065 7.143802 9.010098 37 1 0 -0.979858 6.789926 10.522377 38 1 0 0.648351 5.706763 12.002742 39 1 0 3.150627 4.828147 8.616538 40 1 0 1.501633 5.900987 7.126763 41 1 0 1.981177 8.692998 2.401885 42 1 0 0.453883 10.737284 -1.042227 43 1 0 -1.580734 11.405494 0.289746 44 1 0 -0.947780 11.102684 4.824272 45 1 0 -0.230972 10.149959 6.128090 46 1 0 -0.516015 6.477586 3.628673 47 1 0 -2.285769 6.534863 3.663059 48 1 0 -1.399250 7.422319 2.417790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948770 0.000000 3 F 8.753422 5.440098 0.000000 4 O 4.666332 4.273980 4.798935 0.000000 5 N 5.439905 3.927068 5.661942 2.888542 0.000000 6 N 5.926486 5.247409 6.335337 3.202904 1.360003 7 N 7.625927 5.377640 5.776430 4.562937 2.195841 8 N 2.563763 5.329006 7.449359 2.811116 4.457637 9 N 9.364952 12.795169 13.213057 9.083834 10.324608 10 C 7.207538 5.909670 6.345229 4.176232 2.095297 11 C 6.600097 4.063429 5.307721 3.839658 1.350513 12 C 4.077692 3.054268 5.862209 2.437560 1.454344 13 C 4.047950 2.906626 4.898522 1.414777 2.528782 14 C 2.858447 3.034060 5.907480 2.456225 3.876018 15 C 3.742572 3.806600 5.632607 3.006006 5.109924 16 C 1.751155 4.275721 7.192396 2.955995 4.298290 17 C 1.725800 6.392374 9.568684 5.016039 5.950932 18 C 2.554468 6.420028 8.823545 4.123762 5.410569 19 C 8.211811 11.681885 12.315476 8.053900 9.323627 20 C 3.998493 7.716337 9.525513 4.809541 6.152167 21 C 4.716721 8.812199 10.881702 6.127381 7.136159 22 C 6.092191 10.044898 11.682724 7.020679 8.066739 23 C 6.787520 10.319613 11.272949 6.838239 8.144974 24 C 6.316400 9.405825 9.969403 5.686100 7.296142 25 C 5.000291 8.078964 9.026706 4.545693 6.256794 26 C 5.288430 2.386403 3.638079 2.367931 3.059423 27 C 6.451373 3.635933 2.355651 2.652255 3.709979 28 C 7.619196 4.082374 1.357727 4.035706 4.728577 29 C 7.873305 3.625087 2.359080 4.957378 5.207335 30 C 6.957686 2.348370 3.617298 4.810930 4.763150 31 C 5.637717 1.368540 4.071963 3.699560 3.726455 32 H 7.989230 6.985171 7.028001 4.920442 3.135752 33 H 6.797178 3.451403 5.047732 4.293357 2.140631 34 H 4.151460 4.827418 5.734212 0.974513 3.284813 35 H 2.833128 2.324824 6.271759 3.368888 4.126380 36 H 2.454864 7.296208 10.645541 6.076498 6.862112 37 H 4.441356 8.820657 11.408429 6.621317 7.361741 38 H 6.785582 10.905203 12.727736 8.035900 8.903580 39 H 7.139353 9.844309 9.810620 5.876201 7.638653 40 H 4.947474 7.458994 8.021904 3.708864 5.770588 41 H 6.591472 4.526205 2.589387 2.251133 3.820492 42 H 8.905838 4.509853 2.600234 5.998673 6.174887 43 H 7.397978 2.554579 4.514949 5.780111 5.488846 44 H 4.119647 2.364207 6.199950 3.374789 2.077091 45 H 3.482849 3.887051 6.791662 2.728344 2.043615 46 H 4.244662 4.660688 5.505504 2.697215 5.270862 47 H 3.490398 4.374322 6.611789 3.987511 6.001028 48 H 4.630843 3.447653 4.927020 3.403715 5.311708 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.553834 6.524331 0.000000 9 N 9.376142 11.471150 7.645119 0.000000 10 C 1.321522 1.361989 5.846540 10.176302 0.000000 11 C 2.209583 1.322118 5.746473 11.509788 2.096448 12 C 2.449655 3.616747 3.430951 10.152271 3.491820 13 C 3.377711 4.462162 3.016170 10.085012 4.370195 14 C 4.674827 5.944299 2.489525 10.076402 5.796591 15 C 5.855588 7.017218 3.188386 10.385449 6.905544 16 C 4.764754 6.473207 1.302174 8.904967 6.037742 17 C 6.052535 8.065638 2.309210 7.763077 7.368368 18 C 5.325726 7.444183 1.384133 6.867789 6.631702 19 C 8.439940 10.587396 6.505656 1.156246 9.319891 20 C 5.754320 7.981974 2.471879 5.394337 6.979670 21 C 6.636656 8.892373 3.743310 4.829234 7.818683 22 C 7.389775 9.644316 4.890804 3.506072 8.468493 23 C 7.371459 9.577576 5.108022 2.585600 8.363746 24 C 6.582985 8.734377 4.266736 3.508137 7.578892 25 C 5.730297 7.902111 2.884043 4.832234 6.851215 26 C 4.124078 4.444106 4.473547 11.423793 4.762888 27 C 4.523923 4.579526 5.225744 11.585017 4.923646 28 C 5.607381 5.168773 6.570339 12.895309 5.777923 29 C 6.289081 5.620982 7.253766 13.993961 6.436785 30 C 6.008755 5.505620 6.738010 13.872297 6.313609 31 C 4.991959 4.935327 5.416523 12.655042 5.523425 32 H 2.100744 2.153789 6.474957 9.918552 1.079363 33 H 3.238485 2.145049 6.229381 12.434479 3.152848 34 H 3.357405 5.092551 1.975412 8.218483 4.487406 35 H 5.117788 6.158180 3.324384 10.965046 6.180630 36 H 6.901289 8.937883 3.351395 7.718095 8.199853 37 H 6.959516 9.178701 4.083083 5.629210 8.163137 38 H 8.196631 10.439336 5.846310 3.488696 9.243112 39 H 6.875368 8.912096 4.903832 3.492856 7.759896 40 H 5.348304 7.403281 2.539575 5.642327 6.445986 41 H 4.325105 4.645715 4.968915 10.777326 4.738507 42 H 7.235184 6.349650 8.323351 14.991107 7.263549 43 H 6.791925 6.165746 7.498442 14.786664 7.067023 44 H 3.254932 3.970652 4.124374 11.070615 4.121374 45 H 2.508360 4.188154 2.818210 9.322881 3.743996 46 H 5.806635 7.090296 3.018106 9.668922 6.842247 47 H 6.736530 7.990773 3.475876 10.551534 7.848212 48 H 6.202134 7.030372 4.196953 11.353317 7.114145 11 12 13 14 15 11 C 0.000000 12 C 2.540481 0.000000 13 C 3.408565 1.562485 0.000000 14 C 4.825026 2.554053 1.575999 0.000000 15 C 5.940400 3.943200 2.588743 1.542300 0.000000 16 C 5.487733 2.988035 2.542532 1.510596 2.495533 17 C 7.247930 4.808201 4.846610 3.930894 4.700929 18 C 6.747392 4.436764 4.315033 3.688385 4.371707 19 C 10.544071 9.077132 9.005344 8.951072 9.290936 20 C 7.493684 5.438979 5.338855 4.954527 5.502657 21 C 8.476239 6.477594 6.582043 6.169492 6.796154 22 C 9.378101 7.570670 7.655951 7.369777 7.911820 23 C 9.411654 7.781557 7.702652 7.573472 7.962551 24 C 8.535258 6.941453 6.673079 6.625811 6.896906 25 C 7.538360 5.733235 5.412922 5.261810 5.586632 26 C 3.343222 2.539690 1.532878 2.557247 3.018114 27 C 3.770909 3.607595 2.543467 3.644281 3.696882 28 C 4.440748 4.750594 3.816331 4.788739 4.676369 29 C 4.754316 5.122210 4.368293 5.151103 5.106518 30 C 4.415138 4.433777 3.864727 4.447997 4.636574 31 C 3.712990 3.146896 2.576562 3.151990 3.619116 32 H 3.138261 4.476559 5.305181 6.708836 7.777295 33 H 1.078706 2.880107 3.588001 4.886413 5.928910 34 H 4.429930 2.692947 1.945346 2.501366 3.117186 35 H 4.927442 2.733958 2.171748 1.091173 2.153127 36 H 8.154676 5.756865 5.900441 4.963804 5.698819 37 H 8.695389 6.615803 6.866425 6.336087 7.076116 38 H 10.205538 8.424267 8.612405 8.298078 8.888580 39 H 8.801325 7.404243 7.016115 7.099167 7.234515 40 H 6.997783 5.252239 4.703401 4.641152 4.817905 41 H 4.052635 3.842232 2.734761 3.884988 3.864695 42 H 5.586241 6.169184 5.450155 6.199828 6.066039 43 H 5.058750 5.114579 4.712426 5.120718 5.339283 44 H 2.748480 1.089528 2.193978 2.813588 4.232722 45 H 3.314164 1.088572 2.179590 2.734878 4.196781 46 H 6.154442 4.275031 2.831351 2.182605 1.090733 47 H 6.879758 4.724219 3.533568 2.173591 1.091927 48 H 5.918998 4.260619 2.850872 2.182004 1.091096 16 17 18 19 20 16 C 0.000000 17 C 2.443848 0.000000 18 C 2.237439 1.370906 0.000000 19 C 7.757878 6.620793 5.711557 0.000000 20 C 3.606907 2.538987 1.473561 4.238097 0.000000 21 C 4.736152 3.033661 2.507853 3.721490 1.404381 22 C 5.993471 4.412200 3.781260 2.454723 2.428266 23 C 6.344809 5.216695 4.282220 1.429355 2.808744 24 C 5.557439 4.950594 3.772868 2.455199 2.427971 25 C 4.172247 3.769776 2.494119 3.723306 1.403441 26 C 3.892415 6.284054 5.804848 10.372067 6.821870 27 C 4.897973 7.273757 6.597643 10.598090 7.421491 28 C 6.150149 8.564022 7.946444 11.928789 8.796667 29 C 6.611356 9.034132 8.603386 12.988195 9.604757 30 C 5.909128 8.266088 8.019534 12.815630 9.158566 31 C 4.570063 6.906318 6.670519 11.578086 7.834120 32 H 6.826674 7.963465 7.146970 9.151051 7.291580 33 H 5.763702 7.671170 7.292474 11.440294 8.180632 34 H 2.465530 4.231319 3.223968 7.162687 3.837107 35 H 2.116606 4.262922 4.337332 9.825850 5.712968 36 H 3.500085 1.078020 2.213048 6.615648 2.942278 37 H 4.844539 2.747171 2.733314 4.583202 2.162671 38 H 6.878950 5.072478 4.652088 2.675918 3.408970 39 H 6.195898 5.887381 4.639776 2.677169 3.408509 40 H 3.795571 4.043147 2.695977 4.593103 2.151880 41 H 4.913759 7.170996 6.318610 9.833254 6.955526 42 H 7.673357 10.098805 9.676561 14.001095 10.671053 43 H 6.555064 8.828297 8.722373 13.711794 9.936638 44 H 3.387582 5.141680 5.041711 9.978315 6.185206 45 H 2.568911 3.944217 3.589005 8.235156 4.556671 46 H 2.787131 4.835446 4.225048 8.611657 5.120461 47 H 2.699713 4.506820 4.411479 9.448906 5.595772 48 H 3.448703 5.731048 5.427475 10.274243 6.552091 21 22 23 24 25 21 C 0.000000 22 C 1.386014 0.000000 23 C 2.414854 1.403525 0.000000 24 C 2.788462 2.425426 1.402132 0.000000 25 C 2.414173 2.789514 2.415501 1.387475 0.000000 26 C 8.094891 9.143000 9.108323 8.000040 6.783601 27 C 8.752641 9.666855 9.432922 8.212951 7.122395 28 C 10.132512 11.046680 10.787282 9.544120 8.477354 29 C 10.906803 11.920052 11.784517 10.593036 9.445180 30 C 10.396764 11.510372 11.537042 10.438409 9.201166 31 C 9.046061 10.183435 10.271760 9.225680 7.957246 32 H 8.031094 8.521150 8.329718 7.610674 7.064065 33 H 9.199871 10.181549 10.260041 9.356394 8.282238 34 H 5.162743 6.058449 5.911087 4.794952 3.605907 35 H 6.816407 8.089233 8.424517 7.565230 6.187413 36 H 2.936251 4.257738 5.283705 5.292670 4.295329 37 H 1.082948 2.130525 3.389444 3.871174 3.401561 38 H 2.145867 1.082739 2.157451 3.406395 3.872225 39 H 3.871280 3.406671 2.156195 1.082822 2.146827 40 H 3.395140 3.871170 3.394721 2.140417 1.081660 41 H 8.302176 9.102082 8.738663 7.469525 6.480347 42 H 11.980609 12.982453 12.817239 11.604658 10.478773 43 H 11.130516 12.296251 12.404415 11.349665 10.079410 44 H 7.147659 8.319860 8.652127 7.877904 6.630296 45 H 5.493963 6.606549 6.922453 6.205056 5.006439 46 H 6.479326 7.466370 7.346627 6.185298 4.955690 47 H 6.797071 7.951681 8.106622 7.136581 5.825535 48 H 7.859506 8.963509 8.967545 7.852274 6.569107 26 27 28 29 30 26 C 0.000000 27 C 1.398654 0.000000 28 C 2.409753 1.384551 0.000000 29 C 2.835511 2.432509 1.384609 0.000000 30 C 2.449881 2.788033 2.378352 1.392243 0.000000 31 C 1.395944 2.377003 2.714272 2.394792 1.384455 32 H 5.745416 5.779537 6.610357 7.351428 7.324950 33 H 3.146050 3.653710 4.068757 4.085105 3.624255 34 H 3.210699 3.611125 4.993366 5.889310 5.655463 35 H 2.789524 4.071605 5.031442 5.099724 4.145421 36 H 7.333188 8.346162 9.631360 10.070463 9.257155 37 H 8.393069 9.191840 10.560129 11.223028 10.589257 38 H 10.117270 10.686439 12.069296 12.914533 12.459341 39 H 8.224573 8.254348 9.530964 10.669777 10.655858 40 H 5.969594 6.193317 7.523857 8.538121 8.384717 41 H 2.149715 1.080338 2.143594 3.403496 3.868209 42 H 3.917485 3.407064 2.147997 1.082177 2.164715 43 H 3.414942 3.870056 3.374878 2.163196 1.082553 44 H 2.771591 4.023672 4.969385 5.042062 4.108570 45 H 3.477528 4.502090 5.730068 6.168502 5.468108 46 H 3.353880 3.693592 4.754833 5.447683 5.222905 47 H 4.023225 4.758544 5.658856 5.968135 5.399481 48 H 2.683970 3.230789 3.953527 4.244709 3.837008 31 32 33 34 35 31 C 0.000000 32 H 6.568637 0.000000 33 H 3.118541 4.165026 0.000000 34 H 4.459302 5.135359 4.981310 0.000000 35 H 2.872513 7.161686 4.797626 3.500264 0.000000 36 H 7.899103 8.741710 8.587596 5.270912 5.201574 37 H 9.214460 8.430595 9.364662 5.686806 6.829738 38 H 11.115869 9.247258 11.018470 7.077025 8.954808 39 H 9.519977 7.718360 9.638431 5.078097 8.102335 40 H 7.200348 6.732045 7.694431 2.828899 5.650828 41 H 3.365524 5.460451 4.202900 3.164120 4.548214 42 H 3.387711 8.136763 4.853290 6.939318 6.106373 43 H 2.135896 8.095462 4.139109 6.579027 4.616557 44 H 2.859386 5.151596 2.734137 3.669810 2.548066 45 H 4.139284 4.588486 3.816338 2.582439 3.012223 46 H 4.255811 7.615042 6.286285 2.715013 3.065590 47 H 4.424914 8.716958 6.840471 3.929747 2.500405 48 H 3.054833 8.031698 5.741574 3.783914 2.478349 36 37 38 39 40 36 H 0.000000 37 H 2.317613 0.000000 38 H 4.715175 2.452709 0.000000 39 H 6.304581 4.953958 4.301131 0.000000 40 H 4.769256 4.298628 4.953885 2.467710 0.000000 41 H 8.245151 8.850526 10.142508 7.411248 5.509062 42 H 11.131475 12.303549 13.982674 11.639677 9.550914 43 H 9.770336 11.241497 13.215090 11.618207 9.302977 44 H 6.021992 7.146280 9.121075 8.399287 6.193443 45 H 4.841423 5.582152 7.418001 6.778589 4.696066 46 H 5.845824 6.916348 8.489697 6.406537 4.079217 47 H 5.397525 6.987182 8.879477 7.550115 5.171408 48 H 6.725193 8.140033 9.950231 8.115146 5.736201 41 42 43 44 45 41 H 0.000000 42 H 4.286448 0.000000 43 H 4.950351 2.521968 0.000000 44 H 4.500370 6.042680 4.588491 0.000000 45 H 4.571754 7.226854 6.122457 1.766759 0.000000 46 H 3.556547 6.395547 6.047010 4.796604 4.451366 47 H 4.945193 6.877917 5.966519 4.899348 4.833992 48 H 3.611394 5.137588 4.519644 4.420414 4.750917 46 47 48 46 H 0.000000 47 H 1.771014 0.000000 48 H 1.771683 1.767537 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): 0.2262991 0.0706539 0.0648515 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 3101.1358192238 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.chk" B after Tr= -0.000658 -0.000154 0.000241 Rot= 1.000000 0.000007 -0.000009 0.000014 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1164. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613917 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0034 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001488 -0.000000678 -0.000001180 2 9 -0.000001455 -0.000000044 0.000001319 3 9 0.000004367 0.000000372 -0.000002213 4 8 0.000001654 -0.000001907 0.000007955 5 7 0.000001112 -0.000001503 0.000001503 6 7 -0.000005174 -0.000001343 0.000004694 7 7 0.000000263 -0.000000641 0.000008028 8 7 0.000003123 0.000001150 -0.000004785 9 7 -0.000002058 0.000001606 -0.000002344 10 6 0.000002100 0.000007665 -0.000008746 11 6 -0.000007839 -0.000004048 -0.000000603 12 6 0.000003527 0.000007470 0.000000323 13 6 -0.000010476 -0.000006587 0.000003750 14 6 0.000012567 0.000006530 -0.000001265 15 6 -0.000004562 -0.000001758 -0.000001584 16 6 -0.000005541 -0.000003666 0.000002817 17 6 0.000001050 -0.000002771 0.000002316 18 6 -0.000002924 -0.000000916 0.000000974 19 6 0.000001821 -0.000002052 0.000000855 20 6 0.000000310 -0.000000064 -0.000002931 21 6 0.000000959 -0.000002453 0.000004015 22 6 -0.000005364 0.000002117 -0.000001983 23 6 0.000003610 -0.000001668 -0.000000946 24 6 -0.000001754 0.000001191 -0.000001213 25 6 0.000002617 -0.000001273 -0.000001306 26 6 0.000005223 -0.000000172 -0.000002727 27 6 0.000002799 -0.000002253 0.000000822 28 6 -0.000009403 0.000006218 0.000000729 29 6 0.000005743 -0.000001049 -0.000000917 30 6 -0.000002603 0.000001022 0.000004282 31 6 -0.000000585 0.000001620 -0.000007950 32 1 -0.000001893 -0.000000006 0.000002468 33 1 0.000001675 0.000002057 0.000000277 34 1 -0.000000330 0.000001790 -0.000005669 35 1 -0.000000378 -0.000000270 -0.000000346 36 1 -0.000000821 -0.000001733 -0.000000665 37 1 -0.000000267 -0.000001430 -0.000000020 38 1 -0.000000650 -0.000001193 0.000000579 39 1 0.000001887 -0.000000022 -0.000001114 40 1 0.000001569 -0.000000447 0.000000055 41 1 -0.000000808 0.000002689 0.000001116 42 1 0.000000982 0.000001194 0.000000976 43 1 -0.000000616 0.000000443 0.000001026 44 1 -0.000000969 -0.000001226 0.000002332 45 1 -0.000001413 -0.000002003 -0.000000341 46 1 0.000002677 0.000000335 0.000000419 47 1 0.000003030 0.000000440 -0.000001043 48 1 0.000001729 -0.000000730 -0.000001740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012567 RMS 0.000003294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008737 RMS 0.000001556 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= -5.95D-09 DEPred=-1.09D-08 R= 5.46D-01 Trust test= 5.46D-01 RLast= 2.04D-03 DXMaxT set to 3.77D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00229 0.00300 0.00389 0.00723 Eigenvalues --- 0.00872 0.00994 0.01261 0.01518 0.01576 Eigenvalues --- 0.01761 0.01834 0.01933 0.02037 0.02054 Eigenvalues --- 0.02114 0.02121 0.02140 0.02157 0.02159 Eigenvalues --- 0.02161 0.02187 0.02194 0.02197 0.02211 Eigenvalues --- 0.02228 0.02238 0.02262 0.02277 0.02286 Eigenvalues --- 0.02315 0.02429 0.02478 0.02531 0.02875 Eigenvalues --- 0.04212 0.04358 0.04550 0.05043 0.05447 Eigenvalues --- 0.05467 0.05567 0.05762 0.05993 0.06246 Eigenvalues --- 0.06900 0.08427 0.08611 0.09786 0.12851 Eigenvalues --- 0.15019 0.15674 0.15902 0.15973 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16009 0.16085 0.16159 0.16628 0.17275 Eigenvalues --- 0.18447 0.19114 0.20484 0.22032 0.22329 Eigenvalues --- 0.22373 0.22969 0.23028 0.23403 0.23748 Eigenvalues --- 0.24060 0.24416 0.24792 0.24837 0.24973 Eigenvalues --- 0.25005 0.25180 0.25217 0.25306 0.25773 Eigenvalues --- 0.26760 0.27237 0.28323 0.28756 0.29256 Eigenvalues --- 0.30651 0.32042 0.33410 0.34566 0.34697 Eigenvalues --- 0.34730 0.34820 0.35030 0.35107 0.35472 Eigenvalues --- 0.35604 0.35646 0.35679 0.35688 0.35716 Eigenvalues --- 0.35792 0.35923 0.36145 0.36251 0.36451 Eigenvalues --- 0.37244 0.37728 0.41116 0.41517 0.42167 Eigenvalues --- 0.42351 0.42890 0.44055 0.45200 0.45900 Eigenvalues --- 0.46282 0.46344 0.46591 0.46774 0.47334 Eigenvalues --- 0.47583 0.48190 0.49322 0.49587 0.50799 Eigenvalues --- 0.51073 0.51368 0.53214 0.54290 0.59518 Eigenvalues --- 0.63763 0.63987 1.30510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.00899614D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.10308 -0.10308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30920 -0.00000 0.00000 -0.00001 -0.00001 3.30920 R2 3.26129 0.00000 -0.00000 0.00001 0.00000 3.26129 R3 2.58617 0.00000 -0.00000 0.00000 0.00000 2.58617 R4 2.56573 0.00000 0.00000 0.00001 0.00002 2.56575 R5 2.67354 0.00000 0.00000 0.00001 0.00001 2.67355 R6 1.84156 -0.00001 -0.00000 -0.00001 -0.00001 1.84155 R7 2.57003 -0.00000 0.00000 -0.00000 0.00000 2.57003 R8 2.55210 -0.00000 -0.00000 -0.00000 -0.00001 2.55209 R9 2.74831 -0.00000 -0.00000 -0.00001 -0.00001 2.74830 R10 2.49732 0.00000 0.00000 0.00001 0.00001 2.49732 R11 2.57379 -0.00001 -0.00000 -0.00001 -0.00001 2.57377 R12 2.49844 0.00000 0.00000 0.00000 0.00001 2.49845 R13 2.46075 -0.00000 -0.00000 0.00000 -0.00000 2.46075 R14 2.61563 0.00000 0.00000 0.00000 0.00001 2.61564 R15 2.18499 -0.00000 -0.00000 -0.00000 -0.00000 2.18499 R16 2.03970 -0.00000 0.00000 -0.00000 0.00000 2.03970 R17 2.03846 -0.00000 0.00000 -0.00000 -0.00000 2.03846 R18 2.95267 0.00000 -0.00000 0.00001 0.00001 2.95267 R19 2.05891 -0.00000 0.00000 -0.00000 -0.00000 2.05891 R20 2.05710 0.00000 0.00000 0.00000 0.00000 2.05711 R21 2.97821 -0.00001 -0.00001 -0.00003 -0.00004 2.97817 R22 2.89672 0.00001 -0.00000 0.00002 0.00002 2.89674 R23 2.91452 0.00000 0.00000 0.00001 0.00001 2.91453 R24 2.85461 0.00000 0.00000 0.00001 0.00001 2.85462 R25 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R26 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R27 2.06344 -0.00000 -0.00000 -0.00001 -0.00001 2.06344 R28 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R29 2.59064 -0.00000 0.00000 -0.00000 -0.00000 2.59064 R30 2.03716 0.00000 -0.00000 0.00000 0.00000 2.03716 R31 2.78463 -0.00000 -0.00000 -0.00000 -0.00000 2.78462 R32 2.70109 -0.00000 0.00000 -0.00000 0.00000 2.70109 R33 2.65389 0.00000 -0.00000 0.00000 0.00000 2.65390 R34 2.65212 0.00000 -0.00000 0.00000 0.00000 2.65212 R35 2.61919 -0.00000 -0.00000 -0.00001 -0.00001 2.61918 R36 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 R37 2.65228 0.00000 -0.00000 0.00001 0.00001 2.65228 R38 2.04608 0.00000 0.00000 0.00000 0.00000 2.04608 R39 2.64965 0.00000 -0.00000 0.00000 -0.00000 2.64964 R40 2.62195 -0.00000 -0.00000 -0.00000 -0.00000 2.62195 R41 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R42 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R43 2.64307 -0.00000 0.00000 -0.00000 -0.00000 2.64307 R44 2.63795 0.00000 0.00000 0.00001 0.00001 2.63796 R45 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61643 R46 2.04154 -0.00000 -0.00000 -0.00000 -0.00000 2.04154 R47 2.61653 -0.00000 -0.00000 -0.00001 -0.00001 2.61652 R48 2.63096 0.00000 0.00000 0.00001 0.00001 2.63097 R49 2.04502 -0.00000 -0.00000 -0.00000 -0.00000 2.04501 R50 2.61624 -0.00000 -0.00000 -0.00001 -0.00001 2.61623 R51 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A1 1.55880 0.00000 -0.00000 0.00000 0.00000 1.55880 A2 1.87772 -0.00000 -0.00000 -0.00001 -0.00001 1.87771 A3 1.90610 0.00000 -0.00000 0.00001 0.00000 1.90611 A4 2.11146 0.00000 0.00000 0.00001 0.00001 2.11147 A5 2.26562 -0.00000 -0.00000 -0.00001 -0.00002 2.26560 A6 1.79359 -0.00000 0.00000 -0.00001 -0.00001 1.79359 A7 1.79255 0.00000 0.00000 0.00000 0.00000 1.79255 A8 1.96806 -0.00000 0.00000 -0.00000 -0.00000 1.96805 A9 2.00418 0.00000 -0.00000 0.00000 0.00000 2.00418 A10 2.12514 -0.00000 0.00000 -0.00001 -0.00001 2.12513 A11 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A12 1.92836 -0.00000 0.00000 -0.00000 -0.00000 1.92835 A13 2.15001 0.00000 0.00000 0.00002 0.00003 2.15004 A14 2.20479 -0.00000 -0.00000 -0.00002 -0.00002 2.20476 A15 1.98720 -0.00000 0.00000 0.00000 0.00000 1.98721 A16 1.89586 0.00000 -0.00000 0.00000 0.00000 1.89586 A17 1.85120 0.00000 -0.00000 0.00001 0.00001 1.85121 A18 1.92631 0.00000 -0.00000 0.00000 0.00000 1.92632 A19 1.90762 -0.00000 0.00000 -0.00001 -0.00001 1.90761 A20 1.89222 -0.00000 0.00000 -0.00001 -0.00000 1.89222 A21 1.91665 -0.00000 -0.00000 -0.00001 -0.00001 1.91664 A22 1.92523 -0.00000 0.00000 0.00000 0.00000 1.92523 A23 1.86453 0.00000 -0.00000 0.00001 0.00000 1.86453 A24 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A25 1.92444 0.00000 0.00000 0.00001 0.00001 1.92445 A26 1.93167 -0.00000 0.00000 -0.00001 -0.00001 1.93167 A27 1.95878 -0.00000 0.00000 0.00000 0.00000 1.95878 A28 1.93562 0.00000 0.00001 0.00001 0.00002 1.93564 A29 1.87861 -0.00000 -0.00001 -0.00000 -0.00001 1.87860 A30 1.91380 -0.00000 -0.00001 -0.00002 -0.00002 1.91378 A31 1.89325 0.00000 0.00000 0.00000 0.00000 1.89325 A32 1.88137 0.00000 -0.00000 0.00000 0.00000 1.88137 A33 1.93402 -0.00000 -0.00001 -0.00002 -0.00002 1.93400 A34 1.92034 0.00000 0.00000 0.00000 0.00001 1.92035 A35 1.93281 0.00000 0.00000 0.00001 0.00002 1.93283 A36 1.89309 0.00000 -0.00000 -0.00000 -0.00000 1.89309 A37 1.89520 -0.00000 -0.00000 -0.00000 -0.00001 1.89520 A38 1.88719 -0.00000 0.00000 0.00001 0.00001 1.88720 A39 1.97907 0.00000 -0.00000 0.00000 0.00000 1.97907 A40 2.13348 0.00000 -0.00000 0.00002 0.00002 2.13349 A41 2.17043 -0.00001 0.00000 -0.00002 -0.00002 2.17041 A42 1.93094 -0.00000 0.00000 -0.00001 -0.00000 1.93094 A43 2.10230 0.00000 -0.00000 -0.00000 -0.00000 2.10229 A44 2.24972 0.00000 0.00000 0.00001 0.00001 2.24973 A45 1.98785 0.00000 -0.00000 0.00000 0.00000 1.98785 A46 2.08970 -0.00000 -0.00000 -0.00000 -0.00001 2.08969 A47 2.20552 -0.00000 0.00000 0.00000 0.00000 2.20553 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A50 2.06977 0.00000 -0.00000 0.00000 -0.00000 2.06977 A51 2.11129 -0.00000 0.00000 -0.00000 0.00000 2.11129 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07311 A54 2.09300 -0.00000 0.00000 -0.00000 0.00000 2.09300 A55 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D43 -1.03709 -0.00000 -0.00000 -0.00001 -0.00002 -1.03711 D44 1.01698 0.00000 -0.00000 -0.00001 -0.00001 1.01697 D45 0.98031 0.00000 -0.00001 -0.00001 -0.00002 0.98029 D46 3.12750 -0.00000 -0.00001 -0.00002 -0.00003 3.12747 D47 -1.10161 0.00000 -0.00001 -0.00001 -0.00002 -1.10163 D48 -0.01622 0.00000 0.00000 0.00002 0.00002 -0.01620 D49 3.13694 -0.00000 0.00000 -0.00000 -0.00000 3.13694 D50 2.06574 -0.00000 0.00000 0.00002 0.00002 2.06576 D51 -1.06428 -0.00000 0.00000 -0.00001 -0.00001 -1.06428 D52 -2.11260 0.00000 0.00000 0.00002 0.00002 -2.11257 D53 1.04057 0.00000 0.00000 -0.00000 -0.00000 1.04057 D54 1.02971 0.00000 -0.00002 0.00001 -0.00000 1.02971 D55 3.12320 -0.00000 -0.00002 0.00000 -0.00001 3.12319 D56 -1.07461 0.00000 -0.00001 0.00002 0.00001 -1.07460 D57 -1.12972 -0.00000 -0.00002 0.00001 -0.00001 -1.12973 D58 0.96377 -0.00000 -0.00002 -0.00000 -0.00003 0.96374 D59 3.04914 0.00000 -0.00002 0.00001 -0.00000 3.04914 D60 3.10303 0.00000 -0.00002 0.00001 -0.00001 3.10302 D61 -1.08666 -0.00000 -0.00002 -0.00000 -0.00002 -1.08668 D62 0.99871 0.00000 -0.00001 0.00002 0.00000 0.99872 D63 2.32367 0.00000 0.00002 -0.00005 -0.00003 2.32364 D64 -0.84141 0.00000 0.00001 -0.00003 -0.00002 -0.84143 D65 -1.78657 -0.00000 0.00002 -0.00005 -0.00003 -1.78660 D66 1.33153 0.00000 0.00001 -0.00003 -0.00001 1.33151 D67 0.27127 -0.00000 0.00002 -0.00005 -0.00003 0.27124 D68 -2.89381 -0.00000 0.00002 -0.00003 -0.00002 -2.89383 D69 -0.01177 -0.00000 0.00000 -0.00001 -0.00000 -0.01177 D70 -3.13671 -0.00000 -0.00000 -0.00000 -0.00001 -3.13672 D71 3.10662 0.00000 0.00001 -0.00000 0.00001 3.10663 D72 -0.01832 -0.00000 0.00001 0.00000 0.00001 -0.01831 D73 2.87480 0.00000 0.00010 0.00002 0.00011 2.87491 D74 -0.27016 0.00000 0.00009 0.00001 0.00011 -0.27005 D75 -0.28432 0.00000 0.00010 0.00002 0.00012 -0.28421 D76 2.85390 0.00000 0.00010 0.00001 0.00011 2.85401 D77 3.12738 -0.00000 0.00000 -0.00001 -0.00001 3.12738 D78 -0.03140 -0.00000 0.00001 -0.00001 -0.00000 -0.03141 D79 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01089 D80 3.11350 -0.00000 0.00001 -0.00000 0.00000 3.11351 D81 -3.12923 0.00000 -0.00000 0.00001 0.00000 -3.12923 D82 0.00527 0.00000 -0.00000 0.00001 0.00000 0.00528 D83 0.00908 0.00000 -0.00000 0.00000 -0.00000 0.00908 D84 -3.13960 0.00000 -0.00000 0.00000 -0.00000 -3.13960 D85 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D86 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D87 -3.11929 -0.00000 -0.00001 0.00000 -0.00000 -3.11929 D88 0.01329 0.00000 -0.00000 0.00000 -0.00000 0.01329 D89 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D90 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D91 0.00868 0.00000 -0.00000 0.00001 0.00000 0.00869 D92 -3.13045 -0.00000 -0.00000 0.00000 -0.00000 -3.13045 D93 3.14011 -0.00000 -0.00000 -0.00001 -0.00001 3.14010 D94 0.00033 -0.00000 -0.00000 -0.00001 -0.00001 0.00032 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D98 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D101 -3.13239 -0.00000 0.00000 -0.00001 -0.00001 -3.13240 D102 0.00816 -0.00000 -0.00000 -0.00003 -0.00003 0.00813 D103 -0.00162 0.00000 -0.00000 0.00001 0.00001 -0.00161 D104 3.13892 -0.00000 -0.00000 -0.00000 -0.00001 3.13891 D105 -0.00849 0.00000 -0.00000 0.00002 0.00001 -0.00848 D106 3.13270 0.00000 -0.00000 0.00000 0.00000 3.13271 D107 -3.13892 -0.00000 -0.00000 -0.00001 -0.00001 -3.13893 D108 0.00228 -0.00000 -0.00000 -0.00002 -0.00002 0.00226 D109 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D110 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D111 0.00139 0.00000 0.00000 0.00001 0.00002 0.00141 D112 -3.14023 0.00000 0.00001 0.00002 0.00003 -3.14021 D113 -3.14112 -0.00000 -0.00000 -0.00001 -0.00001 -3.14113 D114 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 0.00050 -0.00000 -0.00000 -0.00001 -0.00001 0.00049 D116 3.14132 -0.00000 -0.00000 -0.00001 -0.00001 3.14131 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D119 -3.14073 0.00000 -0.00000 0.00000 0.00000 -3.14073 D120 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D121 3.13968 0.00000 0.00000 -0.00000 0.00000 3.13968 D122 -0.00153 0.00000 0.00000 0.00001 0.00001 -0.00152 D123 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D124 3.13939 0.00000 -0.00000 0.00001 0.00001 3.13940 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000589 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.696978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7512 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7258 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3685 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3577 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4148 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3505 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4543 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3022 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3841 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1562 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0787 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5625 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0895 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.576 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5423 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5106 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0912 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0907 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0919 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3709 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4294 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4034 -DE/DX = 0.0 ! ! R35 R(21,22) 1.386 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0829 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4035 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4021 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3875 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0817 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3846 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3922 -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) 1.0826 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3124 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.5855 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2116 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9777 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8105 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7653 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7053 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7612 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8308 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7617 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4062 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4866 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.1865 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.325 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8584 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6249 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.0659 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3697 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2988 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4163 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8157 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3077 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8297 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9342 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2625 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6767 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2295 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9029 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6366 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6526 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4751 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7944 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8115 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0276 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.742 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4662 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5871 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1282 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3924 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2391 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.3565 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6348 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4527 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8996 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8953 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7307 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3672 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.226 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1848 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5889 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9677 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2443 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7809 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.92 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.236 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.842 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1087 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2451 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.646 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9687 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8354 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1959 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9058 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4113 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6816 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2984 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.151 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5476 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9519 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7135 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3346 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4085 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6849 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.9067 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.8497 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.6035 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5468 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1876 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3699 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4425 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3606 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.083 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5564 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.928 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1116 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0577 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7317 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4093 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3906 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3086 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.7647 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.1148 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1769 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.958 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1352 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.3989 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.9847 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4506 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.194 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.3918 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 26.0333 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.9718 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.4424 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.8009 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1678 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7701 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0908 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6857 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0303 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4857 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3122 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0719 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6458 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7611 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.3065 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2116 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.1499 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7671 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3279 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.3106 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.0846 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8205 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.459 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.843 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.182 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.872 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.5539 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4211 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.2689 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.1675 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.1926 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.1174 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9294 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.7336 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3583 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9787 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0428 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.6202 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9981 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.9462 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5706 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7282 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2199 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7031 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.7907 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.2612 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.222 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1365 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2094 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3631 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2909 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5428 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.8032 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6744 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7203 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9962 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0497 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7139 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.479 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.2906 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.5164 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1858 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7994 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6242 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3906 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2917 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3021 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5204 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8858 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.307 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7905 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7219 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7615 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9829 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1241 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4974 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3614 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9153 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0187 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2261 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8774 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1014 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6941 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7947 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.202 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4725 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4675 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.093 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.847 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4867 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4907 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8468 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1306 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9806 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0176 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0797 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9221 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9731 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0174 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0286 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9844 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0047 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9559 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9505 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0888 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8902 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0876 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1483 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939223 8.047333 6.740122 2 9 0 -2.010607 10.800554 2.734155 3 9 0 2.405051 9.316243 -0.075375 4 8 0 1.115002 8.455824 4.466126 5 7 0 1.106628 11.279655 5.074062 6 7 0 2.088638 11.095488 5.996747 7 7 0 2.655735 12.749671 4.563145 8 7 0 -0.477408 7.368904 6.511904 9 7 0 3.723968 4.060304 11.975368 10 6 0 2.990817 11.995421 5.646584 11 6 0 1.468086 12.272064 4.232423 12 6 0 -0.102313 10.471513 5.096082 13 6 0 -0.040283 9.216090 4.167952 14 6 0 -1.337819 8.350027 4.391803 15 6 0 -1.383868 7.117802 3.465417 16 6 0 -1.448583 7.907422 5.831849 17 6 0 -2.155234 7.326178 8.097945 18 6 0 -0.848050 7.036521 7.803403 19 6 0 2.956642 4.566170 11.273787 20 6 0 0.133435 6.411257 8.707347 21 6 0 -0.088880 6.349188 10.092630 22 6 0 0.830128 5.744957 10.936054 23 6 0 2.005975 5.189935 10.407644 24 6 0 2.243534 5.253592 9.027250 25 6 0 1.315998 5.858866 8.191542 26 6 0 0.077416 9.645569 2.701183 27 6 0 1.199061 9.284032 1.947899 28 6 0 1.303082 9.685085 0.626794 29 6 0 0.334164 10.444103 -0.007423 30 6 0 -0.788255 10.813099 0.729026 31 6 0 -0.890759 10.412014 2.050139 32 1 0 3.914587 12.115791 6.191732 33 1 0 0.847514 12.610581 3.417621 34 1 0 0.960595 8.007116 5.317298 35 1 0 -2.199359 8.981831 4.169922 36 1 0 -2.700065 7.143802 9.010098 37 1 0 -0.979858 6.789926 10.522377 38 1 0 0.648351 5.706763 12.002742 39 1 0 3.150627 4.828147 8.616538 40 1 0 1.501633 5.900987 7.126763 41 1 0 1.981177 8.692998 2.401885 42 1 0 0.453883 10.737284 -1.042227 43 1 0 -1.580734 11.405494 0.289746 44 1 0 -0.947780 11.102684 4.824272 45 1 0 -0.230972 10.149959 6.128090 46 1 0 -0.516015 6.477586 3.628673 47 1 0 -2.285769 6.534863 3.663059 48 1 0 -1.399250 7.422319 2.417790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948770 0.000000 3 F 8.753422 5.440098 0.000000 4 O 4.666332 4.273980 4.798935 0.000000 5 N 5.439905 3.927068 5.661942 2.888542 0.000000 6 N 5.926486 5.247409 6.335337 3.202904 1.360003 7 N 7.625927 5.377640 5.776430 4.562937 2.195841 8 N 2.563763 5.329006 7.449359 2.811116 4.457637 9 N 9.364952 12.795169 13.213057 9.083834 10.324608 10 C 7.207538 5.909670 6.345229 4.176232 2.095297 11 C 6.600097 4.063429 5.307721 3.839658 1.350513 12 C 4.077692 3.054268 5.862209 2.437560 1.454344 13 C 4.047950 2.906626 4.898522 1.414777 2.528782 14 C 2.858447 3.034060 5.907480 2.456225 3.876018 15 C 3.742572 3.806600 5.632607 3.006006 5.109924 16 C 1.751155 4.275721 7.192396 2.955995 4.298290 17 C 1.725800 6.392374 9.568684 5.016039 5.950932 18 C 2.554468 6.420028 8.823545 4.123762 5.410569 19 C 8.211811 11.681885 12.315476 8.053900 9.323627 20 C 3.998493 7.716337 9.525513 4.809541 6.152167 21 C 4.716721 8.812199 10.881702 6.127381 7.136159 22 C 6.092191 10.044898 11.682724 7.020679 8.066739 23 C 6.787520 10.319613 11.272949 6.838239 8.144974 24 C 6.316400 9.405825 9.969403 5.686100 7.296142 25 C 5.000291 8.078964 9.026706 4.545693 6.256794 26 C 5.288430 2.386403 3.638079 2.367931 3.059423 27 C 6.451373 3.635933 2.355651 2.652255 3.709979 28 C 7.619196 4.082374 1.357727 4.035706 4.728577 29 C 7.873305 3.625087 2.359080 4.957378 5.207335 30 C 6.957686 2.348370 3.617298 4.810930 4.763150 31 C 5.637717 1.368540 4.071963 3.699560 3.726455 32 H 7.989230 6.985171 7.028001 4.920442 3.135752 33 H 6.797178 3.451403 5.047732 4.293357 2.140631 34 H 4.151460 4.827418 5.734212 0.974513 3.284813 35 H 2.833128 2.324824 6.271759 3.368888 4.126380 36 H 2.454864 7.296208 10.645541 6.076498 6.862112 37 H 4.441356 8.820657 11.408429 6.621317 7.361741 38 H 6.785582 10.905203 12.727736 8.035900 8.903580 39 H 7.139353 9.844309 9.810620 5.876201 7.638653 40 H 4.947474 7.458994 8.021904 3.708864 5.770588 41 H 6.591472 4.526205 2.589387 2.251133 3.820492 42 H 8.905838 4.509853 2.600234 5.998673 6.174887 43 H 7.397978 2.554579 4.514949 5.780111 5.488846 44 H 4.119647 2.364207 6.199950 3.374789 2.077091 45 H 3.482849 3.887051 6.791662 2.728344 2.043615 46 H 4.244662 4.660688 5.505504 2.697215 5.270862 47 H 3.490398 4.374322 6.611789 3.987511 6.001028 48 H 4.630843 3.447653 4.927020 3.403715 5.311708 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.553834 6.524331 0.000000 9 N 9.376142 11.471150 7.645119 0.000000 10 C 1.321522 1.361989 5.846540 10.176302 0.000000 11 C 2.209583 1.322118 5.746473 11.509788 2.096448 12 C 2.449655 3.616747 3.430951 10.152271 3.491820 13 C 3.377711 4.462162 3.016170 10.085012 4.370195 14 C 4.674827 5.944299 2.489525 10.076402 5.796591 15 C 5.855588 7.017218 3.188386 10.385449 6.905544 16 C 4.764754 6.473207 1.302174 8.904967 6.037742 17 C 6.052535 8.065638 2.309210 7.763077 7.368368 18 C 5.325726 7.444183 1.384133 6.867789 6.631702 19 C 8.439940 10.587396 6.505656 1.156246 9.319891 20 C 5.754320 7.981974 2.471879 5.394337 6.979670 21 C 6.636656 8.892373 3.743310 4.829234 7.818683 22 C 7.389775 9.644316 4.890804 3.506072 8.468493 23 C 7.371459 9.577576 5.108022 2.585600 8.363746 24 C 6.582985 8.734377 4.266736 3.508137 7.578892 25 C 5.730297 7.902111 2.884043 4.832234 6.851215 26 C 4.124078 4.444106 4.473547 11.423793 4.762888 27 C 4.523923 4.579526 5.225744 11.585017 4.923646 28 C 5.607381 5.168773 6.570339 12.895309 5.777923 29 C 6.289081 5.620982 7.253766 13.993961 6.436785 30 C 6.008755 5.505620 6.738010 13.872297 6.313609 31 C 4.991959 4.935327 5.416523 12.655042 5.523425 32 H 2.100744 2.153789 6.474957 9.918552 1.079363 33 H 3.238485 2.145049 6.229381 12.434479 3.152848 34 H 3.357405 5.092551 1.975412 8.218483 4.487406 35 H 5.117788 6.158180 3.324384 10.965046 6.180630 36 H 6.901289 8.937883 3.351395 7.718095 8.199853 37 H 6.959516 9.178701 4.083083 5.629210 8.163137 38 H 8.196631 10.439336 5.846310 3.488696 9.243112 39 H 6.875368 8.912096 4.903832 3.492856 7.759896 40 H 5.348304 7.403281 2.539575 5.642327 6.445986 41 H 4.325105 4.645715 4.968915 10.777326 4.738507 42 H 7.235184 6.349650 8.323351 14.991107 7.263549 43 H 6.791925 6.165746 7.498442 14.786664 7.067023 44 H 3.254932 3.970652 4.124374 11.070615 4.121374 45 H 2.508360 4.188154 2.818210 9.322881 3.743996 46 H 5.806635 7.090296 3.018106 9.668922 6.842247 47 H 6.736530 7.990773 3.475876 10.551534 7.848212 48 H 6.202134 7.030372 4.196953 11.353317 7.114145 11 12 13 14 15 11 C 0.000000 12 C 2.540481 0.000000 13 C 3.408565 1.562485 0.000000 14 C 4.825026 2.554053 1.575999 0.000000 15 C 5.940400 3.943200 2.588743 1.542300 0.000000 16 C 5.487733 2.988035 2.542532 1.510596 2.495533 17 C 7.247930 4.808201 4.846610 3.930894 4.700929 18 C 6.747392 4.436764 4.315033 3.688385 4.371707 19 C 10.544071 9.077132 9.005344 8.951072 9.290936 20 C 7.493684 5.438979 5.338855 4.954527 5.502657 21 C 8.476239 6.477594 6.582043 6.169492 6.796154 22 C 9.378101 7.570670 7.655951 7.369777 7.911820 23 C 9.411654 7.781557 7.702652 7.573472 7.962551 24 C 8.535258 6.941453 6.673079 6.625811 6.896906 25 C 7.538360 5.733235 5.412922 5.261810 5.586632 26 C 3.343222 2.539690 1.532878 2.557247 3.018114 27 C 3.770909 3.607595 2.543467 3.644281 3.696882 28 C 4.440748 4.750594 3.816331 4.788739 4.676369 29 C 4.754316 5.122210 4.368293 5.151103 5.106518 30 C 4.415138 4.433777 3.864727 4.447997 4.636574 31 C 3.712990 3.146896 2.576562 3.151990 3.619116 32 H 3.138261 4.476559 5.305181 6.708836 7.777295 33 H 1.078706 2.880107 3.588001 4.886413 5.928910 34 H 4.429930 2.692947 1.945346 2.501366 3.117186 35 H 4.927442 2.733958 2.171748 1.091173 2.153127 36 H 8.154676 5.756865 5.900441 4.963804 5.698819 37 H 8.695389 6.615803 6.866425 6.336087 7.076116 38 H 10.205538 8.424267 8.612405 8.298078 8.888580 39 H 8.801325 7.404243 7.016115 7.099167 7.234515 40 H 6.997783 5.252239 4.703401 4.641152 4.817905 41 H 4.052635 3.842232 2.734761 3.884988 3.864695 42 H 5.586241 6.169184 5.450155 6.199828 6.066039 43 H 5.058750 5.114579 4.712426 5.120718 5.339283 44 H 2.748480 1.089528 2.193978 2.813588 4.232722 45 H 3.314164 1.088572 2.179590 2.734878 4.196781 46 H 6.154442 4.275031 2.831351 2.182605 1.090733 47 H 6.879758 4.724219 3.533568 2.173591 1.091927 48 H 5.918998 4.260619 2.850872 2.182004 1.091096 16 17 18 19 20 16 C 0.000000 17 C 2.443848 0.000000 18 C 2.237439 1.370906 0.000000 19 C 7.757878 6.620793 5.711557 0.000000 20 C 3.606907 2.538987 1.473561 4.238097 0.000000 21 C 4.736152 3.033661 2.507853 3.721490 1.404381 22 C 5.993471 4.412200 3.781260 2.454723 2.428266 23 C 6.344809 5.216695 4.282220 1.429355 2.808744 24 C 5.557439 4.950594 3.772868 2.455199 2.427971 25 C 4.172247 3.769776 2.494119 3.723306 1.403441 26 C 3.892415 6.284054 5.804848 10.372067 6.821870 27 C 4.897973 7.273757 6.597643 10.598090 7.421491 28 C 6.150149 8.564022 7.946444 11.928789 8.796667 29 C 6.611356 9.034132 8.603386 12.988195 9.604757 30 C 5.909128 8.266088 8.019534 12.815630 9.158566 31 C 4.570063 6.906318 6.670519 11.578086 7.834120 32 H 6.826674 7.963465 7.146970 9.151051 7.291580 33 H 5.763702 7.671170 7.292474 11.440294 8.180632 34 H 2.465530 4.231319 3.223968 7.162687 3.837107 35 H 2.116606 4.262922 4.337332 9.825850 5.712968 36 H 3.500085 1.078020 2.213048 6.615648 2.942278 37 H 4.844539 2.747171 2.733314 4.583202 2.162671 38 H 6.878950 5.072478 4.652088 2.675918 3.408970 39 H 6.195898 5.887381 4.639776 2.677169 3.408509 40 H 3.795571 4.043147 2.695977 4.593103 2.151880 41 H 4.913759 7.170996 6.318610 9.833254 6.955526 42 H 7.673357 10.098805 9.676561 14.001095 10.671053 43 H 6.555064 8.828297 8.722373 13.711794 9.936638 44 H 3.387582 5.141680 5.041711 9.978315 6.185206 45 H 2.568911 3.944217 3.589005 8.235156 4.556671 46 H 2.787131 4.835446 4.225048 8.611657 5.120461 47 H 2.699713 4.506820 4.411479 9.448906 5.595772 48 H 3.448703 5.731048 5.427475 10.274243 6.552091 21 22 23 24 25 21 C 0.000000 22 C 1.386014 0.000000 23 C 2.414854 1.403525 0.000000 24 C 2.788462 2.425426 1.402132 0.000000 25 C 2.414173 2.789514 2.415501 1.387475 0.000000 26 C 8.094891 9.143000 9.108323 8.000040 6.783601 27 C 8.752641 9.666855 9.432922 8.212951 7.122395 28 C 10.132512 11.046680 10.787282 9.544120 8.477354 29 C 10.906803 11.920052 11.784517 10.593036 9.445180 30 C 10.396764 11.510372 11.537042 10.438409 9.201166 31 C 9.046061 10.183435 10.271760 9.225680 7.957246 32 H 8.031094 8.521150 8.329718 7.610674 7.064065 33 H 9.199871 10.181549 10.260041 9.356394 8.282238 34 H 5.162743 6.058449 5.911087 4.794952 3.605907 35 H 6.816407 8.089233 8.424517 7.565230 6.187413 36 H 2.936251 4.257738 5.283705 5.292670 4.295329 37 H 1.082948 2.130525 3.389444 3.871174 3.401561 38 H 2.145867 1.082739 2.157451 3.406395 3.872225 39 H 3.871280 3.406671 2.156195 1.082822 2.146827 40 H 3.395140 3.871170 3.394721 2.140417 1.081660 41 H 8.302176 9.102082 8.738663 7.469525 6.480347 42 H 11.980609 12.982453 12.817239 11.604658 10.478773 43 H 11.130516 12.296251 12.404415 11.349665 10.079410 44 H 7.147659 8.319860 8.652127 7.877904 6.630296 45 H 5.493963 6.606549 6.922453 6.205056 5.006439 46 H 6.479326 7.466370 7.346627 6.185298 4.955690 47 H 6.797071 7.951681 8.106622 7.136581 5.825535 48 H 7.859506 8.963509 8.967545 7.852274 6.569107 26 27 28 29 30 26 C 0.000000 27 C 1.398654 0.000000 28 C 2.409753 1.384551 0.000000 29 C 2.835511 2.432509 1.384609 0.000000 30 C 2.449881 2.788033 2.378352 1.392243 0.000000 31 C 1.395944 2.377003 2.714272 2.394792 1.384455 32 H 5.745416 5.779537 6.610357 7.351428 7.324950 33 H 3.146050 3.653710 4.068757 4.085105 3.624255 34 H 3.210699 3.611125 4.993366 5.889310 5.655463 35 H 2.789524 4.071605 5.031442 5.099724 4.145421 36 H 7.333188 8.346162 9.631360 10.070463 9.257155 37 H 8.393069 9.191840 10.560129 11.223028 10.589257 38 H 10.117270 10.686439 12.069296 12.914533 12.459341 39 H 8.224573 8.254348 9.530964 10.669777 10.655858 40 H 5.969594 6.193317 7.523857 8.538121 8.384717 41 H 2.149715 1.080338 2.143594 3.403496 3.868209 42 H 3.917485 3.407064 2.147997 1.082177 2.164715 43 H 3.414942 3.870056 3.374878 2.163196 1.082553 44 H 2.771591 4.023672 4.969385 5.042062 4.108570 45 H 3.477528 4.502090 5.730068 6.168502 5.468108 46 H 3.353880 3.693592 4.754833 5.447683 5.222905 47 H 4.023225 4.758544 5.658856 5.968135 5.399481 48 H 2.683970 3.230789 3.953527 4.244709 3.837008 31 32 33 34 35 31 C 0.000000 32 H 6.568637 0.000000 33 H 3.118541 4.165026 0.000000 34 H 4.459302 5.135359 4.981310 0.000000 35 H 2.872513 7.161686 4.797626 3.500264 0.000000 36 H 7.899103 8.741710 8.587596 5.270912 5.201574 37 H 9.214460 8.430595 9.364662 5.686806 6.829738 38 H 11.115869 9.247258 11.018470 7.077025 8.954808 39 H 9.519977 7.718360 9.638431 5.078097 8.102335 40 H 7.200348 6.732045 7.694431 2.828899 5.650828 41 H 3.365524 5.460451 4.202900 3.164120 4.548214 42 H 3.387711 8.136763 4.853290 6.939318 6.106373 43 H 2.135896 8.095462 4.139109 6.579027 4.616557 44 H 2.859386 5.151596 2.734137 3.669810 2.548066 45 H 4.139284 4.588486 3.816338 2.582439 3.012223 46 H 4.255811 7.615042 6.286285 2.715013 3.065590 47 H 4.424914 8.716958 6.840471 3.929747 2.500405 48 H 3.054833 8.031698 5.741574 3.783914 2.478349 36 37 38 39 40 36 H 0.000000 37 H 2.317613 0.000000 38 H 4.715175 2.452709 0.000000 39 H 6.304581 4.953958 4.301131 0.000000 40 H 4.769256 4.298628 4.953885 2.467710 0.000000 41 H 8.245151 8.850526 10.142508 7.411248 5.509062 42 H 11.131475 12.303549 13.982674 11.639677 9.550914 43 H 9.770336 11.241497 13.215090 11.618207 9.302977 44 H 6.021992 7.146280 9.121075 8.399287 6.193443 45 H 4.841423 5.582152 7.418001 6.778589 4.696066 46 H 5.845824 6.916348 8.489697 6.406537 4.079217 47 H 5.397525 6.987182 8.879477 7.550115 5.171408 48 H 6.725193 8.140033 9.950231 8.115146 5.736201 41 42 43 44 45 41 H 0.000000 42 H 4.286448 0.000000 43 H 4.950351 2.521968 0.000000 44 H 4.500370 6.042680 4.588491 0.000000 45 H 4.571754 7.226854 6.122457 1.766759 0.000000 46 H 3.556547 6.395547 6.047010 4.796604 4.451366 47 H 4.945193 6.877917 5.966519 4.899348 4.833992 48 H 3.611394 5.137588 4.519644 4.420414 4.750917 46 47 48 46 H 0.000000 47 H 1.771014 0.000000 48 H 1.771683 1.767537 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): 0.2262991 0.0706539 0.0648515 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91153 -24.71382 -24.70221 -19.13617 -14.41106 Alpha occ. eigenvalues -- -14.34642 -14.34609 -14.32564 -14.31423 -10.28262 Alpha occ. eigenvalues -- -10.27725 -10.27676 -10.27046 -10.24625 -10.24292 Alpha occ. eigenvalues -- -10.23629 -10.23286 -10.22963 -10.22467 -10.22426 Alpha occ. eigenvalues -- -10.22201 -10.22153 -10.22006 -10.21120 -10.21011 Alpha occ. eigenvalues -- -10.20874 -10.20642 -10.20546 -10.20197 -10.20188 Alpha occ. eigenvalues -- -10.18064 -7.99774 -5.96037 -5.95669 -5.95408 Alpha occ. eigenvalues -- -1.25024 -1.24022 -1.09105 -1.05292 -1.00046 Alpha occ. eigenvalues -- -0.92764 -0.91717 -0.89741 -0.89506 -0.85771 Alpha occ. eigenvalues -- -0.84137 -0.83057 -0.81648 -0.79486 -0.78188 Alpha occ. eigenvalues -- -0.77555 -0.75700 -0.74828 -0.69130 -0.67777 Alpha occ. eigenvalues -- -0.66276 -0.65227 -0.64448 -0.63719 -0.62388 Alpha occ. eigenvalues -- -0.61034 -0.60839 -0.57886 -0.57715 -0.56353 Alpha occ. eigenvalues -- -0.55480 -0.55260 -0.53916 -0.53336 -0.51457 Alpha occ. eigenvalues -- -0.50637 -0.49893 -0.49713 -0.48883 -0.48258 Alpha occ. eigenvalues -- -0.47746 -0.47631 -0.46708 -0.46004 -0.45912 Alpha occ. eigenvalues -- -0.45287 -0.45143 -0.44607 -0.44503 -0.43966 Alpha occ. eigenvalues -- -0.43214 -0.42467 -0.41871 -0.41751 -0.40604 Alpha occ. eigenvalues -- -0.40149 -0.39617 -0.39333 -0.38740 -0.38221 Alpha occ. eigenvalues -- -0.37834 -0.37752 -0.36976 -0.36743 -0.35859 Alpha occ. eigenvalues -- -0.35004 -0.34287 -0.31846 -0.31608 -0.30514 Alpha occ. eigenvalues -- -0.30370 -0.30046 -0.29192 -0.28786 -0.28434 Alpha occ. eigenvalues -- -0.27474 -0.26494 -0.25027 Alpha virt. eigenvalues -- -0.08415 -0.05723 -0.04644 -0.03841 -0.02842 Alpha virt. eigenvalues -- -0.02162 -0.01803 -0.01131 -0.00391 0.00029 Alpha virt. eigenvalues -- 0.00295 0.00571 0.00844 0.01161 0.01563 Alpha virt. eigenvalues -- 0.01691 0.02128 0.02233 0.02402 0.02671 Alpha virt. eigenvalues -- 0.02836 0.03213 0.03909 0.04047 0.04279 Alpha virt. eigenvalues -- 0.04863 0.05027 0.05159 0.05459 0.05826 Alpha virt. eigenvalues -- 0.06137 0.06433 0.06908 0.07149 0.07326 Alpha virt. eigenvalues -- 0.07542 0.07856 0.07922 0.08216 0.08527 Alpha virt. eigenvalues -- 0.08685 0.08895 0.09476 0.09652 0.09751 Alpha virt. eigenvalues -- 0.09979 0.10179 0.10353 0.10443 0.10654 Alpha virt. eigenvalues -- 0.10941 0.11310 0.11503 0.11855 0.11985 Alpha virt. eigenvalues -- 0.12279 0.12332 0.12447 0.12558 0.12595 Alpha virt. eigenvalues -- 0.12917 0.13026 0.13124 0.13247 0.13476 Alpha virt. eigenvalues -- 0.13738 0.13917 0.13970 0.14281 0.14582 Alpha virt. eigenvalues -- 0.14693 0.14847 0.15124 0.15365 0.15549 Alpha virt. eigenvalues -- 0.15719 0.15878 0.16111 0.16208 0.16525 Alpha virt. eigenvalues -- 0.16805 0.17022 0.17139 0.17365 0.17697 Alpha virt. eigenvalues -- 0.18107 0.18325 0.18444 0.18516 0.18602 Alpha virt. eigenvalues -- 0.18911 0.19168 0.19575 0.19685 0.20045 Alpha virt. eigenvalues -- 0.20291 0.20414 0.20556 0.20735 0.20945 Alpha virt. eigenvalues -- 0.21559 0.21773 0.21944 0.22083 0.22411 Alpha virt. eigenvalues -- 0.22698 0.22965 0.23062 0.23313 0.23514 Alpha virt. eigenvalues -- 0.24195 0.24269 0.24424 0.24592 0.24652 Alpha virt. eigenvalues -- 0.24930 0.25043 0.25352 0.25544 0.25660 Alpha virt. eigenvalues -- 0.26126 0.26155 0.26276 0.26599 0.26863 Alpha virt. eigenvalues -- 0.26956 0.27022 0.27177 0.27528 0.27724 Alpha virt. eigenvalues -- 0.27775 0.27998 0.28258 0.28670 0.28841 Alpha virt. eigenvalues -- 0.29114 0.29406 0.29596 0.29903 0.30056 Alpha virt. eigenvalues -- 0.30390 0.30538 0.30733 0.30948 0.31200 Alpha virt. eigenvalues -- 0.31389 0.31645 0.32010 0.32145 0.32510 Alpha virt. eigenvalues -- 0.32704 0.33002 0.33410 0.33607 0.34265 Alpha virt. eigenvalues -- 0.34393 0.34640 0.34920 0.35113 0.35486 Alpha virt. eigenvalues -- 0.36052 0.36163 0.36386 0.36614 0.36863 Alpha virt. eigenvalues -- 0.37511 0.37605 0.38252 0.38397 0.38923 Alpha virt. eigenvalues -- 0.38985 0.39721 0.40187 0.40761 0.41108 Alpha virt. eigenvalues -- 0.41203 0.41550 0.42325 0.42554 0.42663 Alpha virt. eigenvalues -- 0.43210 0.44103 0.44351 0.44515 0.45029 Alpha virt. eigenvalues -- 0.45313 0.45781 0.45823 0.47034 0.47306 Alpha virt. eigenvalues -- 0.47987 0.48867 0.49020 0.49726 0.50550 Alpha virt. eigenvalues -- 0.50823 0.51957 0.52140 0.52768 0.53444 Alpha virt. eigenvalues -- 0.53807 0.54214 0.54511 0.54902 0.55347 Alpha virt. eigenvalues -- 0.56684 0.56762 0.57162 0.57608 0.57839 Alpha virt. eigenvalues -- 0.58350 0.58525 0.58895 0.59318 0.59790 Alpha virt. eigenvalues -- 0.59845 0.60634 0.60893 0.61342 0.61752 Alpha virt. eigenvalues -- 0.62200 0.62884 0.62995 0.63138 0.63709 Alpha virt. eigenvalues -- 0.64251 0.64432 0.64916 0.65440 0.65866 Alpha virt. eigenvalues -- 0.66017 0.66277 0.66561 0.67004 0.67838 Alpha virt. eigenvalues -- 0.68399 0.68655 0.69157 0.69683 0.70108 Alpha virt. eigenvalues -- 0.70366 0.70925 0.71480 0.72020 0.72266 Alpha virt. eigenvalues -- 0.72373 0.73069 0.73824 0.74258 0.74603 Alpha virt. eigenvalues -- 0.75124 0.75881 0.75985 0.76534 0.76799 Alpha virt. eigenvalues -- 0.76891 0.77674 0.77769 0.78287 0.78785 Alpha virt. eigenvalues -- 0.79477 0.80228 0.80441 0.80757 0.81469 Alpha virt. eigenvalues -- 0.81930 0.82769 0.83105 0.83515 0.84455 Alpha virt. eigenvalues -- 0.84666 0.85001 0.85826 0.86253 0.87211 Alpha virt. eigenvalues -- 0.87575 0.88138 0.88533 0.88647 0.88973 Alpha virt. eigenvalues -- 0.89277 0.89502 0.90146 0.90373 0.91038 Alpha virt. eigenvalues -- 0.91519 0.91799 0.92698 0.93828 0.93985 Alpha virt. eigenvalues -- 0.94070 0.94972 0.95049 0.95426 0.95804 Alpha virt. eigenvalues -- 0.96041 0.96896 0.97353 0.97622 0.98265 Alpha virt. eigenvalues -- 0.99352 0.99383 0.99504 0.99802 1.00235 Alpha virt. eigenvalues -- 1.01123 1.01957 1.02387 1.02863 1.03497 Alpha virt. eigenvalues -- 1.03947 1.04171 1.04978 1.05224 1.05560 Alpha virt. eigenvalues -- 1.05921 1.06578 1.06808 1.07304 1.07929 Alpha virt. eigenvalues -- 1.08585 1.09236 1.10872 1.11245 1.12568 Alpha virt. eigenvalues -- 1.12675 1.13317 1.13883 1.14736 1.15519 Alpha virt. eigenvalues -- 1.17043 1.17908 1.18542 1.19376 1.21871 Alpha virt. eigenvalues -- 1.22829 1.24305 1.24841 1.26359 1.27116 Alpha virt. eigenvalues -- 1.27695 1.27980 1.28674 1.29119 1.29777 Alpha virt. eigenvalues -- 1.30842 1.31389 1.32426 1.33451 1.34018 Alpha virt. eigenvalues -- 1.34197 1.36001 1.36110 1.38542 1.39947 Alpha virt. eigenvalues -- 1.40900 1.42172 1.42785 1.43673 1.44034 Alpha virt. eigenvalues -- 1.45088 1.45235 1.46150 1.46772 1.47882 Alpha virt. eigenvalues -- 1.48421 1.49190 1.50199 1.50497 1.50830 Alpha virt. eigenvalues -- 1.51055 1.51431 1.51718 1.53070 1.53464 Alpha virt. eigenvalues -- 1.54108 1.54540 1.55117 1.55354 1.56685 Alpha virt. eigenvalues -- 1.56926 1.57227 1.57487 1.59078 1.59750 Alpha virt. eigenvalues -- 1.60213 1.60991 1.61147 1.61962 1.62260 Alpha virt. eigenvalues -- 1.62583 1.63267 1.64398 1.65256 1.66226 Alpha virt. eigenvalues -- 1.66911 1.67286 1.68111 1.68511 1.68891 Alpha virt. eigenvalues -- 1.69173 1.69620 1.70303 1.71144 1.71683 Alpha virt. eigenvalues -- 1.72476 1.72999 1.73492 1.74015 1.74416 Alpha virt. eigenvalues -- 1.75385 1.75443 1.76021 1.76690 1.76990 Alpha virt. eigenvalues -- 1.78194 1.78790 1.79556 1.80835 1.81205 Alpha virt. eigenvalues -- 1.81931 1.83128 1.84590 1.86339 1.87080 Alpha virt. eigenvalues -- 1.88049 1.88265 1.90100 1.90454 1.90794 Alpha virt. eigenvalues -- 1.91133 1.91653 1.92299 1.92669 1.94149 Alpha virt. eigenvalues -- 1.94402 1.95371 1.95649 1.96246 1.96313 Alpha virt. eigenvalues -- 1.97245 1.97820 1.98141 1.99252 2.00093 Alpha virt. eigenvalues -- 2.01106 2.02063 2.04265 2.04688 2.05258 Alpha virt. eigenvalues -- 2.05393 2.07283 2.07472 2.07831 2.08708 Alpha virt. eigenvalues -- 2.09162 2.09327 2.09570 2.10495 2.11507 Alpha virt. eigenvalues -- 2.12243 2.12998 2.13765 2.14098 2.15043 Alpha virt. eigenvalues -- 2.17292 2.17644 2.19967 2.20409 2.21598 Alpha virt. eigenvalues -- 2.22082 2.24764 2.25574 2.26491 2.27080 Alpha virt. eigenvalues -- 2.28402 2.29940 2.30622 2.31257 2.33251 Alpha virt. eigenvalues -- 2.33828 2.34655 2.35248 2.36306 2.37558 Alpha virt. eigenvalues -- 2.39860 2.40685 2.41274 2.42647 2.43848 Alpha virt. eigenvalues -- 2.44790 2.45185 2.45343 2.46155 2.47272 Alpha virt. eigenvalues -- 2.50107 2.52553 2.53558 2.55631 2.56688 Alpha virt. eigenvalues -- 2.58933 2.60176 2.60848 2.61231 2.61584 Alpha virt. eigenvalues -- 2.62010 2.63075 2.63240 2.63494 2.64391 Alpha virt. eigenvalues -- 2.64992 2.66169 2.67188 2.67327 2.68603 Alpha virt. eigenvalues -- 2.69542 2.70039 2.70557 2.70936 2.72008 Alpha virt. eigenvalues -- 2.73236 2.73593 2.74637 2.75400 2.75617 Alpha virt. eigenvalues -- 2.76343 2.76446 2.77200 2.77955 2.78049 Alpha virt. eigenvalues -- 2.79880 2.80130 2.80407 2.81592 2.81791 Alpha virt. eigenvalues -- 2.82464 2.83015 2.83828 2.84949 2.85119 Alpha virt. eigenvalues -- 2.86438 2.88107 2.88670 2.90165 2.90348 Alpha virt. eigenvalues -- 2.90746 2.91963 2.92733 2.93000 2.93914 Alpha virt. eigenvalues -- 2.94836 2.96118 2.96925 2.97407 2.98791 Alpha virt. eigenvalues -- 2.99823 3.00547 3.01307 3.01927 3.05144 Alpha virt. eigenvalues -- 3.06266 3.06488 3.07584 3.07884 3.09033 Alpha virt. eigenvalues -- 3.10284 3.12900 3.13535 3.13871 3.16740 Alpha virt. eigenvalues -- 3.17788 3.18725 3.19522 3.19758 3.20531 Alpha virt. eigenvalues -- 3.22735 3.23890 3.25448 3.26613 3.29757 Alpha virt. eigenvalues -- 3.34287 3.35892 3.37176 3.40448 3.41947 Alpha virt. eigenvalues -- 3.43053 3.46808 3.49262 3.51642 3.53623 Alpha virt. eigenvalues -- 3.54150 3.54865 3.56891 3.58411 3.60860 Alpha virt. eigenvalues -- 3.65741 3.68086 3.68464 3.69839 3.74195 Alpha virt. eigenvalues -- 3.77907 3.78660 3.79833 3.80447 3.82026 Alpha virt. eigenvalues -- 3.82411 3.84316 3.85529 3.88014 3.90640 Alpha virt. eigenvalues -- 3.91441 3.94667 3.95114 3.97099 3.97608 Alpha virt. eigenvalues -- 3.97762 3.98468 4.00511 4.01310 4.03162 Alpha virt. eigenvalues -- 4.05003 4.05909 4.07202 4.08683 4.12462 Alpha virt. eigenvalues -- 4.12785 4.14668 4.16776 4.19102 4.19785 Alpha virt. eigenvalues -- 4.22999 4.24893 4.35745 4.46156 4.48327 Alpha virt. eigenvalues -- 4.59425 4.61388 4.65231 4.81039 4.82010 Alpha virt. eigenvalues -- 4.84078 4.85917 4.88043 5.06610 5.09839 Alpha virt. eigenvalues -- 5.21409 5.43989 5.52474 5.72975 6.34110 Alpha virt. eigenvalues -- 6.38325 6.44789 6.51545 6.70737 6.80264 Alpha virt. eigenvalues -- 8.03511 17.29777 17.48148 17.53101 23.55545 Alpha virt. eigenvalues -- 23.58565 23.74908 23.76154 23.84662 23.85174 Alpha virt. eigenvalues -- 23.87902 23.90112 23.91997 23.93348 23.93879 Alpha virt. eigenvalues -- 23.94942 23.99097 24.00521 24.00684 24.04550 Alpha virt. eigenvalues -- 24.07781 24.07969 24.08935 24.15545 24.16700 Alpha virt. eigenvalues -- 24.45346 35.48701 35.54207 35.63779 35.68790 Alpha virt. eigenvalues -- 35.88530 50.01667 66.80088 66.82994 189.21764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.152483 0.000786 0.000008 -0.030899 -0.025476 0.012823 2 F 0.000786 8.999581 0.000140 -0.001060 -0.004046 0.000368 3 F 0.000008 0.000140 9.139155 0.000557 0.000528 0.000090 4 O -0.030899 -0.001060 0.000557 7.872128 0.006681 0.013983 5 N -0.025476 -0.004046 0.000528 0.006681 7.343139 0.109980 6 N 0.012823 0.000368 0.000090 0.013983 0.109980 6.974394 7 N -0.001197 -0.000379 0.000338 -0.003696 0.055261 -0.036606 8 N -0.129980 -0.000359 -0.000025 0.072436 0.000329 -0.010159 9 N 0.000049 0.000000 0.000000 -0.000000 -0.000000 0.000000 10 C 0.004760 -0.002029 0.000512 -0.000155 -0.092989 0.205770 11 C 0.014378 0.009049 -0.006164 0.002079 -0.134434 -0.097023 12 C 0.041676 -0.119189 -0.002703 -0.098440 -0.612597 -0.585632 13 C 0.145061 -0.041523 -0.016771 0.326668 -0.108278 0.160508 14 C -0.130692 -0.038785 0.002330 0.255957 0.016753 -0.058504 15 C -0.197627 0.003888 -0.002854 -0.024284 -0.009484 -0.011646 16 C -2.248529 -0.030301 0.000404 -0.091448 -0.068253 -0.022536 17 C -4.112690 -0.000725 -0.000003 -0.010886 0.037858 -0.020620 18 C 3.829638 0.000312 0.000031 0.022153 0.029252 0.064015 19 C -0.022911 -0.000000 -0.000000 -0.000165 0.000110 -0.000208 20 C 0.262243 -0.000076 -0.000003 0.006788 0.008090 -0.001760 21 C -0.316414 -0.000028 0.000000 -0.005872 0.003811 0.001517 22 C -0.136406 -0.000002 -0.000000 -0.000089 0.000875 -0.000051 23 C -0.028047 -0.000001 -0.000000 -0.004220 -0.001162 -0.000530 24 C -0.047159 0.000004 0.000001 0.007481 0.001322 -0.002788 25 C 0.536336 0.000062 -0.000003 -0.010092 -0.023472 0.006277 26 C -0.029646 -0.194630 -0.083281 -0.708487 -0.031135 0.235499 27 C 0.039714 0.072243 -0.215316 0.196629 0.354458 0.091169 28 C -0.005481 -0.008603 0.622048 0.161909 0.085201 -0.026648 29 C 0.006245 0.058342 -0.255369 0.022623 0.051616 0.042611 30 C -0.028934 -0.067591 0.041675 -0.006772 -0.041664 -0.093566 31 C 0.082003 0.537840 -0.004275 -0.124964 0.013053 0.120092 32 H 0.000220 -0.000037 -0.000012 0.000090 0.008289 -0.073199 33 H 0.003468 -0.005628 -0.000726 0.000530 -0.104098 -0.011133 34 H 0.038473 -0.001333 0.000935 0.110210 -0.025118 0.049669 35 H -0.036455 -0.010176 0.000160 0.033185 0.000316 -0.005779 36 H -0.181334 0.000004 0.000000 -0.000356 -0.000331 0.000086 37 H 0.041007 -0.000002 0.000000 -0.000136 -0.000111 0.000102 38 H -0.001599 0.000000 0.000000 0.000037 0.000022 0.000009 39 H -0.000150 -0.000000 -0.000000 0.000182 0.000158 0.000129 40 H 0.001806 0.000051 0.000006 0.002797 -0.000888 -0.003121 41 H -0.001345 0.000757 -0.027374 0.009542 0.003638 -0.011357 42 H -0.000019 0.001306 -0.024049 -0.000093 0.000238 0.000342 43 H 0.000162 -0.016113 0.001660 -0.000307 -0.001871 -0.000723 44 H -0.022688 -0.017456 0.000003 0.008198 -0.079204 0.001176 45 H -0.108013 -0.002002 -0.000115 -0.000700 0.040120 -0.010927 46 H 0.012559 -0.002006 -0.000024 0.006446 -0.003903 0.001764 47 H -0.026181 0.002225 -0.000120 0.000631 0.000706 -0.000358 48 H -0.017957 -0.002869 -0.000454 0.000637 0.002265 -0.001044 7 8 9 10 11 12 1 S -0.001197 -0.129980 0.000049 0.004760 0.014378 0.041676 2 F -0.000379 -0.000359 0.000000 -0.002029 0.009049 -0.119189 3 F 0.000338 -0.000025 0.000000 0.000512 -0.006164 -0.002703 4 O -0.003696 0.072436 -0.000000 -0.000155 0.002079 -0.098440 5 N 0.055261 0.000329 -0.000000 -0.092989 -0.134434 -0.612597 6 N -0.036606 -0.010159 0.000000 0.205770 -0.097023 -0.585632 7 N 6.655570 0.000848 -0.000000 0.288476 0.283084 0.079346 8 N 0.000848 7.266982 0.000003 -0.005784 0.005659 0.522011 9 N -0.000000 0.000003 6.954103 0.000000 0.000000 -0.000002 10 C 0.288476 -0.005784 0.000000 5.474815 -0.224149 -0.140181 11 C 0.283084 0.005659 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0.000000 -0.000036 -0.000022 -0.000001 0.000001 0.000023 44 H 0.000079 -0.007586 -0.004410 -0.001153 0.000456 0.000525 45 H 0.001822 0.015360 0.014427 0.005067 0.001480 0.002903 46 H -0.000473 0.010237 0.005899 0.001347 0.001467 -0.009516 47 H 0.000129 -0.003467 -0.003802 0.000368 -0.000479 0.002272 48 H -0.000027 0.000856 0.001273 -0.000071 -0.000287 -0.000669 25 26 27 28 29 30 1 S 0.536336 -0.029646 0.039714 -0.005481 0.006245 -0.028934 2 F 0.000062 -0.194630 0.072243 -0.008603 0.058342 -0.067591 3 F -0.000003 -0.083281 -0.215316 0.622048 -0.255369 0.041675 4 O -0.010092 -0.708487 0.196629 0.161909 0.022623 -0.006772 5 N -0.023472 -0.031135 0.354458 0.085201 0.051616 -0.041664 6 N 0.006277 0.235499 0.091169 -0.026648 0.042611 -0.093566 7 N -0.000562 -0.027009 -0.004610 0.023396 -0.018110 0.010506 8 N 0.207467 -0.242829 -0.061431 0.015568 -0.006675 -0.001481 9 N 0.030144 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C 0.001035 0.033425 0.037751 0.025826 -0.003362 0.008306 11 C 0.007038 -0.085525 0.026865 -0.133278 0.033255 0.105655 12 C -0.049173 -3.355953 -3.356391 0.141403 -0.440998 -0.381964 13 C 0.177743 1.870251 -0.822916 2.360423 -1.494934 0.740240 14 C -0.212590 -2.858808 -0.580697 0.283839 -0.162946 -0.248907 15 C -0.004833 0.587159 -0.016940 0.108755 -0.056298 -0.043673 16 C -0.088915 -0.317518 -1.055347 -0.257327 0.198096 -0.561071 17 C -2.388473 0.030136 -0.066382 0.002306 -0.003146 0.011335 18 C 0.508114 -0.151104 0.112589 -0.008609 0.013618 -0.012544 19 C -1.340057 -0.000030 -0.000088 0.000002 -0.000007 0.000013 20 C 1.066539 -0.087701 0.003798 0.003519 -0.000694 0.001325 21 C -0.898060 -0.010008 0.001432 0.000295 0.000123 0.000062 22 C -0.831178 -0.006797 0.001186 0.000184 -0.000016 0.000031 23 C 0.400030 0.005951 -0.001735 -0.000324 0.000001 -0.000037 24 C -0.907152 -0.008581 0.006697 0.000917 -0.000385 0.000988 25 C 9.354320 0.050982 0.008360 -0.002486 -0.000715 -0.000663 26 C 0.050982 17.576438 -0.886434 -3.117759 -0.035776 -2.664775 27 C 0.008360 -0.886434 14.555950 -1.601196 -2.833717 2.741693 28 C -0.002486 -3.117759 -1.601196 13.449177 -2.081505 2.835694 29 C -0.000715 -0.035776 -2.833717 -2.081505 12.256664 -4.351959 30 C -0.000663 -2.664775 2.741693 2.835694 -4.351959 19.400491 31 C 0.005884 -0.352802 -1.135782 -5.880802 4.661270 -12.006086 32 H 0.000206 0.001321 0.000688 0.001122 -0.000663 0.000166 33 H 0.000721 -0.049242 -0.027810 -0.009522 0.010838 0.014873 34 H 0.066161 0.374002 -0.127893 -0.130972 0.059837 -0.057968 35 H -0.024587 -0.391250 0.032156 0.015535 0.018933 0.131829 36 H -0.051718 0.002226 -0.000639 -0.000089 0.000012 0.000071 37 H 0.015812 0.000421 0.000100 -0.000016 0.000002 0.000004 38 H 0.021565 -0.000063 0.000008 0.000002 -0.000000 0.000001 39 H -0.002271 -0.000892 0.000109 -0.000001 -0.000013 0.000018 40 H 0.369173 -0.008032 0.004787 0.005445 -0.000441 0.000347 41 H 0.001045 -0.018672 0.575696 -0.204220 -0.231940 0.149489 42 H -0.000032 0.099321 -0.118055 -0.224674 0.604560 -0.160790 43 H 0.000082 0.004761 0.089234 0.100006 -0.214713 0.794575 44 H 0.001924 0.043521 0.000803 -0.015245 0.035367 -0.067032 45 H -0.038709 -0.149294 -0.014747 0.026417 -0.018791 0.024055 46 H 0.006613 -0.064070 0.024168 0.001265 0.004440 -0.011297 47 H -0.003365 0.046250 0.000934 0.008124 -0.001590 -0.004437 48 H -0.004051 0.035855 0.013042 -0.030999 0.003432 0.053293 31 32 33 34 35 36 1 S 0.082003 0.000220 0.003468 0.038473 -0.036455 -0.181334 2 F 0.537840 -0.000037 -0.005628 -0.001333 -0.010176 0.000004 3 F -0.004275 -0.000012 -0.000726 0.000935 0.000160 0.000000 4 O -0.124964 0.000090 0.000530 0.110210 0.033185 -0.000356 5 N 0.013053 0.008289 -0.104098 -0.025118 0.000316 -0.000331 6 N 0.120092 -0.073199 -0.011133 0.049669 -0.005779 0.000086 7 N -0.043238 -0.074503 -0.072960 -0.002448 0.000624 0.000021 8 N -0.108450 -0.000419 0.000976 0.004440 0.023488 0.019328 9 N 0.000000 0.000000 0.000000 0.000016 0.000001 -0.000044 10 C -0.094084 0.443518 0.038306 -0.016380 -0.002094 0.000005 11 C 0.099933 0.018429 0.463906 0.031966 0.001448 -0.000583 12 C -0.586669 -0.008060 0.040750 -0.078617 0.109203 -0.008984 13 C -7.750079 0.010946 -0.033779 -0.262037 -0.303004 -0.004635 14 C -0.961323 0.000465 0.033549 -0.253542 0.423116 -0.016885 15 C -0.491020 0.000466 -0.013160 -0.170576 -0.279457 0.008201 16 C 1.589606 -0.001239 0.011686 -0.002729 -0.053909 0.081061 17 C -0.030193 -0.000361 -0.003860 -0.102839 -0.092649 0.617878 18 C 0.207569 0.000494 0.007236 0.082761 0.314354 -0.223291 19 C -0.000096 0.000027 -0.000010 -0.002816 -0.000403 0.006895 20 C -0.026953 -0.000162 0.000177 0.001047 0.020389 -0.067770 21 C 0.000781 -0.000173 -0.000056 0.006677 0.012627 0.027078 22 C -0.001831 0.000019 -0.000036 -0.004777 -0.000173 0.006855 23 C 0.000254 -0.000032 -0.000018 0.028583 -0.001759 0.009368 24 C -0.003780 0.000085 0.000046 -0.020744 -0.010932 0.015923 25 C 0.005884 0.000206 0.000721 0.066161 -0.024587 -0.051718 26 C -0.352802 0.001321 -0.049242 0.374002 -0.391250 0.002226 27 C -1.135782 0.000688 -0.027810 -0.127893 0.032156 -0.000639 28 C -5.880802 0.001122 -0.009522 -0.130972 0.015535 -0.000089 29 C 4.661270 -0.000663 0.010838 0.059837 0.018933 0.000012 30 C -12.006086 0.000166 0.014873 -0.057968 0.131829 0.000071 31 C 29.109241 -0.004530 -0.014476 0.287959 0.064123 0.000592 32 H -0.004530 0.486254 0.000457 -0.002494 -0.000379 -0.000000 33 H -0.014476 0.000457 0.515218 0.003806 0.007346 -0.000070 34 H 0.287959 -0.002494 0.003806 0.829021 0.051511 -0.001370 35 H 0.064123 -0.000379 0.007346 0.051511 0.750541 -0.000585 36 H 0.000592 -0.000000 -0.000070 -0.001370 -0.000585 0.457171 37 H 0.000191 -0.000006 0.000011 0.000963 -0.000054 -0.013142 38 H -0.000014 0.000002 0.000000 -0.000258 0.000021 0.002210 39 H -0.000063 -0.000030 0.000004 0.002105 0.000157 -0.000441 40 H -0.009187 0.000291 -0.000086 -0.073934 -0.006712 0.001734 41 H 0.029215 0.000482 -0.003847 -0.050284 -0.009795 0.000047 42 H 0.108008 -0.000012 -0.000347 0.000725 -0.000771 0.000000 43 H -0.481232 0.000006 0.000397 -0.001024 -0.001558 -0.000000 44 H 0.279322 -0.000126 -0.021243 0.004926 -0.034954 0.000726 45 H -0.143336 -0.000772 0.003738 -0.005356 0.032016 0.001852 46 H -0.021537 -0.000082 0.000381 0.028049 0.019500 0.000132 47 H -0.026124 0.000022 -0.000414 -0.013711 -0.045404 0.000035 48 H 0.056480 0.000021 -0.001483 -0.008825 -0.006352 0.000442 37 38 39 40 41 42 1 S 0.041007 -0.001599 -0.000150 0.001806 -0.001345 -0.000019 2 F -0.000002 0.000000 -0.000000 0.000051 0.000757 0.001306 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027374 -0.024049 4 O -0.000136 0.000037 0.000182 0.002797 0.009542 -0.000093 5 N -0.000111 0.000022 0.000158 -0.000888 0.003638 0.000238 6 N 0.000102 0.000009 0.000129 -0.003121 -0.011357 0.000342 7 N -0.000012 -0.000000 0.000001 -0.000041 0.001702 -0.000184 8 N -0.000664 -0.000627 -0.001426 0.014725 -0.005314 -0.000002 9 N 0.000139 -0.000384 0.000647 -0.000649 -0.000000 0.000000 10 C -0.000011 0.000002 -0.000036 0.001423 -0.004234 0.000011 11 C 0.000201 -0.000001 0.000055 -0.001391 -0.006369 0.000616 12 C 0.000479 -0.000183 0.001024 -0.016304 -0.001039 -0.001920 13 C 0.003072 -0.000034 -0.002598 0.075894 0.049332 0.011651 14 C 0.000526 0.000189 0.003057 -0.022686 -0.018393 -0.003198 15 C -0.001630 0.000105 -0.000749 0.029328 0.023582 0.001738 16 C -0.031628 0.001088 -0.001048 0.008715 0.008304 0.002200 17 C -0.087506 0.022834 -0.001549 0.092659 0.004242 0.000035 18 C 0.027875 -0.015788 -0.002774 -0.032160 -0.007418 0.000014 19 C 0.016063 -0.090922 -0.100816 0.046076 0.000071 -0.000000 20 C -0.028929 0.037274 0.068660 -0.128445 -0.003569 0.000011 21 C 0.402055 -0.027979 0.031117 -0.029503 -0.000426 0.000002 22 C 0.038073 0.300141 0.072782 -0.044903 -0.000271 0.000000 23 C -0.014859 -0.001902 -0.010317 -0.103114 -0.000117 -0.000000 24 C -0.037829 0.057274 0.235012 0.149939 0.001505 -0.000007 25 C 0.015812 0.021565 -0.002271 0.369173 0.001045 -0.000032 26 C 0.000421 -0.000063 -0.000892 -0.008032 -0.018672 0.099321 27 C 0.000100 0.000008 0.000109 0.004787 0.575696 -0.118055 28 C -0.000016 0.000002 -0.000001 0.005445 -0.204220 -0.224674 29 C 0.000002 -0.000000 -0.000013 -0.000441 -0.231940 0.604560 30 C 0.000004 0.000001 0.000018 0.000347 0.149489 -0.160790 31 C 0.000191 -0.000014 -0.000063 -0.009187 0.029215 0.108008 32 H -0.000006 0.000002 -0.000030 0.000291 0.000482 -0.000012 33 H 0.000011 0.000000 0.000004 -0.000086 -0.003847 -0.000347 34 H 0.000963 -0.000258 0.002105 -0.073934 -0.050284 0.000725 35 H -0.000054 0.000021 0.000157 -0.006712 -0.009795 -0.000771 36 H -0.013142 0.002210 -0.000441 0.001734 0.000047 0.000000 37 H 0.576958 -0.031047 0.004185 -0.008423 0.000008 -0.000000 38 H -0.031047 0.509372 -0.004724 0.004995 -0.000002 0.000000 39 H 0.004185 -0.004724 0.509967 -0.034331 -0.000095 0.000000 40 H -0.008423 0.004995 -0.034331 0.600112 0.003310 -0.000006 41 H 0.000008 -0.000002 -0.000095 0.003310 0.513569 -0.006639 42 H -0.000000 0.000000 0.000000 -0.000006 -0.006639 0.497466 43 H -0.000000 0.000000 -0.000000 0.000013 0.003971 -0.021167 44 H -0.000009 -0.000018 -0.000020 -0.000131 0.002805 0.000096 45 H -0.001923 0.000143 0.000068 -0.003481 -0.002345 -0.000220 46 H 0.000173 -0.000043 0.000479 -0.009283 -0.008031 -0.000043 47 H -0.000259 0.000027 -0.000134 0.004344 0.002010 0.000179 48 H -0.000048 0.000003 -0.000010 0.000668 0.003673 -0.000621 43 44 45 46 47 48 1 S 0.000162 -0.022688 -0.108013 0.012559 -0.026181 -0.017957 2 F -0.016113 -0.017456 -0.002002 -0.002006 0.002225 -0.002869 3 F 0.001660 0.000003 -0.000115 -0.000024 -0.000120 -0.000454 4 O -0.000307 0.008198 -0.000700 0.006446 0.000631 0.000637 5 N -0.001871 -0.079204 0.040120 -0.003903 0.000706 0.002265 6 N -0.000723 0.001176 -0.010927 0.001764 -0.000358 -0.001044 7 N -0.000031 0.002590 0.008634 -0.000015 0.000054 0.000242 8 N -0.000095 -0.003886 0.015577 0.019891 -0.009839 0.015448 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000132 -0.023304 -0.010665 -0.000651 0.000248 0.000114 11 C 0.002726 -0.027982 0.030644 0.001526 -0.001283 -0.005425 12 C -0.004394 0.410205 0.495024 0.012794 -0.016033 -0.032621 13 C 0.018423 -0.048523 -0.222208 -0.111657 0.025859 -0.079920 14 C -0.005674 -0.194032 0.185738 0.065734 -0.076702 -0.128689 15 C 0.003505 0.030830 -0.042556 0.388059 0.498397 0.467631 16 C -0.012199 0.090754 -0.007454 -0.038303 0.040473 -0.014465 17 C 0.000063 0.037983 0.115902 -0.025673 0.042830 0.009597 18 C -0.000874 -0.108871 -0.076921 0.050750 -0.112751 0.021661 19 C 0.000000 0.000079 0.001822 -0.000473 0.000129 -0.000027 20 C -0.000036 -0.007586 0.015360 0.010237 -0.003467 0.000856 21 C -0.000022 -0.004410 0.014427 0.005899 -0.003802 0.001273 22 C -0.000001 -0.001153 0.005067 0.001347 0.000368 -0.000071 23 C 0.000001 0.000456 0.001480 0.001467 -0.000479 -0.000287 24 C 0.000023 0.000525 0.002903 -0.009516 0.002272 -0.000669 25 C 0.000082 0.001924 -0.038709 0.006613 -0.003365 -0.004051 26 C 0.004761 0.043521 -0.149294 -0.064070 0.046250 0.035855 27 C 0.089234 0.000803 -0.014747 0.024168 0.000934 0.013042 28 C 0.100006 -0.015245 0.026417 0.001265 0.008124 -0.030999 29 C -0.214713 0.035367 -0.018791 0.004440 -0.001590 0.003432 30 C 0.794575 -0.067032 0.024055 -0.011297 -0.004437 0.053293 31 C -0.481232 0.279322 -0.143336 -0.021537 -0.026124 0.056480 32 H 0.000006 -0.000126 -0.000772 -0.000082 0.000022 0.000021 33 H 0.000397 -0.021243 0.003738 0.000381 -0.000414 -0.001483 34 H -0.001024 0.004926 -0.005356 0.028049 -0.013711 -0.008825 35 H -0.001558 -0.034954 0.032016 0.019500 -0.045404 -0.006352 36 H -0.000000 0.000726 0.001852 0.000132 0.000035 0.000442 37 H -0.000000 -0.000009 -0.001923 0.000173 -0.000259 -0.000048 38 H 0.000000 -0.000018 0.000143 -0.000043 0.000027 0.000003 39 H -0.000000 -0.000020 0.000068 0.000479 -0.000134 -0.000010 40 H 0.000013 -0.000131 -0.003481 -0.009283 0.004344 0.000668 41 H 0.003971 0.002805 -0.002345 -0.008031 0.002010 0.003673 42 H -0.021167 0.000096 -0.000220 -0.000043 0.000179 -0.000621 43 H 0.507022 -0.001653 0.000592 -0.000134 0.000284 -0.000438 44 H -0.001653 0.583507 -0.076365 -0.002574 0.004031 0.000913 45 H 0.000592 -0.076365 0.611769 0.002668 -0.004554 -0.000001 46 H -0.000134 -0.002574 0.002668 0.498237 -0.035534 -0.028246 47 H 0.000284 0.004031 -0.004554 -0.035534 0.565341 -0.024813 48 H -0.000438 0.000913 -0.000001 -0.028246 -0.024813 0.546105 Mulliken charges: 1 1 S -0.338069 2 F -0.120008 3 F -0.170936 4 O -0.017437 5 N 0.194444 6 N -0.006457 7 N -0.161844 8 N 0.441301 9 N -0.206313 10 C -0.041744 11 C -0.156709 12 C -1.245134 13 C 0.399674 14 C -0.062274 15 C -0.796099 16 C 0.307621 17 C -0.050719 18 C -0.570134 19 C -1.812814 20 C 0.881930 21 C -0.381975 22 C -0.655244 23 C 2.212462 24 C -0.743257 25 C 0.039523 26 C 0.940584 27 C -0.064133 28 C -0.538622 29 C 0.132882 30 C -0.253522 31 C -0.950491 32 H 0.193201 33 H 0.215585 34 H 0.354201 35 H 0.256614 36 H 0.312312 37 H 0.129826 38 H 0.218264 39 H 0.234572 40 H 0.118615 41 H 0.235102 42 H 0.234331 43 H 0.236886 44 H 0.217726 45 H 0.305447 46 H 0.208513 47 H 0.165582 48 H 0.156734 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338069 2 F -0.120008 3 F -0.170936 4 O 0.336764 5 N 0.194444 6 N -0.006457 7 N -0.161844 8 N 0.441301 9 N -0.206313 10 C 0.151457 11 C 0.058876 12 C -0.721962 13 C 0.399674 14 C 0.194340 15 C -0.265270 16 C 0.307621 17 C 0.261593 18 C -0.570134 19 C -1.812814 20 C 0.881930 21 C -0.252149 22 C -0.436979 23 C 2.212462 24 C -0.508686 25 C 0.158139 26 C 0.940584 27 C 0.170969 28 C -0.538622 29 C 0.367213 30 C -0.016636 31 C -0.950491 Electronic spatial extent (au): = 100249.6759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3697 Y= 0.5866 Z= -2.9055 Tot= 10.7851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3277 YY= -203.3591 ZZ= -233.3504 XY= -83.8040 XZ= -77.5780 YZ= -4.3756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6847 YY= 10.6533 ZZ= -19.3380 XY= -83.8040 XZ= -77.5780 YZ= -4.3756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.7756 YYY= -5281.4663 ZZZ= -3917.0453 XYY= -883.1167 XXY= -1713.0225 XXZ= -1221.0562 XZZ= -896.0431 YZZ= -1552.6076 YYZ= -1214.9097 XYZ= -466.3660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4138.3815 YYYY= -97226.5155 ZZZZ= -59322.9150 XXXY= -2138.4482 XXXZ= -2734.2503 YYYX= -10548.8466 YYYZ= -27677.5147 ZZZX= -11394.5304 ZZZY= -23836.1256 XXYY= -16507.2079 XXZZ= -10925.2182 YYZZ= -21952.7498 XXYZ= -8471.9359 YYXZ= -4209.9939 ZZXY= -4665.6294 N-N= 3.101135819224D+03 E-N=-1.041017670755D+04 KE= 1.789703777427D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\# b3lyp/6-311++g(d,p) nosymm opt freq scrf( cpcm, solvent=toluene)\\gaussian input\\0,1\S,-2.9392226989,8.04733283 78,6.7401216331\F,-2.0106071551,10.8005535601,2.7341547426\F,2.4050507 82,9.3162432667,-0.0753753108\O,1.1150015477,8.4558243196,4.4661255013 \N,1.1066283106,11.2796547331,5.0740619037\N,2.0886382782,11.095487710 2,5.9967465098\N,2.655735,12.7496710802,4.563144983\N,-0.4774083138,7. 3689044207,6.5119039336\N,3.7239682297,4.06030365,11.9753682512\C,2.99 08173458,11.995421286,5.6465838875\C,1.4680858076,12.2720642315,4.2324 228979\C,-0.1023130109,10.4715129241,5.0960822927\C,-0.040283303,9.216 0900567,4.1679520836\C,-1.3378185498,8.3500271143,4.3918026619\C,-1.38 38683022,7.1178020826,3.4654173522\C,-1.4485826207,7.9074221529,5.8318 487906\C,-2.155233812,7.3261777805,8.097944675\C,-0.8480504106,7.03652 09391,7.8034028757\C,2.9566418368,4.5661698091,11.2737874818\C,0.13343 46335,6.4112567218,8.7073466828\C,-0.0888797555,6.3491877222,10.092629 5366\C,0.8301282569,5.7449574842,10.9360541977\C,2.0059751664,5.189934 9958,10.4076437529\C,2.2435340082,5.2535918744,9.0272496339\C,1.315998 0349,5.8588663044,8.1915423713\C,0.0774160501,9.6455688439,2.701183268 3\C,1.1990612071,9.2840321273,1.9478994957\C,1.3030819408,9.6850847995 ,0.6267941941\C,0.3341635904,10.4441025237,-0.0074233046\C,-0.78825543 56,10.8130992533,0.7290259211\C,-0.8907587047,10.4120139093,2.05013924 23\H,3.9145868594,12.1157912928,6.1917316148\H,0.8475141147,12.6105811 196,3.4176205547\H,0.9605949624,8.0071160543,5.3172980345\H,-2.1993587 068,8.9818312217,4.169921519\H,-2.7000648619,7.1438017322,9.0100984452 \H,-0.9798578852,6.7899258297,10.5223774463\H,0.6483505009,5.706763036 4,12.0027416999\H,3.1506265915,4.8281468762,8.6165384417\H,1.501633086 5,5.9009865862,7.1267633395\H,1.981176726,8.6929976958,2.4018851421\H, 0.4538825674,10.7372836017,-1.042226851\H,-1.5807343101,11.4054935089, 0.2897461902\H,-0.9477797005,11.1026835268,4.8242719569\H,-0.230972064 ,10.149958694,6.1280895684\H,-0.5160152484,6.47758592,3.6286725217\H,- 2.2857691438,6.534863457,3.6630589905\H,-1.399250442,7.4223193316,2.41 77902471\\Version=ES64L-G16RevA.03\HF=-1795.8161392\RMSD=4.238e-09\RMS F=3.294e-06\Dipole=-4.0797671,0.2307674,-1.1431097\Quadrupole=6.456871 3,7.9204822,-14.3773535,-62.3062266,-57.6773547,-3.2531176\PG=C01 [X(C 22H17F2N5O1S1)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 22 hours 2 minutes 31.5 seconds. Elapsed time: 0 days 5 hours 31 minutes 11.0 seconds. File lengths (MBytes): RWF= 505 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 17 03:50:08 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-108710.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9392226989,8.0473328378,6.7401216331 F,0,-2.0106071551,10.8005535601,2.7341547426 F,0,2.405050782,9.3162432667,-0.0753753108 O,0,1.1150015477,8.4558243196,4.4661255013 N,0,1.1066283106,11.2796547331,5.0740619037 N,0,2.0886382782,11.0954877102,5.9967465098 N,0,2.655735,12.7496710802,4.563144983 N,0,-0.4774083138,7.3689044207,6.5119039336 N,0,3.7239682297,4.06030365,11.9753682512 C,0,2.9908173458,11.995421286,5.6465838875 C,0,1.4680858076,12.2720642315,4.2324228979 C,0,-0.1023130109,10.4715129241,5.0960822927 C,0,-0.040283303,9.2160900567,4.1679520836 C,0,-1.3378185498,8.3500271143,4.3918026619 C,0,-1.3838683022,7.1178020826,3.4654173522 C,0,-1.4485826207,7.9074221529,5.8318487906 C,0,-2.155233812,7.3261777805,8.097944675 C,0,-0.8480504106,7.0365209391,7.8034028757 C,0,2.9566418368,4.5661698091,11.2737874818 C,0,0.1334346335,6.4112567218,8.7073466828 C,0,-0.0888797555,6.3491877222,10.0926295366 C,0,0.8301282569,5.7449574842,10.9360541977 C,0,2.0059751664,5.1899349958,10.4076437529 C,0,2.2435340082,5.2535918744,9.0272496339 C,0,1.3159980349,5.8588663044,8.1915423713 C,0,0.0774160501,9.6455688439,2.7011832683 C,0,1.1990612071,9.2840321273,1.9478994957 C,0,1.3030819408,9.6850847995,0.6267941941 C,0,0.3341635904,10.4441025237,-0.0074233046 C,0,-0.7882554356,10.8130992533,0.7290259211 C,0,-0.8907587047,10.4120139093,2.0501392423 H,0,3.9145868594,12.1157912928,6.1917316148 H,0,0.8475141147,12.6105811196,3.4176205547 H,0,0.9605949624,8.0071160543,5.3172980345 H,0,-2.1993587068,8.9818312217,4.169921519 H,0,-2.7000648619,7.1438017322,9.0100984452 H,0,-0.9798578852,6.7899258297,10.5223774463 H,0,0.6483505009,5.7067630364,12.0027416999 H,0,3.1506265915,4.8281468762,8.6165384417 H,0,1.5016330865,5.9009865862,7.1267633395 H,0,1.981176726,8.6929976958,2.4018851421 H,0,0.4538825674,10.7372836017,-1.042226851 H,0,-1.5807343101,11.4054935089,0.2897461902 H,0,-0.9477797005,11.1026835268,4.8242719569 H,0,-0.230972064,10.149958694,6.1280895684 H,0,-0.5160152484,6.47758592,3.6286725217 H,0,-2.2857691438,6.534863457,3.6630589905 H,0,-1.399250442,7.4223193316,2.4177902471 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7512 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7258 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3685 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3577 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4148 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9745 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.36 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3505 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4543 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3215 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.362 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3221 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3022 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3841 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1562 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0787 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5625 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.576 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5329 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5423 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5106 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0912 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0919 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0911 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3709 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.078 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4736 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4294 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4044 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4034 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.386 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0829 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4035 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0827 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4021 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3875 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0828 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0817 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3987 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3959 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0803 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3846 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3922 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) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3124 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.5855 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.2116 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9777 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8105 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.7653 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.7053 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.7612 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 114.8308 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.7617 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.4062 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.4866 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 123.1865 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.325 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.8584 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.6249 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.0659 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3697 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.2988 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.4163 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8157 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3077 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8297 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9342 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.2625 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6767 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 112.2295 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.9029 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6366 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.6526 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.4751 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 107.7944 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.8115 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.0276 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.742 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4662 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5871 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1282 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.3924 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.2391 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.3565 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6348 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4527 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8996 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.8953 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.7307 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3672 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.226 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1848 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5889 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9677 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2443 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.7809 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.92 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.236 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.842 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1087 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2451 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.646 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9687 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8354 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.1959 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9058 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.4113 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.6816 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.2984 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 123.151 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.5476 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9519 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7135 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3346 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4085 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.6849 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.9067 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 117.8497 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.6035 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5468 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1876 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.3699 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.4425 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.3606 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.083 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.5564 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.928 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1116 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0577 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.7317 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4093 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3906 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.3086 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -46.7647 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.1148 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) -0.1769 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.958 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) 0.1352 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.3989 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) 179.9847 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 0.4506 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -94.194 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 142.3918 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 26.0333 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 85.9718 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -37.4424 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -153.8009 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.1678 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.7701 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0908 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6857 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) -0.0303 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4857 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.3122 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.0719 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.6458 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.7611 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.3065 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.2116 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.1499 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.7671 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.3279 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.3106 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.0846 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.8205 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.459 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -61.843 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.182 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 178.872 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 177.5539 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.4211 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 58.2689 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 56.1675 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.1926 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -63.1174 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.9294 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) 179.7336 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.3583 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9787 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.0428 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.6202 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.9981 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.9462 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.5706 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7282 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.2199 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.7031 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.7907 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.2612 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.222 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 133.1365 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.2094 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.3631 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.2909 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 15.5428 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.8032 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6744 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.7203 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9962 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0497 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.7139 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.479 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.2906 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.5164 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.1858 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.7994 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6242 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3906 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.2917 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.3021 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.5204 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.8858 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.307 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.7905 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.7219 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.7615 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9829 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.1241 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4974 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3614 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9153 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0187 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2261 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.8774 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.1014 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6941 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7947 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.202 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.4725 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.4675 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.093 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.847 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4867 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.4907 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8468 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.1306 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9806 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0176 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.0797 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.9221 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9731 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0174 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0286 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9844 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0047 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9559 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9505 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0888 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8902 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0876 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1483 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.8738 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 -2.939223 8.047333 6.740122 2 9 0 -2.010607 10.800554 2.734155 3 9 0 2.405051 9.316243 -0.075375 4 8 0 1.115002 8.455824 4.466126 5 7 0 1.106628 11.279655 5.074062 6 7 0 2.088638 11.095488 5.996747 7 7 0 2.655735 12.749671 4.563145 8 7 0 -0.477408 7.368904 6.511904 9 7 0 3.723968 4.060304 11.975368 10 6 0 2.990817 11.995421 5.646584 11 6 0 1.468086 12.272064 4.232423 12 6 0 -0.102313 10.471513 5.096082 13 6 0 -0.040283 9.216090 4.167952 14 6 0 -1.337819 8.350027 4.391803 15 6 0 -1.383868 7.117802 3.465417 16 6 0 -1.448583 7.907422 5.831849 17 6 0 -2.155234 7.326178 8.097945 18 6 0 -0.848050 7.036521 7.803403 19 6 0 2.956642 4.566170 11.273787 20 6 0 0.133435 6.411257 8.707347 21 6 0 -0.088880 6.349188 10.092630 22 6 0 0.830128 5.744957 10.936054 23 6 0 2.005975 5.189935 10.407644 24 6 0 2.243534 5.253592 9.027250 25 6 0 1.315998 5.858866 8.191542 26 6 0 0.077416 9.645569 2.701183 27 6 0 1.199061 9.284032 1.947899 28 6 0 1.303082 9.685085 0.626794 29 6 0 0.334164 10.444103 -0.007423 30 6 0 -0.788255 10.813099 0.729026 31 6 0 -0.890759 10.412014 2.050139 32 1 0 3.914587 12.115791 6.191732 33 1 0 0.847514 12.610581 3.417621 34 1 0 0.960595 8.007116 5.317298 35 1 0 -2.199359 8.981831 4.169922 36 1 0 -2.700065 7.143802 9.010098 37 1 0 -0.979858 6.789926 10.522377 38 1 0 0.648351 5.706763 12.002742 39 1 0 3.150627 4.828147 8.616538 40 1 0 1.501633 5.900987 7.126763 41 1 0 1.981177 8.692998 2.401885 42 1 0 0.453883 10.737284 -1.042227 43 1 0 -1.580734 11.405494 0.289746 44 1 0 -0.947780 11.102684 4.824272 45 1 0 -0.230972 10.149959 6.128090 46 1 0 -0.516015 6.477586 3.628673 47 1 0 -2.285769 6.534863 3.663059 48 1 0 -1.399250 7.422319 2.417790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948770 0.000000 3 F 8.753422 5.440098 0.000000 4 O 4.666332 4.273980 4.798935 0.000000 5 N 5.439905 3.927068 5.661942 2.888542 0.000000 6 N 5.926486 5.247409 6.335337 3.202904 1.360003 7 N 7.625927 5.377640 5.776430 4.562937 2.195841 8 N 2.563763 5.329006 7.449359 2.811116 4.457637 9 N 9.364952 12.795169 13.213057 9.083834 10.324608 10 C 7.207538 5.909670 6.345229 4.176232 2.095297 11 C 6.600097 4.063429 5.307721 3.839658 1.350513 12 C 4.077692 3.054268 5.862209 2.437560 1.454344 13 C 4.047950 2.906626 4.898522 1.414777 2.528782 14 C 2.858447 3.034060 5.907480 2.456225 3.876018 15 C 3.742572 3.806600 5.632607 3.006006 5.109924 16 C 1.751155 4.275721 7.192396 2.955995 4.298290 17 C 1.725800 6.392374 9.568684 5.016039 5.950932 18 C 2.554468 6.420028 8.823545 4.123762 5.410569 19 C 8.211811 11.681885 12.315476 8.053900 9.323627 20 C 3.998493 7.716337 9.525513 4.809541 6.152167 21 C 4.716721 8.812199 10.881702 6.127381 7.136159 22 C 6.092191 10.044898 11.682724 7.020679 8.066739 23 C 6.787520 10.319613 11.272949 6.838239 8.144974 24 C 6.316400 9.405825 9.969403 5.686100 7.296142 25 C 5.000291 8.078964 9.026706 4.545693 6.256794 26 C 5.288430 2.386403 3.638079 2.367931 3.059423 27 C 6.451373 3.635933 2.355651 2.652255 3.709979 28 C 7.619196 4.082374 1.357727 4.035706 4.728577 29 C 7.873305 3.625087 2.359080 4.957378 5.207335 30 C 6.957686 2.348370 3.617298 4.810930 4.763150 31 C 5.637717 1.368540 4.071963 3.699560 3.726455 32 H 7.989230 6.985171 7.028001 4.920442 3.135752 33 H 6.797178 3.451403 5.047732 4.293357 2.140631 34 H 4.151460 4.827418 5.734212 0.974513 3.284813 35 H 2.833128 2.324824 6.271759 3.368888 4.126380 36 H 2.454864 7.296208 10.645541 6.076498 6.862112 37 H 4.441356 8.820657 11.408429 6.621317 7.361741 38 H 6.785582 10.905203 12.727736 8.035900 8.903580 39 H 7.139353 9.844309 9.810620 5.876201 7.638653 40 H 4.947474 7.458994 8.021904 3.708864 5.770588 41 H 6.591472 4.526205 2.589387 2.251133 3.820492 42 H 8.905838 4.509853 2.600234 5.998673 6.174887 43 H 7.397978 2.554579 4.514949 5.780111 5.488846 44 H 4.119647 2.364207 6.199950 3.374789 2.077091 45 H 3.482849 3.887051 6.791662 2.728344 2.043615 46 H 4.244662 4.660688 5.505504 2.697215 5.270862 47 H 3.490398 4.374322 6.611789 3.987511 6.001028 48 H 4.630843 3.447653 4.927020 3.403715 5.311708 6 7 8 9 10 6 N 0.000000 7 N 2.261224 0.000000 8 N 4.553834 6.524331 0.000000 9 N 9.376142 11.471150 7.645119 0.000000 10 C 1.321522 1.361989 5.846540 10.176302 0.000000 11 C 2.209583 1.322118 5.746473 11.509788 2.096448 12 C 2.449655 3.616747 3.430951 10.152271 3.491820 13 C 3.377711 4.462162 3.016170 10.085012 4.370195 14 C 4.674827 5.944299 2.489525 10.076402 5.796591 15 C 5.855588 7.017218 3.188386 10.385449 6.905544 16 C 4.764754 6.473207 1.302174 8.904967 6.037742 17 C 6.052535 8.065638 2.309210 7.763077 7.368368 18 C 5.325726 7.444183 1.384133 6.867789 6.631702 19 C 8.439940 10.587396 6.505656 1.156246 9.319891 20 C 5.754320 7.981974 2.471879 5.394337 6.979670 21 C 6.636656 8.892373 3.743310 4.829234 7.818683 22 C 7.389775 9.644316 4.890804 3.506072 8.468493 23 C 7.371459 9.577576 5.108022 2.585600 8.363746 24 C 6.582985 8.734377 4.266736 3.508137 7.578892 25 C 5.730297 7.902111 2.884043 4.832234 6.851215 26 C 4.124078 4.444106 4.473547 11.423793 4.762888 27 C 4.523923 4.579526 5.225744 11.585017 4.923646 28 C 5.607381 5.168773 6.570339 12.895309 5.777923 29 C 6.289081 5.620982 7.253766 13.993961 6.436785 30 C 6.008755 5.505620 6.738010 13.872297 6.313609 31 C 4.991959 4.935327 5.416523 12.655042 5.523425 32 H 2.100744 2.153789 6.474957 9.918552 1.079363 33 H 3.238485 2.145049 6.229381 12.434479 3.152848 34 H 3.357405 5.092551 1.975412 8.218483 4.487406 35 H 5.117788 6.158180 3.324384 10.965046 6.180630 36 H 6.901289 8.937883 3.351395 7.718095 8.199853 37 H 6.959516 9.178701 4.083083 5.629210 8.163137 38 H 8.196631 10.439336 5.846310 3.488696 9.243112 39 H 6.875368 8.912096 4.903832 3.492856 7.759896 40 H 5.348304 7.403281 2.539575 5.642327 6.445986 41 H 4.325105 4.645715 4.968915 10.777326 4.738507 42 H 7.235184 6.349650 8.323351 14.991107 7.263549 43 H 6.791925 6.165746 7.498442 14.786664 7.067023 44 H 3.254932 3.970652 4.124374 11.070615 4.121374 45 H 2.508360 4.188154 2.818210 9.322881 3.743996 46 H 5.806635 7.090296 3.018106 9.668922 6.842247 47 H 6.736530 7.990773 3.475876 10.551534 7.848212 48 H 6.202134 7.030372 4.196953 11.353317 7.114145 11 12 13 14 15 11 C 0.000000 12 C 2.540481 0.000000 13 C 3.408565 1.562485 0.000000 14 C 4.825026 2.554053 1.575999 0.000000 15 C 5.940400 3.943200 2.588743 1.542300 0.000000 16 C 5.487733 2.988035 2.542532 1.510596 2.495533 17 C 7.247930 4.808201 4.846610 3.930894 4.700929 18 C 6.747392 4.436764 4.315033 3.688385 4.371707 19 C 10.544071 9.077132 9.005344 8.951072 9.290936 20 C 7.493684 5.438979 5.338855 4.954527 5.502657 21 C 8.476239 6.477594 6.582043 6.169492 6.796154 22 C 9.378101 7.570670 7.655951 7.369777 7.911820 23 C 9.411654 7.781557 7.702652 7.573472 7.962551 24 C 8.535258 6.941453 6.673079 6.625811 6.896906 25 C 7.538360 5.733235 5.412922 5.261810 5.586632 26 C 3.343222 2.539690 1.532878 2.557247 3.018114 27 C 3.770909 3.607595 2.543467 3.644281 3.696882 28 C 4.440748 4.750594 3.816331 4.788739 4.676369 29 C 4.754316 5.122210 4.368293 5.151103 5.106518 30 C 4.415138 4.433777 3.864727 4.447997 4.636574 31 C 3.712990 3.146896 2.576562 3.151990 3.619116 32 H 3.138261 4.476559 5.305181 6.708836 7.777295 33 H 1.078706 2.880107 3.588001 4.886413 5.928910 34 H 4.429930 2.692947 1.945346 2.501366 3.117186 35 H 4.927442 2.733958 2.171748 1.091173 2.153127 36 H 8.154676 5.756865 5.900441 4.963804 5.698819 37 H 8.695389 6.615803 6.866425 6.336087 7.076116 38 H 10.205538 8.424267 8.612405 8.298078 8.888580 39 H 8.801325 7.404243 7.016115 7.099167 7.234515 40 H 6.997783 5.252239 4.703401 4.641152 4.817905 41 H 4.052635 3.842232 2.734761 3.884988 3.864695 42 H 5.586241 6.169184 5.450155 6.199828 6.066039 43 H 5.058750 5.114579 4.712426 5.120718 5.339283 44 H 2.748480 1.089528 2.193978 2.813588 4.232722 45 H 3.314164 1.088572 2.179590 2.734878 4.196781 46 H 6.154442 4.275031 2.831351 2.182605 1.090733 47 H 6.879758 4.724219 3.533568 2.173591 1.091927 48 H 5.918998 4.260619 2.850872 2.182004 1.091096 16 17 18 19 20 16 C 0.000000 17 C 2.443848 0.000000 18 C 2.237439 1.370906 0.000000 19 C 7.757878 6.620793 5.711557 0.000000 20 C 3.606907 2.538987 1.473561 4.238097 0.000000 21 C 4.736152 3.033661 2.507853 3.721490 1.404381 22 C 5.993471 4.412200 3.781260 2.454723 2.428266 23 C 6.344809 5.216695 4.282220 1.429355 2.808744 24 C 5.557439 4.950594 3.772868 2.455199 2.427971 25 C 4.172247 3.769776 2.494119 3.723306 1.403441 26 C 3.892415 6.284054 5.804848 10.372067 6.821870 27 C 4.897973 7.273757 6.597643 10.598090 7.421491 28 C 6.150149 8.564022 7.946444 11.928789 8.796667 29 C 6.611356 9.034132 8.603386 12.988195 9.604757 30 C 5.909128 8.266088 8.019534 12.815630 9.158566 31 C 4.570063 6.906318 6.670519 11.578086 7.834120 32 H 6.826674 7.963465 7.146970 9.151051 7.291580 33 H 5.763702 7.671170 7.292474 11.440294 8.180632 34 H 2.465530 4.231319 3.223968 7.162687 3.837107 35 H 2.116606 4.262922 4.337332 9.825850 5.712968 36 H 3.500085 1.078020 2.213048 6.615648 2.942278 37 H 4.844539 2.747171 2.733314 4.583202 2.162671 38 H 6.878950 5.072478 4.652088 2.675918 3.408970 39 H 6.195898 5.887381 4.639776 2.677169 3.408509 40 H 3.795571 4.043147 2.695977 4.593103 2.151880 41 H 4.913759 7.170996 6.318610 9.833254 6.955526 42 H 7.673357 10.098805 9.676561 14.001095 10.671053 43 H 6.555064 8.828297 8.722373 13.711794 9.936638 44 H 3.387582 5.141680 5.041711 9.978315 6.185206 45 H 2.568911 3.944217 3.589005 8.235156 4.556671 46 H 2.787131 4.835446 4.225048 8.611657 5.120461 47 H 2.699713 4.506820 4.411479 9.448906 5.595772 48 H 3.448703 5.731048 5.427475 10.274243 6.552091 21 22 23 24 25 21 C 0.000000 22 C 1.386014 0.000000 23 C 2.414854 1.403525 0.000000 24 C 2.788462 2.425426 1.402132 0.000000 25 C 2.414173 2.789514 2.415501 1.387475 0.000000 26 C 8.094891 9.143000 9.108323 8.000040 6.783601 27 C 8.752641 9.666855 9.432922 8.212951 7.122395 28 C 10.132512 11.046680 10.787282 9.544120 8.477354 29 C 10.906803 11.920052 11.784517 10.593036 9.445180 30 C 10.396764 11.510372 11.537042 10.438409 9.201166 31 C 9.046061 10.183435 10.271760 9.225680 7.957246 32 H 8.031094 8.521150 8.329718 7.610674 7.064065 33 H 9.199871 10.181549 10.260041 9.356394 8.282238 34 H 5.162743 6.058449 5.911087 4.794952 3.605907 35 H 6.816407 8.089233 8.424517 7.565230 6.187413 36 H 2.936251 4.257738 5.283705 5.292670 4.295329 37 H 1.082948 2.130525 3.389444 3.871174 3.401561 38 H 2.145867 1.082739 2.157451 3.406395 3.872225 39 H 3.871280 3.406671 2.156195 1.082822 2.146827 40 H 3.395140 3.871170 3.394721 2.140417 1.081660 41 H 8.302176 9.102082 8.738663 7.469525 6.480347 42 H 11.980609 12.982453 12.817239 11.604658 10.478773 43 H 11.130516 12.296251 12.404415 11.349665 10.079410 44 H 7.147659 8.319860 8.652127 7.877904 6.630296 45 H 5.493963 6.606549 6.922453 6.205056 5.006439 46 H 6.479326 7.466370 7.346627 6.185298 4.955690 47 H 6.797071 7.951681 8.106622 7.136581 5.825535 48 H 7.859506 8.963509 8.967545 7.852274 6.569107 26 27 28 29 30 26 C 0.000000 27 C 1.398654 0.000000 28 C 2.409753 1.384551 0.000000 29 C 2.835511 2.432509 1.384609 0.000000 30 C 2.449881 2.788033 2.378352 1.392243 0.000000 31 C 1.395944 2.377003 2.714272 2.394792 1.384455 32 H 5.745416 5.779537 6.610357 7.351428 7.324950 33 H 3.146050 3.653710 4.068757 4.085105 3.624255 34 H 3.210699 3.611125 4.993366 5.889310 5.655463 35 H 2.789524 4.071605 5.031442 5.099724 4.145421 36 H 7.333188 8.346162 9.631360 10.070463 9.257155 37 H 8.393069 9.191840 10.560129 11.223028 10.589257 38 H 10.117270 10.686439 12.069296 12.914533 12.459341 39 H 8.224573 8.254348 9.530964 10.669777 10.655858 40 H 5.969594 6.193317 7.523857 8.538121 8.384717 41 H 2.149715 1.080338 2.143594 3.403496 3.868209 42 H 3.917485 3.407064 2.147997 1.082177 2.164715 43 H 3.414942 3.870056 3.374878 2.163196 1.082553 44 H 2.771591 4.023672 4.969385 5.042062 4.108570 45 H 3.477528 4.502090 5.730068 6.168502 5.468108 46 H 3.353880 3.693592 4.754833 5.447683 5.222905 47 H 4.023225 4.758544 5.658856 5.968135 5.399481 48 H 2.683970 3.230789 3.953527 4.244709 3.837008 31 32 33 34 35 31 C 0.000000 32 H 6.568637 0.000000 33 H 3.118541 4.165026 0.000000 34 H 4.459302 5.135359 4.981310 0.000000 35 H 2.872513 7.161686 4.797626 3.500264 0.000000 36 H 7.899103 8.741710 8.587596 5.270912 5.201574 37 H 9.214460 8.430595 9.364662 5.686806 6.829738 38 H 11.115869 9.247258 11.018470 7.077025 8.954808 39 H 9.519977 7.718360 9.638431 5.078097 8.102335 40 H 7.200348 6.732045 7.694431 2.828899 5.650828 41 H 3.365524 5.460451 4.202900 3.164120 4.548214 42 H 3.387711 8.136763 4.853290 6.939318 6.106373 43 H 2.135896 8.095462 4.139109 6.579027 4.616557 44 H 2.859386 5.151596 2.734137 3.669810 2.548066 45 H 4.139284 4.588486 3.816338 2.582439 3.012223 46 H 4.255811 7.615042 6.286285 2.715013 3.065590 47 H 4.424914 8.716958 6.840471 3.929747 2.500405 48 H 3.054833 8.031698 5.741574 3.783914 2.478349 36 37 38 39 40 36 H 0.000000 37 H 2.317613 0.000000 38 H 4.715175 2.452709 0.000000 39 H 6.304581 4.953958 4.301131 0.000000 40 H 4.769256 4.298628 4.953885 2.467710 0.000000 41 H 8.245151 8.850526 10.142508 7.411248 5.509062 42 H 11.131475 12.303549 13.982674 11.639677 9.550914 43 H 9.770336 11.241497 13.215090 11.618207 9.302977 44 H 6.021992 7.146280 9.121075 8.399287 6.193443 45 H 4.841423 5.582152 7.418001 6.778589 4.696066 46 H 5.845824 6.916348 8.489697 6.406537 4.079217 47 H 5.397525 6.987182 8.879477 7.550115 5.171408 48 H 6.725193 8.140033 9.950231 8.115146 5.736201 41 42 43 44 45 41 H 0.000000 42 H 4.286448 0.000000 43 H 4.950351 2.521968 0.000000 44 H 4.500370 6.042680 4.588491 0.000000 45 H 4.571754 7.226854 6.122457 1.766759 0.000000 46 H 3.556547 6.395547 6.047010 4.796604 4.451366 47 H 4.945193 6.877917 5.966519 4.899348 4.833992 48 H 3.611394 5.137588 4.519644 4.420414 4.750917 46 47 48 46 H 0.000000 47 H 1.771014 0.000000 48 H 1.771683 1.767537 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): 0.2262991 0.0706539 0.0648515 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 3101.1358192238 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.03D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.35D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-108710.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2213 1164. Error on total polarization charges = 0.01314 SCF Done: E(RB3LYP) = -1795.81613917 A.U. after 1 cycles NFock= 1 Conv=0.40D-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 0.10950853D+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= 2.3741, EpsInf= 2.2383) 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= 2.3741, EpsInf= 2.2383) 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= 4.42D+02 1.15D+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= 1.13D+02 1.61D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 1.94D+00 1.28D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.21D-02 6.61D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 3.80D-05 2.96D-04. 141 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 6.97D-08 2.45D-05. 77 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.03D-10 9.58D-07. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 1.57D-13 4.17D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 5.06D-14 1.42D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 1.23D-13 1.54D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 1.06D-12 6.63D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 8.29D-14 1.45D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 2.77D-13 2.82D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 9.17D-14 2.06D-08. 2 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 8.45D-14 1.39D-08. 1 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.97D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 965 with 147 vectors. Isotropic polarizability for W= 0.000000 377.27 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 -- -88.91153 -24.71382 -24.70221 -19.13617 -14.41106 Alpha occ. eigenvalues -- -14.34642 -14.34609 -14.32564 -14.31423 -10.28262 Alpha occ. eigenvalues -- -10.27725 -10.27676 -10.27046 -10.24625 -10.24292 Alpha occ. eigenvalues -- -10.23629 -10.23286 -10.22963 -10.22467 -10.22426 Alpha occ. eigenvalues -- -10.22201 -10.22153 -10.22006 -10.21120 -10.21011 Alpha occ. eigenvalues -- -10.20874 -10.20642 -10.20546 -10.20197 -10.20188 Alpha occ. eigenvalues -- -10.18064 -7.99774 -5.96037 -5.95669 -5.95408 Alpha occ. eigenvalues -- -1.25024 -1.24022 -1.09105 -1.05292 -1.00046 Alpha occ. eigenvalues -- -0.92764 -0.91717 -0.89741 -0.89506 -0.85771 Alpha occ. eigenvalues -- -0.84137 -0.83057 -0.81648 -0.79486 -0.78188 Alpha occ. eigenvalues -- -0.77555 -0.75700 -0.74828 -0.69130 -0.67777 Alpha occ. eigenvalues -- -0.66276 -0.65227 -0.64448 -0.63719 -0.62388 Alpha occ. eigenvalues -- -0.61034 -0.60839 -0.57886 -0.57715 -0.56353 Alpha occ. eigenvalues -- -0.55480 -0.55260 -0.53916 -0.53336 -0.51457 Alpha occ. eigenvalues -- -0.50637 -0.49893 -0.49713 -0.48883 -0.48258 Alpha occ. eigenvalues -- -0.47746 -0.47631 -0.46708 -0.46004 -0.45912 Alpha occ. eigenvalues -- -0.45287 -0.45143 -0.44607 -0.44503 -0.43966 Alpha occ. eigenvalues -- -0.43214 -0.42467 -0.41871 -0.41751 -0.40604 Alpha occ. eigenvalues -- -0.40149 -0.39617 -0.39333 -0.38740 -0.38221 Alpha occ. eigenvalues -- -0.37834 -0.37752 -0.36976 -0.36743 -0.35859 Alpha occ. eigenvalues -- -0.35004 -0.34287 -0.31846 -0.31608 -0.30514 Alpha occ. eigenvalues -- -0.30370 -0.30046 -0.29192 -0.28786 -0.28434 Alpha occ. eigenvalues -- -0.27474 -0.26494 -0.25027 Alpha virt. eigenvalues -- -0.08415 -0.05723 -0.04644 -0.03841 -0.02842 Alpha virt. eigenvalues -- -0.02162 -0.01803 -0.01131 -0.00391 0.00029 Alpha virt. eigenvalues -- 0.00295 0.00571 0.00844 0.01161 0.01563 Alpha virt. eigenvalues -- 0.01691 0.02128 0.02233 0.02402 0.02671 Alpha virt. eigenvalues -- 0.02836 0.03213 0.03909 0.04047 0.04279 Alpha virt. eigenvalues -- 0.04863 0.05027 0.05159 0.05459 0.05826 Alpha virt. eigenvalues -- 0.06137 0.06433 0.06908 0.07149 0.07326 Alpha virt. eigenvalues -- 0.07542 0.07856 0.07922 0.08216 0.08527 Alpha virt. eigenvalues -- 0.08685 0.08895 0.09476 0.09652 0.09751 Alpha virt. eigenvalues -- 0.09979 0.10179 0.10353 0.10443 0.10654 Alpha virt. eigenvalues -- 0.10941 0.11310 0.11503 0.11855 0.11985 Alpha virt. eigenvalues -- 0.12279 0.12332 0.12447 0.12558 0.12595 Alpha virt. eigenvalues -- 0.12917 0.13026 0.13124 0.13247 0.13476 Alpha virt. eigenvalues -- 0.13738 0.13917 0.13970 0.14281 0.14582 Alpha virt. eigenvalues -- 0.14693 0.14847 0.15124 0.15365 0.15549 Alpha virt. eigenvalues -- 0.15719 0.15878 0.16111 0.16208 0.16525 Alpha virt. eigenvalues -- 0.16805 0.17022 0.17139 0.17365 0.17697 Alpha virt. eigenvalues -- 0.18107 0.18325 0.18444 0.18516 0.18602 Alpha virt. eigenvalues -- 0.18911 0.19168 0.19575 0.19685 0.20045 Alpha virt. eigenvalues -- 0.20291 0.20414 0.20556 0.20735 0.20945 Alpha virt. eigenvalues -- 0.21559 0.21773 0.21944 0.22083 0.22411 Alpha virt. eigenvalues -- 0.22698 0.22965 0.23062 0.23313 0.23514 Alpha virt. eigenvalues -- 0.24195 0.24269 0.24424 0.24592 0.24652 Alpha virt. eigenvalues -- 0.24930 0.25043 0.25352 0.25544 0.25660 Alpha virt. eigenvalues -- 0.26126 0.26155 0.26276 0.26599 0.26863 Alpha virt. eigenvalues -- 0.26956 0.27022 0.27177 0.27528 0.27724 Alpha virt. eigenvalues -- 0.27775 0.27998 0.28258 0.28670 0.28841 Alpha virt. eigenvalues -- 0.29114 0.29406 0.29596 0.29903 0.30056 Alpha virt. eigenvalues -- 0.30390 0.30538 0.30733 0.30948 0.31200 Alpha virt. eigenvalues -- 0.31389 0.31645 0.32010 0.32145 0.32510 Alpha virt. eigenvalues -- 0.32704 0.33002 0.33410 0.33607 0.34265 Alpha virt. eigenvalues -- 0.34393 0.34640 0.34920 0.35113 0.35486 Alpha virt. eigenvalues -- 0.36052 0.36163 0.36386 0.36614 0.36863 Alpha virt. eigenvalues -- 0.37511 0.37605 0.38252 0.38397 0.38923 Alpha virt. eigenvalues -- 0.38985 0.39721 0.40187 0.40761 0.41108 Alpha virt. eigenvalues -- 0.41203 0.41550 0.42325 0.42554 0.42663 Alpha virt. eigenvalues -- 0.43210 0.44103 0.44351 0.44515 0.45029 Alpha virt. eigenvalues -- 0.45313 0.45781 0.45823 0.47034 0.47306 Alpha virt. eigenvalues -- 0.47987 0.48867 0.49020 0.49726 0.50550 Alpha virt. eigenvalues -- 0.50823 0.51957 0.52140 0.52768 0.53444 Alpha virt. eigenvalues -- 0.53807 0.54214 0.54511 0.54902 0.55347 Alpha virt. eigenvalues -- 0.56684 0.56762 0.57162 0.57608 0.57839 Alpha virt. eigenvalues -- 0.58350 0.58525 0.58895 0.59318 0.59790 Alpha virt. eigenvalues -- 0.59845 0.60634 0.60893 0.61342 0.61752 Alpha virt. eigenvalues -- 0.62200 0.62884 0.62995 0.63138 0.63709 Alpha virt. eigenvalues -- 0.64251 0.64432 0.64916 0.65440 0.65866 Alpha virt. eigenvalues -- 0.66017 0.66277 0.66561 0.67004 0.67838 Alpha virt. eigenvalues -- 0.68399 0.68655 0.69157 0.69683 0.70108 Alpha virt. eigenvalues -- 0.70366 0.70925 0.71480 0.72020 0.72266 Alpha virt. eigenvalues -- 0.72373 0.73069 0.73824 0.74258 0.74603 Alpha virt. eigenvalues -- 0.75124 0.75881 0.75985 0.76534 0.76799 Alpha virt. eigenvalues -- 0.76891 0.77674 0.77769 0.78287 0.78785 Alpha virt. eigenvalues -- 0.79477 0.80228 0.80441 0.80757 0.81469 Alpha virt. eigenvalues -- 0.81930 0.82769 0.83105 0.83515 0.84455 Alpha virt. eigenvalues -- 0.84666 0.85001 0.85826 0.86253 0.87211 Alpha virt. eigenvalues -- 0.87575 0.88138 0.88533 0.88647 0.88973 Alpha virt. eigenvalues -- 0.89277 0.89502 0.90146 0.90373 0.91038 Alpha virt. eigenvalues -- 0.91519 0.91799 0.92698 0.93828 0.93985 Alpha virt. eigenvalues -- 0.94070 0.94972 0.95049 0.95426 0.95804 Alpha virt. eigenvalues -- 0.96041 0.96896 0.97353 0.97622 0.98265 Alpha virt. eigenvalues -- 0.99352 0.99383 0.99504 0.99802 1.00235 Alpha virt. eigenvalues -- 1.01123 1.01957 1.02387 1.02863 1.03497 Alpha virt. eigenvalues -- 1.03947 1.04171 1.04978 1.05224 1.05560 Alpha virt. eigenvalues -- 1.05921 1.06578 1.06808 1.07304 1.07929 Alpha virt. eigenvalues -- 1.08585 1.09236 1.10872 1.11245 1.12568 Alpha virt. eigenvalues -- 1.12675 1.13317 1.13883 1.14736 1.15519 Alpha virt. eigenvalues -- 1.17043 1.17908 1.18542 1.19376 1.21871 Alpha virt. eigenvalues -- 1.22829 1.24305 1.24841 1.26359 1.27116 Alpha virt. eigenvalues -- 1.27695 1.27980 1.28674 1.29119 1.29777 Alpha virt. eigenvalues -- 1.30842 1.31389 1.32426 1.33451 1.34018 Alpha virt. eigenvalues -- 1.34197 1.36001 1.36110 1.38542 1.39947 Alpha virt. eigenvalues -- 1.40900 1.42172 1.42785 1.43673 1.44034 Alpha virt. eigenvalues -- 1.45088 1.45235 1.46150 1.46772 1.47882 Alpha virt. eigenvalues -- 1.48421 1.49190 1.50199 1.50497 1.50830 Alpha virt. eigenvalues -- 1.51055 1.51431 1.51718 1.53070 1.53464 Alpha virt. eigenvalues -- 1.54108 1.54540 1.55117 1.55354 1.56685 Alpha virt. eigenvalues -- 1.56926 1.57227 1.57487 1.59078 1.59750 Alpha virt. eigenvalues -- 1.60213 1.60991 1.61147 1.61962 1.62260 Alpha virt. eigenvalues -- 1.62583 1.63267 1.64398 1.65256 1.66226 Alpha virt. eigenvalues -- 1.66911 1.67286 1.68111 1.68511 1.68891 Alpha virt. eigenvalues -- 1.69173 1.69620 1.70303 1.71144 1.71683 Alpha virt. eigenvalues -- 1.72476 1.72999 1.73492 1.74015 1.74416 Alpha virt. eigenvalues -- 1.75385 1.75443 1.76021 1.76690 1.76990 Alpha virt. eigenvalues -- 1.78194 1.78790 1.79556 1.80835 1.81205 Alpha virt. eigenvalues -- 1.81931 1.83128 1.84590 1.86339 1.87080 Alpha virt. eigenvalues -- 1.88049 1.88265 1.90100 1.90454 1.90794 Alpha virt. eigenvalues -- 1.91133 1.91653 1.92299 1.92669 1.94149 Alpha virt. eigenvalues -- 1.94402 1.95371 1.95649 1.96246 1.96313 Alpha virt. eigenvalues -- 1.97245 1.97820 1.98141 1.99252 2.00093 Alpha virt. eigenvalues -- 2.01106 2.02063 2.04265 2.04688 2.05258 Alpha virt. eigenvalues -- 2.05393 2.07283 2.07472 2.07831 2.08708 Alpha virt. eigenvalues -- 2.09162 2.09327 2.09570 2.10495 2.11507 Alpha virt. eigenvalues -- 2.12243 2.12998 2.13765 2.14098 2.15043 Alpha virt. eigenvalues -- 2.17292 2.17644 2.19967 2.20409 2.21598 Alpha virt. eigenvalues -- 2.22082 2.24764 2.25574 2.26491 2.27080 Alpha virt. eigenvalues -- 2.28402 2.29940 2.30622 2.31257 2.33251 Alpha virt. eigenvalues -- 2.33828 2.34655 2.35248 2.36306 2.37558 Alpha virt. eigenvalues -- 2.39860 2.40685 2.41274 2.42647 2.43848 Alpha virt. eigenvalues -- 2.44790 2.45185 2.45343 2.46155 2.47272 Alpha virt. eigenvalues -- 2.50107 2.52553 2.53558 2.55631 2.56688 Alpha virt. eigenvalues -- 2.58933 2.60176 2.60848 2.61231 2.61584 Alpha virt. eigenvalues -- 2.62010 2.63075 2.63240 2.63494 2.64391 Alpha virt. eigenvalues -- 2.64992 2.66169 2.67188 2.67327 2.68603 Alpha virt. eigenvalues -- 2.69542 2.70039 2.70557 2.70936 2.72008 Alpha virt. eigenvalues -- 2.73236 2.73593 2.74637 2.75400 2.75617 Alpha virt. eigenvalues -- 2.76343 2.76446 2.77200 2.77955 2.78049 Alpha virt. eigenvalues -- 2.79880 2.80130 2.80407 2.81592 2.81791 Alpha virt. eigenvalues -- 2.82464 2.83015 2.83828 2.84949 2.85119 Alpha virt. eigenvalues -- 2.86438 2.88107 2.88670 2.90165 2.90348 Alpha virt. eigenvalues -- 2.90746 2.91963 2.92733 2.93000 2.93914 Alpha virt. eigenvalues -- 2.94836 2.96118 2.96925 2.97407 2.98791 Alpha virt. eigenvalues -- 2.99823 3.00547 3.01307 3.01927 3.05144 Alpha virt. eigenvalues -- 3.06266 3.06488 3.07584 3.07884 3.09033 Alpha virt. eigenvalues -- 3.10284 3.12900 3.13535 3.13871 3.16740 Alpha virt. eigenvalues -- 3.17788 3.18725 3.19522 3.19758 3.20531 Alpha virt. eigenvalues -- 3.22735 3.23890 3.25448 3.26613 3.29757 Alpha virt. eigenvalues -- 3.34287 3.35892 3.37176 3.40448 3.41947 Alpha virt. eigenvalues -- 3.43053 3.46808 3.49262 3.51642 3.53623 Alpha virt. eigenvalues -- 3.54150 3.54865 3.56891 3.58411 3.60860 Alpha virt. eigenvalues -- 3.65741 3.68086 3.68464 3.69839 3.74195 Alpha virt. eigenvalues -- 3.77907 3.78660 3.79833 3.80447 3.82026 Alpha virt. eigenvalues -- 3.82411 3.84316 3.85529 3.88014 3.90640 Alpha virt. eigenvalues -- 3.91441 3.94667 3.95114 3.97099 3.97608 Alpha virt. eigenvalues -- 3.97762 3.98468 4.00511 4.01310 4.03162 Alpha virt. eigenvalues -- 4.05003 4.05909 4.07202 4.08683 4.12462 Alpha virt. eigenvalues -- 4.12785 4.14668 4.16776 4.19102 4.19785 Alpha virt. eigenvalues -- 4.22999 4.24893 4.35745 4.46156 4.48327 Alpha virt. eigenvalues -- 4.59425 4.61388 4.65231 4.81039 4.82010 Alpha virt. eigenvalues -- 4.84078 4.85917 4.88043 5.06610 5.09839 Alpha virt. eigenvalues -- 5.21409 5.43989 5.52474 5.72975 6.34110 Alpha virt. eigenvalues -- 6.38325 6.44789 6.51545 6.70737 6.80264 Alpha virt. eigenvalues -- 8.03511 17.29777 17.48148 17.53101 23.55545 Alpha virt. eigenvalues -- 23.58565 23.74908 23.76154 23.84662 23.85174 Alpha virt. eigenvalues -- 23.87902 23.90112 23.91997 23.93348 23.93879 Alpha virt. eigenvalues -- 23.94942 23.99097 24.00521 24.00684 24.04550 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0.145061 -0.041523 -0.016771 0.326668 -0.108278 0.160508 14 C -0.130692 -0.038785 0.002330 0.255957 0.016753 -0.058504 15 C -0.197627 0.003888 -0.002854 -0.024284 -0.009484 -0.011646 16 C -2.248529 -0.030301 0.000404 -0.091448 -0.068253 -0.022536 17 C -4.112689 -0.000725 -0.000003 -0.010886 0.037858 -0.020620 18 C 3.829638 0.000312 0.000031 0.022153 0.029252 0.064015 19 C -0.022911 -0.000000 -0.000000 -0.000165 0.000110 -0.000208 20 C 0.262243 -0.000076 -0.000003 0.006788 0.008090 -0.001760 21 C -0.316414 -0.000028 0.000000 -0.005872 0.003811 0.001517 22 C -0.136406 -0.000002 -0.000000 -0.000089 0.000875 -0.000051 23 C -0.028047 -0.000001 -0.000000 -0.004220 -0.001162 -0.000530 24 C -0.047159 0.000004 0.000001 0.007481 0.001322 -0.002788 25 C 0.536336 0.000062 -0.000003 -0.010092 -0.023472 0.006277 26 C -0.029647 -0.194630 -0.083281 -0.708487 -0.031135 0.235499 27 C 0.039714 0.072243 -0.215316 0.196629 0.354457 0.091169 28 C -0.005481 -0.008603 0.622048 0.161909 0.085201 -0.026648 29 C 0.006245 0.058342 -0.255369 0.022623 0.051616 0.042611 30 C -0.028934 -0.067591 0.041675 -0.006772 -0.041664 -0.093566 31 C 0.082003 0.537840 -0.004275 -0.124964 0.013053 0.120092 32 H 0.000220 -0.000037 -0.000012 0.000090 0.008289 -0.073199 33 H 0.003468 -0.005628 -0.000726 0.000530 -0.104098 -0.011133 34 H 0.038473 -0.001333 0.000935 0.110210 -0.025118 0.049669 35 H -0.036455 -0.010176 0.000160 0.033185 0.000316 -0.005779 36 H -0.181333 0.000004 0.000000 -0.000356 -0.000331 0.000086 37 H 0.041007 -0.000002 0.000000 -0.000136 -0.000111 0.000102 38 H -0.001599 0.000000 0.000000 0.000037 0.000022 0.000009 39 H -0.000150 -0.000000 -0.000000 0.000182 0.000158 0.000129 40 H 0.001806 0.000051 0.000006 0.002797 -0.000888 -0.003121 41 H -0.001345 0.000757 -0.027374 0.009542 0.003638 -0.011357 42 H -0.000019 0.001306 -0.024049 -0.000093 0.000238 0.000342 43 H 0.000162 -0.016113 0.001660 -0.000307 -0.001871 -0.000723 44 H -0.022688 -0.017456 0.000003 0.008198 -0.079204 0.001176 45 H -0.108013 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0.001822 0.015360 0.014427 0.005067 0.001480 0.002903 46 H -0.000473 0.010237 0.005899 0.001347 0.001467 -0.009516 47 H 0.000129 -0.003467 -0.003802 0.000368 -0.000479 0.002272 48 H -0.000027 0.000856 0.001273 -0.000071 -0.000287 -0.000669 25 26 27 28 29 30 1 S 0.536336 -0.029647 0.039714 -0.005481 0.006245 -0.028934 2 F 0.000062 -0.194630 0.072243 -0.008603 0.058342 -0.067591 3 F -0.000003 -0.083281 -0.215316 0.622048 -0.255369 0.041675 4 O -0.010092 -0.708487 0.196629 0.161909 0.022623 -0.006772 5 N -0.023472 -0.031135 0.354457 0.085201 0.051616 -0.041664 6 N 0.006277 0.235499 0.091169 -0.026648 0.042611 -0.093566 7 N -0.000562 -0.027009 -0.004610 0.023396 -0.018110 0.010506 8 N 0.207467 -0.242829 -0.061431 0.015568 -0.006675 -0.001481 9 N 0.030144 -0.000001 0.000000 0.000000 0.000000 -0.000000 10 C 0.001035 0.033425 0.037751 0.025826 -0.003362 0.008306 11 C 0.007038 -0.085525 0.026865 -0.133278 0.033255 0.105655 12 C -0.049173 -3.355953 -3.356391 0.141403 -0.440998 -0.381964 13 C 0.177743 1.870251 -0.822915 2.360423 -1.494934 0.740240 14 C -0.212590 -2.858808 -0.580697 0.283839 -0.162946 -0.248907 15 C -0.004833 0.587159 -0.016940 0.108755 -0.056298 -0.043673 16 C -0.088916 -0.317518 -1.055347 -0.257327 0.198096 -0.561071 17 C -2.388473 0.030136 -0.066382 0.002306 -0.003146 0.011335 18 C 0.508114 -0.151104 0.112589 -0.008609 0.013618 -0.012544 19 C -1.340057 -0.000030 -0.000088 0.000002 -0.000007 0.000013 20 C 1.066539 -0.087701 0.003798 0.003519 -0.000694 0.001325 21 C -0.898060 -0.010008 0.001432 0.000295 0.000123 0.000062 22 C -0.831178 -0.006797 0.001186 0.000184 -0.000016 0.000031 23 C 0.400030 0.005951 -0.001735 -0.000324 0.000001 -0.000037 24 C -0.907152 -0.008581 0.006697 0.000917 -0.000385 0.000988 25 C 9.354320 0.050982 0.008360 -0.002486 -0.000715 -0.000663 26 C 0.050982 17.576439 -0.886434 -3.117759 -0.035777 -2.664775 27 C 0.008360 -0.886434 14.555950 -1.601196 -2.833717 2.741693 28 C -0.002486 -3.117759 -1.601196 13.449177 -2.081505 2.835694 29 C -0.000715 -0.035777 -2.833717 -2.081505 12.256663 -4.351959 30 C -0.000663 -2.664775 2.741693 2.835694 -4.351959 19.400491 31 C 0.005884 -0.352802 -1.135782 -5.880802 4.661270 -12.006086 32 H 0.000206 0.001321 0.000688 0.001122 -0.000663 0.000166 33 H 0.000721 -0.049242 -0.027810 -0.009522 0.010838 0.014873 34 H 0.066161 0.374002 -0.127893 -0.130972 0.059837 -0.057968 35 H -0.024587 -0.391250 0.032156 0.015535 0.018933 0.131829 36 H -0.051718 0.002226 -0.000639 -0.000089 0.000012 0.000071 37 H 0.015812 0.000421 0.000100 -0.000016 0.000002 0.000004 38 H 0.021565 -0.000063 0.000008 0.000002 -0.000000 0.000001 39 H -0.002271 -0.000892 0.000109 -0.000001 -0.000013 0.000018 40 H 0.369173 -0.008032 0.004787 0.005445 -0.000441 0.000347 41 H 0.001045 -0.018672 0.575696 -0.204220 -0.231940 0.149489 42 H -0.000032 0.099321 -0.118055 -0.224674 0.604560 -0.160790 43 H 0.000082 0.004761 0.089234 0.100006 -0.214713 0.794575 44 H 0.001924 0.043521 0.000803 -0.015245 0.035367 -0.067032 45 H -0.038709 -0.149294 -0.014747 0.026417 -0.018791 0.024055 46 H 0.006613 -0.064070 0.024168 0.001265 0.004440 -0.011297 47 H -0.003365 0.046250 0.000934 0.008124 -0.001590 -0.004437 48 H -0.004051 0.035855 0.013042 -0.030999 0.003432 0.053293 31 32 33 34 35 36 1 S 0.082003 0.000220 0.003468 0.038473 -0.036455 -0.181333 2 F 0.537840 -0.000037 -0.005628 -0.001333 -0.010176 0.000004 3 F -0.004275 -0.000012 -0.000726 0.000935 0.000160 0.000000 4 O -0.124964 0.000090 0.000530 0.110210 0.033185 -0.000356 5 N 0.013053 0.008289 -0.104098 -0.025118 0.000316 -0.000331 6 N 0.120092 -0.073199 -0.011133 0.049669 -0.005779 0.000086 7 N -0.043238 -0.074503 -0.072960 -0.002448 0.000624 0.000021 8 N -0.108450 -0.000419 0.000976 0.004440 0.023488 0.019328 9 N 0.000000 0.000000 0.000000 0.000016 0.000001 -0.000044 10 C -0.094084 0.443518 0.038306 -0.016380 -0.002094 0.000005 11 C 0.099933 0.018429 0.463906 0.031966 0.001448 -0.000583 12 C -0.586669 -0.008060 0.040750 -0.078617 0.109203 -0.008984 13 C -7.750079 0.010946 -0.033779 -0.262037 -0.303004 -0.004635 14 C -0.961322 0.000465 0.033549 -0.253542 0.423116 -0.016885 15 C -0.491020 0.000466 -0.013160 -0.170576 -0.279457 0.008201 16 C 1.589606 -0.001239 0.011686 -0.002729 -0.053909 0.081061 17 C -0.030193 -0.000361 -0.003860 -0.102839 -0.092649 0.617878 18 C 0.207569 0.000494 0.007236 0.082761 0.314354 -0.223291 19 C -0.000096 0.000027 -0.000010 -0.002816 -0.000403 0.006895 20 C -0.026953 -0.000162 0.000177 0.001047 0.020389 -0.067770 21 C 0.000781 -0.000173 -0.000056 0.006677 0.012627 0.027078 22 C -0.001831 0.000019 -0.000036 -0.004777 -0.000173 0.006855 23 C 0.000254 -0.000032 -0.000018 0.028583 -0.001759 0.009368 24 C -0.003780 0.000085 0.000046 -0.020744 -0.010932 0.015923 25 C 0.005884 0.000206 0.000721 0.066161 -0.024587 -0.051718 26 C -0.352802 0.001321 -0.049242 0.374002 -0.391250 0.002226 27 C -1.135782 0.000688 -0.027810 -0.127893 0.032156 -0.000639 28 C -5.880802 0.001122 -0.009522 -0.130972 0.015535 -0.000089 29 C 4.661270 -0.000663 0.010838 0.059837 0.018933 0.000012 30 C -12.006086 0.000166 0.014873 -0.057968 0.131829 0.000071 31 C 29.109242 -0.004530 -0.014476 0.287959 0.064123 0.000592 32 H -0.004530 0.486254 0.000457 -0.002494 -0.000379 -0.000000 33 H -0.014476 0.000457 0.515218 0.003806 0.007346 -0.000070 34 H 0.287959 -0.002494 0.003806 0.829021 0.051511 -0.001370 35 H 0.064123 -0.000379 0.007346 0.051511 0.750541 -0.000585 36 H 0.000592 -0.000000 -0.000070 -0.001370 -0.000585 0.457171 37 H 0.000191 -0.000006 0.000011 0.000963 -0.000054 -0.013142 38 H -0.000014 0.000002 0.000000 -0.000258 0.000021 0.002210 39 H -0.000063 -0.000030 0.000004 0.002105 0.000157 -0.000441 40 H -0.009187 0.000291 -0.000086 -0.073934 -0.006712 0.001734 41 H 0.029215 0.000482 -0.003847 -0.050284 -0.009795 0.000047 42 H 0.108008 -0.000012 -0.000347 0.000725 -0.000771 0.000000 43 H -0.481232 0.000006 0.000397 -0.001024 -0.001558 -0.000000 44 H 0.279322 -0.000126 -0.021243 0.004926 -0.034954 0.000726 45 H -0.143336 -0.000772 0.003738 -0.005356 0.032016 0.001852 46 H -0.021537 -0.000082 0.000381 0.028049 0.019500 0.000132 47 H -0.026124 0.000022 -0.000414 -0.013711 -0.045404 0.000035 48 H 0.056480 0.000021 -0.001483 -0.008825 -0.006352 0.000442 37 38 39 40 41 42 1 S 0.041007 -0.001599 -0.000150 0.001806 -0.001345 -0.000019 2 F -0.000002 0.000000 -0.000000 0.000051 0.000757 0.001306 3 F 0.000000 0.000000 -0.000000 0.000006 -0.027374 -0.024049 4 O -0.000136 0.000037 0.000182 0.002797 0.009542 -0.000093 5 N -0.000111 0.000022 0.000158 -0.000888 0.003638 0.000238 6 N 0.000102 0.000009 0.000129 -0.003121 -0.011357 0.000342 7 N -0.000012 -0.000000 0.000001 -0.000041 0.001702 -0.000184 8 N -0.000664 -0.000627 -0.001426 0.014725 -0.005314 -0.000002 9 N 0.000139 -0.000384 0.000647 -0.000649 -0.000000 0.000000 10 C -0.000011 0.000002 -0.000036 0.001423 -0.004234 0.000011 11 C 0.000201 -0.000001 0.000055 -0.001391 -0.006369 0.000616 12 C 0.000479 -0.000183 0.001024 -0.016304 -0.001039 -0.001920 13 C 0.003072 -0.000034 -0.002598 0.075894 0.049332 0.011651 14 C 0.000526 0.000189 0.003057 -0.022686 -0.018393 -0.003198 15 C -0.001630 0.000105 -0.000749 0.029328 0.023582 0.001738 16 C -0.031628 0.001088 -0.001048 0.008715 0.008304 0.002200 17 C -0.087506 0.022834 -0.001549 0.092659 0.004242 0.000035 18 C 0.027875 -0.015788 -0.002774 -0.032160 -0.007418 0.000014 19 C 0.016063 -0.090922 -0.100816 0.046076 0.000071 -0.000000 20 C -0.028929 0.037274 0.068660 -0.128445 -0.003569 0.000011 21 C 0.402055 -0.027979 0.031117 -0.029503 -0.000426 0.000002 22 C 0.038073 0.300141 0.072782 -0.044903 -0.000271 0.000000 23 C -0.014859 -0.001902 -0.010317 -0.103114 -0.000117 -0.000000 24 C -0.037829 0.057274 0.235012 0.149939 0.001505 -0.000007 25 C 0.015812 0.021565 -0.002271 0.369173 0.001045 -0.000032 26 C 0.000421 -0.000063 -0.000892 -0.008032 -0.018672 0.099321 27 C 0.000100 0.000008 0.000109 0.004787 0.575696 -0.118055 28 C -0.000016 0.000002 -0.000001 0.005445 -0.204220 -0.224674 29 C 0.000002 -0.000000 -0.000013 -0.000441 -0.231940 0.604560 30 C 0.000004 0.000001 0.000018 0.000347 0.149489 -0.160790 31 C 0.000191 -0.000014 -0.000063 -0.009187 0.029215 0.108008 32 H -0.000006 0.000002 -0.000030 0.000291 0.000482 -0.000012 33 H 0.000011 0.000000 0.000004 -0.000086 -0.003847 -0.000347 34 H 0.000963 -0.000258 0.002105 -0.073934 -0.050284 0.000725 35 H -0.000054 0.000021 0.000157 -0.006712 -0.009795 -0.000771 36 H -0.013142 0.002210 -0.000441 0.001734 0.000047 0.000000 37 H 0.576958 -0.031046 0.004185 -0.008423 0.000008 -0.000000 38 H -0.031046 0.509372 -0.004724 0.004995 -0.000002 0.000000 39 H 0.004185 -0.004724 0.509967 -0.034331 -0.000095 0.000000 40 H -0.008423 0.004995 -0.034331 0.600112 0.003310 -0.000006 41 H 0.000008 -0.000002 -0.000095 0.003310 0.513569 -0.006639 42 H -0.000000 0.000000 0.000000 -0.000006 -0.006639 0.497466 43 H -0.000000 0.000000 -0.000000 0.000013 0.003971 -0.021167 44 H -0.000009 -0.000018 -0.000020 -0.000131 0.002805 0.000096 45 H -0.001923 0.000143 0.000068 -0.003481 -0.002345 -0.000220 46 H 0.000173 -0.000043 0.000479 -0.009283 -0.008031 -0.000043 47 H -0.000259 0.000027 -0.000134 0.004344 0.002010 0.000179 48 H -0.000048 0.000003 -0.000010 0.000668 0.003673 -0.000621 43 44 45 46 47 48 1 S 0.000162 -0.022688 -0.108013 0.012559 -0.026181 -0.017957 2 F -0.016113 -0.017456 -0.002002 -0.002006 0.002225 -0.002869 3 F 0.001660 0.000003 -0.000115 -0.000024 -0.000120 -0.000454 4 O -0.000307 0.008198 -0.000700 0.006446 0.000631 0.000637 5 N -0.001871 -0.079204 0.040120 -0.003903 0.000706 0.002265 6 N -0.000723 0.001176 -0.010927 0.001764 -0.000358 -0.001044 7 N -0.000031 0.002590 0.008634 -0.000015 0.000054 0.000242 8 N -0.000095 -0.003886 0.015577 0.019891 -0.009839 0.015448 9 N -0.000000 -0.000000 -0.000004 0.000003 -0.000000 0.000000 10 C -0.000132 -0.023304 -0.010665 -0.000651 0.000248 0.000114 11 C 0.002726 -0.027982 0.030644 0.001526 -0.001283 -0.005425 12 C -0.004394 0.410205 0.495024 0.012794 -0.016033 -0.032621 13 C 0.018423 -0.048523 -0.222208 -0.111657 0.025859 -0.079920 14 C -0.005674 -0.194032 0.185738 0.065734 -0.076702 -0.128689 15 C 0.003505 0.030830 -0.042556 0.388059 0.498397 0.467631 16 C -0.012199 0.090754 -0.007455 -0.038303 0.040473 -0.014465 17 C 0.000063 0.037983 0.115902 -0.025673 0.042830 0.009597 18 C -0.000874 -0.108871 -0.076921 0.050750 -0.112751 0.021661 19 C 0.000000 0.000079 0.001822 -0.000473 0.000129 -0.000027 20 C -0.000036 -0.007586 0.015360 0.010237 -0.003467 0.000856 21 C -0.000022 -0.004410 0.014427 0.005899 -0.003802 0.001273 22 C -0.000001 -0.001153 0.005067 0.001347 0.000368 -0.000071 23 C 0.000001 0.000456 0.001480 0.001467 -0.000479 -0.000287 24 C 0.000023 0.000525 0.002903 -0.009516 0.002272 -0.000669 25 C 0.000082 0.001924 -0.038709 0.006613 -0.003365 -0.004051 26 C 0.004761 0.043521 -0.149294 -0.064070 0.046250 0.035855 27 C 0.089234 0.000803 -0.014747 0.024168 0.000934 0.013042 28 C 0.100006 -0.015245 0.026417 0.001265 0.008124 -0.030999 29 C -0.214713 0.035367 -0.018791 0.004440 -0.001590 0.003432 30 C 0.794575 -0.067032 0.024055 -0.011297 -0.004437 0.053293 31 C -0.481232 0.279322 -0.143336 -0.021537 -0.026124 0.056480 32 H 0.000006 -0.000126 -0.000772 -0.000082 0.000022 0.000021 33 H 0.000397 -0.021243 0.003738 0.000381 -0.000414 -0.001483 34 H -0.001024 0.004926 -0.005356 0.028049 -0.013711 -0.008825 35 H -0.001558 -0.034954 0.032016 0.019500 -0.045404 -0.006352 36 H -0.000000 0.000726 0.001852 0.000132 0.000035 0.000442 37 H -0.000000 -0.000009 -0.001923 0.000173 -0.000259 -0.000048 38 H 0.000000 -0.000018 0.000143 -0.000043 0.000027 0.000003 39 H -0.000000 -0.000020 0.000068 0.000479 -0.000134 -0.000010 40 H 0.000013 -0.000131 -0.003481 -0.009283 0.004344 0.000668 41 H 0.003971 0.002805 -0.002345 -0.008031 0.002010 0.003673 42 H -0.021167 0.000096 -0.000220 -0.000043 0.000179 -0.000621 43 H 0.507022 -0.001653 0.000592 -0.000134 0.000284 -0.000438 44 H -0.001653 0.583507 -0.076365 -0.002574 0.004031 0.000913 45 H 0.000592 -0.076365 0.611769 0.002668 -0.004554 -0.000001 46 H -0.000134 -0.002574 0.002668 0.498237 -0.035534 -0.028246 47 H 0.000284 0.004031 -0.004554 -0.035534 0.565341 -0.024813 48 H -0.000438 0.000913 -0.000001 -0.028246 -0.024813 0.546105 Mulliken charges: 1 1 S -0.338069 2 F -0.120008 3 F -0.170936 4 O -0.017437 5 N 0.194444 6 N -0.006457 7 N -0.161844 8 N 0.441301 9 N -0.206312 10 C -0.041744 11 C -0.156709 12 C -1.245134 13 C 0.399674 14 C -0.062274 15 C -0.796099 16 C 0.307621 17 C -0.050719 18 C -0.570134 19 C -1.812814 20 C 0.881930 21 C -0.381975 22 C -0.655243 23 C 2.212462 24 C -0.743257 25 C 0.039523 26 C 0.940584 27 C -0.064133 28 C -0.538622 29 C 0.132882 30 C -0.253522 31 C -0.950491 32 H 0.193201 33 H 0.215585 34 H 0.354201 35 H 0.256614 36 H 0.312312 37 H 0.129826 38 H 0.218264 39 H 0.234572 40 H 0.118616 41 H 0.235102 42 H 0.234331 43 H 0.236886 44 H 0.217726 45 H 0.305447 46 H 0.208513 47 H 0.165582 48 H 0.156734 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.338069 2 F -0.120008 3 F -0.170936 4 O 0.336764 5 N 0.194444 6 N -0.006457 7 N -0.161844 8 N 0.441301 9 N -0.206312 10 C 0.151457 11 C 0.058876 12 C -0.721962 13 C 0.399674 14 C 0.194340 15 C -0.265270 16 C 0.307621 17 C 0.261593 18 C -0.570134 19 C -1.812814 20 C 0.881930 21 C -0.252149 22 C -0.436979 23 C 2.212462 24 C -0.508686 25 C 0.158139 26 C 0.940584 27 C 0.170970 28 C -0.538622 29 C 0.367213 30 C -0.016636 31 C -0.950491 APT charges: 1 1 S -0.143906 2 F -0.619972 3 F -0.663755 4 O -0.817761 5 N -0.330739 6 N -0.292585 7 N -0.583182 8 N -0.671049 9 N -0.558889 10 C 0.272375 11 C 0.363954 12 C 0.287198 13 C 0.583972 14 C 0.010056 15 C -0.007276 16 C 0.429206 17 C -0.065613 18 C 0.158142 19 C 0.440864 20 C 0.298725 21 C -0.187408 22 C 0.049312 23 C -0.101524 24 C 0.071659 25 C -0.195209 26 C -0.033590 27 C -0.144527 28 C 0.680751 29 C -0.097025 30 C -0.053693 31 C 0.514382 32 H 0.076577 33 H 0.099611 34 H 0.481259 35 H 0.019003 36 H 0.113096 37 H 0.059396 38 H 0.064643 39 H 0.066419 40 H 0.086466 41 H 0.139902 42 H 0.088242 43 H 0.082643 44 H 0.020152 45 H 0.008343 46 H 0.021456 47 H -0.007586 48 H -0.012514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.143906 2 F -0.619972 3 F -0.663755 4 O -0.336502 5 N -0.330739 6 N -0.292585 7 N -0.583182 8 N -0.671049 9 N -0.558889 10 C 0.348952 11 C 0.463564 12 C 0.315693 13 C 0.583972 14 C 0.029059 15 C -0.005920 16 C 0.429206 17 C 0.047484 18 C 0.158142 19 C 0.440864 20 C 0.298725 21 C -0.128012 22 C 0.113955 23 C -0.101524 24 C 0.138078 25 C -0.108743 26 C -0.033590 27 C -0.004625 28 C 0.680751 29 C -0.008783 30 C 0.028950 31 C 0.514382 Electronic spatial extent (au): = 100249.6759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3697 Y= 0.5865 Z= -2.9055 Tot= 10.7850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.3277 YY= -203.3591 ZZ= -233.3504 XY= -83.8040 XZ= -77.5780 YZ= -4.3756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6847 YY= 10.6533 ZZ= -19.3380 XY= -83.8040 XZ= -77.5780 YZ= -4.3756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -295.7756 YYY= -5281.4666 ZZZ= -3917.0449 XYY= -883.1165 XXY= -1713.0227 XXZ= -1221.0563 XZZ= -896.0427 YZZ= -1552.6077 YYZ= -1214.9100 XYZ= -466.3657 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4138.3816 YYYY= -97226.5192 ZZZZ= -59322.9086 XXXY= -2138.4479 XXXZ= -2734.2499 YYYX= -10548.8449 YYYZ= -27677.5178 ZZZX= -11394.5263 ZZZY= -23836.1252 XXYY= -16507.2090 XXZZ= -10925.2182 YYZZ= -21952.7517 XXYZ= -8471.9365 YYXZ= -4209.9922 ZZXY= -4665.6270 N-N= 3.101135819224D+03 E-N=-1.041017670866D+04 KE= 1.789703778135D+03 Exact polarizability: 394.295 -54.246 297.506 43.789 -85.460 440.002 Approx polarizability: 561.525 -96.690 378.602 36.501 -88.879 541.578 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4778 -1.4979 0.0011 0.0012 0.0018 3.6356 Low frequencies --- 14.2510 21.2886 24.4977 Diagonal vibrational polarizability: 77.9044031 79.9604475 81.0044135 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 -- 14.2437 21.1563 24.4795 Red. masses -- 9.0058 3.7704 7.2296 Frc consts -- 0.0011 0.0010 0.0026 IR Inten -- 0.2297 0.0770 0.2468 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.12 -0.07 0.01 0.00 -0.01 -0.03 0.06 0.04 2 9 0.01 0.08 0.06 -0.01 -0.02 -0.01 -0.01 -0.02 -0.11 3 9 -0.06 0.05 -0.04 0.02 0.04 0.01 0.07 -0.13 0.07 4 8 -0.04 -0.07 -0.06 0.00 -0.00 -0.01 -0.05 0.06 0.06 5 7 0.07 -0.12 0.06 -0.02 -0.01 0.02 -0.05 0.02 0.05 6 7 0.05 -0.20 0.06 -0.04 -0.01 0.04 -0.19 0.06 0.21 7 7 0.16 -0.19 0.12 -0.01 -0.01 0.04 0.09 -0.10 0.14 8 7 -0.03 -0.01 -0.04 -0.00 -0.02 -0.02 -0.04 0.04 -0.01 9 7 0.09 0.29 0.05 -0.00 0.01 -0.00 0.12 0.02 -0.17 10 6 0.11 -0.24 0.10 -0.03 -0.01 0.05 -0.10 -0.02 0.25 11 6 0.13 -0.12 0.09 -0.00 -0.01 0.02 0.11 -0.08 0.01 12 6 0.03 -0.06 0.02 -0.02 -0.01 -0.00 -0.09 0.07 -0.04 13 6 -0.02 -0.03 -0.02 -0.00 -0.01 -0.01 -0.05 0.04 0.01 14 6 -0.04 -0.00 -0.04 0.00 -0.02 -0.02 -0.05 0.04 0.01 15 6 -0.07 0.02 -0.07 0.02 -0.02 -0.02 -0.06 0.04 0.01 16 6 -0.04 -0.04 -0.05 -0.00 -0.02 -0.02 -0.05 0.05 0.01 17 6 -0.06 -0.10 -0.07 0.01 0.01 -0.00 -0.01 0.05 0.02 18 6 -0.04 -0.04 -0.05 0.01 0.00 -0.01 -0.02 0.04 -0.00 19 6 0.06 0.22 0.03 0.00 0.01 -0.01 0.09 0.02 -0.14 20 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 0.03 -0.03 21 6 -0.03 0.03 -0.03 0.12 0.22 0.02 0.03 -0.02 -0.03 22 6 -0.00 0.10 -0.01 0.12 0.22 0.02 0.05 -0.03 -0.06 23 6 0.03 0.15 0.01 0.00 0.01 -0.01 0.06 0.02 -0.10 24 6 0.04 0.13 0.01 -0.10 -0.20 -0.04 0.03 0.06 -0.10 25 6 0.01 0.06 -0.01 -0.10 -0.20 -0.04 0.01 0.07 -0.07 26 6 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 27 6 -0.04 0.01 -0.03 0.01 0.01 0.00 0.01 -0.04 0.04 28 6 -0.05 0.06 -0.02 0.01 0.02 0.00 0.05 -0.10 0.02 29 6 -0.03 0.11 0.02 0.01 0.02 0.00 0.07 -0.12 -0.03 30 6 -0.01 0.12 0.05 0.00 0.00 -0.00 0.05 -0.09 -0.08 31 6 -0.01 0.07 0.04 -0.00 -0.01 -0.00 0.01 -0.04 -0.06 32 1 0.11 -0.31 0.11 -0.04 -0.01 0.07 -0.17 -0.01 0.37 33 1 0.16 -0.06 0.10 0.01 -0.02 0.01 0.25 -0.13 -0.11 34 1 -0.03 -0.07 -0.05 0.00 -0.01 -0.01 -0.08 0.05 0.05 35 1 -0.03 0.02 -0.01 -0.00 -0.03 -0.02 -0.05 0.05 0.01 36 1 -0.07 -0.14 -0.08 0.02 0.01 0.00 0.01 0.06 0.04 37 1 -0.05 -0.01 -0.05 0.21 0.40 0.03 0.02 -0.06 -0.00 38 1 -0.01 0.11 -0.01 0.20 0.39 0.04 0.07 -0.06 -0.06 39 1 0.06 0.17 0.02 -0.19 -0.37 -0.05 0.04 0.10 -0.13 40 1 0.02 0.05 -0.01 -0.19 -0.36 -0.06 -0.01 0.10 -0.07 41 1 -0.06 -0.03 -0.06 0.01 0.02 0.00 -0.00 -0.03 0.08 42 1 -0.03 0.15 0.03 0.01 0.03 0.01 0.09 -0.17 -0.04 43 1 0.01 0.16 0.08 -0.00 0.00 -0.00 0.06 -0.11 -0.12 44 1 0.06 -0.01 0.04 -0.02 -0.02 -0.01 -0.04 0.09 -0.13 45 1 0.00 -0.09 0.01 -0.03 -0.02 -0.00 -0.19 0.11 -0.04 46 1 -0.09 -0.00 -0.09 0.02 -0.01 -0.01 -0.06 0.04 0.01 47 1 -0.09 0.04 -0.08 0.02 -0.03 -0.02 -0.05 0.04 0.03 48 1 -0.07 0.05 -0.06 0.02 -0.02 -0.02 -0.07 0.03 0.01 4 5 6 A A A Frequencies -- 33.1254 34.5235 46.2891 Red. masses -- 7.2590 11.0569 7.4697 Frc consts -- 0.0047 0.0078 0.0094 IR Inten -- 2.0503 0.6648 0.4522 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.04 -0.03 0.00 0.11 0.08 0.07 0.23 0.02 2 9 -0.07 -0.07 0.00 -0.15 -0.24 -0.10 0.04 -0.00 0.03 3 9 -0.11 0.10 -0.14 0.22 0.38 0.15 -0.02 -0.02 -0.06 4 8 0.06 0.07 -0.07 -0.06 -0.06 -0.02 0.02 -0.09 -0.05 5 7 0.01 -0.01 0.02 -0.01 -0.07 -0.06 -0.03 -0.08 0.05 6 7 -0.11 0.03 0.15 0.00 -0.10 -0.08 0.03 -0.16 -0.03 7 7 0.11 -0.10 0.09 0.06 -0.17 -0.14 -0.16 0.11 0.20 8 7 0.08 0.00 -0.01 -0.04 -0.02 0.02 -0.04 -0.12 -0.06 9 7 -0.15 -0.12 0.13 0.03 -0.02 -0.04 0.05 0.09 -0.03 10 6 -0.04 -0.02 0.19 0.04 -0.16 -0.12 -0.05 -0.05 0.06 11 6 0.14 -0.09 -0.02 0.03 -0.12 -0.10 -0.15 0.08 0.19 12 6 -0.01 0.01 -0.05 -0.03 -0.03 -0.04 -0.00 -0.13 0.02 13 6 0.03 0.02 -0.05 -0.06 -0.06 -0.02 0.02 -0.09 -0.03 14 6 0.07 -0.05 -0.04 -0.06 -0.04 0.02 0.02 -0.10 -0.06 15 6 0.14 -0.07 -0.01 -0.07 -0.06 0.04 0.07 -0.13 -0.03 16 6 0.08 -0.01 -0.03 -0.04 0.00 0.03 -0.00 -0.05 -0.05 17 6 0.08 0.07 -0.01 0.01 0.12 0.08 0.04 0.23 0.04 18 6 0.08 0.05 -0.00 -0.01 0.04 0.04 -0.01 0.03 -0.01 19 6 -0.09 -0.07 0.10 0.02 -0.01 -0.03 0.02 0.05 -0.03 20 6 0.05 0.04 0.02 -0.01 0.03 0.03 -0.03 -0.00 -0.02 21 6 -0.00 0.02 0.01 -0.01 -0.02 0.03 -0.04 -0.04 -0.02 22 6 -0.05 -0.02 0.04 -0.00 -0.03 0.01 -0.02 -0.03 -0.03 23 6 -0.03 -0.02 0.07 0.01 0.00 -0.01 -0.00 0.02 -0.03 24 6 0.03 0.02 0.09 0.01 0.05 -0.00 0.00 0.04 -0.03 25 6 0.07 0.05 0.06 0.00 0.06 0.01 -0.01 0.03 -0.02 26 6 -0.03 0.02 -0.06 -0.04 -0.04 -0.01 0.02 -0.04 -0.02 27 6 -0.04 0.06 -0.09 0.05 0.11 0.05 0.00 -0.05 -0.04 28 6 -0.10 0.06 -0.10 0.11 0.20 0.08 -0.00 -0.02 -0.03 29 6 -0.15 0.01 -0.07 0.08 0.13 0.05 0.01 0.02 -0.00 30 6 -0.14 -0.03 -0.04 -0.02 -0.04 -0.02 0.02 0.03 0.02 31 6 -0.08 -0.02 -0.03 -0.07 -0.11 -0.04 0.03 -0.01 0.01 32 1 -0.10 -0.01 0.29 0.06 -0.19 -0.14 -0.03 -0.07 0.03 33 1 0.24 -0.14 -0.12 0.03 -0.11 -0.10 -0.22 0.17 0.28 34 1 0.10 0.07 -0.07 -0.06 -0.05 -0.01 0.02 -0.12 -0.07 35 1 0.04 -0.10 -0.06 -0.06 -0.04 0.01 0.02 -0.12 -0.11 36 1 0.08 0.11 -0.00 0.03 0.19 0.10 0.07 0.39 0.08 37 1 -0.02 0.01 -0.01 -0.02 -0.05 0.04 -0.05 -0.09 -0.02 38 1 -0.10 -0.04 0.03 -0.00 -0.07 0.01 -0.03 -0.06 -0.03 39 1 0.04 0.01 0.11 0.02 0.07 -0.02 0.01 0.07 -0.03 40 1 0.12 0.07 0.07 0.00 0.09 0.01 -0.01 0.05 -0.02 41 1 0.00 0.09 -0.12 0.08 0.18 0.08 -0.00 -0.08 -0.06 42 1 -0.20 0.01 -0.08 0.12 0.20 0.08 0.00 0.05 0.01 43 1 -0.18 -0.06 -0.01 -0.05 -0.10 -0.04 0.03 0.06 0.04 44 1 0.01 0.02 -0.09 -0.01 -0.02 -0.07 -0.02 -0.14 0.05 45 1 -0.07 0.01 -0.06 -0.05 -0.00 -0.03 0.01 -0.18 0.00 46 1 0.17 -0.03 0.02 -0.08 -0.07 0.06 0.06 -0.12 0.03 47 1 0.16 -0.11 -0.00 -0.08 -0.04 0.05 0.06 -0.12 -0.06 48 1 0.14 -0.10 -0.01 -0.06 -0.08 0.04 0.13 -0.15 -0.04 7 8 9 A A A Frequencies -- 58.3619 65.9189 76.9265 Red. masses -- 7.5694 5.9179 5.9247 Frc consts -- 0.0152 0.0152 0.0207 IR Inten -- 2.2416 0.4493 0.3802 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 -0.01 -0.03 -0.00 0.07 0.02 0.09 2 9 0.03 0.03 0.07 0.08 0.10 0.06 -0.01 0.06 -0.11 3 9 -0.03 0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.03 0.02 4 8 0.03 -0.01 0.02 -0.03 -0.09 -0.02 -0.08 -0.02 -0.06 5 7 0.01 0.01 -0.03 -0.06 -0.06 -0.03 -0.04 -0.00 -0.04 6 7 -0.07 0.21 0.10 -0.11 0.08 0.05 -0.05 -0.03 -0.02 7 7 0.04 -0.07 -0.17 -0.07 -0.08 -0.11 -0.03 0.02 0.05 8 7 -0.03 -0.13 -0.03 -0.01 -0.00 -0.00 0.03 -0.06 -0.06 9 7 0.12 0.28 0.07 -0.06 -0.17 -0.05 -0.08 0.04 0.24 10 6 -0.05 0.15 0.01 -0.11 0.07 0.00 -0.05 -0.02 0.03 11 6 0.08 -0.15 -0.19 -0.03 -0.15 -0.13 -0.02 0.03 0.01 12 6 0.03 -0.02 0.02 -0.03 -0.10 0.00 -0.05 0.02 -0.06 13 6 0.03 -0.01 0.02 -0.03 -0.08 -0.02 -0.07 0.01 -0.05 14 6 0.03 -0.02 0.00 -0.03 -0.09 -0.03 -0.09 0.06 0.01 15 6 0.05 -0.02 -0.00 -0.01 -0.10 -0.01 -0.25 0.11 -0.06 16 6 0.01 -0.02 -0.00 -0.03 -0.05 -0.02 0.01 -0.01 0.01 17 6 -0.02 0.02 -0.00 0.02 0.06 0.03 0.11 -0.04 0.03 18 6 -0.05 -0.11 -0.03 0.02 0.06 0.02 0.09 -0.07 -0.04 19 6 0.05 0.11 0.03 -0.02 -0.06 -0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.17 -0.03 0.05 0.10 0.02 0.09 -0.07 -0.04 21 6 -0.08 -0.16 -0.03 0.05 0.09 0.02 0.05 -0.05 -0.05 22 6 -0.06 -0.10 -0.01 0.04 0.06 0.01 0.02 -0.03 -0.00 23 6 -0.03 -0.05 0.00 0.03 0.05 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.12 -0.01 0.04 0.10 0.01 0.08 -0.07 0.06 25 6 -0.08 -0.18 -0.02 0.05 0.12 0.02 0.11 -0.08 0.01 26 6 0.01 -0.00 0.02 -0.01 -0.05 -0.00 -0.05 -0.00 -0.05 27 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.02 0.00 0.02 0.01 0.02 0.02 -0.00 -0.02 29 6 -0.01 0.06 0.03 0.10 0.16 0.07 0.08 0.06 -0.03 30 6 0.00 0.06 0.06 0.12 0.19 0.08 0.07 0.08 -0.06 31 6 0.01 0.03 0.05 0.06 0.07 0.04 0.00 0.05 -0.07 32 1 -0.10 0.27 0.07 -0.15 0.16 0.05 -0.06 -0.03 0.05 33 1 0.16 -0.31 -0.31 0.01 -0.27 -0.21 -0.01 0.06 0.01 34 1 0.02 -0.06 -0.02 -0.03 -0.08 -0.02 -0.09 -0.04 -0.07 35 1 0.03 -0.02 -0.01 -0.03 -0.09 -0.05 -0.07 0.12 0.12 36 1 -0.02 0.07 0.01 0.04 0.10 0.05 0.15 -0.03 0.05 37 1 -0.10 -0.18 -0.04 0.05 0.08 0.03 0.04 -0.04 -0.08 38 1 -0.05 -0.06 -0.01 0.03 0.03 0.01 -0.02 -0.01 -0.01 39 1 -0.04 -0.10 0.00 0.04 0.10 -0.00 0.10 -0.07 0.10 40 1 -0.09 -0.20 -0.02 0.06 0.14 0.02 0.15 -0.10 0.02 41 1 -0.01 -0.02 -0.03 -0.08 -0.18 -0.05 -0.08 -0.07 -0.02 42 1 -0.02 0.08 0.04 0.15 0.25 0.10 0.13 0.09 -0.01 43 1 0.01 0.08 0.08 0.18 0.30 0.12 0.11 0.13 -0.07 44 1 -0.00 -0.04 0.06 -0.06 -0.12 0.05 -0.03 0.04 -0.09 45 1 0.09 -0.02 0.03 0.03 -0.11 0.00 -0.08 0.03 -0.06 46 1 0.05 -0.02 0.01 -0.02 -0.10 0.02 -0.26 0.06 -0.20 47 1 0.05 -0.02 -0.01 -0.02 -0.09 -0.03 -0.26 0.14 0.01 48 1 0.06 -0.02 -0.00 0.02 -0.11 -0.02 -0.36 0.18 -0.04 10 11 12 A A A Frequencies -- 85.9468 106.1593 142.0284 Red. masses -- 5.4644 5.8970 5.8978 Frc consts -- 0.0238 0.0392 0.0701 IR Inten -- 0.0048 0.1258 3.7265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.00 -0.03 -0.05 0.02 0.06 -0.01 -0.05 2 9 0.01 -0.11 0.03 -0.01 -0.00 -0.09 0.06 0.11 -0.01 3 9 0.01 0.08 -0.06 -0.01 -0.00 -0.09 0.03 0.05 -0.01 4 8 -0.00 -0.18 -0.08 0.01 0.02 -0.06 0.01 0.00 -0.04 5 7 0.15 -0.07 -0.04 0.01 0.01 -0.09 -0.06 0.00 0.05 6 7 0.09 0.09 0.06 -0.03 -0.05 -0.06 -0.04 -0.00 0.02 7 7 -0.03 0.17 0.10 0.02 0.06 0.09 -0.04 -0.06 -0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 0.05 -0.07 0.01 9 7 -0.00 -0.02 -0.04 0.17 0.06 -0.08 0.23 -0.07 -0.21 10 6 -0.01 0.23 0.14 -0.02 -0.02 0.05 -0.03 -0.04 -0.03 11 6 0.08 -0.02 -0.01 0.04 0.08 -0.00 -0.06 -0.04 0.01 12 6 0.16 -0.09 -0.01 -0.01 0.05 -0.14 -0.03 -0.03 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 -0.21 0.07 -0.01 0.04 -0.11 0.16 -0.13 0.13 -0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 0.06 -0.08 -0.03 17 6 -0.03 -0.02 0.00 -0.05 -0.04 0.04 0.02 0.05 -0.01 18 6 -0.02 0.01 0.01 -0.02 0.04 0.10 0.02 0.00 0.03 19 6 -0.01 0.00 -0.02 0.04 -0.02 0.00 0.02 -0.02 0.05 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 -0.03 0.01 0.10 21 6 -0.01 0.02 0.01 -0.04 -0.05 0.10 -0.05 0.01 0.10 22 6 -0.00 0.02 0.00 -0.03 -0.08 0.08 -0.07 0.00 0.13 23 6 -0.01 0.02 -0.00 -0.04 -0.08 0.05 -0.07 -0.01 0.16 24 6 -0.01 0.03 -0.00 -0.08 -0.08 0.04 -0.06 -0.01 0.16 25 6 -0.02 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 -0.02 -0.04 -0.04 -0.07 -0.11 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 -0.01 -0.01 0.08 0.16 -0.03 -0.04 -0.08 -0.06 30 6 -0.04 -0.06 0.01 0.08 0.14 -0.03 -0.02 -0.06 -0.06 31 6 -0.00 -0.08 0.00 0.01 0.02 -0.08 0.02 0.03 -0.02 32 1 -0.08 0.37 0.22 -0.05 -0.05 0.10 -0.01 -0.05 -0.06 33 1 0.10 -0.11 -0.07 0.07 0.13 -0.01 -0.07 -0.04 0.01 34 1 -0.01 -0.15 -0.06 0.06 0.11 -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 0.10 36 1 -0.04 -0.05 -0.01 -0.09 -0.11 0.01 0.00 0.11 -0.00 37 1 -0.01 0.02 0.02 -0.02 -0.04 0.12 -0.06 0.02 0.09 38 1 0.00 0.02 0.01 -0.01 -0.09 0.08 -0.10 0.01 0.13 39 1 -0.01 0.03 -0.01 -0.09 -0.09 0.02 -0.05 -0.03 0.18 40 1 -0.02 0.03 0.00 -0.10 -0.04 0.07 -0.00 -0.02 0.14 41 1 0.05 -0.01 -0.07 -0.07 -0.13 -0.13 0.04 0.08 -0.00 42 1 -0.06 0.01 -0.01 0.14 0.25 0.00 -0.07 -0.14 -0.08 43 1 -0.06 -0.08 0.03 0.13 0.23 -0.00 -0.04 -0.09 -0.07 44 1 0.14 -0.09 0.07 0.02 0.06 -0.22 -0.06 -0.05 0.06 45 1 0.22 -0.11 -0.00 -0.09 0.10 -0.13 -0.01 -0.07 0.02 46 1 -0.28 -0.04 -0.07 0.04 -0.08 0.23 -0.10 0.11 -0.40 47 1 -0.27 0.17 0.02 0.04 -0.10 0.20 -0.10 0.10 -0.11 48 1 -0.23 0.09 0.00 0.06 -0.20 0.13 -0.30 0.27 -0.12 13 14 15 A A A Frequencies -- 149.1277 157.1183 169.9974 Red. masses -- 7.9434 8.2318 7.3953 Frc consts -- 0.1041 0.1197 0.1259 IR Inten -- 7.2859 2.3622 1.6111 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.05 0.03 0.02 -0.08 -0.07 0.01 -0.03 -0.02 2 9 0.16 0.32 0.04 -0.04 -0.19 0.04 -0.21 0.08 -0.18 3 9 0.12 0.19 0.06 -0.06 -0.09 -0.04 -0.00 -0.14 0.21 4 8 -0.03 -0.06 -0.08 0.02 -0.02 0.03 -0.07 -0.04 -0.13 5 7 -0.02 -0.06 0.01 -0.06 0.00 0.07 0.14 -0.10 0.00 6 7 -0.02 -0.02 0.02 -0.03 0.00 0.04 0.15 0.02 0.03 7 7 -0.06 -0.03 -0.01 -0.04 -0.06 -0.04 -0.00 0.07 0.01 8 7 0.02 0.15 0.04 0.10 0.21 0.03 0.01 -0.02 -0.03 9 7 -0.02 0.13 0.12 0.04 0.24 0.08 0.07 0.03 -0.04 10 6 -0.04 -0.00 0.01 -0.01 -0.03 -0.03 0.06 0.12 0.03 11 6 -0.04 -0.07 -0.01 -0.07 -0.04 0.02 0.05 -0.06 0.00 12 6 0.00 -0.08 0.02 -0.02 -0.04 0.06 0.10 -0.06 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 0.02 -0.11 0.12 -0.10 0.09 -0.10 0.15 -0.05 -0.04 16 6 -0.02 0.07 0.03 0.04 0.03 -0.03 -0.01 -0.05 -0.04 17 6 0.03 0.03 0.04 0.09 0.17 0.01 0.05 0.06 0.00 18 6 0.04 0.11 0.03 0.12 0.26 0.04 0.04 0.04 -0.01 19 6 -0.01 -0.03 -0.01 -0.05 -0.06 -0.04 -0.02 -0.02 0.02 20 6 0.04 0.06 -0.00 0.08 0.16 0.01 0.03 0.04 0.00 21 6 0.03 -0.01 -0.01 0.02 0.03 -0.01 -0.00 0.02 0.00 22 6 0.00 -0.10 -0.04 -0.07 -0.16 -0.06 -0.05 -0.03 0.02 23 6 -0.01 -0.11 -0.06 -0.10 -0.21 -0.08 -0.05 -0.05 0.03 24 6 -0.02 -0.08 -0.06 -0.08 -0.15 -0.08 -0.02 -0.04 0.04 25 6 0.01 0.01 -0.03 0.01 0.05 -0.03 0.02 0.01 0.02 26 6 -0.02 0.01 -0.03 0.05 0.00 0.04 -0.15 0.10 0.02 27 6 -0.01 0.01 -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 0.03 -0.03 0.00 0.09 29 6 -0.09 -0.20 -0.11 0.03 0.06 0.07 0.03 0.01 0.00 30 6 -0.08 -0.15 -0.10 0.03 0.04 0.08 -0.01 0.05 -0.07 31 6 0.01 0.04 -0.04 0.02 -0.04 0.05 -0.12 0.08 -0.06 32 1 -0.05 0.03 0.01 0.01 -0.04 -0.07 0.04 0.23 0.04 33 1 -0.05 -0.10 -0.01 -0.09 -0.05 0.04 0.03 -0.14 -0.01 34 1 0.00 -0.01 -0.05 0.03 0.03 0.05 -0.02 -0.05 -0.13 35 1 -0.03 -0.04 -0.07 0.04 0.08 0.03 -0.07 -0.11 -0.07 36 1 0.03 -0.03 0.03 0.09 0.15 0.01 0.07 0.10 0.02 37 1 0.05 0.01 0.01 0.06 0.07 0.01 -0.00 0.03 -0.01 38 1 0.01 -0.13 -0.04 -0.08 -0.24 -0.06 -0.07 -0.03 0.01 39 1 -0.04 -0.10 -0.08 -0.12 -0.20 -0.10 -0.02 -0.06 0.05 40 1 0.00 0.04 -0.03 0.02 0.11 -0.03 0.05 0.01 0.03 41 1 0.02 0.07 0.00 0.05 -0.00 0.01 -0.16 0.08 0.15 42 1 -0.13 -0.29 -0.14 0.02 0.09 0.08 0.09 -0.02 0.00 43 1 -0.10 -0.20 -0.13 0.02 0.04 0.10 0.03 0.04 -0.14 44 1 -0.02 -0.08 0.09 -0.04 -0.06 0.06 0.09 -0.00 0.25 45 1 0.06 -0.13 0.01 -0.01 -0.06 0.05 0.22 -0.12 0.09 46 1 -0.04 -0.15 0.30 -0.10 0.06 -0.23 0.21 0.04 0.01 47 1 -0.04 -0.04 0.07 -0.09 0.10 -0.06 0.20 -0.14 -0.10 48 1 0.17 -0.23 0.09 -0.19 0.17 -0.08 0.19 -0.05 -0.04 16 17 18 A A A Frequencies -- 185.3102 202.2115 216.5317 Red. masses -- 4.9124 2.8520 1.4836 Frc consts -- 0.0994 0.0687 0.0410 IR Inten -- 1.1334 5.3238 0.5063 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.03 -0.04 -0.01 -0.02 -0.03 -0.02 -0.00 2 9 -0.04 -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 -0.03 -0.01 -0.01 -0.02 4 8 0.05 -0.02 -0.09 0.01 0.01 -0.01 -0.00 0.01 0.02 5 7 -0.06 -0.00 0.18 0.01 -0.01 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 -0.00 0.02 0.01 0.01 8 7 0.00 0.06 0.04 -0.04 -0.05 0.07 -0.04 -0.06 -0.00 9 7 -0.03 -0.04 0.02 -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 0.01 -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 0.01 0.09 0.05 -0.01 -0.07 0.01 -0.03 -0.06 -0.02 17 6 -0.05 -0.09 -0.01 -0.07 0.07 0.05 -0.01 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 -0.04 0.03 -0.02 0.00 20 6 -0.02 -0.04 0.00 -0.06 -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 0.03 -0.03 0.00 24 6 0.02 0.02 -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 0.10 -0.02 0.00 0.01 -0.02 0.01 0.02 0.00 27 6 0.07 0.13 -0.03 0.00 0.02 -0.02 0.02 0.03 0.01 28 6 0.04 0.05 -0.06 0.00 0.01 -0.03 0.01 0.01 -0.00 29 6 0.04 0.04 -0.07 0.01 0.00 -0.03 -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 0.04 -0.06 0.01 0.01 -0.03 0.01 0.01 -0.00 32 1 0.06 0.01 -0.15 0.01 0.02 -0.01 -0.00 -0.01 0.02 33 1 -0.18 -0.14 0.10 -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 -0.02 -0.01 0.00 35 1 0.05 0.07 0.00 -0.00 -0.02 0.05 0.00 -0.01 -0.01 36 1 -0.07 -0.16 -0.04 -0.09 0.13 0.05 0.00 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 0.03 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 -0.00 -0.03 40 1 -0.03 -0.03 -0.00 -0.14 0.04 0.00 -0.02 0.02 0.02 41 1 0.08 0.15 -0.03 0.01 0.02 -0.02 0.02 0.04 0.01 42 1 0.01 -0.01 -0.09 0.00 -0.00 -0.04 -0.02 -0.02 -0.02 43 1 0.02 -0.00 -0.08 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 -0.25 0.11 0.02 -0.03 0.01 -0.02 0.05 -0.01 46 1 -0.19 -0.16 0.33 0.27 0.28 -0.45 -0.29 -0.28 0.30 47 1 -0.19 0.19 -0.01 0.27 -0.22 0.13 -0.28 0.31 -0.45 48 1 0.23 -0.08 0.09 -0.39 0.17 -0.06 0.54 0.03 -0.06 19 20 21 A A A Frequencies -- 224.3655 251.3474 272.4632 Red. masses -- 5.6814 6.2574 7.4941 Frc consts -- 0.1685 0.2329 0.3278 IR Inten -- 2.0231 0.1702 0.8297 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 -0.05 0.18 -0.00 0.04 -0.03 -0.10 0.11 -0.12 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 -0.17 -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 -0.10 -0.19 -0.02 0.03 0.07 6 7 0.04 0.03 0.02 -0.09 -0.10 -0.12 0.01 0.03 0.04 7 7 0.02 0.01 -0.01 -0.04 0.02 0.06 0.00 -0.02 -0.02 8 7 -0.12 -0.05 -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 -0.11 -0.03 0.05 0.02 -0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.03 -0.11 -0.03 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 -0.06 0.01 -0.03 0.02 0.15 0.08 -0.07 16 6 -0.16 -0.04 -0.01 0.01 0.08 -0.00 -0.08 0.16 -0.06 17 6 0.06 0.00 0.11 -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 0.04 0.14 -0.07 0.15 20 6 0.07 0.04 -0.05 -0.01 -0.03 0.00 0.01 -0.02 -0.03 21 6 0.01 0.06 -0.06 0.01 -0.04 0.01 0.07 -0.06 -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 -0.03 0.06 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.08 0.02 0.00 -0.00 -0.04 0.02 0.06 -0.07 0.07 26 6 0.07 0.03 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.10 0.07 -0.03 0.19 0.32 0.13 -0.07 -0.16 -0.04 28 6 0.04 0.04 -0.06 0.07 0.11 0.07 -0.03 -0.07 -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 0.15 0.04 -0.01 -0.05 33 1 -0.00 -0.00 0.02 0.10 -0.02 -0.16 -0.05 0.00 0.05 34 1 -0.17 -0.07 0.03 -0.08 -0.05 -0.01 -0.21 -0.08 0.01 35 1 -0.10 -0.05 -0.10 -0.05 -0.02 -0.05 -0.07 0.05 -0.16 36 1 0.16 0.02 0.17 -0.06 -0.08 -0.07 -0.13 -0.08 -0.17 37 1 0.02 0.10 -0.10 0.01 -0.05 0.02 0.07 -0.08 0.02 38 1 -0.14 0.01 -0.02 0.03 0.01 0.02 0.02 0.01 0.03 39 1 0.01 -0.06 0.11 0.02 -0.00 0.01 0.06 -0.06 0.08 40 1 0.15 0.02 0.01 -0.00 -0.05 0.02 0.13 -0.12 0.07 41 1 0.12 0.09 -0.04 0.23 0.40 0.17 -0.10 -0.21 -0.05 42 1 -0.02 -0.04 -0.07 -0.13 -0.23 -0.05 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 -0.01 0.07 -0.05 -0.00 -0.04 0.00 46 1 0.37 0.28 -0.18 0.10 0.08 -0.05 0.18 0.16 0.06 47 1 0.36 -0.28 0.02 0.10 -0.13 0.14 0.17 0.00 -0.21 48 1 -0.06 0.05 -0.04 -0.14 -0.07 0.01 0.29 0.08 -0.07 22 23 24 A A A Frequencies -- 282.2850 284.6943 290.5120 Red. masses -- 5.0914 7.3106 4.9024 Frc consts -- 0.2390 0.3491 0.2438 IR Inten -- 0.2202 0.9567 4.6149 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.03 -0.08 0.00 -0.12 0.02 -0.04 -0.03 -0.10 2 9 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.03 -0.05 3 9 -0.01 -0.03 0.01 0.01 -0.02 0.02 -0.03 0.03 -0.08 4 8 -0.05 -0.12 -0.08 -0.08 -0.17 -0.13 -0.01 0.16 0.20 5 7 -0.06 0.20 0.07 -0.07 0.18 0.06 0.08 -0.09 0.03 6 7 -0.04 0.12 0.04 -0.06 0.10 0.03 0.11 -0.01 0.02 7 7 0.13 0.00 -0.02 0.11 -0.01 -0.02 -0.04 0.02 -0.01 8 7 -0.05 -0.15 -0.06 0.05 0.08 0.02 -0.02 -0.01 -0.06 9 7 0.06 0.05 0.05 -0.09 -0.11 -0.06 0.03 -0.07 0.02 10 6 0.07 -0.02 -0.02 0.05 -0.03 -0.02 0.04 0.06 -0.00 11 6 0.04 0.16 0.04 0.03 0.14 0.03 -0.00 -0.08 0.02 12 6 0.01 0.03 0.01 0.01 0.02 0.00 -0.03 0.04 0.03 13 6 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.05 0.02 0.03 14 6 -0.02 -0.04 -0.01 -0.03 -0.03 -0.01 -0.04 -0.03 -0.03 15 6 -0.11 -0.16 0.13 0.01 -0.05 0.00 -0.16 -0.16 0.13 16 6 -0.01 -0.05 -0.03 -0.00 -0.03 -0.00 -0.03 -0.02 -0.05 17 6 -0.05 -0.02 -0.06 0.13 0.23 0.11 0.03 0.17 -0.02 18 6 -0.04 -0.06 -0.03 0.08 0.13 0.03 0.01 0.06 -0.03 19 6 -0.01 -0.11 -0.00 0.05 0.20 0.01 0.06 0.03 0.06 20 6 0.02 0.06 0.02 -0.03 -0.10 -0.03 0.01 -0.02 -0.04 21 6 0.07 0.09 0.03 -0.11 -0.17 -0.05 -0.00 -0.06 -0.04 22 6 0.03 -0.02 0.01 -0.03 0.03 -0.01 0.01 -0.00 -0.00 23 6 -0.02 -0.12 -0.00 0.07 0.21 0.02 0.05 0.03 0.05 24 6 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.03 0.04 25 6 0.04 0.10 0.03 -0.08 -0.19 -0.05 0.01 -0.07 0.00 26 6 0.01 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 27 6 0.03 0.06 0.02 0.01 0.02 0.01 0.03 0.03 0.01 28 6 0.01 0.03 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 29 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 30 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 32 1 0.11 -0.13 -0.06 0.09 -0.14 -0.05 0.03 0.14 -0.02 33 1 0.06 0.23 0.05 0.05 0.22 0.04 -0.04 -0.13 0.03 34 1 -0.06 -0.14 -0.09 -0.03 -0.10 -0.08 -0.12 0.08 0.14 35 1 -0.03 -0.06 -0.02 -0.05 -0.05 -0.01 -0.04 -0.04 -0.04 36 1 -0.05 0.06 -0.05 0.17 0.29 0.14 0.04 0.26 0.01 37 1 0.10 0.14 0.06 -0.18 -0.29 -0.09 -0.03 -0.10 -0.04 38 1 0.03 -0.03 0.01 -0.04 0.03 -0.01 -0.02 0.02 -0.01 39 1 -0.00 0.00 -0.02 -0.00 -0.02 0.03 0.02 -0.03 0.04 40 1 0.07 0.15 0.04 -0.13 -0.28 -0.06 0.04 -0.12 0.00 41 1 0.04 0.08 0.03 0.01 0.02 0.01 0.04 0.04 0.02 42 1 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 43 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 44 1 -0.05 -0.05 0.01 -0.06 -0.07 0.01 0.06 0.15 0.02 45 1 0.04 0.02 0.01 0.05 0.00 0.00 -0.09 0.05 0.03 46 1 -0.05 -0.10 0.06 0.03 -0.01 0.01 -0.14 -0.13 0.08 47 1 -0.04 -0.18 0.41 0.03 -0.07 0.02 -0.13 -0.13 0.39 48 1 -0.35 -0.32 0.08 -0.01 -0.07 -0.00 -0.36 -0.33 0.08 25 26 27 A A A Frequencies -- 312.6024 338.3393 376.8453 Red. masses -- 7.2575 8.7630 4.2715 Frc consts -- 0.4179 0.5910 0.3574 IR Inten -- 4.4437 5.2800 4.0931 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 0.02 -0.06 0.13 0.19 -0.20 0.29 -0.01 -0.07 -0.01 3 9 0.06 -0.08 0.15 0.08 -0.07 0.07 0.03 0.05 -0.01 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 0.11 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 -0.11 0.02 -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 0.01 0.02 -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 0.09 13 6 0.10 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 0.11 15 6 -0.09 -0.04 -0.03 0.01 -0.02 0.03 0.06 0.16 0.20 16 6 -0.11 0.02 -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 0.03 -0.03 0.02 -0.03 0.01 -0.02 -0.03 -0.01 19 6 0.03 -0.02 0.08 0.00 0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.07 0.00 -0.02 -0.02 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.08 0.01 0.01 -0.02 22 6 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 23 6 0.03 -0.02 0.06 -0.01 0.00 -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 0.03 0.01 -0.01 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 -0.02 -0.01 0.02 -0.06 -0.03 -0.06 -0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.06 -0.03 -0.07 -0.03 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.08 -0.02 -0.06 -0.02 30 6 -0.03 0.01 0.00 -0.03 0.05 -0.10 0.04 0.05 0.01 31 6 -0.03 0.00 0.01 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 0.03 0.03 -0.02 -0.09 -0.15 0.07 0.05 0.01 -0.09 34 1 0.48 0.20 -0.23 -0.11 0.20 -0.12 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 0.04 0.30 0.07 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.11 0.01 0.01 -0.03 38 1 -0.05 0.03 -0.02 0.07 -0.04 0.04 0.00 0.05 -0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.10 -0.06 0.01 -0.11 0.06 0.02 0.05 0.03 -0.00 41 1 -0.01 0.05 -0.03 -0.01 0.02 -0.05 -0.04 -0.08 -0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.08 -0.02 -0.08 -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 -0.11 0.07 0.05 0.29 0.06 -0.09 -0.10 0.33 45 1 0.13 -0.13 -0.03 -0.15 0.01 -0.04 0.31 -0.15 0.09 46 1 -0.08 -0.06 -0.16 0.01 0.02 0.18 0.10 0.23 0.29 47 1 -0.07 -0.03 0.13 0.00 -0.04 -0.04 0.10 0.11 0.22 48 1 -0.26 -0.06 -0.03 0.13 -0.09 0.01 0.09 0.06 0.17 28 29 30 A A A Frequencies -- 387.0587 395.0404 404.1781 Red. masses -- 4.3804 2.6940 6.6936 Frc consts -- 0.3866 0.2477 0.6443 IR Inten -- 3.5857 3.2510 8.8305 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 0.01 3 9 0.04 0.09 -0.00 -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 -0.02 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 0.01 0.02 -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 0.04 -0.07 0.04 13 6 -0.05 0.01 -0.00 -0.06 0.03 0.01 0.07 -0.05 0.04 14 6 -0.03 -0.09 -0.07 -0.04 -0.02 -0.01 0.04 -0.01 0.01 15 6 -0.06 -0.12 -0.09 -0.01 -0.02 -0.02 -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 -0.00 -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 -0.01 -0.01 0.00 0.02 19 6 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 20 6 -0.01 0.02 0.02 -0.00 0.01 0.01 0.02 -0.01 -0.01 21 6 -0.01 -0.01 0.03 -0.00 -0.00 0.01 0.01 0.01 -0.02 22 6 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -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 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 25 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.02 -0.02 -0.01 26 6 0.03 0.08 0.03 -0.03 -0.02 -0.01 0.03 -0.00 -0.03 27 6 -0.02 -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 -0.08 -0.17 -0.05 0.09 0.10 0.06 -0.09 0.15 -0.24 30 6 0.09 0.16 0.04 -0.05 -0.12 -0.05 -0.07 0.05 -0.10 31 6 0.09 0.17 0.05 -0.06 -0.10 -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 0.02 33 1 0.09 0.09 -0.05 0.09 0.09 -0.06 0.04 0.06 -0.03 34 1 -0.04 0.06 0.03 -0.00 0.09 0.02 -0.28 -0.17 0.21 35 1 -0.06 -0.13 -0.09 -0.06 -0.04 -0.01 0.07 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 -0.01 0.02 0.01 0.02 -0.03 38 1 0.00 -0.05 0.01 0.00 -0.02 0.01 -0.02 -0.00 -0.01 39 1 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.01 0.02 40 1 -0.06 -0.02 0.01 -0.03 -0.01 0.00 0.03 -0.03 -0.01 41 1 -0.02 -0.03 0.02 -0.03 -0.06 0.04 -0.00 0.09 -0.33 42 1 -0.13 -0.29 -0.09 0.17 0.18 0.09 -0.15 0.20 -0.23 43 1 0.13 0.21 0.05 -0.06 -0.16 -0.09 -0.15 0.03 0.01 44 1 -0.12 -0.09 0.41 -0.15 -0.13 0.57 -0.06 -0.15 0.19 45 1 0.33 -0.18 0.11 0.48 -0.28 0.13 0.23 -0.14 0.04 46 1 -0.08 -0.16 -0.13 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 47 1 -0.08 -0.09 -0.07 -0.01 -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 0.03 0.00 31 32 33 A A A Frequencies -- 407.6291 435.0774 463.7953 Red. masses -- 2.9184 5.4513 12.6182 Frc consts -- 0.2857 0.6080 1.5992 IR Inten -- 0.0388 2.2704 1.3989 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.00 0.02 -0.07 0.00 -0.02 0.01 2 9 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.36 0.11 0.25 3 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.40 -0.15 -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 0.01 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 0.01 0.06 0.25 -0.00 0.01 0.00 9 7 -0.00 0.00 -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 -0.08 -0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 -0.01 -0.00 0.01 -0.12 0.07 0.02 0.02 -0.03 15 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.07 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.01 0.03 -0.00 17 6 -0.00 -0.01 -0.00 -0.14 0.08 0.10 0.02 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 -0.16 -0.08 0.06 -0.03 -0.05 -0.02 20 6 0.00 0.00 -0.00 0.04 -0.16 -0.11 -0.03 -0.06 -0.00 21 6 -0.10 -0.18 -0.02 0.06 0.01 -0.14 -0.00 -0.01 0.01 22 6 0.10 0.18 0.02 0.00 0.09 -0.06 0.02 0.03 0.01 23 6 -0.00 -0.00 -0.00 -0.06 -0.04 0.00 -0.01 -0.02 -0.00 24 6 -0.10 -0.18 -0.02 0.12 0.02 0.02 0.02 0.04 0.00 25 6 0.10 0.19 0.02 0.15 -0.05 -0.09 -0.01 -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 0.02 0.02 -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 -0.03 0.01 30 6 -0.00 0.00 -0.00 0.02 0.03 -0.02 -0.00 -0.04 0.11 31 6 0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.26 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 0.00 -0.00 0.02 0.02 0.00 -0.01 0.01 0.01 34 1 -0.01 -0.00 0.00 0.10 0.21 0.09 -0.23 -0.11 0.07 35 1 -0.00 -0.01 -0.01 -0.05 -0.17 0.14 0.02 0.02 -0.03 36 1 0.00 0.02 0.01 -0.28 0.10 0.02 0.02 0.03 0.02 37 1 -0.22 -0.41 -0.05 0.08 0.13 -0.24 0.02 0.03 0.01 38 1 0.20 0.39 0.05 -0.01 0.23 -0.05 0.05 0.08 0.02 39 1 -0.22 -0.41 -0.05 0.21 0.10 0.14 0.04 0.09 0.01 40 1 0.21 0.39 0.05 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 0.07 -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 0.06 -0.04 0.10 -0.04 -0.09 44 1 -0.00 -0.01 0.01 -0.03 0.03 0.09 -0.00 -0.04 0.04 45 1 0.01 -0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 -0.00 -0.01 -0.01 -0.05 -0.10 -0.17 -0.00 -0.01 -0.01 47 1 -0.00 -0.00 -0.01 -0.06 -0.00 -0.20 -0.00 0.01 0.02 48 1 -0.00 -0.00 -0.01 0.03 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 470.4275 482.4019 535.1491 Red. masses -- 5.5299 3.2882 5.9832 Frc consts -- 0.7210 0.4508 1.0096 IR Inten -- 0.7268 5.4236 10.8713 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.00 0.01 0.00 0.12 -0.04 0.04 2 9 -0.02 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 -0.03 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 0.07 -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 0.17 -0.11 0.14 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 0.01 -0.03 0.05 0.02 -0.03 0.04 0.06 13 6 -0.02 -0.01 0.02 0.02 0.04 0.03 -0.04 0.00 0.06 14 6 0.01 -0.02 0.09 0.03 -0.02 -0.02 -0.06 -0.03 0.04 15 6 0.01 0.04 0.03 -0.02 -0.04 -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 -0.11 -0.10 -0.01 -0.03 -0.01 0.02 -0.06 -0.01 0.04 18 6 -0.03 0.04 0.09 -0.02 0.00 0.03 -0.08 0.05 -0.04 19 6 0.09 0.29 0.08 -0.00 0.04 0.01 0.13 -0.09 0.16 20 6 0.18 0.25 0.00 0.03 0.02 -0.00 -0.13 0.09 -0.13 21 6 0.05 0.03 -0.05 0.01 0.00 -0.01 -0.07 0.06 -0.16 22 6 -0.09 -0.15 -0.05 -0.01 -0.01 -0.01 -0.05 0.05 -0.16 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 -0.02 0.01 -0.02 -0.00 -0.13 0.08 -0.03 25 6 0.09 0.01 -0.04 0.02 -0.00 -0.01 -0.14 0.08 -0.06 26 6 -0.04 -0.03 -0.02 0.11 0.19 0.07 0.04 -0.04 0.07 27 6 0.01 0.05 -0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.07 28 6 0.02 -0.01 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.08 29 6 0.00 -0.03 -0.02 0.05 0.09 0.02 -0.04 0.04 -0.04 30 6 0.03 0.03 0.00 -0.08 -0.15 -0.05 0.02 -0.05 0.10 31 6 -0.04 -0.02 -0.01 0.10 0.18 0.07 0.05 -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 0.06 0.04 0.01 -0.02 -0.08 -0.06 0.29 0.35 0.16 35 1 -0.01 -0.03 0.14 0.02 -0.04 -0.02 -0.08 -0.04 0.08 36 1 -0.17 -0.07 -0.04 -0.05 -0.01 0.01 -0.06 -0.05 0.03 37 1 -0.06 -0.13 -0.11 0.00 -0.01 -0.03 -0.05 0.05 -0.11 38 1 -0.24 -0.38 -0.09 -0.03 -0.04 -0.01 -0.18 0.13 -0.18 39 1 -0.15 -0.44 -0.01 -0.00 -0.05 0.01 -0.17 0.11 -0.17 40 1 0.03 -0.16 -0.05 0.02 -0.02 -0.01 -0.09 0.05 -0.05 41 1 0.03 0.11 0.03 -0.26 -0.47 -0.17 0.06 0.03 -0.16 42 1 -0.02 -0.02 -0.02 0.01 0.03 0.00 -0.17 0.13 -0.03 43 1 0.08 0.10 0.01 -0.29 -0.52 -0.17 -0.04 -0.05 0.22 44 1 -0.00 0.01 0.00 0.02 0.06 -0.10 -0.02 0.05 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 0.03 0.01 -0.04 -0.08 -0.05 0.02 0.04 0.03 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.05 0.01 -0.04 -0.04 48 1 0.03 0.11 0.05 -0.07 -0.06 -0.02 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 540.1252 567.8165 570.7962 Red. masses -- 4.7753 4.4691 3.1075 Frc consts -- 0.8208 0.8490 0.5965 IR Inten -- 18.1129 16.4473 4.6644 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.04 -0.04 0.04 -0.04 0.00 0.02 0.00 -0.01 2 9 0.00 0.04 -0.11 -0.02 0.02 -0.05 -0.02 -0.00 -0.03 3 9 0.07 -0.04 0.03 -0.00 -0.02 0.04 -0.02 -0.03 0.01 4 8 -0.04 0.03 -0.12 -0.04 0.05 0.01 -0.01 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 0.02 0.00 0.04 0.04 7 7 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 8 7 0.02 0.02 -0.02 -0.04 0.01 0.02 -0.01 -0.02 -0.01 9 7 -0.08 0.07 -0.07 -0.07 -0.08 -0.02 0.02 0.03 -0.01 10 6 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.03 -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 -0.05 0.07 0.09 0.03 -0.05 -0.06 0.04 -0.11 -0.12 13 6 -0.05 0.02 0.08 -0.01 0.01 -0.11 -0.04 -0.06 -0.10 14 6 -0.09 -0.01 0.02 -0.03 0.04 -0.09 -0.09 0.02 0.02 15 6 -0.01 -0.00 0.01 -0.00 -0.02 -0.03 0.01 0.05 0.03 16 6 -0.04 -0.06 -0.01 0.02 0.12 0.00 -0.02 -0.02 0.00 17 6 0.04 -0.01 -0.05 -0.01 0.06 0.07 -0.01 -0.01 -0.01 18 6 0.06 -0.00 0.00 -0.06 -0.10 0.00 0.00 0.01 0.00 19 6 -0.07 0.01 -0.09 0.14 0.26 0.01 -0.08 -0.07 0.03 20 6 0.06 -0.05 0.06 -0.05 -0.12 -0.01 0.02 0.05 0.02 21 6 0.03 -0.04 0.08 0.05 0.07 0.02 -0.01 -0.02 0.01 22 6 0.03 -0.01 0.09 -0.03 -0.05 0.02 0.02 0.01 -0.01 23 6 -0.02 0.03 -0.02 -0.11 -0.18 -0.02 0.04 0.07 -0.00 24 6 0.07 -0.02 0.02 -0.03 -0.05 0.00 0.03 0.00 -0.01 25 6 0.06 -0.05 0.03 0.06 0.08 0.01 -0.01 -0.03 0.00 26 6 0.08 -0.06 0.10 0.06 -0.04 -0.04 -0.02 -0.11 -0.06 27 6 0.02 0.03 -0.10 0.06 -0.03 -0.02 0.02 -0.05 -0.02 28 6 -0.03 0.02 -0.12 0.01 0.03 0.01 0.09 0.17 0.07 29 6 -0.08 0.07 -0.04 -0.06 0.00 0.05 -0.05 -0.04 0.02 30 6 0.03 -0.08 0.18 -0.03 -0.01 0.08 -0.02 0.01 0.04 31 6 0.07 -0.12 0.13 0.03 -0.01 0.05 0.07 0.11 0.05 32 1 -0.01 0.02 0.02 0.02 -0.00 -0.02 0.04 -0.01 -0.03 33 1 0.04 -0.03 -0.04 -0.02 0.02 0.04 -0.04 0.07 0.07 34 1 0.29 0.33 0.09 -0.03 0.20 0.09 0.12 0.40 0.23 35 1 -0.11 -0.03 0.04 -0.04 0.03 -0.10 -0.09 0.04 0.05 36 1 0.04 -0.04 -0.06 -0.04 0.14 0.07 -0.02 0.00 -0.01 37 1 0.01 -0.05 0.05 0.21 0.37 0.04 -0.07 -0.15 0.01 38 1 0.10 -0.05 0.10 0.11 0.19 0.05 -0.02 -0.11 -0.02 39 1 0.09 -0.05 0.09 0.11 0.18 0.05 -0.03 -0.09 -0.03 40 1 0.03 -0.05 0.03 0.21 0.36 0.05 -0.09 -0.13 -0.01 41 1 0.13 0.07 -0.24 0.06 -0.06 -0.06 -0.06 -0.21 -0.08 42 1 -0.26 0.23 -0.01 -0.13 -0.01 0.04 -0.24 -0.35 -0.09 43 1 -0.05 -0.04 0.39 -0.08 -0.05 0.12 -0.14 -0.20 -0.02 44 1 -0.03 0.09 0.06 -0.02 -0.05 0.10 -0.01 -0.12 0.04 45 1 -0.05 0.13 0.11 0.12 -0.20 -0.10 0.12 -0.25 -0.15 46 1 0.03 0.06 0.06 0.01 0.02 0.02 0.07 0.16 0.12 47 1 0.02 -0.06 -0.04 0.01 -0.03 -0.02 0.06 -0.05 -0.06 48 1 0.04 -0.01 0.01 0.01 -0.08 -0.05 0.09 0.05 0.03 40 41 42 A A A Frequencies -- 573.7898 581.7257 594.0009 Red. masses -- 6.2224 4.5124 1.3298 Frc consts -- 1.2070 0.8997 0.2765 IR Inten -- 0.6343 3.7513 159.3328 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.03 0.02 -0.08 0.04 -0.01 -0.01 0.01 0.01 2 9 -0.00 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.00 0.02 3 9 0.01 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 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 8 7 -0.05 -0.02 -0.00 0.10 0.04 -0.05 0.01 -0.00 -0.01 9 7 0.07 -0.00 -0.12 0.01 -0.06 -0.04 -0.00 0.00 -0.01 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 0.01 0.01 -0.01 -0.03 0.01 0.04 0.02 -0.01 -0.01 13 6 0.03 0.06 -0.05 -0.03 -0.07 0.10 0.03 0.01 -0.00 14 6 0.03 0.06 -0.11 -0.03 -0.07 0.13 0.00 0.02 -0.03 15 6 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 0.00 0.01 16 6 0.01 0.08 -0.03 -0.02 -0.12 0.01 -0.00 -0.04 -0.03 17 6 -0.02 -0.01 0.03 0.08 0.00 -0.09 0.01 0.00 -0.00 18 6 -0.03 -0.01 0.02 0.08 0.03 -0.06 0.00 -0.01 -0.01 19 6 -0.32 0.06 0.36 -0.03 0.16 0.16 -0.01 0.01 0.00 20 6 -0.03 0.05 0.10 -0.10 -0.09 0.03 -0.00 -0.00 0.00 21 6 -0.04 0.00 0.07 -0.05 0.03 0.04 0.00 -0.00 0.01 22 6 0.11 -0.03 -0.15 0.04 -0.00 -0.09 0.00 -0.00 0.00 23 6 0.10 0.01 -0.11 -0.03 -0.15 -0.07 -0.00 -0.01 -0.00 24 6 0.15 -0.06 -0.13 0.05 -0.02 -0.06 0.01 -0.00 -0.00 25 6 -0.03 -0.01 0.07 -0.03 0.04 0.06 0.00 0.00 0.01 26 6 0.07 0.04 -0.01 -0.10 -0.05 0.03 0.02 0.06 0.00 27 6 0.05 -0.01 -0.01 -0.08 0.02 0.01 0.00 0.00 0.01 28 6 -0.06 -0.09 -0.03 0.06 0.10 0.02 -0.03 -0.06 -0.01 29 6 -0.02 0.03 0.05 0.03 -0.03 -0.08 0.03 0.01 0.00 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 -0.03 0.01 -0.03 32 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 33 1 -0.01 -0.02 -0.01 0.02 0.01 -0.01 -0.00 -0.01 -0.01 34 1 -0.17 -0.15 -0.11 0.14 -0.02 0.01 0.32 0.75 0.50 35 1 0.02 0.04 -0.13 -0.02 -0.04 0.15 0.01 0.03 -0.01 36 1 -0.03 0.08 0.05 0.15 -0.17 -0.09 0.02 -0.01 -0.00 37 1 -0.04 -0.13 0.21 0.11 0.26 0.15 0.01 0.00 0.01 38 1 0.21 -0.19 -0.14 0.24 0.20 -0.05 0.02 -0.00 0.01 39 1 0.08 -0.08 -0.27 0.15 0.24 -0.12 0.01 -0.00 0.00 40 1 -0.22 0.00 0.04 0.02 0.31 0.08 -0.00 0.01 0.00 41 1 0.11 0.08 0.01 -0.13 -0.06 -0.00 0.01 0.04 0.04 42 1 0.05 0.21 0.11 -0.04 -0.23 -0.14 0.12 0.09 0.04 43 1 0.02 0.10 0.11 0.01 -0.09 -0.12 0.02 0.04 -0.07 44 1 -0.00 0.02 0.06 0.01 -0.00 -0.08 0.02 -0.04 -0.05 45 1 0.05 -0.06 -0.02 -0.10 0.13 0.07 -0.02 0.01 -0.01 46 1 -0.02 -0.05 0.01 0.03 0.05 -0.00 -0.00 0.02 0.06 47 1 -0.01 0.02 0.08 0.02 -0.02 -0.08 -0.01 0.01 0.05 48 1 -0.05 -0.15 -0.07 0.05 0.17 0.08 -0.01 -0.06 -0.01 43 44 45 A A A Frequencies -- 622.9731 634.8141 648.6925 Red. masses -- 3.9723 5.7266 4.1960 Frc consts -- 0.9083 1.3597 1.0403 IR Inten -- 1.5901 2.7741 6.9130 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.02 0.01 0.17 -0.05 -0.03 -0.02 0.01 0.03 2 9 0.01 -0.00 -0.00 0.00 -0.02 0.06 -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 0.02 -0.01 -0.01 0.02 -0.03 -0.04 0.07 -0.11 -0.09 7 7 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.06 0.07 0.07 8 7 0.07 -0.04 -0.01 -0.17 0.09 -0.03 -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 -0.02 0.03 -0.03 -0.04 0.07 -0.12 -0.10 12 6 -0.04 0.04 0.06 -0.05 0.04 0.10 -0.03 0.09 0.07 13 6 -0.03 -0.00 0.02 0.01 -0.06 0.13 0.05 0.08 -0.03 14 6 0.10 -0.07 0.03 -0.12 0.04 -0.07 0.15 0.06 -0.07 15 6 0.00 -0.06 -0.08 -0.01 -0.02 -0.04 0.01 0.00 0.00 16 6 0.16 0.26 0.12 -0.16 0.15 -0.04 0.02 -0.08 -0.07 17 6 0.06 0.06 -0.03 -0.05 0.01 0.07 -0.01 -0.02 0.01 18 6 -0.02 -0.19 -0.09 -0.09 -0.08 -0.04 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 0.06 0.02 0.02 0.00 0.01 0.01 -0.01 -0.02 21 6 -0.03 0.07 0.00 0.06 -0.01 0.05 0.04 -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 -0.01 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 0.04 0.03 0.00 0.02 -0.01 -0.00 -0.06 26 6 -0.04 -0.05 0.01 -0.11 -0.05 0.08 -0.01 -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 0.04 0.07 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 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 32 1 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 33 1 0.04 -0.05 -0.04 0.10 -0.10 -0.12 0.23 -0.37 -0.33 34 1 0.13 0.29 0.19 0.30 0.10 0.09 -0.08 0.08 0.06 35 1 0.07 -0.12 -0.01 -0.01 0.13 -0.22 0.13 0.04 -0.06 36 1 0.23 0.41 0.14 -0.12 0.27 0.09 -0.05 -0.20 -0.05 37 1 -0.10 -0.09 0.01 0.03 -0.08 0.06 0.06 0.01 -0.02 38 1 -0.12 -0.19 -0.07 0.04 -0.12 0.05 0.03 0.07 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 0.02 0.00 -0.05 0.02 0.02 0.03 -0.05 41 1 -0.05 -0.05 -0.03 -0.17 -0.03 -0.01 -0.02 -0.17 -0.05 42 1 -0.09 -0.13 -0.07 0.00 -0.23 -0.18 -0.19 -0.30 -0.05 43 1 0.01 -0.02 0.01 0.12 -0.02 -0.07 -0.02 0.09 0.02 44 1 -0.04 0.05 0.09 -0.00 0.01 -0.12 -0.08 0.05 0.15 45 1 0.00 0.05 0.06 -0.18 0.24 0.14 0.01 -0.03 0.04 46 1 -0.07 -0.20 -0.26 0.05 0.10 0.07 -0.07 -0.11 -0.00 47 1 -0.08 0.05 -0.12 0.04 -0.11 -0.05 -0.05 0.16 0.21 48 1 -0.05 0.13 -0.02 0.03 -0.10 -0.06 -0.10 -0.15 -0.04 46 47 48 A A A Frequencies -- 660.3989 666.8716 690.5695 Red. masses -- 6.7254 3.8686 3.6015 Frc consts -- 1.7281 1.0136 1.0119 IR Inten -- 5.3623 23.7288 28.6884 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 0.01 -0.00 0.00 5 7 -0.06 0.08 0.08 0.11 -0.12 -0.12 -0.05 0.06 0.05 6 7 0.05 -0.04 -0.05 -0.08 0.04 0.06 0.11 -0.15 -0.14 7 7 -0.02 0.06 0.04 0.01 -0.11 -0.07 0.12 -0.16 -0.15 8 7 -0.03 0.03 0.04 -0.03 -0.00 0.01 0.00 0.01 0.00 9 7 -0.03 0.01 0.04 -0.01 0.01 0.00 0.00 -0.00 -0.00 10 6 0.01 0.01 -0.00 -0.05 -0.02 0.02 -0.11 0.18 0.16 11 6 0.05 -0.06 -0.05 -0.10 0.09 0.07 -0.03 0.07 0.06 12 6 -0.03 -0.03 -0.02 0.08 0.12 0.07 -0.03 -0.02 0.01 13 6 0.01 -0.01 -0.03 0.03 0.09 0.04 0.00 -0.01 -0.01 14 6 -0.04 0.00 0.00 0.14 0.06 -0.08 -0.02 -0.01 0.01 15 6 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.00 0.01 16 6 -0.05 -0.06 -0.01 0.00 -0.05 -0.07 -0.01 -0.00 0.01 17 6 -0.03 0.01 0.03 -0.03 -0.01 0.03 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 0.14 -0.05 -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 0.15 -0.02 -0.06 0.02 -0.01 0.00 0.00 0.00 22 6 -0.10 0.08 -0.25 -0.02 0.02 -0.05 -0.00 -0.00 0.00 23 6 0.05 -0.01 -0.06 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 -0.08 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 -0.04 -0.04 -0.02 0.02 -0.01 0.00 28 6 -0.01 -0.03 -0.00 0.07 0.13 0.04 -0.00 -0.01 0.00 29 6 -0.01 0.01 0.03 -0.02 -0.06 -0.03 -0.01 0.01 0.02 30 6 -0.04 0.01 -0.01 0.05 0.04 0.03 -0.03 0.02 -0.01 31 6 -0.00 0.02 -0.01 -0.03 -0.08 -0.02 0.00 0.01 -0.01 32 1 0.03 -0.01 -0.02 -0.09 0.05 0.06 -0.35 0.55 0.50 33 1 0.17 -0.22 -0.20 -0.30 0.31 0.31 -0.11 0.22 0.18 34 1 -0.04 -0.08 -0.04 0.01 0.11 0.06 0.00 -0.02 -0.01 35 1 -0.03 0.02 0.02 0.13 0.04 -0.10 -0.02 -0.00 0.01 36 1 -0.11 -0.03 -0.02 -0.08 -0.12 -0.03 0.01 0.02 0.01 37 1 -0.26 0.12 0.04 -0.05 0.04 0.01 0.00 -0.00 0.00 38 1 -0.05 0.05 -0.25 0.01 0.05 -0.05 -0.00 -0.01 0.00 39 1 0.23 -0.14 0.01 0.08 -0.01 0.02 -0.01 -0.01 -0.00 40 1 0.03 -0.06 0.30 0.02 -0.01 0.07 -0.00 0.00 -0.00 41 1 0.04 0.00 0.01 -0.09 -0.13 -0.05 0.03 -0.00 0.01 42 1 0.02 0.04 0.04 -0.13 -0.23 -0.09 -0.00 0.01 0.02 43 1 -0.04 0.01 -0.02 0.07 0.08 0.05 -0.03 0.01 -0.02 44 1 -0.06 -0.06 -0.01 0.11 0.19 0.09 -0.03 -0.03 -0.01 45 1 -0.05 -0.07 -0.03 0.13 0.16 0.08 -0.07 -0.03 0.01 46 1 0.02 0.06 0.06 -0.08 -0.14 -0.03 0.01 0.03 0.01 47 1 0.02 -0.03 -0.01 -0.05 0.16 0.20 0.01 -0.02 -0.03 48 1 0.03 -0.00 0.01 -0.11 -0.18 -0.06 0.02 0.03 0.01 49 50 51 A A A Frequencies -- 700.8647 709.6907 733.4486 Red. masses -- 5.6555 5.8211 1.8102 Frc consts -- 1.6368 1.7274 0.5737 IR Inten -- 12.4025 24.5649 17.2528 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 -0.02 -0.00 0.04 -0.05 0.00 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 -0.01 0.01 0.00 5 7 -0.03 0.03 0.03 -0.03 0.05 0.05 -0.00 0.01 0.00 6 7 0.03 -0.02 -0.02 0.03 -0.03 -0.02 0.00 -0.00 -0.00 7 7 0.01 -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 0.11 0.06 0.02 0.04 0.02 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 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 11 6 0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -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 0.06 0.07 -0.08 -0.00 0.00 -0.01 15 6 0.01 -0.02 -0.03 0.01 0.03 0.02 -0.00 0.01 0.01 16 6 0.08 0.22 0.07 0.04 -0.20 -0.10 0.00 -0.05 -0.01 17 6 -0.03 -0.06 -0.00 0.01 0.06 0.02 -0.03 -0.10 -0.04 18 6 0.08 0.27 0.11 -0.05 -0.15 -0.02 -0.01 -0.03 -0.00 19 6 0.02 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.03 0.00 20 6 0.03 0.06 0.01 -0.03 -0.06 -0.01 0.05 0.10 0.01 21 6 -0.07 -0.08 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.01 22 6 0.02 0.07 -0.02 -0.03 -0.05 -0.01 0.03 0.06 0.00 23 6 -0.05 -0.10 -0.01 0.04 0.09 0.01 -0.06 -0.12 -0.01 24 6 0.06 0.04 0.02 -0.04 -0.04 -0.02 0.03 0.06 0.01 25 6 -0.02 -0.10 0.00 0.03 0.07 -0.00 -0.03 -0.06 -0.01 26 6 -0.05 -0.02 0.05 -0.04 -0.02 0.05 0.01 0.02 0.00 27 6 -0.09 0.07 -0.01 -0.11 0.08 -0.02 -0.00 -0.00 -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 0.17 -0.13 0.04 0.25 -0.17 0.07 0.02 -0.01 0.01 31 6 0.03 0.01 0.08 0.03 -0.02 0.10 -0.01 -0.02 0.00 32 1 -0.02 0.06 0.04 -0.03 0.06 0.03 -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 0.09 -0.23 -0.12 -0.12 -0.03 -0.03 -0.02 35 1 0.04 -0.02 -0.07 0.03 0.06 0.01 -0.01 0.01 0.02 36 1 -0.13 -0.38 -0.13 0.01 0.01 0.01 0.22 0.81 0.29 37 1 -0.01 0.03 -0.03 0.01 0.04 -0.01 -0.10 -0.20 -0.02 38 1 0.13 0.30 0.01 -0.12 -0.21 -0.03 0.06 0.14 0.01 39 1 0.18 0.26 0.06 -0.12 -0.21 -0.04 0.09 0.17 0.03 40 1 0.03 -0.00 0.01 0.01 0.04 -0.01 -0.07 -0.15 -0.02 41 1 -0.05 0.12 -0.02 -0.07 0.11 -0.05 -0.01 -0.03 -0.02 42 1 0.09 0.05 -0.09 0.10 0.02 -0.13 0.01 -0.01 -0.01 43 1 0.14 -0.18 0.04 0.23 -0.20 0.08 0.04 0.02 0.01 44 1 -0.04 -0.07 0.01 -0.01 -0.07 0.03 0.01 -0.00 -0.00 45 1 0.02 -0.14 -0.08 0.10 -0.23 -0.17 0.02 -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 -0.02 0.00 0.11 0.21 0.01 0.01 0.03 48 1 -0.03 0.04 -0.02 -0.04 -0.21 -0.05 0.00 -0.03 -0.00 52 53 54 A A A Frequencies -- 736.5973 757.4105 765.5093 Red. masses -- 3.8491 4.9197 6.1598 Frc consts -- 1.2305 1.6628 2.1268 IR Inten -- 9.2664 34.4963 42.6137 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 0.00 -0.01 0.02 0.02 5 7 -0.02 -0.01 0.00 0.06 0.10 0.04 0.01 0.12 0.07 6 7 0.01 0.01 -0.01 -0.05 -0.08 0.01 -0.02 -0.07 -0.00 7 7 0.02 0.01 -0.00 -0.10 -0.06 0.01 -0.07 -0.05 0.00 8 7 0.04 -0.04 0.01 0.02 -0.03 0.01 -0.00 -0.00 0.00 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 -0.04 0.02 11 6 0.02 0.01 0.01 -0.07 -0.02 -0.05 -0.05 -0.02 -0.04 12 6 -0.02 -0.09 -0.04 0.28 0.21 0.01 0.29 0.02 -0.14 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 -0.01 0.03 15 6 -0.03 -0.01 -0.01 -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 -0.02 0.01 0.02 17 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.02 -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 0.01 0.01 -0.02 0.01 0.01 -0.00 0.01 21 6 -0.01 0.01 -0.00 -0.03 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 0.00 0.02 -0.00 -0.00 0.02 -0.01 -0.01 0.00 -0.01 24 6 -0.01 -0.00 -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 0.25 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 -0.01 0.01 29 6 -0.03 -0.10 -0.06 0.05 0.01 -0.06 -0.07 -0.02 0.12 30 6 0.06 0.05 0.02 0.04 -0.01 -0.05 -0.04 -0.00 0.10 31 6 -0.12 -0.22 -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 0.01 -0.01 -0.13 -0.14 -0.06 -0.04 -0.17 -0.10 34 1 -0.01 -0.05 -0.03 -0.00 -0.04 -0.02 -0.09 0.04 0.03 35 1 -0.15 0.00 0.07 -0.21 -0.04 0.10 -0.08 -0.04 0.03 36 1 -0.01 -0.12 -0.04 0.03 -0.02 0.00 0.01 -0.02 -0.00 37 1 -0.00 0.05 -0.02 -0.02 0.05 -0.02 -0.03 0.01 -0.01 38 1 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 39 1 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 40 1 0.00 0.04 -0.02 -0.02 0.05 -0.03 -0.02 0.01 -0.03 41 1 -0.23 -0.47 -0.19 0.24 0.02 -0.12 -0.44 0.04 0.25 42 1 0.02 -0.05 -0.04 0.10 -0.07 -0.08 -0.18 0.08 0.14 43 1 0.27 0.41 0.12 0.02 -0.08 -0.12 -0.04 0.05 0.19 44 1 -0.01 -0.11 -0.13 0.26 0.23 0.11 0.25 -0.02 -0.11 45 1 -0.10 -0.04 -0.03 0.33 0.16 -0.00 0.23 -0.01 -0.16 46 1 0.07 0.14 0.09 0.07 0.07 0.01 0.00 -0.03 -0.03 47 1 0.05 -0.17 -0.13 0.04 -0.29 -0.26 -0.00 -0.08 -0.07 48 1 0.09 0.00 -0.00 0.10 0.01 -0.03 0.01 -0.03 -0.03 55 56 57 A A A Frequencies -- 769.9262 778.5718 785.3484 Red. masses -- 2.4327 5.2656 3.6053 Frc consts -- 0.8496 1.8806 1.3101 IR Inten -- 40.1935 3.7764 9.8675 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 0.01 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 3 9 0.00 -0.00 -0.00 -0.02 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 0.00 0.00 8 7 0.01 -0.04 -0.02 0.03 0.03 -0.05 0.16 -0.07 0.02 9 7 -0.01 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 0.00 0.00 -0.00 12 6 0.01 0.00 0.00 0.08 0.01 -0.05 -0.03 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 -0.01 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 -0.13 -0.07 -0.06 0.09 -0.04 -0.08 0.05 0.01 18 6 0.02 0.16 0.04 -0.09 0.02 -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 -0.12 -0.04 -0.10 0.11 -0.10 -0.01 0.05 -0.02 21 6 0.05 0.03 -0.02 0.20 -0.09 -0.11 0.05 -0.03 -0.05 22 6 -0.01 -0.08 -0.03 0.17 -0.05 -0.09 0.04 0.01 -0.04 23 6 0.08 0.12 0.03 0.05 -0.08 0.06 -0.00 -0.04 0.02 24 6 -0.04 -0.07 0.03 -0.05 0.03 0.19 -0.01 0.02 0.05 25 6 0.02 0.03 0.05 -0.07 -0.00 0.22 -0.01 -0.01 0.05 26 6 -0.01 -0.00 0.00 0.05 0.05 0.01 -0.06 -0.05 0.00 27 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.02 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 0.02 -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 -0.02 -0.06 -0.03 0.00 0.03 0.01 34 1 0.01 0.01 0.01 -0.05 0.01 -0.01 0.09 -0.16 -0.04 35 1 -0.01 0.01 0.01 -0.01 -0.17 0.09 -0.14 0.23 0.08 36 1 0.18 0.71 0.25 -0.10 -0.24 -0.13 -0.12 -0.16 -0.05 37 1 0.21 0.27 0.05 0.21 -0.28 0.10 0.02 -0.12 -0.02 38 1 -0.03 -0.04 -0.04 0.04 -0.03 -0.12 -0.02 0.01 -0.05 39 1 -0.02 -0.02 0.02 -0.11 0.04 0.06 -0.03 -0.01 0.03 40 1 0.21 0.29 0.09 0.12 -0.23 0.25 0.02 -0.14 0.05 41 1 -0.01 0.01 0.01 -0.02 -0.11 -0.06 0.00 0.12 0.08 42 1 -0.00 -0.00 0.00 0.03 0.04 0.00 -0.04 -0.06 -0.01 43 1 -0.01 -0.00 0.00 0.07 0.08 0.03 -0.08 -0.09 -0.04 44 1 0.01 -0.00 -0.00 0.06 -0.00 0.00 -0.00 0.03 -0.01 45 1 0.00 0.01 0.00 0.11 -0.04 -0.06 -0.07 0.09 0.08 46 1 0.01 0.02 0.02 -0.03 -0.12 -0.19 0.11 0.29 0.36 47 1 0.01 -0.01 0.00 -0.05 0.04 -0.09 0.12 -0.24 -0.00 48 1 0.01 -0.01 -0.00 -0.04 0.27 0.12 0.15 -0.41 -0.18 58 59 60 A A A Frequencies -- 832.5261 845.3342 850.6525 Red. masses -- 1.5160 1.9410 2.1119 Frc consts -- 0.6191 0.8172 0.9004 IR Inten -- 48.9834 21.2953 7.4532 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.02 0.03 -0.06 -0.02 0.03 -0.07 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 -0.00 0.00 0.00 4 8 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 -0.00 -0.01 -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 0.00 -0.00 -0.00 -0.01 0.01 0.02 -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 0.01 0.00 -0.02 0.01 0.01 13 6 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 14 6 0.00 0.01 -0.01 -0.00 0.02 -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 -0.01 16 6 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.03 -0.00 0.02 17 6 -0.01 0.00 -0.01 0.07 -0.07 0.14 0.10 -0.08 0.15 18 6 -0.00 0.00 0.00 0.03 -0.05 0.01 0.05 -0.02 0.03 19 6 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 20 6 0.00 -0.00 0.00 0.02 0.05 0.00 -0.00 -0.02 -0.00 21 6 -0.00 0.00 0.00 -0.02 -0.10 -0.05 0.06 0.05 -0.03 22 6 -0.00 0.00 0.00 -0.02 -0.08 -0.06 0.05 0.06 -0.06 23 6 -0.00 -0.00 -0.00 0.03 0.02 0.01 0.01 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.03 0.05 0.04 -0.09 -0.03 0.03 25 6 0.00 -0.00 -0.00 -0.02 0.04 0.05 -0.07 -0.04 0.04 26 6 -0.02 -0.04 -0.01 -0.01 -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 0.00 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 -0.01 -0.00 0.00 -0.01 0.02 0.02 -0.03 0.05 0.05 34 1 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 35 1 0.01 0.02 -0.01 0.01 0.03 -0.02 0.01 0.04 -0.03 36 1 -0.02 0.01 -0.01 0.20 -0.08 0.21 0.21 -0.15 0.21 37 1 -0.01 -0.00 -0.00 0.33 0.50 0.07 -0.17 -0.42 -0.05 38 1 -0.00 -0.01 0.00 0.25 0.52 0.00 -0.25 -0.38 -0.13 39 1 0.01 -0.01 0.00 -0.18 -0.17 -0.05 0.11 0.41 0.02 40 1 -0.00 -0.00 -0.01 -0.12 -0.21 0.03 0.17 0.37 0.10 41 1 -0.06 -0.11 -0.04 -0.01 0.01 0.01 -0.01 0.02 0.01 42 1 0.32 0.57 0.20 0.01 0.02 0.01 0.00 0.02 0.02 43 1 0.31 0.57 0.20 0.02 0.02 0.01 0.02 0.01 0.01 44 1 -0.00 0.03 0.03 -0.02 0.01 0.02 -0.03 0.01 0.03 45 1 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 46 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.02 0.02 47 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 48 1 0.00 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 61 62 63 A A A Frequencies -- 859.5397 867.8818 874.6654 Red. masses -- 1.4828 1.7514 3.9481 Frc consts -- 0.6455 0.7772 1.7796 IR Inten -- 24.8786 41.3453 17.8415 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 -0.06 0.02 0.04 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.07 -0.02 -0.04 4 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.13 0.12 -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 0.01 0.02 8 7 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 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 0.03 -0.03 -0.07 12 6 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.15 -0.16 -0.03 13 6 0.01 0.01 -0.03 -0.00 -0.00 0.00 -0.04 -0.05 0.17 14 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.04 0.05 -0.04 15 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.04 16 6 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 -0.03 0.05 -0.02 0.00 -0.02 0.06 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 0.12 0.01 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 0.01 -0.02 -0.04 0.02 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 0.00 0.00 -0.00 -0.04 -0.09 -0.02 -0.00 -0.00 0.00 26 6 -0.00 0.01 -0.02 0.00 0.00 0.00 0.02 -0.06 0.14 27 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.06 -0.08 0.11 28 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 0.03 29 6 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.03 0.06 -0.13 30 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.07 0.07 -0.09 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 -0.08 0.07 0.11 33 1 -0.42 0.64 0.59 -0.01 0.01 0.01 -0.15 0.26 0.19 34 1 -0.02 0.01 0.02 -0.00 -0.01 -0.00 0.11 -0.06 -0.10 35 1 -0.01 -0.02 0.02 -0.01 -0.01 0.02 0.07 0.09 -0.07 36 1 -0.02 0.02 -0.03 -0.08 -0.03 -0.07 0.03 -0.04 0.07 37 1 0.00 0.01 0.00 0.12 0.23 0.03 -0.01 -0.02 -0.00 38 1 0.01 0.01 0.01 0.15 0.24 0.06 -0.02 -0.01 -0.01 39 1 -0.01 -0.03 -0.00 0.32 0.56 0.09 0.00 0.02 0.00 40 1 -0.01 -0.02 -0.01 0.27 0.51 0.05 0.00 0.01 0.00 41 1 -0.03 0.01 0.00 -0.00 -0.01 -0.00 0.14 -0.05 0.03 42 1 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.08 0.02 -0.14 43 1 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.15 0.07 0.05 44 1 -0.05 0.02 0.07 0.00 -0.00 -0.00 0.23 -0.25 -0.45 45 1 0.04 -0.04 -0.01 0.00 0.00 0.00 -0.17 0.16 0.03 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.08 0.03 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 0.12 0.17 48 1 0.01 0.04 0.02 0.00 0.01 0.00 -0.06 -0.21 -0.10 64 65 66 A A A Frequencies -- 894.5874 914.4973 921.2050 Red. masses -- 1.4079 1.5968 4.6500 Frc consts -- 0.6638 0.7868 2.3249 IR Inten -- 9.2846 26.4020 6.5391 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 -0.02 0.00 -0.00 -0.01 -0.00 0.01 5 7 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 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 -0.02 -0.00 0.03 0.15 0.03 -0.20 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 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 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 0.02 0.01 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.01 0.01 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 0.07 16 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.07 0.00 -0.07 17 6 0.00 0.00 -0.00 0.02 0.01 -0.05 -0.14 -0.07 0.31 18 6 0.00 0.00 -0.00 0.02 -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 0.01 -0.00 0.01 -0.06 0.03 -0.06 21 6 0.00 -0.00 -0.00 0.01 -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 0.01 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 0.01 0.01 0.11 -0.05 -0.05 25 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.02 -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 -0.12 -0.07 -0.03 -0.04 -0.04 28 6 0.00 -0.00 -0.00 0.05 0.07 0.02 0.02 0.03 0.00 29 6 0.00 -0.00 0.01 -0.02 -0.05 0.01 -0.00 -0.03 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 -0.43 0.65 0.58 -0.00 -0.02 0.01 0.00 -0.01 -0.00 33 1 0.06 -0.09 -0.08 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 -0.02 -0.00 0.03 -0.07 -0.17 -0.04 36 1 -0.00 0.00 -0.00 -0.02 0.03 -0.07 0.11 -0.17 0.46 37 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.10 38 1 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.03 -0.11 0.14 39 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.14 -0.10 0.04 40 1 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.06 -0.03 -0.06 41 1 -0.00 0.00 -0.00 0.43 0.78 0.25 0.17 0.31 0.08 42 1 -0.00 -0.00 0.01 0.09 0.17 0.08 0.03 0.07 0.05 43 1 0.01 -0.00 -0.01 -0.01 -0.07 -0.04 0.00 -0.05 -0.04 44 1 -0.00 0.01 0.01 0.03 -0.07 -0.12 0.02 -0.00 -0.02 45 1 -0.00 -0.00 0.00 -0.11 0.02 0.02 -0.01 0.03 0.02 46 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.06 -0.15 47 1 0.00 -0.00 -0.01 0.00 -0.04 -0.03 -0.05 0.05 -0.09 48 1 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.31 0.16 67 68 69 A A A Frequencies -- 936.2783 956.7181 972.2354 Red. masses -- 2.8193 1.3789 5.7676 Frc consts -- 1.4562 0.7436 3.2121 IR Inten -- 27.9709 3.2561 15.1832 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 0.10 6 7 -0.06 0.03 -0.07 0.00 -0.00 0.00 -0.14 -0.12 0.04 7 7 0.02 0.02 0.00 0.00 0.00 -0.00 0.18 0.30 -0.20 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 -0.21 -0.03 -0.13 11 6 0.01 0.01 -0.02 0.00 -0.00 0.01 0.15 -0.03 0.14 12 6 0.08 -0.10 0.14 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 13 6 0.04 -0.03 0.04 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 0.10 15 6 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 -0.02 -0.09 -0.06 16 6 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.02 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 -0.02 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 -0.12 0.00 0.00 0.01 -0.02 -0.04 0.00 27 6 0.02 0.10 -0.13 -0.02 -0.03 0.01 0.02 0.02 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 -0.30 -0.25 0.06 33 1 0.00 0.04 0.00 0.01 -0.00 0.01 -0.17 -0.35 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 0.11 0.16 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 -0.03 0.00 40 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 41 1 -0.11 -0.18 -0.26 0.09 0.16 0.08 -0.10 -0.17 0.01 42 1 -0.11 -0.16 0.11 -0.31 -0.56 -0.21 0.06 0.11 -0.01 43 1 0.23 0.09 -0.16 0.30 0.57 0.22 -0.10 -0.10 0.04 44 1 0.28 -0.09 -0.44 -0.04 -0.02 0.01 -0.01 0.01 0.06 45 1 -0.39 0.30 0.21 0.01 -0.05 -0.03 -0.03 -0.19 -0.07 46 1 0.01 0.02 0.02 0.00 -0.01 -0.02 0.02 -0.02 -0.02 47 1 0.01 -0.05 -0.02 -0.00 -0.02 -0.02 0.02 -0.16 -0.11 48 1 0.02 -0.04 -0.02 0.00 0.01 -0.00 0.04 -0.10 -0.07 70 71 72 A A A Frequencies -- 976.0644 980.6957 996.2011 Red. masses -- 3.5554 1.3384 1.3597 Frc consts -- 1.9957 0.7584 0.7950 IR Inten -- 3.1209 0.0835 0.4099 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 -0.05 -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 0.06 0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.04 -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 0.10 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 0.14 0.05 0.01 0.01 0.00 0.00 0.00 -0.00 14 6 0.05 0.14 0.18 0.00 0.01 0.01 -0.00 -0.00 -0.00 15 6 -0.05 -0.15 -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 -0.01 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 -0.02 -0.00 0.01 0.01 0.00 21 6 -0.01 -0.01 0.01 0.05 0.09 0.01 0.03 0.05 0.00 22 6 0.00 0.01 0.05 -0.05 -0.09 -0.01 -0.03 -0.05 -0.01 23 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 24 6 0.04 -0.01 -0.01 -0.02 -0.04 -0.01 0.05 0.09 0.01 25 6 0.00 -0.01 -0.01 0.02 0.04 0.00 -0.05 -0.10 -0.01 26 6 -0.02 -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 0.12 0.10 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.10 0.12 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.09 0.04 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 0.01 -0.01 -0.01 -0.00 36 1 0.05 -0.01 0.06 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 37 1 0.02 0.05 0.04 -0.28 -0.52 -0.05 -0.14 -0.26 -0.03 38 1 -0.01 -0.08 0.04 0.30 0.57 0.07 0.14 0.28 0.03 39 1 0.02 -0.06 -0.00 0.15 0.27 0.04 -0.28 -0.53 -0.08 40 1 0.04 0.02 -0.00 -0.15 -0.28 -0.04 0.29 0.57 0.07 41 1 -0.12 -0.20 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 42 1 0.07 0.10 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.06 -0.09 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 44 1 -0.19 -0.18 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 45 1 0.00 -0.15 -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 0.07 -0.35 -0.18 0.00 -0.01 -0.01 -0.00 0.00 -0.00 48 1 0.11 -0.27 -0.17 0.00 -0.01 -0.00 -0.00 0.01 0.01 73 74 75 A A A Frequencies -- 1005.2242 1017.5406 1031.9102 Red. masses -- 2.8188 2.1429 3.1067 Frc consts -- 1.6782 1.3073 1.9491 IR Inten -- 18.7373 4.4709 16.3452 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 0.05 -0.04 0.01 0.05 -0.04 0.00 0.03 -0.01 0.01 5 7 0.00 -0.04 0.02 -0.02 0.01 -0.03 -0.00 -0.01 0.03 6 7 -0.06 0.10 -0.14 0.04 -0.04 0.08 -0.05 0.07 -0.11 7 7 0.01 -0.03 0.05 -0.00 0.01 -0.02 0.01 -0.01 0.02 8 7 0.01 -0.00 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 -0.00 0.01 10 6 0.05 0.03 0.00 -0.01 -0.01 -0.00 0.03 0.02 -0.00 11 6 -0.01 -0.04 0.04 0.00 0.02 -0.02 -0.00 -0.07 0.07 12 6 0.01 -0.06 0.06 -0.02 -0.05 -0.08 0.02 0.03 -0.03 13 6 0.08 0.21 -0.06 -0.05 0.12 0.13 -0.08 -0.04 -0.00 14 6 -0.09 -0.02 -0.04 -0.08 0.05 -0.00 0.00 0.01 0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.04 0.03 0.02 -0.04 16 6 0.01 -0.00 -0.02 -0.03 -0.00 0.05 -0.02 -0.00 0.05 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 0.01 -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 0.11 -0.05 -0.12 22 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.09 0.02 0.17 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 0.13 -0.05 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.15 26 6 -0.05 -0.05 -0.03 -0.00 -0.03 0.00 0.01 0.02 0.01 27 6 0.03 -0.00 0.09 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 -0.01 29 6 -0.02 0.03 -0.09 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 0.00 -0.12 0.12 0.02 0.08 -0.07 -0.02 -0.11 0.11 33 1 0.02 -0.01 0.03 0.02 0.05 -0.02 -0.07 -0.14 0.10 34 1 -0.17 0.06 0.03 0.17 -0.08 -0.00 0.08 -0.03 0.00 35 1 -0.32 -0.36 -0.17 -0.28 -0.27 -0.17 -0.01 -0.00 0.02 36 1 -0.05 0.03 -0.03 -0.05 0.02 -0.02 0.10 -0.04 0.02 37 1 0.01 0.02 -0.01 0.00 0.00 -0.01 0.03 0.03 -0.38 38 1 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 -0.32 0.15 0.14 39 1 -0.00 0.03 0.01 -0.01 -0.01 0.00 0.06 0.03 -0.37 40 1 -0.02 -0.03 -0.00 0.01 0.02 0.00 -0.34 0.15 0.11 41 1 -0.16 -0.20 0.15 0.05 -0.03 -0.22 0.04 0.05 -0.02 42 1 -0.02 0.11 -0.07 0.01 -0.01 0.08 -0.02 -0.01 0.01 43 1 -0.11 -0.07 0.17 0.08 -0.01 -0.17 0.02 0.01 -0.02 44 1 0.14 -0.01 -0.20 -0.13 -0.16 0.00 0.05 0.12 0.09 45 1 -0.28 -0.03 0.03 0.07 -0.07 -0.07 0.08 -0.02 -0.04 46 1 -0.06 -0.19 -0.22 -0.16 -0.35 -0.14 -0.05 -0.06 0.05 47 1 -0.10 0.16 -0.03 -0.11 0.40 0.29 -0.00 0.13 0.17 48 1 -0.11 0.26 0.14 -0.24 -0.15 -0.08 -0.06 -0.19 -0.10 76 77 78 A A A Frequencies -- 1034.1184 1056.8093 1072.2501 Red. masses -- 3.2447 2.6278 2.5675 Frc consts -- 2.0444 1.7292 1.7392 IR Inten -- 58.6095 29.9125 72.4433 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 -0.04 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 6 7 0.08 -0.11 0.19 -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 0.01 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 0.00 -0.00 11 6 0.00 0.12 -0.13 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 0.11 0.08 -0.02 0.13 0.01 0.10 -0.00 0.09 0.05 14 6 -0.02 -0.03 -0.03 -0.03 -0.02 -0.05 -0.01 -0.07 -0.02 15 6 -0.04 -0.01 0.06 -0.04 -0.02 0.08 -0.03 0.03 0.01 16 6 0.04 0.00 -0.05 0.04 0.02 -0.10 0.14 0.01 -0.09 17 6 0.02 -0.00 -0.01 -0.01 -0.00 0.02 0.07 -0.00 -0.05 18 6 0.00 -0.01 0.02 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 0.00 -0.00 0.00 0.05 -0.03 0.05 -0.07 0.05 -0.07 21 6 0.08 -0.03 -0.08 0.03 -0.01 -0.03 -0.03 0.01 0.03 22 6 -0.06 0.02 0.09 -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 0.07 -0.03 -0.08 -0.02 0.01 -0.01 0.04 -0.02 0.00 25 6 -0.06 0.02 0.10 -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 0.03 27 6 0.01 0.00 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 0.00 -0.01 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 0.18 -0.18 -0.00 -0.03 0.05 -0.00 -0.01 0.01 33 1 0.13 0.26 -0.19 -0.07 -0.15 0.11 -0.01 -0.03 0.03 34 1 -0.13 0.05 -0.00 0.05 -0.03 -0.03 0.07 -0.07 -0.03 35 1 -0.05 -0.07 -0.03 0.04 0.02 -0.16 -0.15 -0.17 0.26 36 1 0.01 -0.00 -0.01 -0.24 0.10 -0.09 0.66 -0.28 0.23 37 1 0.02 0.03 -0.27 0.00 0.03 -0.13 0.01 -0.05 0.18 38 1 -0.22 0.10 0.06 -0.08 0.04 -0.04 0.06 -0.03 0.05 39 1 0.02 0.04 -0.24 -0.05 0.03 -0.07 0.07 -0.05 0.08 40 1 -0.25 0.10 0.07 -0.11 0.06 0.03 0.10 -0.06 -0.03 41 1 -0.09 -0.09 0.08 0.07 0.03 -0.33 0.05 -0.01 -0.17 42 1 0.00 0.04 -0.03 0.25 -0.16 0.08 0.07 -0.04 0.03 43 1 -0.05 -0.02 0.08 0.02 0.04 -0.19 0.02 0.01 -0.08 44 1 -0.04 -0.18 -0.18 -0.17 -0.09 0.11 -0.03 -0.06 -0.01 45 1 -0.20 0.06 0.08 0.24 -0.07 -0.08 0.03 -0.04 -0.04 46 1 0.06 0.09 -0.06 0.07 0.07 -0.12 0.02 0.13 0.13 47 1 -0.00 -0.15 -0.20 -0.01 -0.17 -0.26 0.03 -0.05 0.01 48 1 0.07 0.25 0.13 0.07 0.36 0.19 0.06 -0.03 -0.00 79 80 81 A A A Frequencies -- 1096.8830 1110.8785 1123.9776 Red. masses -- 3.1830 2.1477 1.9183 Frc consts -- 2.2563 1.5615 1.4279 IR Inten -- 44.1843 11.0586 2.9728 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 0.02 -0.01 0.04 6 7 -0.00 -0.01 0.01 -0.01 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 -0.03 0.02 13 6 0.19 -0.00 -0.07 -0.04 -0.07 -0.09 -0.10 0.07 -0.05 14 6 -0.05 -0.16 -0.08 -0.02 0.18 0.01 0.05 -0.05 0.08 15 6 0.00 0.14 -0.03 0.05 -0.10 0.03 -0.01 0.02 -0.04 16 6 -0.11 0.01 0.18 -0.01 -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 0.03 -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 0.01 29 6 0.04 -0.03 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 0.03 -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 0.01 -0.01 0.05 0.08 -0.06 0.06 0.11 -0.07 34 1 -0.22 0.10 -0.00 -0.04 0.03 0.01 -0.09 0.03 0.02 35 1 0.04 -0.09 -0.18 -0.01 0.13 -0.19 -0.08 -0.10 0.40 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 0.04 -0.13 38 1 0.03 -0.02 0.03 -0.02 0.01 0.01 0.07 -0.04 0.01 39 1 0.03 -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 -0.04 0.03 -0.10 0.03 0.08 -0.15 0.10 0.04 -0.26 42 1 0.43 -0.23 -0.00 0.43 -0.24 0.00 0.41 -0.23 0.00 43 1 -0.16 0.03 0.15 -0.17 0.03 0.19 -0.14 0.02 0.17 44 1 -0.04 -0.02 -0.02 0.11 0.14 0.01 0.15 0.15 0.00 45 1 -0.03 -0.02 0.03 -0.14 -0.06 0.01 -0.19 -0.14 -0.05 46 1 -0.06 0.12 0.29 -0.00 -0.26 -0.35 -0.01 0.08 0.17 47 1 0.06 0.15 0.29 -0.09 0.04 -0.18 0.04 -0.01 0.11 48 1 -0.04 -0.35 -0.17 -0.08 0.28 0.13 0.04 -0.19 -0.10 82 83 84 A A A Frequencies -- 1140.5679 1145.2071 1163.2438 Red. masses -- 1.4132 1.5359 2.0251 Frc consts -- 1.0831 1.1868 1.6145 IR Inten -- 14.3227 71.9356 35.5288 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 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.01 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 5 7 -0.00 0.00 -0.01 -0.03 0.02 -0.04 0.05 0.03 -0.01 6 7 0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.02 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 -0.09 8 7 -0.00 -0.01 0.04 -0.02 0.01 -0.01 0.01 -0.01 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 0.01 -0.01 0.11 -0.08 0.17 11 6 -0.00 -0.01 0.01 -0.00 -0.04 0.04 -0.08 0.03 -0.10 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 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.01 16 6 0.00 -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 0.01 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 -0.11 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 0.00 -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 -0.04 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 -0.03 -0.03 -0.48 0.52 33 1 -0.01 -0.02 0.01 -0.05 -0.09 0.06 -0.49 -0.35 0.04 34 1 0.03 -0.01 -0.00 0.14 -0.06 -0.01 0.03 -0.01 0.00 35 1 -0.00 0.02 -0.07 -0.06 -0.03 0.08 0.04 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 -0.00 0.00 0.00 -0.00 0.01 38 1 0.39 -0.22 0.15 -0.02 0.01 -0.01 0.00 -0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 -0.00 0.02 0.00 -0.00 0.00 40 1 0.46 -0.26 0.14 -0.04 0.02 -0.00 0.01 -0.00 -0.00 41 1 -0.03 -0.00 0.05 -0.26 0.01 0.40 -0.04 -0.00 0.05 42 1 -0.02 0.01 -0.00 0.33 -0.17 -0.06 -0.00 0.00 0.00 43 1 -0.00 -0.00 0.01 -0.34 -0.00 0.56 -0.03 0.00 0.05 44 1 -0.02 -0.02 -0.00 -0.10 -0.15 -0.03 -0.05 -0.04 0.01 45 1 0.03 0.03 0.01 0.15 0.17 0.06 -0.05 -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 0.00 -0.03 -0.01 0.06 0.05 0.01 -0.05 -0.04 48 1 -0.01 0.05 0.03 -0.03 -0.04 -0.02 0.03 0.03 0.02 85 86 87 A A A Frequencies -- 1170.9941 1186.3305 1200.0208 Red. masses -- 2.7164 2.3729 1.4468 Frc consts -- 2.1946 1.9676 1.2276 IR Inten -- 21.1375 148.2218 10.0219 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 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.04 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 0.01 6 7 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 7 7 0.01 0.02 -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 -0.01 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 -0.01 0.01 0.01 -0.00 -0.00 -0.00 13 6 0.15 -0.14 -0.11 0.03 -0.02 -0.03 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 0.02 0.00 -0.01 -0.00 0.00 0.00 16 6 0.08 0.01 -0.09 0.02 0.01 -0.02 -0.01 0.00 0.00 17 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.02 18 6 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.03 0.01 -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 -0.01 -0.05 22 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.02 -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 0.01 0.03 25 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.01 0.04 26 6 0.01 0.00 0.03 0.07 -0.05 0.05 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.03 -0.07 0.04 -0.01 0.00 -0.00 -0.00 28 6 -0.06 0.02 0.04 0.10 -0.03 -0.06 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.01 -0.03 -0.01 0.06 0.00 0.00 -0.00 30 6 0.01 -0.00 -0.01 -0.01 0.03 -0.07 -0.00 -0.00 0.00 31 6 -0.05 0.02 0.03 0.20 -0.08 -0.09 -0.01 0.00 0.00 32 1 0.01 -0.08 0.11 -0.02 -0.01 -0.00 -0.00 -0.01 0.00 33 1 -0.17 -0.16 0.04 0.08 0.10 -0.06 0.01 0.01 -0.01 34 1 -0.15 0.07 -0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 35 1 -0.25 -0.07 0.38 -0.02 0.01 0.11 0.02 0.01 -0.03 36 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.21 -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 0.53 -0.29 0.05 39 1 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.11 -0.13 0.49 40 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.29 0.15 0.01 41 1 0.09 0.01 -0.10 -0.39 0.04 0.53 0.01 -0.00 -0.01 42 1 -0.05 0.03 -0.01 -0.49 0.25 0.08 0.01 -0.01 -0.00 43 1 0.15 0.00 -0.25 0.03 0.03 -0.13 -0.00 -0.00 0.01 44 1 -0.11 -0.12 -0.05 0.05 0.11 0.04 0.01 0.02 0.01 45 1 0.07 0.15 0.10 -0.08 -0.21 -0.07 -0.01 -0.03 -0.01 46 1 -0.13 -0.33 -0.07 -0.03 -0.07 0.01 0.00 0.01 0.00 47 1 -0.04 0.30 0.23 -0.00 0.06 0.07 0.00 -0.01 -0.00 48 1 -0.20 -0.16 -0.09 -0.05 -0.05 -0.03 0.00 -0.00 -0.00 88 89 90 A A A Frequencies -- 1212.9406 1220.1880 1230.2937 Red. masses -- 2.1382 2.0725 2.1836 Frc consts -- 1.8534 1.8181 1.9474 IR Inten -- 37.5642 0.4337 1.5143 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 0.01 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 0.05 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 5 7 -0.07 0.05 -0.10 -0.02 0.02 -0.03 -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 0.01 0.01 0.01 0.00 0.01 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 0.04 -0.05 10 6 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.01 -0.07 0.06 -0.00 -0.02 0.01 -0.00 -0.00 0.00 12 6 0.04 -0.02 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 -0.03 0.01 0.00 -0.02 0.00 0.00 17 6 0.03 -0.02 0.02 -0.09 0.05 -0.05 -0.07 0.03 -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 -0.04 0.08 -0.05 0.10 0.08 -0.05 0.08 21 6 -0.01 0.01 -0.01 0.06 -0.03 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 0.00 -0.09 0.06 -0.06 0.16 -0.10 0.15 24 6 0.02 -0.01 0.02 -0.06 0.04 -0.05 -0.01 0.00 0.04 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 0.02 -0.01 0.01 0.00 -0.01 0.00 -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 0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 29 6 -0.03 -0.00 0.05 -0.01 -0.00 0.02 -0.00 -0.00 0.00 30 6 0.03 -0.01 -0.03 0.01 -0.00 -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 0.13 -0.10 0.02 0.05 -0.04 0.00 0.00 -0.00 33 1 -0.21 -0.27 0.13 -0.07 -0.08 0.04 -0.01 -0.01 0.00 34 1 -0.29 0.12 0.02 -0.12 0.06 0.02 -0.05 0.02 0.00 35 1 -0.03 -0.07 0.04 0.04 0.01 -0.02 0.04 0.02 -0.03 36 1 -0.19 0.09 -0.09 0.53 -0.25 0.26 0.42 -0.19 0.21 37 1 -0.02 0.02 -0.04 0.12 -0.08 0.17 -0.24 0.18 -0.52 38 1 0.12 -0.07 0.04 -0.25 0.15 -0.10 -0.05 0.03 -0.01 39 1 0.06 -0.05 0.14 -0.15 0.12 -0.30 -0.07 0.06 -0.17 40 1 -0.10 0.05 -0.02 0.31 -0.18 0.10 -0.40 0.22 -0.13 41 1 0.05 0.02 -0.15 0.04 0.01 -0.08 0.02 0.00 -0.04 42 1 -0.13 0.05 0.06 -0.04 0.02 0.02 -0.02 0.01 0.01 43 1 -0.02 -0.01 0.07 -0.02 -0.01 0.06 -0.02 -0.00 0.04 44 1 -0.09 -0.32 -0.25 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 45 1 0.15 0.46 0.21 0.03 0.12 0.05 0.01 0.02 0.01 46 1 0.03 0.06 0.01 0.01 0.03 0.03 -0.00 0.01 0.02 47 1 0.00 -0.05 -0.05 0.01 -0.02 0.01 0.01 -0.01 0.01 48 1 0.04 0.02 0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1233.6214 1258.6308 1267.2509 Red. masses -- 1.7113 2.7961 2.1153 Frc consts -- 1.5344 2.6098 2.0015 IR Inten -- 21.3526 2.1687 49.1512 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 0.00 0.00 0.05 -0.01 -0.04 0.02 -0.01 -0.00 3 9 0.00 -0.00 -0.00 -0.05 0.02 0.04 -0.06 0.02 0.03 4 8 0.00 0.00 -0.00 0.03 -0.01 -0.01 0.01 0.00 -0.01 5 7 -0.12 -0.05 -0.02 -0.05 0.01 -0.04 0.00 -0.00 0.00 6 7 0.10 0.05 0.02 0.02 -0.00 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 -0.05 0.07 -0.01 -0.02 0.02 -0.00 0.00 -0.00 12 6 0.07 0.04 0.00 0.03 -0.01 0.02 -0.01 0.01 -0.00 13 6 -0.01 -0.00 -0.01 -0.06 0.04 -0.08 0.03 -0.01 -0.03 14 6 0.00 -0.00 -0.00 0.05 0.03 -0.01 -0.02 -0.01 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 -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 0.00 -0.00 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -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 -0.01 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 0.04 -0.07 0.13 -0.11 0.02 0.11 27 6 -0.00 0.00 -0.00 0.03 -0.01 -0.02 0.03 -0.02 0.01 28 6 -0.00 0.00 0.01 0.12 -0.03 -0.12 0.19 -0.09 -0.04 29 6 -0.00 -0.00 0.01 0.02 0.01 -0.07 0.06 -0.02 -0.03 30 6 0.01 -0.00 -0.00 -0.12 0.07 -0.02 -0.04 0.04 -0.04 31 6 0.01 -0.00 -0.01 -0.08 -0.02 0.19 -0.05 0.03 -0.02 32 1 -0.18 -0.47 0.39 0.02 0.03 -0.02 -0.00 -0.00 0.00 33 1 0.54 0.45 -0.12 -0.05 -0.06 0.04 0.01 0.01 -0.00 34 1 -0.04 0.02 0.00 -0.19 0.08 0.00 -0.23 0.10 0.01 35 1 -0.01 -0.01 -0.00 -0.09 -0.15 0.03 0.04 0.08 0.00 36 1 0.00 -0.00 0.00 0.04 -0.01 0.02 -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 0.01 -0.01 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 -0.02 0.00 41 1 0.01 0.00 -0.02 -0.24 -0.02 0.44 0.32 -0.02 -0.47 42 1 -0.02 0.01 0.01 0.23 -0.09 -0.09 -0.39 0.22 -0.02 43 1 -0.01 -0.00 0.02 0.20 0.10 -0.59 -0.33 0.03 0.44 44 1 0.02 -0.03 -0.02 0.03 -0.05 -0.07 -0.00 0.01 0.01 45 1 0.08 0.13 0.03 -0.02 0.14 0.06 -0.00 -0.03 -0.01 46 1 0.00 0.01 0.01 0.03 0.06 0.01 -0.01 -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 -- 1299.4871 1308.3890 1319.7459 Red. masses -- 4.8728 2.9983 1.5390 Frc consts -- 4.8481 3.0241 1.5793 IR Inten -- 20.3623 41.9388 4.5137 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 0.18 -0.01 0.00 -0.01 11 6 0.00 0.00 -0.00 0.04 -0.01 0.05 -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 -0.02 0.01 0.01 0.01 0.01 0.01 -0.02 0.05 0.02 14 6 -0.00 -0.03 0.04 -0.02 -0.02 -0.01 -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 -0.00 0.01 19 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 -0.27 0.12 0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.03 21 6 -0.01 0.02 -0.16 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 0.03 0.13 0.00 -0.00 -0.00 0.02 -0.01 -0.03 24 6 0.04 -0.01 -0.12 -0.00 -0.00 0.00 0.00 -0.01 0.02 25 6 0.07 -0.03 -0.05 -0.00 0.00 0.00 -0.02 0.01 0.00 26 6 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.02 -0.01 27 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.03 -0.00 -0.05 28 6 -0.01 0.01 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 0.02 -0.03 0.05 32 1 0.01 0.01 -0.00 0.47 0.59 -0.32 -0.03 -0.04 0.02 33 1 0.00 0.01 -0.00 0.22 0.15 -0.01 -0.03 -0.02 0.01 34 1 -0.13 0.07 0.02 0.02 -0.01 -0.00 -0.19 0.09 0.02 35 1 0.08 0.07 -0.02 0.06 0.10 0.02 0.42 0.71 0.25 36 1 0.12 -0.01 -0.07 -0.00 -0.00 -0.00 0.01 -0.01 0.00 37 1 -0.07 0.08 -0.36 0.00 -0.00 0.01 -0.01 0.00 -0.00 38 1 0.07 -0.03 0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 39 1 0.16 -0.11 0.21 -0.00 0.00 -0.00 0.01 -0.01 0.03 40 1 0.52 -0.27 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 0.04 -0.00 -0.05 -0.00 -0.00 0.01 0.04 0.00 -0.06 44 1 0.01 0.03 0.02 0.17 0.20 0.07 0.09 0.14 0.08 45 1 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.00 0.08 0.02 46 1 -0.01 -0.01 0.05 -0.01 -0.03 -0.01 -0.03 -0.17 -0.08 47 1 0.01 0.02 0.04 -0.00 0.02 0.00 -0.04 0.14 0.00 48 1 -0.02 -0.02 -0.02 -0.02 0.01 0.01 -0.14 0.06 0.05 97 98 99 A A A Frequencies -- 1325.3557 1330.9614 1342.5795 Red. masses -- 2.6219 5.1203 2.5340 Frc consts -- 2.7135 5.3441 2.6912 IR Inten -- 9.3683 1.8216 3.0834 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 -0.02 5 7 -0.01 0.00 -0.01 -0.10 0.00 -0.07 0.17 0.03 0.08 6 7 0.01 0.00 0.01 0.04 -0.00 0.04 -0.04 0.02 -0.05 7 7 0.01 0.00 0.01 0.09 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 -0.00 -0.01 0.02 -0.03 -0.03 -0.04 0.03 11 6 -0.01 -0.00 -0.00 -0.07 -0.03 -0.02 0.12 0.04 0.05 12 6 0.01 -0.01 -0.00 0.04 -0.03 0.01 -0.07 -0.02 -0.03 13 6 -0.00 0.01 -0.00 -0.03 0.05 -0.00 -0.04 0.02 -0.00 14 6 -0.02 -0.02 -0.03 -0.03 -0.05 -0.04 -0.01 -0.01 -0.03 15 6 0.02 -0.01 0.01 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 0.01 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 0.01 -0.01 -0.01 0.03 19 6 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.01 -0.01 0.07 -0.01 0.00 0.01 0.01 -0.00 -0.03 21 6 -0.03 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 0.01 0.00 23 6 -0.15 0.05 0.20 0.02 -0.01 -0.03 -0.00 0.00 0.01 24 6 -0.01 0.02 -0.09 -0.00 -0.00 0.00 0.01 -0.01 0.01 25 6 0.13 -0.07 0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.01 0.00 0.20 -0.13 0.04 0.05 -0.03 0.01 27 6 -0.00 0.00 0.01 -0.11 -0.01 0.20 -0.02 -0.01 0.05 28 6 -0.00 0.00 -0.00 -0.07 0.11 -0.19 -0.02 0.03 -0.07 29 6 0.01 -0.00 -0.00 0.18 -0.11 0.01 0.04 -0.02 0.00 30 6 -0.00 0.00 0.00 -0.09 -0.01 0.17 -0.03 -0.00 0.06 31 6 -0.00 0.00 -0.00 -0.10 0.13 -0.20 -0.02 0.03 -0.05 32 1 -0.01 -0.01 0.00 -0.02 -0.03 0.01 -0.02 0.02 -0.02 33 1 -0.02 -0.02 0.00 -0.14 -0.10 0.00 0.18 0.08 0.05 34 1 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.31 0.14 0.01 35 1 0.08 0.19 0.17 0.20 0.37 0.27 0.09 0.18 0.17 36 1 -0.14 0.05 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.00 37 1 0.13 -0.12 0.37 -0.04 0.03 -0.11 0.03 -0.02 0.08 38 1 0.32 -0.17 0.00 -0.09 0.05 -0.01 0.09 -0.05 0.02 39 1 -0.12 0.13 -0.45 0.03 -0.03 0.11 -0.02 0.02 -0.08 40 1 -0.40 0.21 -0.07 0.11 -0.06 0.02 -0.06 0.03 -0.01 41 1 0.00 -0.00 -0.01 0.08 -0.01 -0.10 0.00 -0.01 0.02 42 1 -0.01 0.00 0.00 -0.18 0.09 0.03 0.02 -0.01 0.00 43 1 0.00 0.00 -0.00 0.03 -0.01 -0.02 0.04 -0.00 -0.07 44 1 0.04 0.05 0.02 0.27 0.31 0.09 -0.38 -0.47 -0.13 45 1 -0.02 -0.00 -0.00 -0.17 -0.07 -0.03 0.29 0.35 0.14 46 1 -0.00 -0.05 -0.05 -0.01 -0.08 -0.07 0.01 -0.03 -0.04 47 1 -0.02 0.04 -0.01 -0.03 0.08 -0.02 -0.02 0.05 -0.02 48 1 -0.04 0.03 0.02 -0.06 0.03 0.03 -0.03 0.03 0.02 100 101 102 A A A Frequencies -- 1347.8199 1376.4222 1383.0272 Red. masses -- 1.9945 1.5434 1.3933 Frc consts -- 2.1348 1.7227 1.5702 IR Inten -- 4.7102 22.5633 11.6625 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 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.03 -0.01 -0.01 -0.01 -0.01 -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 0.03 0.01 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 0.01 0.01 -0.01 0.00 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 0.01 -0.00 -0.00 0.03 0.06 0.03 -0.06 -0.11 -0.06 13 6 -0.00 -0.00 0.01 -0.00 -0.01 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 -0.05 15 6 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 0.01 0.02 16 6 0.01 -0.00 -0.01 -0.05 -0.01 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 0.00 -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 0.02 -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 -0.01 27 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.01 0.01 -0.01 0.01 -0.01 0.03 0.00 -0.01 0.03 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.02 0.01 -0.01 0.01 32 1 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.06 0.05 33 1 -0.03 -0.01 -0.01 -0.02 -0.02 0.00 0.06 0.07 -0.04 34 1 -0.08 0.04 0.01 0.26 -0.11 -0.01 0.00 0.00 -0.00 35 1 0.04 -0.07 -0.27 -0.23 -0.03 0.75 -0.22 -0.19 0.27 36 1 0.14 -0.05 0.01 0.06 -0.02 0.01 0.02 -0.00 0.00 37 1 0.13 -0.12 0.41 0.01 -0.01 0.03 0.00 -0.00 -0.00 38 1 0.48 -0.27 0.09 0.09 -0.05 0.01 0.01 -0.01 0.00 39 1 -0.10 0.11 -0.39 -0.01 0.02 -0.07 -0.00 0.00 -0.02 40 1 -0.26 0.15 -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 0.01 -0.01 0.00 -0.05 0.03 -0.00 -0.07 0.04 -0.00 43 1 0.01 -0.00 -0.00 -0.03 0.00 0.03 -0.03 0.01 0.02 44 1 0.07 0.10 0.04 -0.10 -0.21 -0.17 0.24 0.47 0.32 45 1 -0.04 -0.03 -0.02 -0.07 -0.28 -0.09 0.23 0.54 0.19 46 1 -0.01 0.03 0.07 0.04 -0.03 -0.17 0.00 -0.02 -0.10 47 1 0.02 -0.03 0.04 -0.05 0.03 -0.13 0.00 -0.04 -0.09 48 1 0.01 -0.03 -0.03 -0.00 -0.01 0.04 0.03 -0.06 -0.00 103 104 105 A A A Frequencies -- 1391.3310 1408.1014 1426.1619 Red. masses -- 3.1723 1.2123 2.1696 Frc consts -- 3.6181 1.4163 2.5999 IR Inten -- 18.1552 7.7384 8.1192 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 0.04 -0.01 6 7 0.13 0.12 -0.04 0.01 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.12 -0.04 -0.04 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 8 7 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.15 -0.17 0.08 -0.01 -0.01 0.00 0.02 0.03 -0.02 11 6 0.20 0.03 0.10 0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.06 0.02 -0.01 -0.01 -0.00 -0.02 -0.02 0.03 13 6 0.03 0.01 -0.02 0.01 -0.01 0.01 -0.03 0.07 -0.09 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 0.01 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 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 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.09 -0.03 -0.07 27 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.09 0.05 0.01 28 6 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.03 -0.06 0.13 29 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.07 -0.02 -0.07 30 6 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.07 0.04 -0.01 31 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.03 0.10 32 1 -0.01 0.23 -0.28 -0.00 0.01 -0.01 -0.01 -0.07 0.07 33 1 -0.21 -0.38 0.27 -0.01 -0.01 0.01 0.10 0.08 -0.02 34 1 0.24 -0.11 -0.01 -0.03 0.00 -0.00 0.62 -0.29 -0.02 35 1 -0.01 -0.03 -0.04 -0.05 -0.02 0.12 0.22 0.21 -0.19 36 1 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 38 1 0.02 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.01 39 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.06 40 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -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 -0.29 0.18 -0.06 43 1 -0.03 0.01 0.03 -0.01 -0.00 0.01 -0.04 0.05 -0.09 44 1 0.25 0.36 0.17 0.03 0.06 0.03 -0.03 -0.11 -0.16 45 1 -0.29 -0.12 -0.03 -0.00 0.01 0.01 0.11 0.10 0.07 46 1 -0.04 -0.04 -0.02 0.24 0.36 0.37 -0.02 -0.02 0.10 47 1 0.03 -0.05 -0.03 -0.20 0.39 0.37 0.01 0.01 0.02 48 1 -0.01 -0.06 -0.02 0.01 0.53 0.13 -0.07 0.04 0.00 106 107 108 A A A Frequencies -- 1437.9676 1450.6046 1471.7754 Red. masses -- 2.9952 2.5818 2.1499 Frc consts -- 3.6490 3.2008 2.7438 IR Inten -- 19.3620 63.1660 94.8493 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 -0.03 -0.00 0.04 5 7 0.00 -0.00 0.00 0.08 0.13 -0.07 -0.07 -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 -0.03 0.04 0.00 0.02 8 7 -0.00 0.01 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.02 0.03 -0.02 -0.03 -0.04 0.02 11 6 -0.00 -0.00 -0.00 -0.02 -0.08 0.07 0.01 0.08 -0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 0.04 0.01 -0.04 13 6 -0.01 0.00 0.00 0.03 0.03 -0.10 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 -0.03 0.10 -0.01 -0.00 0.02 -0.02 0.00 0.01 19 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.05 -0.01 -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 0.00 -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 -0.02 -0.10 0.01 0.11 -0.05 0.00 0.07 27 6 -0.02 0.01 -0.00 0.07 -0.04 0.01 0.03 -0.02 0.01 28 6 0.00 -0.01 0.03 0.00 0.04 -0.12 0.01 0.02 -0.07 29 6 0.02 -0.00 -0.02 -0.07 0.02 0.06 -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 0.02 0.00 0.02 -0.07 0.00 0.01 -0.03 32 1 0.00 -0.00 0.00 -0.03 -0.11 0.11 0.03 0.11 -0.10 33 1 0.00 0.00 -0.00 0.18 0.10 0.02 -0.16 -0.07 -0.04 34 1 0.02 -0.01 0.00 0.52 -0.23 -0.02 0.56 -0.26 -0.02 35 1 0.01 0.01 0.01 0.03 0.03 -0.01 0.08 0.08 -0.04 36 1 0.10 -0.05 0.06 0.02 -0.01 0.00 0.00 0.00 -0.02 37 1 0.05 -0.09 0.50 0.01 -0.01 0.04 -0.00 -0.00 0.01 38 1 -0.33 0.17 0.09 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 0.04 -0.09 0.48 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 -0.34 0.17 0.07 -0.03 0.02 0.01 -0.03 0.02 0.00 41 1 -0.00 0.01 -0.04 0.03 -0.05 0.10 0.03 -0.03 0.02 42 1 -0.07 0.05 -0.02 0.24 -0.15 0.05 0.12 -0.07 0.03 43 1 -0.01 0.01 -0.02 0.03 -0.04 0.06 0.01 -0.02 0.03 44 1 -0.01 -0.02 -0.01 0.27 0.22 -0.37 -0.20 -0.19 0.18 45 1 -0.01 -0.01 -0.00 0.24 -0.21 0.03 0.10 0.52 0.13 46 1 0.01 0.01 0.01 0.00 0.00 0.04 -0.01 0.01 0.11 47 1 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.03 48 1 -0.01 0.00 0.00 -0.03 0.03 0.01 -0.11 0.05 0.01 109 110 111 A A A Frequencies -- 1487.5040 1490.4407 1494.2157 Red. masses -- 1.2971 1.1172 1.1276 Frc consts -- 1.6910 1.4622 1.4833 IR Inten -- 7.6896 4.2997 16.1852 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.04 -0.06 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.03 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 0.02 -0.02 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 -0.03 -0.04 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 11 6 -0.00 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 -0.01 0.00 0.02 -0.00 0.00 -0.01 0.00 0.01 -0.01 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 0.03 -0.02 0.03 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 18 6 0.01 -0.00 -0.00 0.04 -0.01 0.01 -0.04 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 -0.01 0.01 -0.01 0.00 -0.01 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 25 6 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 26 6 0.00 0.01 -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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.02 -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 0.09 -0.09 -0.00 -0.01 0.01 0.00 0.01 -0.01 33 1 -0.07 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.08 0.05 0.01 0.05 -0.01 0.00 0.04 -0.02 -0.00 35 1 -0.01 -0.00 0.02 -0.03 0.04 0.12 0.05 0.08 -0.07 36 1 0.01 -0.01 0.01 0.03 -0.02 0.04 -0.03 0.02 -0.04 37 1 0.00 -0.00 0.01 0.02 -0.01 0.04 -0.02 0.01 -0.03 38 1 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.05 0.03 -0.01 39 1 0.01 -0.00 0.01 0.02 -0.02 0.03 -0.02 0.02 -0.04 40 1 0.02 -0.01 0.00 0.05 -0.03 0.01 -0.06 0.03 -0.01 41 1 0.01 0.00 -0.04 -0.01 0.00 0.01 -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 0.01 -0.05 -0.01 -0.00 0.03 -0.00 0.00 0.00 44 1 0.26 0.17 -0.56 -0.04 -0.04 0.07 -0.00 -0.01 -0.01 45 1 0.69 -0.17 0.05 -0.08 0.05 0.00 0.01 0.02 0.01 46 1 -0.04 -0.05 -0.01 -0.31 -0.38 0.04 0.18 0.13 -0.55 47 1 0.04 -0.05 0.06 0.34 -0.36 0.47 -0.08 0.19 0.36 48 1 0.05 0.03 0.01 0.32 0.35 0.07 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1499.8653 1508.9448 1534.2820 Red. masses -- 2.6494 2.9955 6.2335 Frc consts -- 3.5116 4.0185 8.6455 IR Inten -- 5.3010 232.5590 42.8714 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 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 5 7 -0.00 -0.00 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 -0.01 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 8 7 0.04 -0.03 0.04 0.00 0.00 -0.00 -0.24 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 -0.02 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 -0.02 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 -0.07 0.06 -0.12 -0.00 0.00 0.00 0.28 -0.20 0.32 17 6 -0.17 0.05 0.01 0.00 0.00 -0.00 -0.14 0.04 0.01 18 6 0.21 -0.08 0.02 -0.00 -0.00 0.00 0.15 -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 -0.04 0.01 21 6 0.00 0.01 -0.07 0.00 -0.00 0.00 0.01 -0.00 0.00 22 6 -0.05 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 -0.01 0.14 24 6 0.03 -0.01 -0.07 -0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.11 0.06 -0.01 0.00 -0.00 0.00 -0.11 0.05 0.03 26 6 -0.00 0.00 0.01 -0.10 0.10 -0.12 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 -0.02 0.14 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.13 -0.05 -0.06 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 0.04 -0.04 33 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.03 0.04 -0.02 34 1 0.12 -0.05 0.00 0.07 -0.03 0.00 -0.07 0.05 -0.00 35 1 0.01 0.00 0.06 -0.05 -0.04 0.05 0.08 0.06 -0.37 36 1 0.14 -0.11 0.19 0.00 -0.00 -0.00 -0.01 -0.03 0.09 37 1 0.09 -0.08 0.18 0.00 -0.00 0.00 0.03 -0.03 0.05 38 1 0.25 -0.14 0.06 -0.00 -0.00 0.00 0.17 -0.09 -0.00 39 1 0.13 -0.10 0.21 -0.00 0.00 -0.00 0.15 -0.12 0.26 40 1 0.32 -0.17 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 0.34 -0.14 -0.12 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 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 -0.05 45 1 -0.04 0.08 0.02 -0.14 0.01 -0.02 0.03 -0.08 -0.02 46 1 0.22 0.22 -0.31 -0.02 -0.03 0.00 -0.07 -0.06 0.16 47 1 -0.19 0.25 -0.08 0.03 -0.02 0.06 0.07 -0.09 0.09 48 1 0.14 -0.29 -0.07 0.04 0.04 0.01 -0.03 0.21 0.05 115 116 117 A A A Frequencies -- 1539.8935 1553.2762 1592.6742 Red. masses -- 3.7984 3.5184 6.7895 Frc consts -- 5.3068 5.0014 10.1470 IR Inten -- 90.8623 12.1831 0.4036 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 -0.15 -0.11 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.01 -0.01 -0.03 0.02 -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 0.13 0.20 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.25 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 0.02 -0.01 0.02 0.01 -0.00 -0.00 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 0.01 0.02 20 6 0.00 -0.00 -0.00 -0.13 0.09 -0.14 -0.24 0.08 0.28 21 6 0.00 -0.00 0.00 -0.00 -0.02 0.14 0.07 -0.01 -0.22 22 6 -0.00 0.00 -0.00 0.15 -0.07 -0.03 -0.20 0.09 0.10 23 6 -0.00 -0.00 0.01 -0.13 0.08 -0.05 0.19 -0.06 -0.25 24 6 0.00 0.00 -0.01 0.03 -0.03 0.11 -0.05 -0.00 0.23 25 6 -0.00 0.00 0.00 0.06 -0.03 -0.02 0.20 -0.09 -0.12 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 -0.09 -0.41 0.39 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.36 -0.42 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 -0.03 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 -0.03 0.07 37 1 0.00 -0.00 -0.00 -0.21 0.15 -0.44 0.22 -0.14 0.17 38 1 0.01 -0.00 -0.00 -0.38 0.22 -0.12 0.25 -0.16 0.18 39 1 0.01 -0.01 0.01 -0.12 0.11 -0.35 -0.22 0.14 -0.23 40 1 0.01 -0.01 0.00 -0.27 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 0.15 -0.03 0.02 -0.00 0.01 0.00 0.01 -0.01 -0.00 46 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1624.3090 1645.2975 1659.6596 Red. masses -- 6.9274 5.6772 8.1071 Frc consts -- 10.7685 9.0547 13.1569 IR Inten -- 18.3107 83.2017 2.6165 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 -0.11 0.24 -0.00 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.23 0.14 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.12 -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 0.09 -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 0.14 -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 0.05 -0.09 0.16 30 6 -0.21 0.08 0.12 0.00 0.00 -0.00 0.08 0.07 -0.32 31 6 0.17 -0.11 0.04 -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 0.07 -0.39 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.17 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.04 -0.07 0.37 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.17 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 -0.23 -0.00 0.00 0.00 -0.28 0.06 0.27 44 1 0.00 0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2323.7680 3045.2318 3086.3435 Red. masses -- 12.6798 1.0344 1.0835 Frc consts -- 40.3411 5.6520 6.0811 IR Inten -- 172.0523 23.8252 0.5586 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 0.00 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 0.53 -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 0.00 -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 -0.00 0.00 0.75 -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 -0.14 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 -0.42 0.30 -0.09 -0.14 0.10 -0.03 47 1 -0.00 -0.00 -0.00 0.53 0.33 -0.12 -0.08 -0.06 0.02 48 1 -0.00 0.00 -0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3094.8606 3111.7214 3126.3638 Red. masses -- 1.0601 1.1021 1.1026 Frc consts -- 5.9822 6.2874 6.3497 IR Inten -- 12.2884 29.8574 15.8399 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 -0.03 -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 -0.04 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 0.01 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 -0.16 0.12 -0.04 0.07 -0.05 0.02 0.16 -0.12 0.04 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 0.42 -0.20 0.01 -0.01 0.00 -0.00 0.00 -0.00 45 1 -0.07 -0.20 0.61 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 0.64 -0.46 0.12 47 1 0.03 0.02 -0.01 0.61 0.39 -0.13 0.14 0.11 -0.05 48 1 -0.00 -0.00 0.01 -0.02 0.18 -0.60 -0.01 -0.15 0.51 127 128 129 A A A Frequencies -- 3147.5275 3186.1243 3194.4229 Red. masses -- 1.1068 1.0884 1.0900 Frc consts -- 6.4602 6.5098 6.5533 IR Inten -- 3.1409 5.3977 1.7854 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 -0.03 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 -0.04 -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 -0.07 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 -0.01 -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 0.70 -0.35 -0.34 -0.04 0.02 0.02 38 1 -0.00 0.00 0.00 -0.09 -0.02 0.50 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.00 0.05 -0.02 -0.02 0.76 -0.36 -0.35 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.39 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 0.50 -0.38 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.09 -0.23 0.71 -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 -- 3199.8814 3202.4653 3212.4841 Red. masses -- 1.0895 1.0953 1.0962 Frc consts -- 6.5728 6.6182 6.6653 IR Inten -- 1.5275 4.7406 0.0903 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 0.00 -0.08 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 0.01 0.00 -0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.42 0.21 0.20 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.14 -0.03 0.84 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.07 0.00 0.00 -0.01 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 -0.54 -0.00 -0.00 0.00 -0.09 -0.22 0.78 43 1 0.60 -0.45 0.34 -0.00 0.00 -0.00 0.41 -0.31 0.23 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 -- 3212.7314 3230.7410 3248.3569 Red. masses -- 1.0939 1.0911 1.0966 Frc consts -- 6.6525 6.7102 6.8175 IR Inten -- 1.0101 10.8915 3.2713 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 -0.02 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 0.00 -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 0.83 0.11 0.49 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.14 -0.08 0.18 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 0.03 -0.01 -0.01 -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 -0.33 0.15 0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.16 -0.04 0.90 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 0.72 -0.54 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 -0.01 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 -- 3257.0253 3257.8820 3598.8253 Red. masses -- 1.1003 1.0950 1.0674 Frc consts -- 6.8768 6.8477 8.1450 IR Inten -- 0.9645 5.4332 620.7235 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 -0.05 0.03 -0.07 -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 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 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 -0.20 -0.03 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.55 -0.30 0.73 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 -0.12 -0.47 0.87 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 -0.50 -0.17 0.84 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -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 -0.01 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 -- 7975.02758******************** X 0.07976 0.96529 -0.24872 Y -0.51673 0.25341 0.81778 Z 0.85242 0.06330 0.51901 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01086 0.00339 0.00311 Rotational constants (GHZ): 0.22630 0.07065 0.06485 Zero-point vibrational energy 933915.2 (Joules/Mol) 223.21108 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.49 30.44 35.22 47.66 49.67 (Kelvin) 66.60 83.97 94.84 110.68 123.66 152.74 204.35 214.56 226.06 244.59 266.62 290.94 311.54 322.81 361.63 392.01 406.15 409.61 417.98 449.77 486.79 542.20 556.89 568.38 581.52 586.49 625.98 667.30 676.84 694.07 769.96 777.12 816.96 821.25 825.56 836.97 854.63 896.32 913.36 933.32 950.17 959.48 993.58 1008.39 1021.09 1055.27 1059.80 1089.74 1101.40 1107.75 1120.19 1129.94 1197.82 1216.25 1223.90 1236.69 1248.69 1258.45 1287.11 1315.76 1325.41 1347.10 1376.50 1398.83 1404.34 1411.00 1433.31 1446.29 1464.01 1484.69 1487.87 1520.51 1542.73 1578.17 1598.31 1617.15 1641.02 1647.70 1673.65 1684.80 1706.86 1726.56 1745.15 1755.58 1770.12 1774.91 1810.89 1823.29 1869.67 1882.48 1898.82 1906.89 1914.96 1931.67 1939.21 1980.36 1989.87 2001.81 2025.94 2051.93 2068.91 2087.10 2117.56 2140.19 2144.41 2149.84 2157.97 2171.03 2207.49 2215.56 2234.82 2291.50 2337.02 2367.22 2387.88 3343.38 4381.41 4440.56 4452.81 4477.07 4498.14 4528.59 4584.12 4596.06 4603.92 4607.63 4622.05 4622.40 4648.32 4673.66 4686.13 4687.37 5177.91 Zero-point correction= 0.355709 (Hartree/Particle) Thermal correction to Energy= 0.382415 Thermal correction to Enthalpy= 0.383359 Thermal correction to Gibbs Free Energy= 0.294996 Sum of electronic and zero-point Energies= -1795.460430 Sum of electronic and thermal Energies= -1795.433724 Sum of electronic and thermal Enthalpies= -1795.432780 Sum of electronic and thermal Free Energies= -1795.521144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 239.969 102.222 185.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.981 Vibrational 238.191 96.260 104.881 Vibration 1 0.593 1.986 7.308 Vibration 2 0.593 1.985 6.523 Vibration 3 0.593 1.985 6.233 Vibration 4 0.594 1.983 5.633 Vibration 5 0.594 1.983 5.551 Vibration 6 0.595 1.979 4.970 Vibration 7 0.596 1.974 4.512 Vibration 8 0.597 1.971 4.272 Vibration 9 0.599 1.965 3.968 Vibration 10 0.601 1.959 3.750 Vibration 11 0.605 1.944 3.338 Vibration 12 0.615 1.911 2.776 Vibration 13 0.618 1.904 2.683 Vibration 14 0.621 1.895 2.584 Vibration 15 0.625 1.879 2.436 Vibration 16 0.631 1.860 2.274 Vibration 17 0.639 1.837 2.113 Vibration 18 0.645 1.816 1.988 Vibration 19 0.649 1.804 1.924 Vibration 20 0.663 1.761 1.721 Vibration 21 0.675 1.724 1.581 Vibration 22 0.681 1.706 1.520 Vibration 23 0.683 1.702 1.505 Vibration 24 0.686 1.691 1.471 Vibration 25 0.701 1.650 1.349 Vibration 26 0.719 1.599 1.220 Vibration 27 0.747 1.519 1.052 Vibration 28 0.755 1.498 1.011 Vibration 29 0.762 1.481 0.981 Vibration 30 0.769 1.461 0.947 Vibration 31 0.772 1.454 0.935 Vibration 32 0.796 1.394 0.842 Vibration 33 0.821 1.330 0.755 Vibration 34 0.827 1.316 0.736 Vibration 35 0.839 1.289 0.704 Vibration 36 0.890 1.172 0.576 Vibration 37 0.895 1.161 0.565 Vibration 38 0.924 1.101 0.508 Vibration 39 0.927 1.094 0.503 Vibration 40 0.930 1.088 0.497 Vibration 41 0.938 1.071 0.482 Vibration 42 0.952 1.045 0.460 Q Log10(Q) Ln(Q) Total Bot 0.204898-135 -135.688461 -312.434229 Total V=0 0.844123D+28 27.926406 64.302925 Vib (Bot) 0.211640-151 -151.674403 -349.243219 Vib (Bot) 1 0.145456D+02 1.162732 2.677290 Vib (Bot) 2 0.979068D+01 0.990813 2.281431 Vib (Bot) 3 0.846030D+01 0.927386 2.135384 Vib (Bot) 4 0.624910D+01 0.795817 1.832437 Vib (Bot) 5 0.599549D+01 0.777825 1.791008 Vib (Bot) 6 0.446745D+01 0.650060 1.496818 Vib (Bot) 7 0.353898D+01 0.548878 1.263838 Vib (Bot) 8 0.313042D+01 0.495602 1.141166 Vib (Bot) 9 0.267839D+01 0.427874 0.985217 Vib (Bot) 10 0.239389D+01 0.379104 0.872918 Vib (Bot) 11 0.193083D+01 0.285745 0.657951 Vib (Bot) 12 0.143086D+01 0.155599 0.358279 Vib (Bot) 13 0.136004D+01 0.133552 0.307514 Vib (Bot) 14 0.128784D+01 0.109861 0.252965 Vib (Bot) 15 0.118546D+01 0.073889 0.170135 Vib (Bot) 16 0.108185D+01 0.034166 0.078671 Vib (Bot) 17 0.985234D+00 -0.006461 -0.014876 Vib (Bot) 18 0.914827D+00 -0.038661 -0.089020 Vib (Bot) 19 0.879986D+00 -0.055524 -0.127849 Vib (Bot) 20 0.776004D+00 -0.110136 -0.253597 Vib (Bot) 21 0.708418D+00 -0.149711 -0.344721 Vib (Bot) 22 0.680267D+00 -0.167321 -0.385270 Vib (Bot) 23 0.673643D+00 -0.171570 -0.395055 Vib (Bot) 24 0.658078D+00 -0.181722 -0.418432 Vib (Bot) 25 0.603982D+00 -0.218976 -0.504211 Vib (Bot) 26 0.549387D+00 -0.260121 -0.598952 Vib (Bot) 27 0.480842D+00 -0.317998 -0.732216 Vib (Bot) 28 0.464808D+00 -0.332727 -0.766131 Vib (Bot) 29 0.452816D+00 -0.344078 -0.792269 Vib (Bot) 30 0.439631D+00 -0.356911 -0.821819 Vib (Bot) 31 0.434795D+00 -0.361715 -0.832880 Vib (Bot) 32 0.398886D+00 -0.399152 -0.919080 Vib (Bot) 33 0.365577D+00 -0.437021 -1.006279 Vib (Bot) 34 0.358425D+00 -0.445601 -1.026035 Vib (Bot) 35 0.345980D+00 -0.460949 -1.061374 Vib (Bot) 36 0.297413D+00 -0.526639 -1.212632 Vib (Bot) 37 0.293295D+00 -0.532696 -1.226577 Vib (Bot) 38 0.271632D+00 -0.566020 -1.303308 Vib (Bot) 39 0.269420D+00 -0.569570 -1.311483 Vib (Bot) 40 0.267221D+00 -0.573130 -1.319680 Vib (Bot) 41 0.261495D+00 -0.582536 -1.341340 Vib (Bot) 42 0.252929D+00 -0.597001 -1.374646 Vib (V=0) 0.871895D+12 11.940464 27.493934 Vib (V=0) 1 0.150542D+02 1.177658 2.711657 Vib (V=0) 2 0.103034D+02 1.012982 2.332478 Vib (V=0) 3 0.897506D+01 0.953037 2.194449 Vib (V=0) 4 0.676907D+01 0.830529 1.912364 Vib (V=0) 5 0.651631D+01 0.814001 1.874308 Vib (V=0) 6 0.499535D+01 0.698566 1.608507 Vib (V=0) 7 0.407412D+01 0.610034 1.404656 Vib (V=0) 8 0.367010D+01 0.564677 1.300218 Vib (V=0) 9 0.322466D+01 0.508484 1.170828 Vib (V=0) 10 0.294555D+01 0.469166 1.080294 Vib (V=0) 11 0.249452D+01 0.396987 0.914097 Vib (V=0) 12 0.201571D+01 0.304428 0.700971 Vib (V=0) 13 0.194904D+01 0.289820 0.667335 Vib (V=0) 14 0.188149D+01 0.274503 0.632066 Vib (V=0) 15 0.178660D+01 0.252026 0.580312 Vib (V=0) 16 0.169180D+01 0.228350 0.525795 Vib (V=0) 17 0.160485D+01 0.205434 0.473028 Vib (V=0) 18 0.154255D+01 0.188239 0.433436 Vib (V=0) 19 0.151211D+01 0.179585 0.413509 Vib (V=0) 20 0.142314D+01 0.153247 0.352864 Vib (V=0) 21 0.136710D+01 0.135799 0.312689 Vib (V=0) 22 0.134425D+01 0.128481 0.295838 Vib (V=0) 23 0.133892D+01 0.126756 0.291867 Vib (V=0) 24 0.132648D+01 0.122700 0.282528 Vib (V=0) 25 0.128409D+01 0.108595 0.250049 Vib (V=0) 26 0.124285D+01 0.094419 0.217407 Vib (V=0) 27 0.119369D+01 0.076892 0.177051 Vib (V=0) 28 0.118268D+01 0.072866 0.167779 Vib (V=0) 29 0.117457D+01 0.069878 0.160901 Vib (V=0) 30 0.116579D+01 0.066620 0.153399 Vib (V=0) 31 0.116261D+01 0.065433 0.150664 Vib (V=0) 32 0.113962D+01 0.056759 0.130692 Vib (V=0) 33 0.111939D+01 0.048982 0.112786 Vib (V=0) 34 0.111520D+01 0.047352 0.109032 Vib (V=0) 35 0.110803D+01 0.044552 0.102585 Vib (V=0) 36 0.108177D+01 0.034134 0.078597 Vib (V=0) 37 0.107967D+01 0.033293 0.076659 Vib (V=0) 38 0.106902D+01 0.028986 0.066742 Vib (V=0) 39 0.106797D+01 0.028558 0.065757 Vib (V=0) 40 0.106693D+01 0.028135 0.064783 Vib (V=0) 41 0.106425D+01 0.027044 0.062272 Vib (V=0) 42 0.106033D+01 0.025442 0.058583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.269525D+08 7.430598 17.109585 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001449 -0.000000650 -0.000001210 2 9 -0.000001460 -0.000000042 0.000001322 3 9 0.000004360 0.000000374 -0.000002209 4 8 0.000001655 -0.000001906 0.000007956 5 7 0.000001113 -0.000001497 0.000001493 6 7 -0.000005187 -0.000001346 0.000004689 7 7 0.000000262 -0.000000638 0.000008023 8 7 0.000003076 0.000001159 -0.000004767 9 7 -0.000002055 0.000001603 -0.000002341 10 6 0.000002110 0.000007668 -0.000008742 11 6 -0.000007851 -0.000004061 -0.000000596 12 6 0.000003542 0.000007486 0.000000318 13 6 -0.000010482 -0.000006595 0.000003760 14 6 0.000012555 0.000006523 -0.000001251 15 6 -0.000004559 -0.000001758 -0.000001585 16 6 -0.000005470 -0.000003692 0.000002825 17 6 0.000001042 -0.000002775 0.000002324 18 6 -0.000002868 -0.000000926 0.000000958 19 6 0.000001808 -0.000002044 0.000000843 20 6 0.000000286 -0.000000048 -0.000002947 21 6 0.000000962 -0.000002456 0.000004038 22 6 -0.000005333 0.000002099 -0.000001969 23 6 0.000003589 -0.000001657 -0.000000956 24 6 -0.000001748 0.000001184 -0.000001196 25 6 0.000002635 -0.000001289 -0.000001316 26 6 0.000005228 -0.000000181 -0.000002713 27 6 0.000002800 -0.000002248 0.000000808 28 6 -0.000009394 0.000006215 0.000000726 29 6 0.000005746 -0.000001053 -0.000000911 30 6 -0.000002603 0.000001024 0.000004274 31 6 -0.000000581 0.000001619 -0.000007949 32 1 -0.000001890 -0.000000006 0.000002470 33 1 0.000001679 0.000002055 0.000000281 34 1 -0.000000329 0.000001791 -0.000005675 35 1 -0.000000382 -0.000000267 -0.000000350 36 1 -0.000000833 -0.000001732 -0.000000657 37 1 -0.000000271 -0.000001428 -0.000000019 38 1 -0.000000651 -0.000001191 0.000000566 39 1 0.000001881 -0.000000019 -0.000001114 40 1 0.000001567 -0.000000446 0.000000056 41 1 -0.000000811 0.000002691 0.000001116 42 1 0.000000981 0.000001195 0.000000977 43 1 -0.000000617 0.000000443 0.000001027 44 1 -0.000000970 -0.000001227 0.000002332 45 1 -0.000001414 -0.000002001 -0.000000344 46 1 0.000002673 0.000000337 0.000000419 47 1 0.000003030 0.000000441 -0.000001044 48 1 0.000001729 -0.000000729 -0.000001742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012555 RMS 0.000003292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008734 RMS 0.000001555 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 --- 0.00130 0.00208 0.00231 0.00314 0.00386 Eigenvalues --- 0.00646 0.00800 0.00948 0.01421 0.01536 Eigenvalues --- 0.01551 0.01614 0.01734 0.01745 0.01810 Eigenvalues --- 0.01865 0.02010 0.02117 0.02281 0.02300 Eigenvalues --- 0.02321 0.02347 0.02372 0.02484 0.02588 Eigenvalues --- 0.02641 0.02754 0.02884 0.02938 0.03254 Eigenvalues --- 0.03574 0.03638 0.03769 0.04252 0.04316 Eigenvalues --- 0.04533 0.04548 0.04705 0.04863 0.05079 Eigenvalues --- 0.05269 0.05766 0.06100 0.06435 0.07220 Eigenvalues --- 0.07630 0.07793 0.08244 0.08389 0.09391 Eigenvalues --- 0.10319 0.10712 0.10961 0.11299 0.11506 Eigenvalues --- 0.11577 0.11743 0.11910 0.12016 0.12061 Eigenvalues --- 0.12691 0.13591 0.14632 0.15280 0.15923 Eigenvalues --- 0.16133 0.17367 0.17504 0.17647 0.17813 Eigenvalues --- 0.18026 0.18359 0.18629 0.19245 0.19262 Eigenvalues --- 0.19454 0.19507 0.19581 0.20764 0.21060 Eigenvalues --- 0.21639 0.22303 0.22348 0.23033 0.23353 Eigenvalues --- 0.24886 0.25721 0.25839 0.26327 0.27126 Eigenvalues --- 0.28685 0.28987 0.29467 0.30069 0.32777 Eigenvalues --- 0.33008 0.33115 0.33633 0.33646 0.33879 Eigenvalues --- 0.34225 0.34326 0.34633 0.35044 0.35641 Eigenvalues --- 0.35907 0.36071 0.36130 0.36272 0.36381 Eigenvalues --- 0.36725 0.36791 0.36823 0.37121 0.37481 Eigenvalues --- 0.37534 0.37709 0.38431 0.38762 0.41128 Eigenvalues --- 0.41552 0.42364 0.42702 0.44289 0.45259 Eigenvalues --- 0.45778 0.45981 0.46036 0.47076 0.47280 Eigenvalues --- 0.47580 0.48310 0.50654 0.50876 0.51840 Eigenvalues --- 0.55958 0.59653 1.21681 Angle between quadratic step and forces= 76.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019186 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30920 -0.00000 0.00000 -0.00001 -0.00001 3.30919 R2 3.26129 0.00000 0.00000 0.00001 0.00001 3.26130 R3 2.58617 0.00000 0.00000 0.00001 0.00001 2.58617 R4 2.56573 0.00000 0.00000 0.00002 0.00002 2.56575 R5 2.67354 0.00000 0.00000 0.00001 0.00001 2.67355 R6 1.84156 -0.00001 0.00000 -0.00001 -0.00001 1.84155 R7 2.57003 -0.00000 0.00000 -0.00000 -0.00000 2.57003 R8 2.55210 -0.00000 0.00000 -0.00001 -0.00001 2.55209 R9 2.74831 -0.00000 0.00000 -0.00001 -0.00001 2.74830 R10 2.49732 0.00000 0.00000 0.00002 0.00002 2.49733 R11 2.57379 -0.00001 0.00000 -0.00002 -0.00002 2.57376 R12 2.49844 0.00000 0.00000 0.00001 0.00001 2.49845 R13 2.46075 -0.00000 0.00000 0.00000 0.00000 2.46075 R14 2.61563 0.00000 0.00000 0.00001 0.00001 2.61564 R15 2.18499 -0.00000 0.00000 -0.00000 -0.00000 2.18499 R16 2.03970 -0.00000 0.00000 0.00000 0.00000 2.03970 R17 2.03846 -0.00000 0.00000 -0.00000 -0.00000 2.03845 R18 2.95267 0.00000 0.00000 0.00001 0.00001 2.95268 R19 2.05891 -0.00000 0.00000 -0.00000 -0.00000 2.05891 R20 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 R21 2.97821 -0.00001 0.00000 -0.00005 -0.00005 2.97816 R22 2.89672 0.00001 0.00000 0.00003 0.00003 2.89675 R23 2.91452 0.00000 0.00000 0.00001 0.00001 2.91454 R24 2.85461 0.00000 0.00000 0.00001 0.00001 2.85462 R25 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R26 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R27 2.06344 -0.00000 0.00000 -0.00001 -0.00001 2.06344 R28 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R29 2.59064 -0.00000 0.00000 -0.00000 -0.00000 2.59064 R30 2.03716 0.00000 0.00000 0.00000 0.00000 2.03716 R31 2.78463 -0.00000 0.00000 -0.00000 -0.00000 2.78462 R32 2.70109 -0.00000 0.00000 -0.00000 -0.00000 2.70109 R33 2.65389 0.00000 0.00000 0.00001 0.00001 2.65390 R34 2.65212 0.00000 0.00000 0.00000 0.00000 2.65212 R35 2.61919 -0.00000 0.00000 -0.00001 -0.00001 2.61918 R36 2.04647 0.00000 0.00000 -0.00000 -0.00000 2.04647 R37 2.65228 0.00000 0.00000 0.00001 0.00001 2.65229 R38 2.04608 0.00000 0.00000 0.00000 0.00000 2.04608 R39 2.64965 0.00000 0.00000 -0.00000 -0.00000 2.64964 R40 2.62195 -0.00000 0.00000 -0.00000 -0.00000 2.62195 R41 2.04624 0.00000 0.00000 0.00000 0.00000 2.04624 R42 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R43 2.64307 -0.00000 0.00000 -0.00001 -0.00001 2.64307 R44 2.63795 0.00000 0.00000 0.00001 0.00001 2.63796 R45 2.61642 0.00000 0.00000 0.00001 0.00001 2.61643 R46 2.04154 -0.00000 0.00000 -0.00000 -0.00000 2.04154 R47 2.61653 -0.00000 0.00000 -0.00001 -0.00001 2.61652 R48 2.63096 0.00000 0.00000 0.00001 0.00001 2.63097 R49 2.04502 -0.00000 0.00000 -0.00000 -0.00000 2.04502 R50 2.61624 -0.00000 0.00000 -0.00001 -0.00001 2.61623 R51 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 A1 1.55880 0.00000 0.00000 0.00000 0.00000 1.55880 A2 1.87772 -0.00000 0.00000 -0.00000 -0.00000 1.87772 A3 1.90610 0.00000 0.00000 0.00001 0.00001 1.90611 A4 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A5 2.26562 -0.00000 0.00000 -0.00000 -0.00000 2.26562 A6 1.79359 -0.00000 0.00000 -0.00001 -0.00001 1.79359 A7 1.79255 0.00000 0.00000 0.00001 0.00001 1.79255 A8 1.96806 -0.00000 0.00000 -0.00000 -0.00000 1.96805 A9 2.00418 0.00000 0.00000 0.00000 0.00000 2.00418 A10 2.12514 -0.00000 0.00000 -0.00002 -0.00002 2.12512 A11 2.15384 0.00000 0.00000 0.00002 0.00002 2.15386 A12 1.92836 -0.00000 0.00000 -0.00001 -0.00001 1.92835 A13 2.15001 0.00000 0.00000 0.00004 0.00004 2.15005 A14 2.20479 -0.00000 0.00000 -0.00003 -0.00003 2.20476 A15 1.98720 -0.00000 0.00000 -0.00000 -0.00000 1.98720 A16 1.89586 0.00000 0.00000 0.00003 0.00003 1.89589 A17 1.85120 0.00000 0.00000 -0.00001 -0.00001 1.85119 A18 1.92631 0.00000 0.00000 0.00002 0.00002 1.92633 A19 1.90762 -0.00000 0.00000 -0.00003 -0.00003 1.90759 A20 1.89222 -0.00000 0.00000 -0.00001 -0.00001 1.89221 A21 1.91665 -0.00000 0.00000 -0.00003 -0.00003 1.91662 A22 1.92523 -0.00000 0.00000 0.00001 0.00001 1.92524 A23 1.86453 0.00000 0.00000 0.00000 0.00000 1.86453 A24 1.90126 0.00000 0.00000 0.00001 0.00001 1.90127 A25 1.92444 0.00000 0.00000 0.00002 0.00002 1.92446 A26 1.93167 -0.00000 0.00000 -0.00001 -0.00001 1.93166 A27 1.95878 -0.00000 0.00000 0.00001 0.00001 1.95878 A28 1.93562 0.00000 0.00000 0.00002 0.00002 1.93564 A29 1.87861 -0.00000 0.00000 -0.00000 -0.00000 1.87861 A30 1.91380 -0.00000 0.00000 -0.00003 -0.00003 1.91377 A31 1.89325 0.00000 0.00000 0.00000 0.00000 1.89325 A32 1.88137 0.00000 0.00000 0.00000 0.00000 1.88137 A33 1.93402 -0.00000 0.00000 -0.00002 -0.00002 1.93400 A34 1.92034 0.00000 0.00000 0.00000 0.00000 1.92034 A35 1.93281 0.00000 0.00000 0.00002 0.00002 1.93283 A36 1.89309 0.00000 0.00000 -0.00000 -0.00000 1.89309 A37 1.89520 -0.00000 0.00000 -0.00001 -0.00001 1.89520 A38 1.88719 -0.00000 0.00000 0.00001 0.00001 1.88720 A39 1.97907 0.00000 0.00000 0.00001 0.00001 1.97908 A40 2.13348 0.00000 0.00000 0.00003 0.00003 2.13351 A41 2.17043 -0.00000 0.00000 -0.00004 -0.00004 2.17039 A42 1.93094 -0.00000 0.00000 -0.00000 -0.00000 1.93094 A43 2.10230 0.00000 0.00000 -0.00001 -0.00001 2.10229 A44 2.24972 0.00000 0.00000 0.00001 0.00001 2.24974 A45 1.98785 0.00000 0.00000 0.00000 0.00000 1.98785 A46 2.08970 -0.00000 0.00000 -0.00001 -0.00001 2.08969 A47 2.20552 -0.00000 0.00000 0.00000 0.00000 2.20553 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09762 0.00000 0.00000 0.00001 0.00001 2.09763 A50 2.06977 0.00000 0.00000 -0.00000 -0.00000 2.06977 A51 2.11129 -0.00000 0.00000 0.00000 0.00000 2.11129 A52 2.09866 0.00000 0.00000 0.00000 0.00000 2.09866 A53 2.07312 -0.00000 0.00000 -0.00001 -0.00001 2.07311 A54 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A55 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09852 A56 2.09164 0.00000 0.00000 -0.00000 -0.00000 2.09164 A57 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A58 2.09867 -0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.00003 -1.10164 D48 -0.01622 0.00000 0.00000 0.00005 0.00005 -0.01617 D49 3.13694 -0.00000 0.00000 0.00002 0.00002 3.13696 D50 2.06574 -0.00000 0.00000 0.00002 0.00002 2.06576 D51 -1.06428 -0.00000 0.00000 -0.00001 -0.00001 -1.06428 D52 -2.11260 0.00000 0.00000 0.00004 0.00004 -2.11256 D53 1.04057 0.00000 0.00000 0.00001 0.00001 1.04058 D54 1.02971 0.00000 0.00000 0.00002 0.00002 1.02973 D55 3.12320 -0.00000 0.00000 0.00000 0.00000 3.12320 D56 -1.07461 0.00000 0.00000 0.00003 0.00003 -1.07458 D57 -1.12972 -0.00000 0.00000 0.00001 0.00001 -1.12971 D58 0.96377 -0.00000 0.00000 -0.00001 -0.00001 0.96376 D59 3.04914 0.00000 0.00000 0.00002 0.00002 3.04916 D60 3.10303 0.00000 0.00000 0.00002 0.00002 3.10306 D61 -1.08666 -0.00000 0.00000 0.00001 0.00001 -1.08665 D62 0.99871 0.00000 0.00000 0.00003 0.00003 0.99875 D63 2.32367 0.00000 0.00000 -0.00010 -0.00010 2.32357 D64 -0.84141 0.00000 0.00000 -0.00009 -0.00009 -0.84151 D65 -1.78657 -0.00000 0.00000 -0.00010 -0.00010 -1.78667 D66 1.33153 0.00000 0.00000 -0.00009 -0.00009 1.33144 D67 0.27127 -0.00000 0.00000 -0.00011 -0.00011 0.27116 D68 -2.89381 -0.00000 0.00000 -0.00010 -0.00010 -2.89391 D69 -0.01177 -0.00000 0.00000 0.00000 0.00000 -0.01176 D70 -3.13671 -0.00000 0.00000 0.00000 0.00000 -3.13671 D71 3.10662 0.00000 0.00000 0.00001 0.00001 3.10663 D72 -0.01832 -0.00000 0.00000 0.00001 0.00001 -0.01831 D73 2.87480 0.00000 0.00000 0.00017 0.00017 2.87497 D74 -0.27016 0.00000 0.00000 0.00016 0.00016 -0.27000 D75 -0.28432 0.00000 0.00000 0.00017 0.00017 -0.28416 D76 2.85390 0.00000 0.00000 0.00016 0.00016 2.85406 D77 3.12738 -0.00000 0.00000 -0.00001 -0.00001 3.12737 D78 -0.03140 -0.00000 0.00000 0.00000 0.00000 -0.03140 D79 -0.01089 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D80 3.11350 -0.00000 0.00000 0.00001 0.00001 3.11351 D81 -3.12923 0.00000 0.00000 0.00001 0.00001 -3.12922 D82 0.00527 0.00000 0.00000 0.00001 0.00001 0.00528 D83 0.00908 0.00000 0.00000 -0.00000 -0.00000 0.00908 D84 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D85 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D86 3.13794 0.00000 0.00000 0.00001 0.00001 3.13794 D87 -3.11929 -0.00000 0.00000 -0.00001 -0.00001 -3.11930 D88 0.01329 0.00000 0.00000 -0.00000 -0.00000 0.01329 D89 3.14129 0.00000 0.00000 0.00001 0.00001 3.14131 D90 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D91 0.00868 0.00000 0.00000 0.00000 0.00000 0.00869 D92 -3.13045 -0.00000 0.00000 -0.00000 -0.00000 -3.13045 D93 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14010 D94 0.00033 -0.00000 0.00000 -0.00001 -0.00001 0.00031 D95 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D96 3.13945 -0.00000 0.00000 -0.00000 -0.00000 3.13945 D97 -0.00177 0.00000 0.00000 0.00000 0.00000 -0.00177 D98 -3.13625 0.00000 0.00000 0.00000 0.00000 -3.13625 D99 3.13801 0.00000 0.00000 0.00000 0.00000 3.13801 D100 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D101 -3.13239 -0.00000 0.00000 -0.00002 -0.00002 -3.13240 D102 0.00816 -0.00000 0.00000 -0.00003 -0.00003 0.00813 D103 -0.00162 0.00000 0.00000 0.00001 0.00001 -0.00161 D104 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D105 -0.00849 0.00000 0.00000 0.00002 0.00002 -0.00848 D106 3.13270 0.00000 0.00000 0.00000 0.00000 3.13271 D107 -3.13892 -0.00000 0.00000 -0.00001 -0.00001 -3.13893 D108 0.00228 -0.00000 0.00000 -0.00002 -0.00002 0.00226 D109 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D110 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D111 0.00139 0.00000 0.00000 0.00002 0.00002 0.00141 D112 -3.14023 0.00000 0.00000 0.00003 0.00003 -3.14021 D113 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D114 -0.00030 -0.00000 0.00000 -0.00001 -0.00001 -0.00031 D115 0.00050 -0.00000 0.00000 -0.00001 -0.00001 0.00049 D116 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D119 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D120 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D121 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D122 -0.00153 0.00000 0.00000 0.00002 0.00002 -0.00151 D123 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D124 3.13939 0.00000 0.00000 0.00001 0.00001 3.13940 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-2.775240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7512 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7258 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3685 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3577 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4148 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,6) 1.36 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3505 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4543 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3215 -DE/DX = 0.0 ! ! R11 R(7,10) 1.362 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3221 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3022 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3841 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1562 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0794 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0787 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5625 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0895 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0886 -DE/DX = 0.0 ! ! R21 R(13,14) 1.576 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5329 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5423 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5106 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0912 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0907 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0919 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0911 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3709 -DE/DX = 0.0 ! ! R30 R(17,36) 1.078 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4736 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4294 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4034 -DE/DX = 0.0 ! ! R35 R(21,22) 1.386 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0829 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4035 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0827 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4021 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3875 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0828 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0817 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3987 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3959 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0803 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3846 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3922 -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) 1.0826 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3124 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.5855 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.2116 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9777 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8105 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.7653 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.7053 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.7612 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.8308 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7617 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.4062 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4866 -DE/DX = 0.0 ! ! A13 A(5,11,33) 123.1865 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.325 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.8584 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.6249 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.0659 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3697 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.2988 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4163 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8157 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3077 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8297 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9342 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.2625 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6767 -DE/DX = 0.0 ! ! A27 A(13,14,15) 112.2295 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.9029 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6366 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.6526 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.4751 -DE/DX = 0.0 ! ! A32 A(16,14,35) 107.7944 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.8115 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.0276 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.742 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4662 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5871 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1282 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.3924 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.2391 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.3565 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6348 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4527 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8996 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.8953 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.7307 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3672 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.226 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1848 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5889 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9677 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2443 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.7809 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.92 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.236 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.842 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1087 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2451 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.646 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9687 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8354 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.1959 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9058 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4113 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.6816 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2984 -DE/DX = 0.0 ! ! A67 A(13,26,31) 123.151 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.5476 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9519 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7135 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3346 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4085 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.6849 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.9067 -DE/DX = 0.0 ! ! A75 A(28,29,30) 117.8497 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.6035 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5468 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1876 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3699 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.4425 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3606 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.083 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.5564 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.928 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1116 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0577 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.7317 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4093 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3906 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3086 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -46.7647 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.1148 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) -0.1769 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.958 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) 0.1352 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.3989 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) 179.9847 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 0.4506 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -94.194 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 142.3918 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 26.0333 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.9718 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.4424 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -153.8009 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.1678 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.7701 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0908 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6857 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) -0.0303 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4857 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3122 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.0719 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6458 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.7611 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.3065 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2116 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.1499 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7671 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3279 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.3106 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.0846 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8205 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.459 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -61.843 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.182 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 178.872 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 177.5539 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4211 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.2689 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 56.1675 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.1926 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -63.1174 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9294 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.7336 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.3583 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9787 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.0428 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.6202 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.9981 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.9462 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.5706 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7282 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2199 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.7031 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.7907 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.2612 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.222 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.1365 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.2094 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.3631 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.2909 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.5428 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.8032 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6744 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.7203 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9962 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0497 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.7139 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.479 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.2906 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.5164 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1858 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7994 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6242 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3906 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.2917 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3021 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5204 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8858 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.307 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7905 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.7219 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.7615 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9829 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1241 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4974 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3614 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9153 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0187 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2261 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8774 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.1014 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6941 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7947 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.202 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.4725 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.4675 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.093 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.847 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4867 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.4907 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8468 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.1306 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9806 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0176 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0797 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9221 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9731 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0174 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0286 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9844 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0047 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9559 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9505 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0888 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8902 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0876 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1483 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.8738 -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 0.424316D+01 0.107850D+02 0.359750D+02 x -0.407976D+01 -0.103697D+02 -0.345897D+02 y 0.230766D+00 0.586550D+00 0.195652D+01 z -0.114311D+01 -0.290549D+01 -0.969169D+01 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 0.377268D+03 0.559053D+02 0.622030D+02 aniso 0.228848D+03 0.339118D+02 0.377320D+02 xx 0.394295D+03 0.584285D+02 0.650105D+02 yx -0.542457D+02 -0.803839D+01 -0.894391D+01 yy 0.297506D+03 0.440858D+02 0.490520D+02 zx 0.437887D+02 0.648882D+01 0.721979D+01 zy -0.854595D+02 -0.126638D+02 -0.140904D+02 zz 0.440002D+03 0.652016D+02 0.725466D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -13.12933785 -15.63572553 2.73614298 9 -5.15951092 -20.48701560 3.37125741 9 2.09715690 -17.74360088 -3.37403260 8 -6.88396160 -16.48775655 -3.43054444 7 -7.77303455 -21.87341686 -3.43461131 7 -8.95958957 -21.69747441 -5.70753923 7 -5.93482838 -24.71295323 -5.83808600 7 -11.50335669 -14.52485311 -1.69040454 7 -19.53039451 -9.17562691 -12.44556567 6 -7.79003940 -23.42838212 -7.07600363 6 -5.98095330 -23.68606846 -3.56089755 6 -8.49674061 -20.25796210 -1.33228496 6 -6.87624533 -17.80052590 -1.10151016 6 -8.01666931 -16.08971737 1.05308434 6 -6.45303697 -13.66778251 1.48173050 6 -10.72450022 -15.39464050 0.47573247 6 -15.25000466 -14.47669311 0.54629646 6 -14.06615016 -14.00208247 -1.70861746 6 -18.61029360 -9.99751173 -10.64220841 6 -15.25326058 -12.99256244 -4.01638398 6 -17.88924702 -13.00060693 -4.32406524 6 -18.99684117 -12.01965946 -6.48534218 6 -17.47615582 -11.01048951 -8.40983531 6 -14.84110042 -11.00712781 -8.13217817 6 -13.75182622 -11.99017321 -5.95922786 6 -4.11732105 -18.46864919 -0.52450409 6 -2.20082145 -17.79693203 -2.21614842 6 0.28420199 -18.42536847 -1.69136661 6 0.99809667 -19.71575607 0.46999741 6 -0.88763197 -20.39974737 2.17238486 6 -3.37189331 -19.77136828 1.64483844 1 -8.29682642 -23.78325577 -9.01961155 1 -4.79280313 -24.19223374 -1.98374584 1 -8.54472082 -15.71725495 -3.62943576 1 -8.00673602 -17.19100235 2.79635529 1 -17.20131293 -14.18418857 1.05311581 1 -19.09328440 -13.80634951 -2.87868301 1 -21.03128017 -12.04312755 -6.70202841 1 -13.66218671 -10.23342858 -9.61495937 1 -11.71856852 -11.97460300 -5.75011828 1 -2.67008880 -16.79018251 -3.92908103 1 2.96258634 -20.17146602 0.80941569 1 -0.45030030 -21.40976525 3.89680030 1 -8.38788386 -21.35417255 0.40713470 1 -10.46294898 -19.74777628 -1.65695197 1 -6.35386267 -12.54510431 -0.24402917 1 -7.32064410 -12.51885917 2.95991544 1 -4.53373889 -14.13302998 2.07431493 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.424316D+01 0.107850D+02 0.359750D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.424316D+01 0.107850D+02 0.359750D+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 0.377268D+03 0.559053D+02 0.622030D+02 aniso 0.228848D+03 0.339118D+02 0.377320D+02 xx 0.419060D+03 0.620983D+02 0.690936D+02 yx -0.595326D+02 -0.882183D+01 -0.981561D+01 yy 0.284555D+03 0.421667D+02 0.469168D+02 zx 0.556623D+02 0.824830D+01 0.917747D+01 zy -0.659331D+02 -0.977028D+01 -0.108709D+02 zz 0.428188D+03 0.634509D+02 0.705987D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\17-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,-2.9392226989,8. 0473328378,6.7401216331\F,-2.0106071551,10.8005535601,2.7341547426\F,2 .405050782,9.3162432667,-0.0753753108\O,1.1150015477,8.4558243196,4.46 61255013\N,1.1066283106,11.2796547331,5.0740619037\N,2.0886382782,11.0 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HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 23 hours 47 minutes 53.0 seconds. Elapsed time: 0 days 5 hours 57 minutes 24.1 seconds. File lengths (MBytes): RWF= 2763 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Sat Feb 17 09:47:33 2024.